diff options
Diffstat (limited to '5x_cv/csv/smiles/MDD_constitutional.csv.~1~')
| -rw-r--r-- | 5x_cv/csv/smiles/MDD_constitutional.csv.~1~ | 1201 |
1 files changed, 0 insertions, 1201 deletions
diff --git a/5x_cv/csv/smiles/MDD_constitutional.csv.~1~ b/5x_cv/csv/smiles/MDD_constitutional.csv.~1~ deleted file mode 100644 index d544a58..0000000 --- a/5x_cv/csv/smiles/MDD_constitutional.csv.~1~ +++ /dev/null @@ -1,1201 +0,0 @@ -SMILES,nAtom,nAtomLC,nAtomP,ALogP,LipinskiFailures,nAtomLAC,nAromBond,nRotB,MLogP,ALogp2,XLogP,nHBDon,nB,LipinksiFailures,naAromAtom,AMR -CCOC(=Nc1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1)O, 55.0, 6.0, 19.0, 0.729600012302399, 0.0, 3.0, 12.0, 7.0, 3.0, 0.532316148281097, 3.6489999294281, 1.0, 33.0, , 12.0, 67.6804962158203 -[Br-].COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1, 44.0, 2.0, 12.0, , 0.0, 0.0, 10.0, 3.0, 2.77999997138977, , 3.69099998474121, 0.0, 23.0, , 10.0, -NC1C[C@@H](O[C@@H](C)[C@H]1O)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2cccc(O)c2C1=O)C(=O)C, 64.0, 2.0, 19.0, -4.15530014038086, 1.0, 0.0, 12.0, 3.0, 3.10999989509583, 17.2665176391602, -1.5900000333786, 6.0, 41.0, , 12.0, 78.8345031738281 -OCc1ccccc1, 16.0, 2.0, 6.0, -0.44870001077652, 0.0, 0.0, 6.0, 1.0, 2.11999988555908, 0.201331689953804, 2.40899991989136, 1.0, 8.0, , 6.0, 7.27680015563965 -CNC(C)Cc1ccccc1OC, 30.0, 5.0, 7.0, -0.306600004434586, 0.0, 3.0, 6.0, 4.0, 2.45000004768372, 0.0940035581588745, 2.68400001525879, 1.0, 13.0, , 6.0, 30.4745006561279 -CC(CON=O)CC, 19.0, 8.0, 3.0, -2.14109992980957, 0.0, 4.0, 0.0, 4.0, 1.67999994754791, 4.58430910110474, 2.49900007247925, 0.0, 7.0, , 0.0, 28.8693008422852 -COc1cc(cc(OC)c1OC)C(=NCc1ccc(OCCN(C)C)cc1)O, 56.0, 6.0, 12.0, -0.36269998550415, 0.0, 2.0, 12.0, 10.0, 3.0, 0.131551295518875, 2.59299993515015, 1.0, 29.0, , 12.0, 60.2840995788574 -NCC1O[C@H](OC2[C@@H](N)C[C@@H](N)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)C(N)C[C@@H]1O, 69.0, 2.0, 0.0, -7.56059980392456, 2.0, 0.0, 0.0, 6.0, 1.89999997615814, 57.1626739501953, -5.38100004196167, 10.0, 34.0, , 0.0, 102.787300109863 -O=C(c1cccnc1)C(C)(C)c1cccnc1, 31.0, 5.0, 8.0, 0.65039998292923, 0.0, 3.0, 12.0, 3.0, 2.67000007629395, 0.423020154237747, 2.10500001907349, 0.0, 18.0, , 12.0, 18.9706993103027 -Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1, 29.0, 2.0, 17.0, -1.92499995231628, 0.0, 0.0, 12.0, 2.0, 2.23000001907349, 3.70562505722046, 1.23300004005432, 2.0, 18.0, , 12.0, 17.0858001708984 -COc1ccc2CC3N(C)CC[C@@]45C(Oc1c25)[C@@H](O)C=CC34, 43.0, 2.0, 8.0, -0.308600008487701, 0.0, 0.0, 6.0, 1.0, 3.0, 0.0952339619398117, 1.31500005722046, 1.0, 26.0, , 6.0, 60.8292999267578 -CCCC(=O)O[C@@]1([C@@H](C)CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]12C)C(=O)COC(=O)CC, 76.0, 8.0, 6.0, -0.321399986743927, 0.0, 4.0, 0.0, 9.0, 3.76999998092651, 0.103297956287861, 3.26399993896484, 1.0, 40.0, , 0.0, 132.556900024414 -CC(=O)OCC(=O)[C@@]1(O)CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3(F)[C@@H](O)C[C@]12C, 61.0, 7.0, 4.0, -0.513400018215179, 0.0, 2.0, 0.0, 4.0, 3.22000002861023, 0.263579547405243, 0.684000015258789, 2.0, 33.0, , 0.0, 105.120796203613 -OCC1O[C@H](C[C@@H]1O)n1cnc2c(N)nc(Cl)nc12, 31.0, 2.0, 9.0, -1.75680005550385, 0.0, 0.0, 10.0, 2.0, 1.57000005245209, 3.08634614944458, -0.691999971866608, 4.0, 21.0, , 6.0, 37.4575996398926 -Cc1onc(c1)C(=O)NNCc1ccccc1, 30.0, 5.0, 6.0, -0.758199989795685, 0.0, 0.0, 11.0, 5.0, 2.23000001907349, 0.574867248535156, 3.76900005340576, 3.0, 18.0, , 6.0, 22.8052997589111 -O[C@@H]1[C@H](O)[C@H](O)C(O)[C@H](O)C1O, 24.0, 0.0, 0.0, -3.06419992446899, 1.0, 0.0, 0.0, 0.0, 1.46000003814697, 9.38932132720947, -1.45799994468689, 6.0, 12.0, , 0.0, 35.7750015258789 -O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C, 45.0, 10.0, 7.0, 0.467700004577637, 0.0, 3.0, 5.0, 7.0, 2.00999999046326, 0.218743294477463, 0.254000008106232, 4.0, 22.0, , 5.0, 70.9658966064453 -CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12, 40.0, 6.0, 13.0, 1.30110001564026, 0.0, 3.0, 12.0, 4.0, 2.89000010490417, 1.69286119937897, 4.45699977874756, 0.0, 23.0, , 12.0, 42.9345016479492 -COc1ccc(cc1)C(=Nc1ccc(cc1)CCN1CCCCC1C)O, 54.0, 3.0, 16.0, -0.704500019550323, 1.0, 2.0, 12.0, 6.0, 3.44000005722046, 0.496320247650146, 5.52199983596802, 1.0, 28.0, , 12.0, 50.5978012084961 -CC(=O)CC(c1ccc(cc1)N(=O)=O)c1c(=O)oc2ccccc2c1O, 43.0, 5.0, 9.0, -1.04649996757507, 0.0, 4.0, 12.0, 5.0, 2.77999997138977, 1.09516227245331, 3.70099997520447, 1.0, 28.0, , 12.0, 37.6540985107422 -Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N, 25.0, 3.0, 15.0, -1.54359996318817, 0.0, 0.0, 6.0, 1.0, 1.12999999523163, 2.38270092010498, -1.26300001144409, 3.0, 18.0, , 6.0, 35.4327011108398 -CCCCCCCCCC(=O)O[C@H]1CC[C@H]2C3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C, 75.0, 12.0, 4.0, -1.6842999458313, 1.0, 10.0, 0.0, 10.0, 4.21000003814697, 2.83686637878418, 8.19900035858154, 0.0, 34.0, , 0.0, 110.760902404785 -Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)N(=O)=O, 31.0, 2.0, 19.0, -0.58899998664856, 0.0, 0.0, 12.0, 3.0, 2.33999991416931, 0.346920996904373, 4.61499977111816, 2.0, 21.0, , 12.0, 18.8631000518799 -Fc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(Br)cc1, 49.0, 5.0, 8.0, -0.421700000762939, 0.0, 4.0, 12.0, 6.0, 3.22000002861023, 0.177830889821053, 4.83500003814697, 1.0, 28.0, , 12.0, 50.0037994384766 -CCN1C(=NC(c2ccccc2)C1=O)O, 27.0, 2.0, 6.0, -0.00240000011399388, 0.0, 2.0, 6.0, 2.0, 2.23000001907349, 5.76000002183719e-06, 2.43799996376038, 1.0, 16.0, , 6.0, 29.2322998046875 -CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1, 61.0, 10.0, 7.0, -0.111599996685982, 1.0, 3.0, 12.0, 10.0, 3.76999998092651, 0.0124545600265265, 6.7979998588562, 0.0, 29.0, , 12.0, 59.1772003173828 -OC(=O)[C@@H]1N2[C@@H](CC2=O)OC1=CCO, 23.0, 3.0, 3.0, -1.44649994373322, 0.0, 2.0, 0.0, 2.0, 1.67999994754791, 2.09236216545105, -1.51900005340576, 2.0, 15.0, , 0.0, 44.252498626709 -Cc1nc2ccccc2c(=O)n1c1ccccc1C, 35.0, 0.0, 16.0, 0.0601000003516674, 0.0, 0.0, 12.0, 1.0, 2.89000010490417, 0.00361201004125178, 4.57800006866455, 1.0, 21.0, , 12.0, 24.6993999481201 -CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12, 37.0, 2.0, 6.0, 0.956799983978271, 1.0, 0.0, 12.0, 2.0, 3.0, 0.915466248989105, 5.87400007247925, 1.0, 22.0, , 12.0, 34.7689018249512 -C[C@@H]1N[C@H](C)CN(C1)c1c(F)c(N)c2c(c1F)n(cc(C(=O)O)c2=O)C1CC1, 52.0, 2.0, 11.0, -1.42260003089905, 0.0, 0.0, 6.0, 3.0, 2.55999994277954, 2.02379083633423, 0.462000012397766, 3.0, 31.0, , 6.0, 73.2008972167969 -[Br-].[Br-].CC(=O)OC1CC2CC[C@@H]3C(CCC4(C)C3CC(N3CC[N+](C)(C)CC3)[C@@H]4OC(=O)C)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1, 107.0, 4.0, 3.0, , 1.0, 2.0, 0.0, 6.0, 4.21000003814697, , 5.8439998626709, 0.0, 48.0, , 0.0, -CNC1Cc2c(CC1)[nH]c1ccc(cc21)C(=N)O, 34.0, 2.0, 10.0, -0.420100003480911, 0.0, 0.0, 10.0, 2.0, 2.55999994277954, 0.176484003663063, 2.2720000743866, 4.0, 20.0, , 6.0, 33.0998001098633 -OCc1c(CO)cnc(C)c1O, 23.0, 2.0, 7.0, -0.918200016021729, 0.0, 0.0, 6.0, 2.0, 1.89999997615814, 0.843091249465942, -0.676999986171722, 3.0, 12.0, , 6.0, 22.850700378418 -Nc1ccc(cc1)S(=O)(=O)Nc1nnc(C)s1, 27.0, 4.0, 16.0, -1.04449999332428, 0.0, 0.0, 11.0, 3.0, 1.57000005245209, 1.09098029136658, 1.02999997138977, 3.0, 18.0, , 11.0, 29.0559005737305 -O=C1CCC2(C)C(=C1)C[C@H](C)C1[C@@H]2CCC2(C)[C@H]1CC[C@]2(C)O, 55.0, 0.0, 4.0, 1.41849994659424, 0.0, 0.0, 0.0, 0.0, 3.54999995231628, 2.01214218139648, 4.55999994277954, 1.0, 26.0, , 0.0, 92.8587036132812 -CC(=O)CCCCn1c(=O)c2n(C)cnc2n(C)c1=O, 38.0, 7.0, 6.0, -1.31690001487732, 0.0, 6.0, 5.0, 5.0, 2.11999988555908, 1.73422563076019, -0.104000002145767, 1.0, 21.0, , 0.0, 55.0304985046387 -COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1, 46.0, 9.0, 7.0, -0.901400029659271, 0.0, 3.0, 6.0, 10.0, 2.67000007629395, 0.812521934509277, 2.2960000038147, 2.0, 21.0, , 6.0, 56.9043006896973 -COC1(N=C(O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(=C(CSc3nnnn3C)CO[C@H]12)C(=O)O, 56.0, 7.0, 8.0, -1.29999995231628, 1.0, 3.0, 11.0, 9.0, 1.89999997615814, 1.69000005722046, -1.15600001811981, 4.0, 39.0, , 11.0, 85.1945037841797 -OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O, 36.0, 20.0, 3.0, -1.71679997444153, 1.0, 2.0, 0.0, 11.0, 1.46000003814697, 2.94740223884583, -2.55599999427795, 4.0, 19.0, , 0.0, 62.3456001281738 -[I-].[I-].[I-].CC[N+](CC)(CC)CCOc1c(cccc1OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC, 99.0, 10.0, 9.0, , 2.0, 2.0, 6.0, 21.0, 3.76999998092651, , 7.40700006484985, 0.0, 36.0, , 6.0, -CCOC(=O)C, 14.0, 6.0, 3.0, 0.271499991416931, 0.0, 2.0, 0.0, 2.0, 1.67999994754791, 0.0737122520804405, 0.663999974727631, 0.0, 5.0, , 0.0, 21.706600189209 -Clc1cc(c2cc(Cl)cc(N(=O)=O)c2O)c(O)c(c1)N(=O)=O, 28.0, 2.0, 20.0, 0.474799990653992, 0.0, 0.0, 12.0, 3.0, 1.67999994754791, 0.22543503344059, 4.51599979400635, 2.0, 23.0, , 12.0, 22.1319999694824 -CCn1c(CC)nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c1=O, 56.0, 3.0, 7.0, -0.247600004076958, 0.0, 3.0, 6.0, 7.0, 2.77999997138977, 0.0613057613372803, 3.47000002861023, 1.0, 28.0, , 6.0, 77.8172988891602 -CNCC12CCC(c3ccccc13)c1ccccc21, 38.0, 3.0, 6.0, -0.489199995994568, 1.0, 0.0, 12.0, 2.0, 3.32999992370605, 0.239316642284393, 7.01599979400635, 1.0, 22.0, , 12.0, 29.4263000488281 -O.O[C@@H](C[C@@H](Cc1ccccc1)C(=N[C@@H]1C(O)Cc2ccccc12)O)CN1CCN(Cc2cccnc2)C[C@H]1C(=NC(C)(C)C)O, 95.0, 9.0, 6.0, 0.108300000429153, , 5.0, 18.0, 12.0, 4.32000017166138, 0.0117288902401924, , 5.0, 49.0, , 18.0, 102.055999755859 -CCn1cc(C(=O)O)c(=O)c2cc3OCOc3cc12, 32.0, 2.0, 11.0, -0.573499977588654, 0.0, 2.0, 6.0, 2.0, 2.23000001907349, 0.328902244567871, 0.569999992847443, 1.0, 21.0, , 6.0, 41.2597007751465 -CO/N=C(/C(=NC1C(=O)N2C(=C(CS[C@H]12)CSc1nc(C)c(CC(=O)O)s1)C(=O)O)O)\c1csc(=N)[nH]1, 59.0, 7.0, 8.0, 1.20329999923706, 1.0, 2.0, 5.0, 10.0, 1.78999996185303, 1.44793093204498, 0.757000029087067, 5.0, 40.0, , 5.0, 126.816703796387 -COc1cc(ccc1Cc1cn(C)c2ccc(N=C(O)OC3CCCC3)cc12)C(=NS(=O)(=O)c1ccccc1C)O, 74.0, 6.0, 19.0, -0.724300026893616, 1.0, 0.0, 22.0, 9.0, 3.76999998092651, 0.52461051940918, 6.99900007247925, 2.0, 45.0, , 18.0, 67.803596496582 -N#Cc1ccc2c(COC2(CCCN(C)C)c2ccc(F)cc2)c1, 45.0, 6.0, 8.0, 0.284000009298325, 0.0, 3.0, 12.0, 5.0, 3.22000002861023, 0.080655999481678, 3.95600008964539, 0.0, 26.0, , 12.0, 42.0723991394043 -OC(=O)c1cc(c(Cl)cc1NCc1ccco1)S(=O)(=O)N, 32.0, 3.0, 14.0, -0.994899988174438, 0.0, 0.0, 11.0, 5.0, 1.78999996185303, 0.989826023578644, 0.88400000333786, 3.0, 22.0, , 11.0, 33.6077995300293 -OCC(=O)[C@@]1(O)CC[C@H]2C3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C, 52.0, 4.0, 8.0, -0.0674000009894371, 0.0, 2.0, 0.0, 2.0, 3.10999989509583, 0.00454276008531451, 1.05799996852875, 3.0, 30.0, , 0.0, 103.683296203613 -OCC(O)COc1ccccc1OC, 28.0, 6.0, 8.0, -1.15369999408722, 0.0, 3.0, 6.0, 5.0, 2.11999988555908, 1.33102369308472, 0.52700001001358, 2.0, 14.0, , 6.0, 26.8864002227783 -CC(=O)CC(c1ccccc1)c1c(=O)oc2ccccc2c1O, 41.0, 5.0, 9.0, -0.999899983406067, 0.0, 4.0, 12.0, 4.0, 3.10999989509583, 0.999800026416779, 4.86899995803833, 1.0, 25.0, , 12.0, 34.7682991027832 -COc1c2oc(=O)ccc2cc2ccoc12, 26.0, 2.0, 11.0, -0.199799999594688, 0.0, 0.0, 10.0, 1.0, 2.33999991416931, 0.0399200394749641, 1.43499994277954, 0.0, 18.0, , 6.0, 24.6411991119385 -CC(NCC(O)c1cc(O)cc(O)c1)Cc1ccc(O)cc1, 43.0, 7.0, 8.0, -2.23709988594055, 0.0, 3.0, 12.0, 6.0, 2.77999997138977, 5.00461626052856, 1.63100004196167, 5.0, 23.0, , 12.0, 35.8305015563965 -ClCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1C)S(=O)(=O)N, 31.0, 3.0, 15.0, -0.558700025081635, 0.0, 0.0, 6.0, 2.0, 1.24000000953674, 0.312145680189133, -0.222000002861023, 2.0, 21.0, , 6.0, 50.4007987976074 -Clc1ccc2N(C)C(=O)CN=C(c3ccccc3)c2c1, 33.0, 0.0, 17.0, -0.095600001513958, 0.0, 0.0, 12.0, 1.0, 2.77999997138977, 0.00913935992866755, 3.85199999809265, 0.0, 22.0, , 12.0, 29.9188995361328 -CCOc1ccccc1C(=N)O, 23.0, 3.0, 10.0, 0.116999998688698, 0.0, 2.0, 6.0, 3.0, 2.11999988555908, 0.013689000159502, 2.62899994850159, 2.0, 12.0, , 6.0, 20.0860004425049 -OCC(N=C(O)c1c(I)c(N(C)C(=O)CC(=O)N(C)c2c(I)c(C(=NC(CO)C(O)CO)O)c(I)c(C(=NC(CO)C(O)CO)O)c2I)c(I)c(C(=NC(CO)C(O)CO)O)c1I)C(O)CO, 115.0, 10.0, 15.0, 0.881600022315979, 3.0, 4.0, 12.0, 26.0, 2.23000001907349, 0.777218580245972, -2.13499999046326, 16.0, 68.0, , 12.0, 243.690795898438 -O=C1C=CC2(C)C(=C1)C(=C)CC1[C@@H]2CCC2(C)C(=O)CC[C@@H]12, 46.0, 0.0, 8.0, 1.61020004749298, 0.0, 0.0, 0.0, 0.0, 3.44000005722046, 2.59274411201477, 3.81900000572205, 0.0, 25.0, , 0.0, 88.1526031494141 -CCCCC[C@H](O)/C=C/C1C(O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O, 57.0, 9.0, 3.0, -2.04130005836487, 1.0, 8.0, 0.0, 12.0, 3.10999989509583, 4.16690587997437, 2.78999996185303, 3.0, 25.0, , 0.0, 90.424201965332 -CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1, 44.0, 5.0, 6.0, 0.927900016307831, 1.0, 2.0, 6.0, 4.0, 3.0, 0.860998392105103, 5.66499996185303, 1.0, 21.0, , 6.0, 51.8087997436523 -COc1ccc(nn1)NS(=O)(=O)c1ccc(N)cc1, 31.0, 4.0, 18.0, -1.73819994926453, 0.0, 0.0, 12.0, 4.0, 1.78999996185303, 3.02133917808533, 1.26600003242493, 2.0, 20.0, , 12.0, 22.679500579834 -SC[C@H](N=C(C)O)C(=O)O, 19.0, 10.0, 3.0, 0.0540000014007092, 0.0, 3.0, 0.0, 3.0, 1.46000003814697, 0.00291600008495152, 0.0469999983906746, 2.0, 9.0, , 0.0, 37.8466987609863 -[Na+].CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c12, 101.0, 8.0, 31.0, , 2.0, 7.0, 22.0, 14.0, 4.98000001907349, , 10.539999961853, 0.0, 58.0, , 20.0, -CC(=O)Oc1ccc(cc1)C(=C1CCCCC1)c1ccc(cc1)OC(=O)C, 51.0, 4.0, 20.0, -0.824999988079071, 1.0, 2.0, 12.0, 6.0, 3.54999995231628, 0.680625021457672, 7.37099981307983, 0.0, 29.0, , 12.0, 49.7761993408203 -CBr.CN1[C@H]2CC[C@@H]1CC(OC(=O)C(O)c1ccccc1)C2, 46.0, 5.0, 6.0, -0.905099987983704, 0.0, 2.0, 6.0, 4.0, 2.77999997138977, 0.81920599937439, 4.56899976730347, 1.0, 23.0, , 6.0, 56.9096984863281 -OC[C@@H](O)[C@@H](O)C1OC(=C[C@H](NC(=N)N)[C@H]1N=C(C)O)C(=O)O, 43.0, 6.0, 6.0, -2.64750003814697, 2.0, 3.0, 0.0, 7.0, 1.57000005245209, 7.00925636291504, -2.05800008773804, 8.0, 23.0, , 0.0, 72.8872985839844 -CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1, 57.0, 10.0, 3.0, -1.1172000169754, 1.0, 2.0, 0.0, 8.0, 3.22000002861023, 1.24813580513, 5.4980001449585, 0.0, 23.0, , 0.0, 80.1223983764648 -N[C@H](c1ccccc1)C(=NC1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Cl)O, 38.0, 5.0, 8.0, -0.896200001239777, 0.0, 2.0, 6.0, 4.0, 2.11999988555908, 0.803174436092377, -0.609000027179718, 3.0, 26.0, , 6.0, 64.0505981445312 -CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@](C)(OC)C2)C(C)[C@@H](OC2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O, 121.0, 2.0, 3.0, -2.05360007286072, 1.0, 2.0, 0.0, 8.0, 4.09999990463257, 4.21727275848389, 1.6599999666214, 4.0, 54.0, , 0.0, 186.231994628906 -CCC1C(=O)OC[C@@H]1Cc1cncn1C, 31.0, 2.0, 5.0, -0.589100003242493, 0.0, 2.0, 5.0, 3.0, 2.23000001907349, 0.347038805484772, 1.307000041008, 0.0, 16.0, , 5.0, 39.6986999511719 -C#CCN(C)C(C)Cc1ccccc1, 31.0, 8.0, 6.0, 0.955299973487854, 0.0, 3.0, 6.0, 4.0, 2.77999997138977, 0.912598073482513, 4.47900009155273, 0.0, 14.0, , 6.0, 35.2331008911133 -OCC1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CN=CNc12, 35.0, 2.0, 3.0, -2.57529997825623, 0.0, 0.0, 5.0, 2.0, 1.78999996185303, 6.6321702003479, -1.48099994659424, 5.0, 21.0, , 0.0, 47.782299041748 -NCCCCCC(=O)O, 22.0, 9.0, 3.0, -1.80729997158051, 0.0, 6.0, 0.0, 5.0, 1.78999996185303, 3.26633334159851, 0.0480000004172325, 2.0, 8.0, , 0.0, 29.4375991821289 -COc1cc(cc(OC)c1O)[C@H]1[C@H]2C(=O)OCC2C(OC2OC3COC(O[C@H]3[C@H](O)[C@H]2O)c2cccs2)c2cc3OCOc3cc12, 78.0, 2.0, 9.0, -2.32080006599426, 0.0, 0.0, 17.0, 6.0, 3.44000005722046, 5.38611268997192, 1.37399995326996, 3.0, 53.0, , 17.0, 93.2767028808594 -[Cl-].[Cl-].COc1cc(cc(OC)c1OC)C[C@@H]1c2c(CC[N+]1(C)CCCOC(=O)CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)c(OC)c3[C@@H]1Cc1cc(OC)c(OC)c(OC)c1)cc(OC)c(OC)c2OC, 154.0, 14.0, 9.0, , 2.0, 4.0, 24.0, 29.0, 5.42000007629395, , 5.23199987411499, 0.0, 79.0, , 24.0, -OCC(N)C(=NNCc1ccc(O)c(O)c1O)O, 33.0, 9.0, 9.0, -3.22699999809265, 1.0, 3.0, 6.0, 5.0, 1.67999994754791, 10.4135293960571, -0.0599999986588955, 7.0, 18.0, , 6.0, 39.0041007995605 -O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1, 65.0, 17.0, 9.0, -0.687799990177155, 2.0, 3.0, 24.0, 16.0, 3.32999992370605, 0.473068833351135, 3.40599989891052, 0.0, 44.0, , 24.0, 46.636100769043 -Cn1cnc(N(=O)=O)c1Sc1ncnc2[nH]cnc12, 25.0, 2.0, 8.0, 0.659500002861023, 0.0, 0.0, 15.0, 3.0, 1.35000002384186, 0.434940248727798, 0.365000009536743, 3.0, 21.0, , 6.0, 19.2740001678467 -CN(C)CCOC(C)(c1ccccc1)c1ccccn1, 42.0, 8.0, 6.0, 0.241500005125999, 0.0, 2.0, 12.0, 6.0, 3.0, 0.0583222508430481, 4.49900007247925, 0.0, 21.0, , 12.0, 33.3703994750977 -OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1, 50.0, 4.0, 6.0, -2.22009992599487, 1.0, 3.0, 6.0, 5.0, 3.32999992370605, 4.92884397506714, 5.60200023651123, 1.0, 23.0, , 6.0, 51.0782012939453 -CC(C)COC(=O)c1ccc(N)cc1, 29.0, 7.0, 10.0, -0.256500005722046, 0.0, 3.0, 6.0, 4.0, 2.33999991416931, 0.0657922476530075, 2.40199995040894, 1.0, 14.0, , 6.0, 29.4937992095947 -CN1CCN(CC1)C1=Nc2ccccc2Sc2ccc(Cl)cc12, 41.0, 0.0, 15.0, 1.02020001411438, 0.0, 0.0, 12.0, 1.0, 2.89000010490417, 1.04080808162689, 4.63899993896484, 0.0, 26.0, , 12.0, 49.5512008666992 -CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1, 43.0, 8.0, 6.0, 0.98580002784729, 1.0, 2.0, 12.0, 6.0, 3.10999989509583, 0.97180163860321, 5.60599994659424, 0.0, 22.0, , 12.0, 38.9860000610352 -ClCCN(CCCl)c1ccc(CCCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3C4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)CC23C)cc1, 89.0, 9.0, 7.0, 0.868900001049042, 2.0, 4.0, 6.0, 13.0, 4.32000017166138, 0.754987180233002, 5.7039999961853, 2.0, 48.0, , 6.0, 146.226898193359 -CCNC(C)Cc1cccc(c1)C(F)(F)F, 32.0, 6.0, 6.0, 1.09370005130768, 0.0, 3.0, 6.0, 5.0, 2.33999991416931, 1.19617974758148, 4.87599992752075, 1.0, 16.0, , 6.0, 33.8871002197266 -OC1=NC(=O)N(N=Cc2ccc(o2)c2ccc(cc2)N(=O)=O)C1, 33.0, 2.0, 22.0, -1.28090000152588, 0.0, 0.0, 11.0, 4.0, 2.00999999046326, 1.64070475101471, 3.05299997329712, 1.0, 25.0, , 11.0, 32.3368988037109 -NNC(=O)c1ccncc1, 17.0, 4.0, 10.0, -1.230299949646, 0.0, 0.0, 6.0, 2.0, 1.67999994754791, 1.51363813877106, -0.570999979972839, 2.0, 10.0, , 6.0, 12.7256002426147 -CCC[C@H]1CN(C)[C@@H](C1)C(=N[C@H]([C@@H](C)O)C1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O)O, 61.0, 7.0, 3.0, -1.67659997940063, 0.0, 3.0, 0.0, 7.0, 2.45000004768372, 2.81098747253418, 0.745000004768372, 5.0, 28.0, , 0.0, 100.360702514648 -CCN1CCCC1CN=C(O)c1cc(ccc1OC)S(=O)(=O)CC, 50.0, 5.0, 13.0, -0.667400002479553, 0.0, 2.0, 6.0, 7.0, 2.55999994277954, 0.445422768592834, 2.11999988555908, 1.0, 25.0, , 6.0, 65.7714996337891 -CC1OC(C)OC(C)O1, 21.0, 0.0, 0.0, 0.957599997520447, 0.0, 0.0, 0.0, 0.0, 1.78999996185303, 0.916997730731964, 1.22099995613098, 0.0, 9.0, , 0.0, 30.2247009277344 -C=CCC1(C(C)CC)C(=NC(=O)N=C1O)O, 32.0, 4.0, 8.0, -0.505100011825562, 0.0, 4.0, 0.0, 4.0, 2.11999988555908, 0.255125999450684, 2.70300006866455, 2.0, 16.0, , 0.0, 56.3633003234863 -CCC(C)C1(CC)C(=NC(=O)N=C1O)O, 31.0, 4.0, 8.0, -1.22689998149872, 0.0, 4.0, 0.0, 3.0, 2.00999999046326, 1.50528359413147, 2.5, 2.0, 15.0, , 0.0, 51.8120002746582 -CO/N=C(/c1ccco1)\C(=NC1C(=O)N2[C@@H]1SCC(=C2C(=O)OC(C)OC(=O)C(C)(C)OC)COC(=N)O)O, 67.0, 13.0, 11.0, 0.689000010490417, 2.0, 3.0, 5.0, 14.0, 2.23000001907349, 0.474721014499664, 1.49500000476837, 3.0, 41.0, , 5.0, 115.551002502441 -CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)S(=O)(=O)N(C)C)CC1, 60.0, 6.0, 17.0, -0.217800006270409, 0.0, 3.0, 12.0, 6.0, 3.0, 0.0474368408322334, 2.71700000762939, 0.0, 33.0, , 12.0, 75.9039993286133 -OC(=O)CCc1c(I)cc(I)c(N=CN(C)C)c1I, 32.0, 5.0, 9.0, 3.77679991722107, 0.0, 3.0, 6.0, 5.0, 2.00999999046326, 14.2642183303833, 4.49700021743774, 1.0, 19.0, , 6.0, 79.9169006347656 -OC1=NC(=NC21CCOc1ccc(F)cc21)O, 26.0, 0.0, 7.0, -0.526700019836426, 0.0, 0.0, 6.0, 0.0, 2.00999999046326, 0.277412891387939, 0.976000010967255, 2.0, 19.0, , 6.0, 29.1723003387451 -COc1nnc(OC)c(c1)NS(=O)(=O)c1ccc(N)cc1, 35.0, 4.0, 19.0, -1.78999996185303, 0.0, 0.0, 12.0, 5.0, 1.78999996185303, 3.20409989356995, 0.822000026702881, 2.0, 22.0, , 12.0, 29.9953002929688 -Clc1ccc(cc1)C(N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C)c1ccccc1, 64.0, 3.0, 6.0, 2.3345000743866, 1.0, 0.0, 18.0, 6.0, 4.21000003814697, 5.44989013671875, 9.93599987030029, 0.0, 34.0, , 18.0, 57.4972991943359 -OC(=NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1c(C)onc1c1ccccc1, 47.0, 3.0, 6.0, 0.331900000572205, 0.0, 0.0, 11.0, 4.0, 2.55999994277954, 0.110157608985901, 3.08299994468689, 3.0, 31.0, , 6.0, 61.8734016418457 -Nc1ccc(C(=O)O)c(O)c1, 18.0, 2.0, 11.0, -1.45000004768372, 0.0, 0.0, 6.0, 1.0, 1.78999996185303, 2.10249996185303, 0.46900001168251, 3.0, 11.0, , 6.0, 14.0059995651245 -O=C1CCC2C(=C1)CCC1[C@@H]2CCC2(C)[C@H](CC[C@@H]12)OC(=O)CCc1ccccc1, 64.0, 5.0, 6.0, 0.342799991369247, 1.0, 3.0, 6.0, 5.0, 4.09999990463257, 0.117511838674545, 7.69199991226196, 0.0, 34.0, , 6.0, 89.3463973999023 -COCCc1ccc(OCC(O)CNC(C)C)cc1, 44.0, 9.0, 7.0, -0.794399976730347, 0.0, 3.0, 6.0, 9.0, 2.67000007629395, 0.631071388721466, 2.03399991989136, 2.0, 19.0, , 6.0, 51.9810981750488 -FCc1nc2ccc(N)cc2c(=O)n1c1ccccc1C, 37.0, 2.0, 17.0, -0.539600014686584, 0.0, 0.0, 12.0, 2.0, 2.67000007629395, 0.29116815328598, 3.54200005531311, 2.0, 23.0, , 12.0, 29.2278995513916 -Nc1ccc(cc1)S(=O)(=O)N(C(=O)C)c1onc(C)c1C, 36.0, 7.0, 13.0, -0.872600018978119, 0.0, 0.0, 11.0, 4.0, 2.00999999046326, 0.761430740356445, 1.48599994182587, 2.0, 22.0, , 6.0, 38.5833015441895 -CCC1(C)OC(=O)N(C)C1=O, 22.0, 2.0, 6.0, -0.187299996614456, 0.0, 2.0, 0.0, 1.0, 1.78999996185303, 0.0350812897086143, 0.349000006914139, 0.0, 11.0, , 0.0, 36.276798248291 -Clc1ccc(cc1)OC(C)(C)C(=O)OCCCC(=O)N(C)C, 44.0, 15.0, 7.0, 0.421400010585785, 0.0, 4.0, 6.0, 9.0, 2.55999994277954, 0.177577957510948, 2.61700010299683, 0.0, 22.0, , 6.0, 58.3022994995117 -CN(C)CCCOC1(CCCCCC1)Cc1ccccc1, 52.0, 7.0, 6.0, -0.805599987506866, 1.0, 3.0, 6.0, 7.0, 3.32999992370605, 0.648991346359253, 6.30999994277954, 0.0, 22.0, , 6.0, 55.8540992736816 -COCC1(CCN(CCc2cccs2)CC1)N(C(=O)CC)c1ccccc1, 57.0, 5.0, 9.0, -1.09920001029968, 0.0, 3.0, 11.0, 9.0, 3.32999992370605, 1.20824062824249, 4.80399990081787, 0.0, 29.0, , 11.0, 65.7833023071289 -OC(=O)c1cc2ccccc2cc1[O-].C[N+](C)(CCOc1ccccc1)Cc1ccccc1, 62.0, 7.0, 14.0, -2.39249992370605, 1.0, 2.0, 23.0, 7.0, 3.99000000953674, 5.72405624389648, 8.7189998626709, 1.0, 35.0, , 22.0, 34.3684005737305 -OCCNCCO.OC(=O)Cn1cc(I)c(=O)c(I)c1, 40.0, 7.0, 3.0, 0.562399983406067, , 2.0, 0.0, 6.0, 1.67999994754791, 0.316293746232986, , 4.0, 19.0, , 0.0, 91.2657012939453 -N[C@H](c1ccccc1)C(=NC1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)O, 41.0, 5.0, 8.0, -0.818499982357025, 0.0, 2.0, 6.0, 4.0, 2.33999991416931, 0.669942259788513, -1.00499999523163, 3.0, 26.0, , 6.0, 63.6164016723633 -CN1CCC(=C2c3ccccc3CCc3cccnc23)CC1, 44.0, 0.0, 14.0, 0.851300001144409, 0.0, 0.0, 12.0, 0.0, 3.44000005722046, 0.724711716175079, 4.83900022506714, 0.0, 25.0, , 12.0, 44.5318984985352 -CC(CCc1ccccc1)NCC(O)c1ccc(O)c(c1)C(=N)O, 48.0, 8.0, 10.0, -1.68610000610352, 1.0, 4.0, 12.0, 8.0, 3.0, 2.842933177948, 5.25299978256226, 5.0, 25.0, , 12.0, 42.089298248291 -OC(=NC1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)C)CSc1ccncc1, 45.0, 5.0, 8.0, -0.234300002455711, 0.0, 2.0, 6.0, 8.0, 2.11999988555908, 0.0548964887857437, -0.0790000036358833, 2.0, 30.0, , 6.0, 79.3532028198242 -CCN(CC)CCOC(=O)c1ccc(N)cc1Cl, 37.0, 10.0, 10.0, 0.645099997520447, 0.0, 2.0, 6.0, 7.0, 2.33999991416931, 0.416153997182846, 2.11899995803833, 1.0, 18.0, , 6.0, 48.4328002929688 -Nc1ccc(cc1)S(=O)(=O)NC(=N)Nc1oc(C)c(C)n1, 36.0, 7.0, 14.0, -0.919700026512146, 0.0, 0.0, 11.0, 5.0, 1.78999996185303, 0.845848083496094, 2.66599988937378, 5.0, 22.0, , 6.0, 37.1474990844727 -OC(CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1)c1ccc(cc1)C(C)(C)C, 76.0, 5.0, 6.0, -1.10979998111725, 1.0, 4.0, 18.0, 9.0, 4.65000009536743, 1.23165607452393, 10.8970003128052, 2.0, 38.0, , 18.0, 61.4407005310059 -COc1ccc(cc1)CC(C)N(CC)CCCCOC(=O)c1ccc(OC)c(OC)c1, 66.0, 13.0, 11.0, -0.370099991559982, 2.0, 4.0, 12.0, 14.0, 3.54999995231628, 0.136974006891251, 5.10699987411499, 0.0, 32.0, , 12.0, 70.5372009277344 -CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34, 48.0, 7.0, 9.0, 0.337199985980988, 0.0, 2.0, 10.0, 4.0, 3.22000002861023, 0.113703839480877, 2.22099995613098, 1.0, 27.0, , 6.0, 61.7127990722656 -C=CCN1C(=NC(CC(C)C)C1=O)S, 30.0, 4.0, 5.0, 1.81980001926422, 0.0, 3.0, 0.0, 4.0, 2.11999988555908, 3.31167197227478, 1.88199996948242, 0.0, 14.0, , 0.0, 59.2346000671387 -CCN(CC)C(C)C(=O)c1ccccc1, 34.0, 9.0, 8.0, 0.349000006914139, 0.0, 3.0, 6.0, 5.0, 2.67000007629395, 0.121800996363163, 3.82800006866455, 0.0, 15.0, , 6.0, 37.4464988708496 -NN[C@@](C)(Cc1ccc(O)c(O)c1)C(=O)O, 30.0, 8.0, 8.0, -1.70050001144409, 0.0, 3.0, 6.0, 4.0, 1.89999997615814, 2.89170026779175, -0.0590000003576279, 5.0, 16.0, , 6.0, 33.7226982116699 -CNNCc1ccc(cc1)C(=O)NC(C)C, 35.0, 6.0, 9.0, -1.30949997901917, 0.0, 0.0, 6.0, 6.0, 2.33999991416931, 1.71479022502899, 2.76900005340576, 3.0, 16.0, , 6.0, 39.6456985473633 -CN(C)CCOC(c1ccccc1)c1ccccc1, 40.0, 7.0, 6.0, 0.0364999994635582, 1.0, 2.0, 12.0, 6.0, 3.10999989509583, 0.00133224995806813, 5.72599983215332, 0.0, 20.0, , 12.0, 28.7327995300293 -CCCCCCCCCCC[C@H](OC(=O)C(N=CO)CC(C)C)CC1OC(=O)[C@H]1CCCCCC, 88.0, 24.0, 3.0, -3.8685998916626, 2.0, 13.0, 0.0, 23.0, 3.99000000953674, 14.9660663604736, 10.4409999847412, 1.0, 35.0, , 0.0, 114.795196533203 -O=CN1C(CNc2ccc(cc2)C(=O)NC(CCC(=O)O)C(=O)O)CNc2[nH]c(=N)nc(O)c12, 61.0, 12.0, 10.0, -3.81220006942749, 3.0, 5.0, 6.0, 11.0, 2.11999988555908, 14.5328683853149, -1.05099999904633, 9.0, 36.0, , 6.0, 84.397102355957 -CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1, 54.0, 9.0, 7.0, 0.541400015354156, 1.0, 3.0, 12.0, 8.0, 3.66000008583069, 0.293113946914673, 7.01399993896484, 0.0, 26.0, , 12.0, 51.24169921875 -CN(C)CCC=C1c2ccccc2SCc2ccccc12, 42.0, 6.0, 14.0, 0.81580001115799, 1.0, 3.0, 12.0, 3.0, 3.32999992370605, 0.665529668331146, 5.85099983215332, 0.0, 23.0, , 12.0, 43.519401550293 -OC(CNC(C)C)COc1ccc(O)cc1, 35.0, 9.0, 8.0, -1.47010004520416, 0.0, 3.0, 6.0, 6.0, 2.33999991416931, 2.16119408607483, 1.21399998664856, 3.0, 16.0, , 6.0, 38.0658988952637 -OCCN=C(O)c1c(I)c(N=C(O)CN=C(O)c2c(I)c(C(=NC)O)c(I)c(N(C)C(=O)C)c2I)c(I)c(C(=O)O)c1I, 64.0, 7.0, 15.0, 6.33470010757446, 3.0, 2.0, 12.0, 11.0, 2.00999999046326, 40.1284255981445, 4.76200008392334, 6.0, 44.0, , 12.0, 165.145401000977 -OC(=O)C(C)c1cccc(Oc2ccccc2)c1, 32.0, 5.0, 13.0, -0.0991000011563301, 0.0, 3.0, 12.0, 4.0, 2.77999997138977, 0.00982080958783627, 4.62799978256226, 1.0, 19.0, , 12.0, 18.1924991607666 -CCCC(=O)N1CCCN(CC1)c1[nH]c(=N)c2cc(OC)c(OC)cc2n1, 56.0, 5.0, 12.0, -1.34730005264282, 0.0, 4.0, 6.0, 6.0, 2.67000007629395, 1.81521725654602, 1.52900004386902, 3.0, 29.0, , 6.0, 75.4775009155273 -NCCCNCCSP(=O)(O)O, 27.0, 12.0, 4.0, -1.24979996681213, 0.0, 3.0, 0.0, 7.0, 1.24000000953674, 1.56200003623962, -1.86600005626678, 4.0, 11.0, , 0.0, 48.5896987915039 -OC(=O)c1cc(N2CCCC2)c(Oc2ccccc2)c(c1)S(=O)(=O)N, 43.0, 3.0, 21.0, -1.87000000476837, 0.0, 0.0, 12.0, 5.0, 2.45000004768372, 3.49690008163452, 2.32100009918213, 2.0, 27.0, , 12.0, 38.1255989074707 -CCN(CC)CCOC(=O)C(CC1CCCO1)Cc1cccc2ccccc12, 61.0, 13.0, 10.0, 0.313899993896484, 2.0, 3.0, 11.0, 11.0, 3.66000008583069, 0.0985332131385803, 7.12599992752075, 0.0, 30.0, , 10.0, 66.9755020141602 -Clc1ccc2N=C(C)NS(=O)(=O)c2c1, 21.0, 0.0, 12.0, -0.147599995136261, 0.0, 0.0, 6.0, 0.0, 1.67999994754791, 0.0217857602983713, 1.42700004577637, 1.0, 15.0, , 6.0, 28.380199432373 -Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1, 31.0, 0.0, 12.0, 1.00450003147125, 0.0, 0.0, 10.0, 0.0, 2.67000007629395, 1.00902020931244, 2.99600005149841, 0.0, 19.0, , 9.0, 32.2299003601074 -O=c1ccc2ccccc2o1, 19.0, 0.0, 9.0, 0.00609999988228083, 0.0, 0.0, 6.0, 0.0, 2.23000001907349, 3.72100003005471e-05, 2.45099997520447, 0.0, 12.0, , 6.0, 15.7062997817993 -CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O, 43.0, 4.0, 18.0, -1.68340003490448, 1.0, 4.0, 12.0, 5.0, 3.10999989509583, 2.83383560180664, 5.66400003433228, 0.0, 25.0, , 12.0, 34.6782989501953 -OCC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C, 32.0, 5.0, 6.0, -1.4811999797821, 0.0, 3.0, 5.0, 3.0, 1.67999994754791, 2.19395351409912, -2.00600004196167, 3.0, 19.0, , 0.0, 47.1269989013672 -COc1cc2nc([nH]c(=N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1, 55.0, 2.0, 12.0, -1.73300004005432, 0.0, 0.0, 6.0, 5.0, 2.55999994277954, 3.00328898429871, 0.439999997615814, 3.0, 31.0, , 6.0, 74.6837005615234 -CC(=O)OCC(=O)[C@@]1(OC(=O)C(C)C)[C@@H](C)CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]12C, 73.0, 7.0, 6.0, 0.538600027561188, 0.0, 3.0, 0.0, 7.0, 3.66000008583069, 0.290089964866638, 2.73499989509583, 1.0, 39.0, , 0.0, 129.260498046875 -COC1[C@@H](O)[C@H](N)C(O[C@H]2O[C@@H](CCC2N)[C@H](C)N)[C@H](O)[C@@H]1N(C)C(=O)CN, 63.0, 6.0, 3.0, -5.86059999465942, 2.0, 2.0, 0.0, 7.0, 2.11999988555908, 34.3466339111328, -3.91300010681152, 6.0, 29.0, , 0.0, 95.7522964477539 -C=C1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)[C@@H]([C@@H](O)[C@H]12)[C@H](N(C)C)C(=C(C(=N)O)C3=O)O, 54.0, 2.0, 14.0, -2.66490006446838, 1.0, 0.0, 6.0, 2.0, 2.77999997138977, 7.10169219970703, 0.695999979972839, 7.0, 35.0, , 6.0, 87.1699981689453 -CN(C)CCOC(c1ccccc1)c1ccccc1C, 43.0, 7.0, 6.0, 0.67849999666214, 1.0, 2.0, 12.0, 6.0, 3.22000002861023, 0.460362255573273, 6.04899978637695, 0.0, 21.0, , 12.0, 34.2349014282227 -OC(=O)CCC(=O)O, 14.0, 8.0, 3.0, -0.409999996423721, 0.0, 4.0, 0.0, 3.0, 1.46000003814697, 0.168099999427795, -0.709999978542328, 2.0, 7.0, , 0.0, 23.5370006561279 -CC(=O)Oc1ccccc1C(=O)O, 21.0, 4.0, 12.0, -0.321000009775162, 0.0, 2.0, 6.0, 3.0, 2.00999999046326, 0.103041000664234, 2.02099990844727, 1.0, 13.0, , 6.0, 18.9354000091553 -Clc1ccc2Oc3ccccc3N=C(N3CCNCC3)c2c1, 38.0, 0.0, 16.0, -0.260399997234344, 0.0, 0.0, 12.0, 1.0, 2.77999997138977, 0.0678081586956978, 4.06899976730347, 1.0, 25.0, , 12.0, 38.0820999145508 -C[C@H]1CC[C@@H]2N(C1)CC1[C@@H]3CC45OC6(O)[C@@H](O)CC[C@@]5(C)[C@@H]6[C@@H](O)[C@@H](O)[C@H]4C3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O, 80.0, 0.0, 0.0, -5.81820011138916, 1.0, 0.0, 0.0, 0.0, 3.32999992370605, 33.8514518737793, -0.41499999165535, 8.0, 43.0, , 0.0, 120.46549987793 -CC1(CC)CC(=NC1=O)O, 21.0, 1.0, 5.0, -0.237399995326996, 0.0, 0.0, 0.0, 1.0, 1.89999997615814, 0.0563587583601475, 0.750999987125397, 1.0, 10.0, , 0.0, 36.2402000427246 -CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1, 42.0, 5.0, 8.0, 0.00230000005103648, 0.0, 2.0, 5.0, 7.0, 2.11999988555908, 5.28999999005464e-06, 0.384999990463257, 2.0, 28.0, , 5.0, 79.3404006958008 -COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)C, 67.0, 2.0, 19.0, -3.7467999458313, 0.0, 0.0, 12.0, 4.0, 3.22000002861023, 14.0385103225708, -1.07099997997284, 5.0, 42.0, , 12.0, 83.5857009887695 -COC(=O)c1ccc(O)cc1, 19.0, 4.0, 10.0, -0.449099987745285, 0.0, 0.0, 6.0, 2.0, 2.00999999046326, 0.201690807938576, 1.39100003242493, 1.0, 11.0, , 6.0, 14.5530004501343 -Clc1ccc2N(CC3CC3)C(=O)CN=C(c3ccccc3)c2c1, 40.0, 0.0, 17.0, 0.0187999997287989, 0.0, 0.0, 12.0, 3.0, 3.10999989509583, 0.000353440002072603, 4.59000015258789, 0.0, 26.0, , 12.0, 40.6408004760742 -OCC1OC([C@@H](O)[C@@H]1O)n1ccc(=N)nc1O, 34.0, 2.0, 3.0, -1.70130002498627, 1.0, 0.0, 0.0, 2.0, 1.57000005245209, 2.89442157745361, -1.93099999427795, 6.0, 18.0, , 0.0, 54.2067985534668 -CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C, 31.0, 4.0, 6.0, -0.981199979782104, 0.0, 3.0, 5.0, 2.0, 1.78999996185303, 0.962753415107727, -0.874000012874603, 2.0, 18.0, , 0.0, 45.7489013671875 -OCCn1c(C)ncc1N(=O)=O, 21.0, 3.0, 2.0, -0.419200003147125, 0.0, 2.0, 5.0, 3.0, 1.46000003814697, 0.175728633999825, 0.017000000923872, 2.0, 12.0, , 0.0, 23.6714992523193 -OC(=O)c1cc(N=Nc2ccc(O)c(c2)C(=O)O)ccc1O, 32.0, 3.0, 22.0, -1.40020000934601, 0.0, 0.0, 12.0, 4.0, 2.11999988555908, 1.96056008338928, 3.08400011062622, 4.0, 23.0, , 12.0, 19.5678005218506 -C=CCOc1ccc(CC(=O)O)cc1Cl, 26.0, 4.0, 7.0, 1.10430002212524, 0.0, 3.0, 6.0, 5.0, 2.23000001907349, 1.21947848796844, 2.29200005531311, 1.0, 15.0, , 6.0, 33.8625984191895 -OCc1cc(ccc1O)C(O)CNC(C)(C)C, 38.0, 8.0, 7.0, -0.794900000095367, 0.0, 2.0, 6.0, 5.0, 2.45000004768372, 0.631866037845612, 1.17299997806549, 4.0, 17.0, , 6.0, 43.3166007995605 -CNC1(C)C2CCC(C2)C1(C)C, 33.0, 2.0, 0.0, 0.712100028991699, 0.0, 0.0, 0.0, 1.0, 2.55999994277954, 0.507086396217346, 2.65700006484985, 1.0, 13.0, , 0.0, 50.0315017700195 -Cc1ccc(cc1)S(=O)(=O)NC(=NN1CCCCCC1)O, 42.0, 7.0, 14.0, -0.973299980163574, 0.0, 0.0, 6.0, 4.0, 2.23000001907349, 0.947312891483307, 3.71499991416931, 2.0, 22.0, , 6.0, 49.0900001525879 -CN1CCC(=C2c3ccccc3CC(=O)c3sccc23)CC1, 41.0, 0.0, 15.0, 1.08809995651245, 0.0, 0.0, 11.0, 0.0, 3.22000002861023, 1.18396162986755, 3.88599991798401, 0.0, 25.0, , 11.0, 52.4897994995117 -COc1ccc(CCN2CCC(CC2)N=c2[nH]c3ccccc3n2Cc2ccc(F)cc2)cc1, 65.0, 2.0, 10.0, -0.464899986982346, 1.0, 2.0, 18.0, 7.0, 3.88000011444092, 0.216132014989853, 7.51800012588501, 1.0, 38.0, , 18.0, 54.714298248291 -OC(=NC1CCCCC1)NS(=O)(=O)c1ccc(C)c(N)c1, 42.0, 7.0, 14.0, -2.21009993553162, 0.0, 0.0, 6.0, 4.0, 2.23000001907349, 4.8845419883728, 2.45199990272522, 3.0, 22.0, , 6.0, 47.2057991027832 -FC(F)(F)c1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N, 28.0, 4.0, 15.0, -1.18980002403259, 0.0, 0.0, 6.0, 2.0, 1.01999998092651, 1.41562402248383, -0.245000004768372, 3.0, 21.0, , 6.0, 36.2517013549805 -COC(=O)C1=C(C)NC(=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc(c1)N(=O)=O)C, 68.0, 4.0, 11.0, -0.529500007629395, 1.0, 0.0, 12.0, 9.0, 3.54999995231628, 0.280370235443115, 7.21400022506714, 1.0, 40.0, , 12.0, 82.6865005493164 -OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1, 53.0, 4.0, 6.0, -2.5081000328064, 1.0, 3.0, 6.0, 5.0, 3.44000005722046, 6.29056549072266, 5.96000003814697, 1.0, 24.0, , 6.0, 53.9897994995117 -C#C[C@]1(O)CC[C@H]2C3CCc4cc(OC)ccc4[C@H]3CCC12C, 49.0, 2.0, 7.0, 1.01259994506836, 1.0, 2.0, 6.0, 1.0, 3.54999995231628, 1.02535879611969, 5.18599987030029, 1.0, 26.0, , 6.0, 65.5568008422852 -OCCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12, 49.0, 12.0, 11.0, -0.310799986124039, 0.0, 5.0, 11.0, 9.0, 2.89000010490417, 0.0965966433286667, 3.01600003242493, 2.0, 24.0, , 10.0, 53.6250991821289 -CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc21, 36.0, 5.0, 10.0, 0.233600005507469, 0.0, 2.0, 11.0, 3.0, 2.33999991416931, 0.0545689612627029, 1.82299995422363, 1.0, 24.0, , 6.0, 37.9030990600586 -CN1CCN(CC1)CC(=O)N1c2ccccc2C(=Nc2cccnc12)O, 47.0, 3.0, 18.0, -0.743099987506866, 0.0, 2.0, 12.0, 3.0, 2.77999997138977, 0.552197635173798, 2.1489999294281, 1.0, 29.0, , 12.0, 50.8213996887207 -COCC(=Nc1c(I)c(C(=NCC(O)CO)O)c(I)c(C(=O)N(C)CC(O)CO)c1I)O, 56.0, 9.0, 15.0, 1.19120001792908, 3.0, 3.0, 6.0, 12.0, 1.89999997615814, 1.41895747184753, -0.135000005364418, 6.0, 32.0, , 6.0, 119.523597717285 -CC1(O)CCC(CC1)C(C)(C)O, 32.0, 3.0, 0.0, 0.544399976730347, 0.0, 0.0, 0.0, 1.0, 2.33999991416931, 0.29637137055397, 1.57700002193451, 2.0, 12.0, , 0.0, 47.5427017211914 -OCC1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12, 32.0, 2.0, 9.0, -2.27909994125366, 0.0, 0.0, 10.0, 2.0, 1.57000005245209, 5.19429683685303, -1.80900001525879, 5.0, 21.0, , 6.0, 34.5163993835449 -[O-]C(=O)C[N+](C)(C)C, 19.0, 8.0, 3.0, -2.2564001083374, 0.0, 2.0, 0.0, 2.0, 1.67999994754791, 5.09134101867676, -1.22699999809265, 0.0, 7.0, , 0.0, 26.593599319458 -ClCCNC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNCCCl, 40.0, 18.0, 0.0, -1.32539999485016, 2.0, 6.0, 0.0, 11.0, 1.67999994754791, 1.75668513774872, -1.72000002861023, 6.0, 17.0, , 0.0, 69.9543991088867 -O=C(CCCCCCC(=O)N(C)CCS(=O)(=O)O)OCC(=O)[C@@]1(O)CCC2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@]12C, 94.0, 22.0, 6.0, -2.74390006065369, 2.0, 8.0, 0.0, 15.0, 3.76999998092651, 7.52898740768433, 1.87999999523163, 3.0, 48.0, , 0.0, 159.233001708984 -OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(=O)CC)CC1, 61.0, 4.0, 15.0, -0.202999994158745, 0.0, 3.0, 12.0, 8.0, 3.44000005722046, 0.0412090010941029, 3.04999995231628, 1.0, 33.0, , 12.0, 75.4552001953125 -CC(Oc1c(Cl)cccc1Cl)C1=NCCN1, 28.0, 3.0, 7.0, 0.551100015640259, 0.0, 2.0, 6.0, 3.0, 2.11999988555908, 0.303711205720901, 2.50200009346008, 1.0, 17.0, , 6.0, 40.007999420166 -CC[C@@H](CO)NCCN[C@@H](CC)CO, 38.0, 14.0, 0.0, -2.28920006752014, 0.0, 4.0, 0.0, 9.0, 2.11999988555908, 5.24043655395508, -0.34400001168251, 4.0, 13.0, , 0.0, 54.9944000244141 -CCCCCCc1ccc(O)cc1O, 32.0, 6.0, 8.0, -1.958899974823, 0.0, 6.0, 6.0, 5.0, 2.55999994277954, 3.83728909492493, 3.82699990272522, 2.0, 14.0, , 6.0, 27.5396995544434 -ON(C(=N)O)C(C)c1cc2ccccc2s1, 28.0, 7.0, 9.0, 0.0566999986767769, 0.0, 0.0, 10.0, 3.0, 2.11999988555908, 0.00321488990448415, 2.60199999809265, 3.0, 17.0, , 9.0, 30.6322002410889 -NN=c1[nH][nH]c(=NN)c2ccccc12, 24.0, 2.0, 14.0, -2.14420008659363, 0.0, 0.0, 6.0, 0.0, 1.67999994754791, 4.59759378433228, 1.20000004768372, 4.0, 15.0, , 6.0, 27.9654006958008 -O=CCC1C[C@@H](C)[C@@H](O)/C=C\C=C/C[C@@H](C)OC(=O)C[C@@H](OC(=O)C)C(OC)[C@H]1OC1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O, 127.0, 7.0, 4.0, -0.798399984836578, 2.0, 4.0, 0.0, 14.0, 4.32000017166138, 0.637442588806152, 2.95099997520447, 3.0, 60.0, , 0.0, 207.953796386719 -Nc1nc[nH]c2ncnc12, 14.0, 0.0, 9.0, -0.749899983406067, 0.0, 0.0, 10.0, 0.0, 1.46000003814697, 0.562350034713745, -0.551999986171722, 3.0, 11.0, , 6.0, 4.22209978103638 -CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C, 94.0, 22.0, 26.0, 8.92819976806641, 1.0, 18.0, 0.0, 10.0, 5.6399998664856, 79.7127532958984, 10.7880001068115, 0.0, 43.0, , 0.0, 193.526992797852 -CNC(C)(C)Cc1ccccc1, 29.0, 6.0, 6.0, 0.597199976444244, 0.0, 3.0, 6.0, 3.0, 2.55999994277954, 0.356647849082947, 4.38899993896484, 1.0, 12.0, , 6.0, 27.5193004608154 -CCOC(=O)CCCCCCCCC(C)c1ccccc1I, 51.0, 15.0, 6.0, 0.377499997615814, 2.0, 11.0, 6.0, 12.0, 3.22000002861023, 0.142506256699562, 8.2519998550415, 0.0, 22.0, , 6.0, 65.2342987060547 -[Na+].[Na+].OCc1cc(/N=N/c2ccc(c3ccccc23)S(=O)(=O)O)c([O-])c(/N=N/c2ccc(c3ccccc23)S(=O)(=O)O)c1[O-], 62.0, 3.0, 40.0, , 2.0, 0.0, 28.0, 7.0, 2.55999994277954, , 5.38899993896484, 3.0, 46.0, , 26.0, -Clc1ccc(cc1)OC(C)(C)C(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C, 50.0, 9.0, 7.0, 0.583000004291534, 0.0, 3.0, 11.0, 7.0, 2.45000004768372, 0.339888989925385, 1.95200002193451, 1.0, 31.0, , 6.0, 65.8943023681641 -COc1ccc(OC)c(c1)C(O)C(C)N, 32.0, 5.0, 8.0, -1.36329996585846, 0.0, 3.0, 6.0, 4.0, 2.23000001907349, 1.85858690738678, 0.609000027179718, 2.0, 15.0, , 6.0, 34.1128005981445 -O=C1C(CCc2c1c1ccccc1n2C)Cn1ccnc1C, 41.0, 0.0, 11.0, 0.294299989938736, 0.0, 0.0, 15.0, 2.0, 3.0, 0.0866124927997589, 2.92300009727478, 1.0, 25.0, , 9.0, 39.9748001098633 -CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(cc1)C(=O)O, 54.0, 6.0, 10.0, -0.0834999978542328, 1.0, 4.0, 16.0, 10.0, 3.22000002861023, 0.00697225006297231, 5.50899982452393, 3.0, 32.0, , 16.0, 58.3288993835449 -O=C1[C@H]([C@H]2SC(C)(C)[C@H](C(=O)O)N12)N1C(=O)C(NC1(C)C)c1ccccc1, 50.0, 2.0, 6.0, -0.961600005626678, 0.0, 0.0, 6.0, 3.0, 2.67000007629395, 0.924674570560455, 3.20600008964539, 2.0, 30.0, , 6.0, 74.2077026367188 -CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1, 38.0 38.0, 6.0 6.0, 6.0 6.0, 0.795899987220764 0.795899987220764, 0.0 0.0, 3.0 3.0, 12.0 12.0, 5.0 5.0, 2.89000010490417 2.89000010490417, 0.633456826210022 0.633456826210022, 4.62599992752075 4.62599992752075, 0.0 0.0, 20.0 20.0, , 12.0 12.0, 34.0872001647949 34.0872001647949 -COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1, 47.0, 8.0, 18.0, -0.000699999975040555, 0.0, 2.0, 16.0, 8.0, 2.89000010490417, 4.8999999080479e-07, 3.46099996566772, 1.0, 31.0, , 15.0, 48.7276000976562 -COc1cccc(OC)c1C(=NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)O, 46.0, 3.0, 11.0, -0.0571000017225742, 0.0, 0.0, 6.0, 5.0, 2.33999991416931, 0.00326040992513299, 0.939000010490417, 2.0, 28.0, , 6.0, 69.1533966064453 -O=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O)c(O)c12, 68.0, 2.0, 30.0, -0.716799974441528, 2.0, 0.0, 22.0, 5.0, 3.88000011444092, 0.513802230358124, 5.51000022888184, 6.0, 41.0, , 20.0, 67.5151977539062 -O[C@@H]1CCC2(C)[C@@H](CCC3[C@@H]2C(=O)CC2(C)[C@H]3CC[C@@H]2C(=O)C)C1, 56.0, 2.0, 1.0, -0.33270001411438, 0.0, 0.0, 0.0, 1.0, 3.44000005722046, 0.110689289867878, 3.59999990463257, 1.0, 27.0, , 0.0, 89.3310012817383 -N[C@@H](CS)C(=O)O, 14.0, 7.0, 3.0, -0.624199986457825, 0.0, 3.0, 0.0, 2.0, 1.35000002384186, 0.389625638723373, -2.57500004768372, 2.0, 6.0, , 0.0, 28.1679992675781 -CO/N=C(/C(=N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)O)O)\c1csc(=N)[nH]1, 40.0, 7.0, 8.0, -0.0284000001847744, 0.0, 2.0, 0.0, 5.0, 1.57000005245209, 0.000806559983175248, 0.508000016212463, 4.0, 27.0, , 0.0, 90.2366027832031 -O=N(=O)OC1COC2[C@@H](O)CO[C@H]12, 22.0, 4.0, 4.0, -0.961099982261658, 0.0, 0.0, 0.0, 2.0, 1.35000002384186, 0.923713207244873, -0.907999992370605, 1.0, 14.0, , 0.0, 33.0547981262207 -C#C[C@]1(O)CCC2C3CCc4cc(O)ccc4[C@H]3CC[C@]12C, 46.0, 2.0, 7.0, 0.604099988937378, 0.0, 2.0, 6.0, 0.0, 3.44000005722046, 0.364936798810959, 4.66699981689453, 2.0, 25.0, , 6.0, 60.8055992126465 -CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1, 60.0, 8.0, 9.0, 2.74090003967285, 2.0, 4.0, 16.0, 11.0, 3.54999995231628, 7.51253271102905, 7.77699995040894, 0.0, 33.0, , 12.0, 84.9536972045898 -CCN1CCN(C(=N[C@@H](C(=NC2C(=O)N3[C@@H]2SCC(=C3C(=O)O)CSc2nnnn2C)O)c2ccc(O)cc2)O)C(=O)C1=O, 71.0, 7.0, 9.0, -0.910099983215332, 1.0, 2.0, 11.0, 10.0, 2.11999988555908, 0.828281998634338, -0.647000014781952, 4.0, 48.0, , 11.0, 120.33260345459 -OC(=O)CCC(=O)c1ccc(cc1)c1ccccc1, 33.0, 7.0, 14.0, -0.433999985456467, 1.0, 4.0, 12.0, 5.0, 2.89000010490417, 0.188355997204781, 5.5310001373291, 1.0, 20.0, , 12.0, 21.6637001037598 -CC(C)NNC(=O)c1ccncc1, 26.0, 7.0, 10.0, -1.00300002098083, 0.0, 3.0, 6.0, 4.0, 2.00999999046326, 1.00600898265839, 1.68599998950958, 2.0, 13.0, , 6.0, 25.9368000030518 -O=C1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(OC(=O)C)C(=O)C)C3C=C(Cl)C2=C1, 57.0, 4.0, 6.0, 1.4860999584198, 0.0, 0.0, 0.0, 3.0, 3.44000005722046, 2.20849323272705, 3.39000010490417, 0.0, 31.0, , 0.0, 108.792999267578 -CC(=CC=CC(=CC(=O)O)C)C=CC1=C(C)CCCC1(C)C, 50.0, 13.0, 13.0, 3.88709998130798, 1.0, 9.0, 0.0, 5.0, 3.44000005722046, 15.109546661377, 6.25400018692017, 1.0, 22.0, , 0.0, 96.6302032470703 -N=N[N][C@H]1C[C@@H](OC1CO)n1cc(C)c(O)nc1=O, 36.0, 3.0, 4.0, -4.2487998008728, 0.0, 0.0, 0.0, 3.0, 1.57000005245209, 18.0523014068604, -0.907000005245209, 4.0, 20.0, , 0.0, 55.6195983886719 -OC[C@@H](C(=O)O[C@@H]1C[C@@H]2C3O[C@H]3[C@H](C1)N2C)c1ccccc1, 43.0, 6.0, 6.0, -1.55110001564026, 0.0, 3.0, 6.0, 5.0, 2.77999997138977, 2.4059112071991, 2.49600005149841, 1.0, 25.0, , 6.0, 50.2165985107422 -OC(COC(=N)O)COc1ccc(Cl)cc1, 28.0, 9.0, 7.0, 0.571900010108948, 0.0, 3.0, 6.0, 6.0, 1.89999997615814, 0.327069610357285, 2.06299996376038, 3.0, 16.0, , 6.0, 32.4492988586426 -C=CCC1(CC(C)C)C(=NC(=O)N=C1O)O, 32.0, 4.0, 8.0, 0.492300003767014, 0.0, 3.0, 0.0, 4.0, 2.11999988555908, 0.242359295487404, 2.70300006866455, 2.0, 16.0, , 0.0, 58.0401000976562 -C[N+](C)(CCOc1ccccc1)Cc1ccccc1, 41.0, 7.0, 7.0, -1.35860002040863, 1.0, 2.0, 12.0, 6.0, 3.10999989509583, 1.84579396247864, 5.13299989700317, 0.0, 20.0, , 12.0, 27.1490993499756 -COc1cc(cc(OC)c1O)C1[C@H]2C(=O)OCC2C(OC2OC3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12, 74.0, 2.0, 9.0, -2.57030010223389, 0.0, 0.0, 12.0, 5.0, 3.22000002861023, 6.60644197463989, 0.199000000953674, 3.0, 48.0, , 12.0, 90.7614974975586 -CNC1[C@H](O)C2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1O, 47.0, 2.0, 1.0, -2.85770010948181, 0.0, 0.0, 0.0, 2.0, 2.00999999046326, 8.16644954681396, -1.91299998760223, 5.0, 25.0, , 0.0, 75.6017990112305 -NC(=N)NCCN1CCCCCCC1, 36.0, 6.0, 4.0, -1.84990000724792, 0.0, 2.0, 0.0, 4.0, 2.11999988555908, 3.42213010787964, 1.46099996566772, 3.0, 14.0, , 0.0, 47.5045013427734 -BrC(Br)Br, 5.0, 4.0, 0.0, 2.228600025177, 0.0, 0.0, 0.0, 0.0, 1.24000000953674, 4.96665811538696, 3.08800005912781, 0.0, 3.0, , 0.0, 29.7896995544434 -NCC1OC(OC2C(N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O, 48.0, 2.0, 0.0, -5.7467999458313, 1.0, 0.0, 0.0, 3.0, 1.67999994754791, 33.0257110595703, -3.51999998092651, 8.0, 23.0, , 0.0, 71.7674026489258 -COc1ccc2CC3N(C)CCC4(CCCC[C@@H]34)c2c1, 45.0, 2.0, 7.0, -0.591000020503998, 0.0, 0.0, 6.0, 1.0, 3.22000002861023, 0.349281013011932, 4.20699977874756, 0.0, 23.0, , 6.0, 53.9015007019043 -NCCCC(C)Nc1cc(OC)cc2cccnc12, 40.0, 7.0, 12.0, -1.78559994697571, 0.0, 5.0, 11.0, 6.0, 2.67000007629395, 3.18836736679077, 2.13299989700317, 2.0, 20.0, , 10.0, 34.6698989868164 -OC(=NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1c(C)onc1c1c(F)cccc1Cl, 47.0, 3.0, 6.0, 1.55589997768402, 0.0, 0.0, 11.0, 4.0, 2.33999991416931, 2.42082476615906, 2.50500011444092, 3.0, 33.0, , 6.0, 68.3615036010742 -COc1ccc2CC3N(C)CCC45[C@@H](Oc1c25)C(=O)CC[C@@H]34, 43.0, 2.0, 8.0, -0.61760002374649, 0.0, 0.0, 6.0, 1.0, 3.0, 0.381429761648178, 1.42599999904633, 0.0, 26.0, , 6.0, 58.0499992370605 -OCC1O[C@H](C[C@@H]1O)n1cc(F)c(O)nc1=O, 32.0, 2.0, 4.0, -1.83459997177124, 0.0, 0.0, 0.0, 2.0, 1.57000005245209, 3.36575722694397, -1.53400003910065, 4.0, 18.0, , 0.0, 49.0126991271973 -OC[C@H]1O[C@@H](OC2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2OC2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)C1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)C1N, 88.0, 2.0, 0.0, -9.30910015106201, 2.0, 0.0, 0.0, 9.0, 1.89999997615814, 86.6593399047852, -6.91400003433228, 13.0, 45.0, , 0.0, 133.946502685547 -OCC1O[C@@H](OC2[C@@H](C)O[C@@H](OC3[C@@H](O)C[C@H](OC4[C@@H](O)C[C@H](OC5CCC6(C)C(CC[C@@H]7[C@@H]6CC(O)C6(C)[C@@H](C8=CC(=O)OC8)C(O)CC76O)C5)O[C@@H]4C)O[C@@H]3C)C[C@@H]2OC(=O)C)[C@H](O)[C@@H](O)[C@@H]1O, 146.0, 4.0, 5.0, -5.81230020523071, 3.0, 0.0, 0.0, 12.0, 4.53999996185303, 33.7828330993652, 0.347000002861023, 9.0, 78.0, , 0.0, 227.539505004883 -OCC1O[C@@H](OC2[C@@H](C)O[C@@H](OC3[C@@H](O)C[C@H](OC4[C@@H](O)C[C@H](OC5CCC6(C)[C@H](CC[C@@H]7C6CC[C@]6(C)[C@H](CCC76O)C6=CC(=O)OC6)C5)O[C@@H]4C)O[C@@H]3C)C[C@@H]2OC(=O)C)[C@H](O)[C@@H](O)[C@@H]1O, 144.0, 4.0, 5.0, -4.47289991378784, 3.0, 0.0, 0.0, 12.0, 4.76000022888184, 20.0068340301514, 2.61800003051758, 7.0, 76.0, , 0.0, 224.931701660156 -O=N(=O)OCCN(CCON(=O)=O)CCON(=O)=O, 31.0, 19.0, 4.0, 0.0401999987661839, 1.0, 2.0, 0.0, 12.0, 0.689999997615814, 0.00161604001186788, 0.791999995708466, 0.0, 18.0, , 0.0, 43.8791999816895 -OC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(c2ccc(F)cc2)c2ccccc2n1C(C)C, 56.0, 11.0, 17.0, -0.501500010490417, 0.0, 7.0, 16.0, 8.0, 3.44000005722046, 0.251502245664597, 4.95800018310547, 3.0, 32.0, , 15.0, 55.8894996643066 -Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(C)n1, 33.0, 4.0, 17.0, -0.807399988174438, 0.0, 0.0, 12.0, 3.0, 2.00999999046326, 0.651894748210907, 1.73399996757507, 2.0, 20.0, , 12.0, 26.8286991119385 -CCN(CC)C(=Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C)O, 60.0, 10.0, 13.0, 0.348600000143051, 1.0, 3.0, 6.0, 11.0, 2.89000010490417, 0.121521957218647, 3.24000000953674, 3.0, 27.0, , 6.0, 81.535400390625 -[Br-].O=C(OC1CCC[N+](C)(C)C1)C(O)(c1ccccc1)c1ccccc1, 52.0, 5.0, 6.0, , 1.0, 2.0, 12.0, 5.0, 3.22000002861023, , 5.86499977111816, 1.0, 27.0, , 12.0, -OCCN1C(=O)CN2CCOC2(c2cc(Cl)ccc12)c1ccccc1F, 44.0, 3.0, 9.0, -0.147400006651878, 0.0, 2.0, 12.0, 3.0, 2.77999997138977, 0.0217267591506243, 2.78800010681152, 1.0, 29.0, , 12.0, 46.7226982116699 -COCC1(CCN(CCn2nnn(CC)c2=O)CC1)N(C(=O)CC)c1ccccc1, 64.0, 5.0, 9.0, -2.50600004196167, 0.0, 3.0, 6.0, 10.0, 2.77999997138977, 6.28003597259521, 3.53099989891052, 2.0, 32.0, , 6.0, 86.3235015869141 -c1ccc(cc1)CC1=NCCN1, 24.0, 0.0, 6.0, -0.642799973487854, 0.0, 0.0, 6.0, 2.0, 2.33999991416931, 0.413191825151443, 3.13000011444092, 1.0, 13.0, , 6.0, 22.4853992462158 -Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1, 40.0, 10.0, 7.0, 1.59029996395111, 0.0, 5.0, 6.0, 6.0, 2.77999997138977, 2.52905416488647, 3.74799990653992, 1.0, 18.0, , 6.0, 45.9565010070801 -OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1, 56.0, 3.0, 13.0, 1.07280004024506, 0.0, 3.0, 12.0, 7.0, 3.0, 1.15089988708496, 4.40899991989136, 1.0, 33.0, , 12.0, 66.0959014892578 -OC(CNC(C)C)COc1ccc(COCCOC(C)C)cc1, 54.0, 9.0, 7.0, -1.23099994659424, 1.0, 3.0, 6.0, 12.0, 2.89000010490417, 1.51536095142365, 2.36899995803833, 2.0, 23.0, , 6.0, 68.071403503418 -CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(=O)C, 61.0, 7.0, 8.0, -0.355699986219406, 0.0, 2.0, 6.0, 8.0, 3.10999989509583, 0.126522496342659, 1.72800004482269, 0.0, 31.0, , 6.0, 83.8733978271484 -OC=Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1, 49.0, 7.0, 10.0, -1.5188000202179, 0.0, 3.0, 12.0, 8.0, 2.89000010490417, 2.30675339698792, 2.71000003814697, 4.0, 26.0, , 12.0, 47.8459014892578 -CN(C)/N=N\c1[nH]cnc1C(=O)N, 22.0, 5.0, 3.0, -0.520699977874756, 0.0, 0.0, 5.0, 3.0, 1.35000002384186, 0.271128475666046, -1.77999997138977, 3.0, 13.0, , 0.0, 26.0491008758545 -N=c1nc(O)c2ncn(COCCOC(=O)[C@@H](N)C(C)C)c2[nH]1, 45.0, 12.0, 4.0, -1.33500003814697, 0.0, 4.0, 5.0, 8.0, 1.78999996185303, 1.78222501277924, -0.170000001788139, 6.0, 24.0, , 0.0, 63.2215995788574 -OC1[C@H](O[C@H]2CC[C@@]3(C)C(=C2)CC[C@@H]2C3CC[C@]3(C)[C@H](CCC23O)c2ccc(=O)oc2)O[C@@H](C)[C@H](O)[C@H]1O, 84.0, 0.0, 3.0, -1.23450005054474, 0.0, 0.0, 0.0, 3.0, 3.88000011444092, 1.52399027347565, 3.10500001907349, 4.0, 43.0, , 0.0, 135.280303955078 -OCC(CO)OP(=O)(O)O, 19.0, 10.0, 5.0, -1.34389996528625, 0.0, 3.0, 0.0, 4.0, 1.01999998092651, 1.80606722831726, -3.10899996757507, 4.0, 9.0, , 0.0, 30.8153991699219 -OC(C1CCCCN1)(c1ccccc1)c1ccccc1, 41.0, 2.0, 6.0, -2.06839990615845, 1.0, 0.0, 12.0, 3.0, 3.22000002861023, 4.27827835083008, 5.86299991607666, 2.0, 22.0, , 12.0, 25.0125007629395 -O=C1CCC2C(=C1)CCC1[C@@H]2CCC2(C)[C@@H](O)CC[C@@H]12, 46.0, 0.0, 4.0, -0.123599998652935, 0.0, 0.0, 0.0, 0.0, 3.22000002861023, 0.0152769600972533, 3.22300004959106, 1.0, 23.0, , 0.0, 76.2046966552734 -OC[C@@H](N=C(O)C(Cl)Cl)[C@H](O)c1ccc(cc1)N(=O)=O, 32.0, 11.0, 9.0, -0.045099999755621, 0.0, 3.0, 6.0, 6.0, 1.67999994754791, 0.00203400989994407, 1.66299998760223, 3.0, 20.0, , 6.0, 43.3061981201172 -CCOC(=O)c1c(N)sc2CN(CCc12)Cc1ccccc1, 42.0, 5.0, 9.0, 0.405900001525879, 0.0, 2.0, 11.0, 5.0, 2.77999997138977, 0.164754807949066, 3.78600001335144, 1.0, 24.0, , 11.0, 49.7841987609863 -Clc1ccc2N=C(O)C(O)N=C(c3ccccc3)c2c1, 31.0, 0.0, 17.0, 0.234400004148483, 0.0, 0.0, 12.0, 1.0, 2.55999994277954, 0.054943360388279, 4.36499977111816, 2.0, 22.0, , 12.0, 26.4554996490479 -OC(CNC(C)(C)C)c1cc(Cl)c(N)c(Cl)c1, 35.0, 8.0, 7.0, 0.852800011634827, 0.0, 2.0, 6.0, 4.0, 2.23000001907349, 0.727267861366272, 1.88900005817413, 3.0, 17.0, , 6.0, 48.9285011291504 -O[C@H]1CCC2(C)C(=CCC3[C@@H]2CCC2(C)C(=O)CC[C@@H]32)C1, 49.0, 0.0, 2.0, 0.174999997019768, 0.0, 0.0, 0.0, 0.0, 3.32999992370605, 0.0306250005960464, 3.03500008583069, 1.0, 24.0, , 0.0, 82.4268035888672 -OC[C@@H]1CC[C@@H](O1)n1cnc2c(O)ncnc12, 29.0, 2.0, 9.0, -1.54410004615784, 0.0, 0.0, 10.0, 2.0, 1.78999996185303, 2.38424491882324, -0.540000021457672, 3.0, 19.0, , 6.0, 26.7570991516113 -CCn1cc(C(=O)O)c(=O)c2ccc(C)nc12, 31.0, 2.0, 9.0, 0.168699994683266, 0.0, 2.0, 6.0, 2.0, 2.23000001907349, 0.0284596905112267, 1.13199996948242, 1.0, 18.0, , 6.0, 39.5200996398926 -OC(=O)CC[C@H](N)C(=O)O, 19.0, 10.0, 3.0, -1.63979995250702, 0.0, 5.0, 0.0, 4.0, 1.46000003814697, 2.68894410133362, -3.34899997711182, 3.0, 9.0, , 0.0, 29.444299697876 -CCN(CC)CCOCCOC(=O)C1(CCCC1)c1ccccc1, 55.0, 13.0, 6.0, -0.30120000243187, 2.0, 2.0, 6.0, 11.0, 3.22000002861023, 0.0907214432954788, 5.2020001411438, 0.0, 25.0, , 6.0, 67.813102722168 -OC(C(=O)O)c1ccccc1, 19.0, 5.0, 6.0, -0.857200026512146, 0.0, 2.0, 6.0, 2.0, 2.00999999046326, 0.734791815280914, 1.89400005340576, 2.0, 11.0, , 6.0, 13.1066999435425 -OC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O, 54.0, 12.0, 10.0, -3.02069997787476, 2.0, 5.0, 12.0, 10.0, 2.11999988555908, 9.1246280670166, -2.15400004386902, 8.0, 34.0, , 12.0, 59.2751998901367 -OCCn1cnc2c1c(=O)n(C)c(=O)n2C, 28.0, 3.0, 6.0, -0.970499992370605, 0.0, 2.0, 5.0, 2.0, 1.67999994754791, 0.941870272159576, -1.33399999141693, 2.0, 17.0, , 0.0, 41.1645011901855 -Clc1cccc(c1)C(=O)C(C)NC(C)(C)C, 34.0, 9.0, 8.0, 0.987900018692017, 0.0, 3.0, 6.0, 4.0, 2.55999994277954, 0.975946426391602, 3.50600004196167, 1.0, 16.0, , 6.0, 42.9836006164551 -CCNCC(O)c1cccc(O)c1, 28.0, 6.0, 7.0, -1.02709996700287, 0.0, 2.0, 6.0, 4.0, 2.23000001907349, 1.05493438243866, 0.887000024318695, 3.0, 13.0, , 6.0, 26.5298004150391 -CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c31, 37.0, 0.0, 14.0, -0.52590000629425, 0.0, 0.0, 12.0, 0.0, 3.0, 0.276570796966553, 3.1489999294281, 2.0, 23.0, , 12.0, 31.1511993408203 -CCn1cc(C(=O)O)c(=O)c2cc(F)c(nc12)N1CCNCC1, 42.0, 2.0, 10.0, -0.151899993419647, 0.0, 2.0, 6.0, 3.0, 2.23000001907349, 0.0230736099183559, 0.0970000028610229, 2.0, 25.0, , 6.0, 59.706901550293 -OC(=O)CCCC[C@@H]1SC[C@@H]2N=C(O)NC12, 32.0, 7.0, 4.0, -0.80460000038147, 0.0, 5.0, 0.0, 5.0, 1.89999997615814, 0.647381186485291, 1.20899999141693, 3.0, 17.0, , 0.0, 54.086799621582 -COc1ccc2Sc3ccccc3N(CC(C)CN(C)C)c2c1, 47.0, 7.0, 14.0, 0.926400005817413, 0.0, 3.0, 12.0, 5.0, 3.10999989509583, 0.858216941356659, 4.21400022506714, 0.0, 25.0, , 12.0, 50.2583999633789 -Clc1ccc(cc1)CC(C)(C)N, 26.0, 5.0, 6.0, 0.909699976444244, 0.0, 3.0, 6.0, 2.0, 2.33999991416931, 0.827554106712341, 3.03999996185303, 1.0, 12.0, , 6.0, 28.3603000640869 -O=C1CN=C(c2cc(ccc2N1C)N(=O)=O)c1ccccc1F, 35.0, 2.0, 20.0, -0.406800001859665, 0.0, 0.0, 12.0, 2.0, 2.45000004768372, 0.165486246347427, 3.1800000667572, 0.0, 25.0, , 12.0, 28.0615997314453 -CC(=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O)C, 44.0, 5.0, 18.0, 0.204300001263618, 1.0, 4.0, 12.0, 4.0, 3.22000002861023, 0.0417384915053844, 5.31500005722046, 0.0, 26.0, , 12.0, 43.4726982116699 -NCCO.CCCCCCCC/C=C\CCCCCCCC(=O)O, 65.0, 20.0, 3.0, -3.52970004081726, 2.0, 18.0, 0.0, 16.0, 3.22000002861023, 12.4587821960449, 6.91699981689453, 3.0, 22.0, , 0.0, 85.1280975341797 -OC(=O)C(S)C(S)C(=O)O, 16.0, 10.0, 3.0, 0.228200003504753, 0.0, 4.0, 0.0, 3.0, 1.24000000953674, 0.0520752407610416, -0.342000007629395, 2.0, 9.0, , 0.0, 38.467399597168 -OCC1OC(O[C@H]2C(O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)C3NC(=N)N)O[C@@H](C)[C@]2(O)CO)[C@@H](NC)[C@H](O)[C@H]1O, 81.0, 4.0, 4.0, -6.10669994354248, 3.0, 0.0, 0.0, 11.0, 1.67999994754791, 37.2917861938477, -3.77500009536743, 15.0, 42.0, , 0.0, 123.145202636719 -ClCCN(C)CCCl, 19.0, 8.0, 0.0, 1.65050005912781, 0.0, 2.0, 0.0, 4.0, 1.67999994754791, 2.72415018081665, 1.59300005435944, 0.0, 7.0, , 0.0, 38.6747016906738 -OC(=N)OCC(COC(=N)O)c1ccccc1, 31.0, 11.0, 6.0, 0.655499994754791, 0.0, 3.0, 6.0, 7.0, 2.00999999046326, 0.42968025803566, 4.34600019454956, 4.0, 17.0, , 6.0, 31.8826007843018 -[Br-].[Br-].CC(=O)OC1C[C@@H]2CCC3[C@H](CCC4(C)[C@H]3C[C@@H]([C@@H]4OC(=O)C)[N+]3(C)CCCCC3)C2(C)C[C@@H]1[N+]1(C)CCCCC1, 103.0, 4.0, 3.0, , 1.0, 2.0, 0.0, 6.0, 4.42999982833862, , 8.28600025177002, 0.0, 46.0, , 0.0, -Oc1ccnc(S)n1, 12.0, 0.0, 7.0, 0.0507000014185905, 0.0, 0.0, 6.0, 0.0, 1.46000003814697, 0.00257048988714814, 0.428999990224838, 1.0, 8.0, , 6.0, 11.256199836731 -CC(C)CC1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N, 37.0, 4.0, 15.0, -1.13199996948242, 0.0, 3.0, 6.0, 3.0, 1.57000005245209, 1.28142404556274, 0.632000029087067, 3.0, 22.0, , 6.0, 51.5556983947754 -C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C, 96.0, 22.0, 22.0, 8.9350004196167, 1.0, 18.0, 0.0, 10.0, 5.8600001335144, 79.834228515625, 14.7340002059937, 0.0, 41.0, , 0.0, 189.290603637695 -CN=C(O)c1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I, 29.0, 4.0, 15.0, 3.63319993019104, 0.0, 0.0, 6.0, 3.0, 1.67999994754791, 13.2001419067383, 3.37899994850159, 3.0, 20.0, , 6.0, 76.8516006469727 -COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O, 44.0, 2.0, 8.0, -1.0566999912262, 0.0, 0.0, 6.0, 1.0, 2.89000010490417, 1.11661493778229, 0.515999972820282, 1.0, 27.0, , 6.0, 60.1147994995117 -[Br-].CCCC[N+]1(C)C2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1C1O[C@@H]21, 57.0, 6.0, 6.0, , 0.0, 4.0, 6.0, 8.0, 3.10999989509583, , 4.50500011444092, 1.0, 29.0, , 6.0, -CCC1(C(=NCN=C1O)O)c1ccccc1, 30.0, 2.0, 6.0, -1.25660002231598, 0.0, 2.0, 6.0, 2.0, 2.33999991416931, 1.57904350757599, 3.51799988746643, 2.0, 17.0, , 6.0, 32.5567016601562 -CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1, 48.0, 11.0, 6.0, 0.505999982357025, 1.0, 2.0, 12.0, 9.0, 3.32999992370605, 0.256036013364792, 7.30000019073486, 0.0, 24.0, , 12.0, 42.2167015075684 -CC=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4C(C)[C@@H](O)CC[C@]4(C)[C@H]3CCC12C)C(C)C, 81.0, 10.0, 2.0, 2.51090002059937, 1.0, 7.0, 0.0, 5.0, 4.65000009536743, 6.30461883544922, 11.1160001754761, 1.0, 34.0, , 0.0, 132.361206054688 -Clc1cc(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N, 22.0, 3.0, 14.0, -0.384400010108948, 0.0, 0.0, 6.0, 2.0, 1.01999998092651, 0.147763356566429, -0.843999981880188, 2.0, 16.0, , 6.0, 33.5144004821777 -CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F, 43.0, 6.0, 13.0, 1.65489995479584, 1.0, 3.0, 12.0, 5.0, 2.77999997138977, 2.73869395256042, 5.47499990463257, 0.0, 26.0, , 12.0, 43.7535018920898 -CN(C)CC(C)CN1c2ccccc2S(=O)(=O)c2ccccc12, 45.0, 7.0, 16.0, -0.0375999994575977, 0.0, 3.0, 12.0, 4.0, 2.89000010490417, 0.00141376000829041, 3.43700003623962, 0.0, 25.0, , 12.0, 43.790699005127 -CCCCC[C@H](O)/C=C/C1C(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O, 59.0, 9.0, 3.0, -2.77239990234375, 1.0, 8.0, 0.0, 12.0, 3.10999989509583, 7.68620157241821, 3.20300006866455, 4.0, 25.0, , 0.0, 88.5842971801758 -O=C1C=CC2(C)C(=C1)CCC1[C@@H]2CCC2(C)[C@H]1CC[C@]2(C)O, 50.0, 0.0, 6.0, 1.27400004863739, 0.0, 0.0, 0.0, 0.0, 3.44000005722046, 1.62307596206665, 4.51999998092651, 1.0, 25.0, , 0.0, 88.9448013305664 -OC(=O)CC[C@]1(O)CC[C@H]2C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C, 56.0, 5.0, 6.0, 1.042799949646, 0.0, 3.0, 0.0, 3.0, 3.44000005722046, 1.08743178844452, 3.40899991989136, 2.0, 29.0, , 0.0, 100.375198364258 -OC(=O)Cc1ccc2Sc3ccccc3N(C)c2c1, 32.0, 4.0, 13.0, 0.50110000371933, 0.0, 2.0, 12.0, 2.0, 2.67000007629395, 0.251101195812225, 3.37899994850159, 1.0, 21.0, , 12.0, 28.1567001342773 -OC1=NC(O)(c2ccc(Cl)c(c2)S(=O)(=O)N)c2ccccc12, 33.0, 3.0, 10.0, -0.714100003242493, 0.0, 0.0, 12.0, 2.0, 2.11999988555908, 0.509938836097717, 1.81500005722046, 3.0, 24.0, , 12.0, 30.0988006591797 -Clc1ccc2c(c1)C(=NCc1nnc(C)n21)c1ccccc1, 35.0, 0.0, 19.0, 0.490599989891052, 1.0, 0.0, 17.0, 1.0, 2.77999997138977, 0.240688353776932, 5.44399976730347, 1.0, 25.0, , 17.0, 25.5408000946045 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-[Na+].[O-]C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C, 65.0, 11.0, 6.0, , 0.0, 4.0, 0.0, 7.0, 3.22000002861023, , 0.221000000834465, 2.0, 36.0, , 0.0, -O[C@H]1C[C@H](O)C(=C)/C(=C/C=C/2\CCCC3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)(C)O)/C1, 74.0, 9.0, 6.0, 0.754700005054474, 1.0, 7.0, 0.0, 6.0, 4.09999990463257, 0.5695720911026, 6.74499988555908, 3.0, 32.0, , 0.0, 120.530403137207 -OCC1OC(OC2[C@H](N)C[C@H](N)C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3N)[C@@H]2O)[C@H](O)[C@@H](N)[C@@H]1O, 69.0, 2.0, 0.0, -7.49370002746582, 2.0, 0.0, 0.0, 6.0, 1.78999996185303, 56.1555404663086, -5.48600006103516, 11.0, 35.0, , 0.0, 104.180702209473 -CCN(CC)CCOC(=O)C1(CCCC1)c1ccccc1, 48.0, 10.0, 6.0, -0.170300006866455, 1.0, 2.0, 6.0, 8.0, 3.10999989509583, 0.0290020909160376, 5.39200019836426, 0.0, 22.0, , 6.0, 56.7695999145508 -N[C@@H](Cc1cnc[nH]1)C(=O)O, 19.0, 6.0, 3.0, -0.891200006008148, 0.0, 3.0, 5.0, 3.0, 1.57000005245209, 0.794237434864044, -3.0220000743866, 4.0, 11.0, , 0.0, 19.2159996032715 -ON=C(C)O, 10.0, 5.0, 4.0, -0.187999993562698, 0.0, 0.0, 0.0, 0.0, 1.35000002384186, 0.0353440009057522, 0.163000002503395, 2.0, 4.0, , 0.0, 16.1786003112793 -CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1, 33.0, 10.0, 13.0, 1.11310005187988, 0.0, 3.0, 6.0, 6.0, 1.89999997615814, 1.23899161815643, 3.86500000953674, 5.0, 18.0, , 6.0, 46.3259010314941 -COc1cc(C)c(C=CC(=CC=CC(=CC(=O)O)C)C)c(C)c1C, 50.0, 13.0, 18.0, 4.29169988632202, 1.0, 9.0, 6.0, 6.0, 3.44000005722046, 18.4186897277832, 6.02899980545044, 1.0, 24.0, , 6.0, 80.8047027587891 -CC(C)C[C@H](N)C(=O)O, 22.0, 9.0, 3.0, -0.318300008773804, 0.0, 5.0, 0.0, 3.0, 1.78999996185303, 0.101314887404442, -1.38900005817413, 2.0, 8.0, , 0.0, 33.4837989807129 -CC(NCCc1ccc(O)c(O)c1)CCc1ccc(O)cc1, 45.0, 7.0, 8.0, -1.75880002975464, 0.0, 4.0, 12.0, 7.0, 3.0, 3.09337735176086, 3.65899991989136, 4.0, 23.0, , 12.0, 37.2313995361328 -CCN(CC)CCN=C(O)c1cc(ccc1OC)S(=O)(=O)C, 46.0, 10.0, 13.0, 0.0612999983131886, 0.0, 2.0, 6.0, 8.0, 2.33999991416931, 0.00375769007951021, 1.64199995994568, 1.0, 22.0, , 6.0, 62.2471008300781 -CCOc1cc(ccc1C(=O)O)CC(=NC(CC(C)C)c1ccccc1N1CCCCC1)O, 69.0, 9.0, 10.0, -0.249599993228912, 1.0, 4.0, 12.0, 10.0, 3.76999998092651, 0.0623001605272293, 6.57000017166138, 2.0, 35.0, , 12.0, 74.9357986450195 -COc1c(OC)cc(NCc2ccc3[nH]c(=N)[nH]c(=N)c3c2C)cc1OC, 50.0, 2.0, 12.0, -0.35699999332428, 0.0, 0.0, 12.0, 6.0, 2.67000007629395, 0.127449005842209, 3.21000003814697, 5.0, 29.0, , 12.0, 52.8600006103516 -CCCCCCCCCCCCCCCCCC(=O)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@](C)(OC)C2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)C2OC(=O)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O, 179.0, 20.0, 3.0, -6.55670022964478, , 18.0, 0.0, 25.0, 5.8600001335144, 42.9903144836426, , 5.0, 75.0, , 0.0, 251.973495483398 -OC1=NCC2(CCN(CCc3ccccc3)CC2)O1, 39.0, 2.0, 6.0, -0.300700008869171, 0.0, 2.0, 6.0, 3.0, 2.67000007629395, 0.0904204919934273, 4.16699981689453, 1.0, 21.0, , 6.0, 43.9656982421875 -OC(=O)C=Cc1cccc(n1)C(=CCN1CCCC1)c1ccc(C)cc1, 50.0, 5.0, 19.0, 0.507499992847443, 1.0, 3.0, 12.0, 6.0, 3.44000005722046, 0.257556259632111, 6.17399978637695, 1.0, 28.0, , 12.0, 54.921199798584 -Clc1cccc(c1Cl)c1nnc(=N)[nH]c1N, 27.0, 0.0, 6.0, -0.0693999975919724, 0.0, 0.0, 6.0, 1.0, 1.67999994754791, 0.00481635984033346, 2.11199998855591, 5.0, 17.0, , 6.0, 36.5284004211426 -CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1, 53.0, 5.0, 9.0, -0.871500015258789, 1.0, 3.0, 12.0, 7.0, 3.54999995231628, 0.75951224565506, 6.73199987411499, 0.0, 27.0, , 12.0, 48.5969009399414 -CCN(CC)CCc1onc(n1)c1ccccc1, 37.0, 7.0, 6.0, 0.288100004196167, 0.0, 2.0, 11.0, 6.0, 2.55999994277954, 0.0830016136169434, 4.28999996185303, 2.0, 19.0, , 6.0, 32.121898651123 -CN(C)CCn1c2ccccc2n(C)c2ccccc2c1=O, 43.0, 5.0, 16.0, -0.278299987316132, 0.0, 2.0, 12.0, 3.0, 3.0, 0.0774508863687515, 3.49600005149841, 0.0, 24.0, , 12.0, 39.7519989013672 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2.45000004768372, 1.20121598243713, 2.11400008201599, 1.0, 19.0, , 0.0, 72.0988006591797 -ClC(Cl)C(=O)O, 8.0, 6.0, 3.0, 0.965200006961823, 0.0, 2.0, 0.0, 1.0, 1.24000000953674, 0.931611061096191, 0.570999979972839, 1.0, 5.0, , 0.0, 22.619499206543 -CCCCC(=O)O[C@H]1CC[C@H]2C3CCc4cc(O)ccc4[C@H]3CC[C@]12C, 58.0, 7.0, 7.0, -0.59060001373291, 1.0, 5.0, 6.0, 5.0, 3.66000008583069, 0.348808348178864, 6.77699995040894, 1.0, 29.0, , 6.0, 72.5942993164062 -C=CCN1C[C@@H](CC2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N(CCCN(C)C)C(=NCC)O, 69.0, 14.0, 7.0, 0.250999987125397, 0.0, 3.0, 10.0, 10.0, 3.54999995231628, 0.0630009993910789, 2.87700009346008, 2.0, 36.0, , 6.0, 94.372802734375 -Cc1onc(c1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=NN1CCCCCC1)O, 58.0, 7.0, 14.0, -1.69749999046326, 0.0, 2.0, 11.0, 9.0, 2.45000004768372, 2.8815062046051, 3.50300002098083, 4.0, 33.0, , 6.0, 67.5449981689453 -O=C1C=CC2(C)C(=C1)CCC1[C@@H]2CCC2(C)OC(=O)CC[C@@H]12, 46.0, 0.0, 6.0, 1.07159996032715, 0.0, 0.0, 0.0, 0.0, 3.22000002861023, 1.14832651615143, 3.68300008773804, 0.0, 25.0, , 0.0, 83.4629974365234 -COc1cc2N(C)[C@H]3[C@@](O)(C(=N)O)[C@H](O)C4(CC)C=CCN5CC[C@@]3(c2cc1[C@]1(C[C@@H]2CN(CCC3c6ccccc6N=C13)C[C@](O)(CC)C2)C(=O)OC)[C@H]45, 110.0, 4.0, 8.0, -2.80080008506775, 1.0, 0.0, 12.0, 7.0, 4.86999988555908, 7.84448051452637, 3.94700002670288, 5.0, 63.0, , 12.0, 155.577606201172 -CC(=O)OC1[C@H](OC(=O)C)C(COC(=O)C)O[C@H]1n1ncc(O)nc1=O, 47.0, 5.0, 5.0, -1.769700050354, 1.0, 2.0, 0.0, 8.0, 1.67999994754791, 3.13183808326721, -0.46000000834465, 3.0, 27.0, , 0.0, 78.5476989746094 -COc1ccc(cc1)CN(CCN(C)C)c1ccccn1, 44.0, 7.0, 7.0, 0.214000001549721, 0.0, 2.0, 12.0, 7.0, 2.89000010490417, 0.0457959994673729, 3.18300008773804, 0.0, 22.0, , 12.0, 38.6417999267578 -CC(=NCc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I)O, 32.0, 5.0, 12.0, 3.66449999809265, 0.0, 2.0, 6.0, 4.0, 1.78999996185303, 13.428560256958, 3.375, 3.0, 21.0, , 6.0, 81.3849029541016 -CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1, 48.0, 6.0, 15.0, 0.6564000248909, 0.0, 3.0, 12.0, 5.0, 3.22000002861023, 0.430860966444016, 4.21799993515015, 0.0, 26.0, , 12.0, 54.7855987548828 -CCC(=O)OC1(CCN(C)C[C@H]1C)c1ccccc1, 42.0, 5.0, 6.0, -0.30579999089241, 0.0, 3.0, 6.0, 4.0, 2.89000010490417, 0.0935136377811432, 4.08900022506714, 0.0, 20.0, , 6.0, 48.5085983276367 -COc1ccc2c(C(=O)O[C@@H]2[C@@H]2N(C)CCc3cc4OCOc4c(OC)c23)c1OC, 53.0, 2.0, 11.0, -0.267300009727478, 0.0, 0.0, 12.0, 4.0, 3.0, 0.0714492872357368, 1.5789999961853, 0.0, 34.0, , 12.0, 60.2657012939453 -CCCCC(=O)N(Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)[C@H](C(C)C)C(=O)O, 60.0, 15.0, 12.0, -0.937099993228912, 2.0, 5.0, 17.0, 11.0, 3.22000002861023, 0.878156423568726, 6.90000009536743, 5.0, 34.0, , 12.0, 53.2346992492676 -NC(=N)NC(=N)N(C)C, 20.0, 9.0, 7.0, -0.223100006580353, 0.0, 0.0, 0.0, 3.0, 1.35000002384186, 0.0497736111283302, 0.558000028133392, 4.0, 8.0, , 0.0, 31.2928009033203 -CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)c1ccccc1, 53.0, 6.0, 6.0, -2.56030011177063, 0.0, 2.0, 6.0, 6.0, 3.10999989509583, 6.55513620376587, 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2.11999988555908, 3.46034407615662, -0.261000007390976, 3.0, 18.0, , 6.0, 42.3800010681152 -O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1, 50.0, 7.0, 6.0, -1.64069998264313, 1.0, 2.0, 12.0, 7.0, 3.32999992370605, 2.69189643859863, 5.52699995040894, 1.0, 27.0, , 12.0, 41.6408996582031 -OC(=O)CSCC(N)C(=O)O, 20.0, 11.0, 3.0, -0.986199975013733, 0.0, 3.0, 0.0, 5.0, 1.35000002384186, 0.972590446472168, -3.09400010108948, 3.0, 10.0, , 0.0, 39.0512008666992 -CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCCCC2C[C@H]1C(=O)O, 65.0, 13.0, 6.0, -2.3882999420166, 2.0, 4.0, 6.0, 11.0, 3.32999992370605, 5.70397710800171, 5.4850001335144, 2.0, 33.0, , 6.0, 81.7261962890625 -COc1ccc2c(c1)[nH]c1[C@H]3CC4C(CC(OC(=O)/C=C/c5cc(OC)c(OC)c(OC)c5)[C@H](OC)[C@H]4C(=O)OC)CN3CCc21, 87.0, 5.0, 14.0, -0.0826999992132187, 1.0, 3.0, 16.0, 11.0, 4.09999990463257, 0.00683928979560733, 3.5, 1.0, 51.0, , 12.0, 110.201301574707 -c1ccc2Sc3ccccc3N(CC3CN4CCC3CC4)c2c1, 45.0, 0.0, 13.0, -0.524800002574921, 0.0, 0.0, 12.0, 2.0, 3.32999992370605, 0.275415033102036, 4.76300001144409, 0.0, 27.0, , 12.0, 43.8670997619629 -CCn1nc(C)c2N=C(O)CN=C(c3ccccc3)c12, 36.0, 2.0, 8.0, 0.416399985551834, 0.0, 2.0, 11.0, 2.0, 2.55999994277954, 0.173388957977295, 2.91000008583069, 2.0, 22.0, , 6.0, 38.2625007629395 -COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1, 47.0, 5.0, 7.0, -1.22650003433228, 0.0, 2.0, 6.0, 5.0, 3.0, 1.50430226325989, 3.23900008201599, 1.0, 21.0, , 6.0, 51.6282005310059 -O=C1[C@@H](N=C(O)C2(N)CCCCC2)[C@H]2SC(C)(C)[C@H](C(=O)O)N12, 46.0, 3.0, 3.0, -1.34109997749329, 0.0, 0.0, 0.0, 3.0, 2.23000001907349, 1.79854917526245, -1.97500002384186, 3.0, 25.0, , 0.0, 78.685302734375 -COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1, 47.0, 5.0, 11.0, -1.20039999485016, 0.0, 4.0, 6.0, 8.0, 2.77999997138977, 1.4409601688385, 1.51300001144409, 0.0, 23.0, , 6.0, 57.6119995117188 -[Na+].Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1S(=O)(=O)N=C([O-])C, 39.0, 7.0, 23.0, , 0.0, 0.0, 12.0, 4.0, 1.78999996185303, , 0.177000001072884, 2.0, 25.0, , 12.0, 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2.0, 1.35000002384186, 3.01057195663452, -1.72200000286102, 7.0, 18.0, , 0.0, 51.6804008483887 -OC(=O)C1CSCN1, 15.0, 3.0, 3.0, -0.209600001573563, 0.0, 0.0, 0.0, 1.0, 1.46000003814697, 0.0439321584999561, -0.287999987602234, 2.0, 8.0, , 0.0, 30.5816993713379 -CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1N=C(O)c1ccccc1, 52.0, 6.0, 15.0, -0.154499992728233, 0.0, 2.0, 12.0, 7.0, 3.0, 0.023870250210166, 3.92700004577637, 1.0, 30.0, , 12.0, 59.8703002929688 -CN(C)CCOc1cc(C)c(OC(=O)C)cc1C(C)C, 45.0, 6.0, 10.0, 1.22060000896454, 0.0, 2.0, 6.0, 7.0, 2.77999997138977, 1.48986434936523, 3.28299999237061, 0.0, 20.0, , 6.0, 56.8208999633789 -Cc1cccc(c1)N=c1cc[nH]cc1S(=O)(=O)NC(=NC(C)C)O, 48.0, 10.0, 8.0, -0.542699992656708, 0.0, 0.0, 6.0, 5.0, 2.33999991416931, 0.294523298740387, 3.16000008583069, 3.0, 25.0, , 6.0, 67.4225997924805 -CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(=O)(=O)N, 56.0, 7.0, 11.0, -1.27769994735718, 1.0, 3.0, 12.0, 11.0, 2.77999997138977, 1.63251733779907, 2.67799997329712, 2.0, 29.0, , 12.0, 58.5724983215332 -COc1cccc(c1)C1(O)CCCC[C@@H]1CN(C)C, 44.0, 4.0, 7.0, -0.938499987125397, 0.0, 0.0, 6.0, 4.0, 2.89000010490417, 0.880782246589661, 2.88100004196167, 1.0, 20.0, , 6.0, 48.7165985107422 -Cl.[O-]C(=N)OCC[N+](C)(C)C, 26.0, 10.0, 4.0, -1.32239997386932, 0.0, 2.0, 0.0, 4.0, 1.57000005245209, 1.74874174594879, 0.671000003814697, 1.0, 9.0, , 0.0, 34.0643997192383 -CCCN(CC)C(CC)C(=Nc1c(C)cccc1C)O, 48.0, 12.0, 9.0, 0.949400007724762, 0.0, 4.0, 6.0, 7.0, 3.0, 0.901360332965851, 4.67700004577637, 1.0, 20.0, , 6.0, 58.0247001647949 -O[C@H]1CCC(=C)C(=C/C=C/2\CCCC3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C1, 73.0, 9.0, 6.0, 1.32780003547668, 1.0, 7.0, 0.0, 6.0, 4.21000003814697, 1.76305282115936, 7.93100023269653, 2.0, 31.0, , 0.0, 119.433296203613 -OC(Cc1cccnc1)(P(=O)(O)O)P(=O)(O)O, 28.0, 11.0, 6.0, -0.88730001449585, 0.0, 2.0, 6.0, 4.0, 1.12999999523163, 0.787301301956177, -3.00099992752075, 5.0, 17.0, , 6.0, 32.5373001098633 -O=CCC1CC(C)[C@H](/C=C\C=C/C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@H](OC)[C@H]1OC1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O)O[C@@H]1CC[C@H](N(C)C)[C@@H](C)O1, 141.0, 5.0, 4.0, -1.82249999046326, 2.0, 3.0, 0.0, 14.0, 4.65000009536743, 3.32150626182556, 2.92199993133545, 3.0, 66.0, , 0.0, 227.093399047852 -NCCC(O)(P(=O)(O)O)P(=O)(O)O, 24.0, 13.0, 4.0, -2.16919994354248, 1.0, 3.0, 0.0, 4.0, 0.689999997615814, 4.70542860031128, -4.6560001373291, 6.0, 12.0, , 0.0, 39.9314002990723 -CC(C)c1ccc2oc3nc(N)c(cc3c(=O)c2c1)C(=O)O, 36.0, 3.0, 19.0, -0.834699988365173, 0.0, 3.0, 12.0, 2.0, 2.55999994277954, 0.696724116802216, 3.35400009155273, 2.0, 24.0, , 12.0, 32.6743011474609 -O=C1OCC(=C1)[C@H]1CCC2(O)C3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1, 119.0, 0.0, 5.0, -3.67820000648499, 2.0, 0.0, 0.0, 7.0, 4.42999982833862, 13.5291547775269, 2.17400002479553, 6.0, 62.0, , 0.0, 184.464004516602 -CN1CC(c2ccccc2)c2cccc(N)c2C1, 36.0, 0.0, 7.0, -0.645500004291534, 0.0, 0.0, 12.0, 1.0, 3.0, 0.416670262813568, 4.55999994277954, 1.0, 20.0, , 12.0, 25.8141002655029 -S=P(N1CC1)(N1CC1)N1CC1, 23.0, 2.0, 5.0, -0.761099994182587, 0.0, 0.0, 0.0, 3.0, 1.57000005245209, 0.579273223876953, 0.759999990463257, 0.0, 13.0, , 0.0, 50.7221984863281 -NCC(CC(=O)O)c1ccc(Cl)cc1, 26.0, 7.0, 6.0, -0.505100011825562, 0.0, 4.0, 6.0, 4.0, 2.11999988555908, 0.255125999450684, 1.57700002193451, 2.0, 14.0, , 6.0, 29.1212005615234 -COc1nc(C)nc(c1)NS(=O)(=O)c1ccc(N)cc1, 34.0, 4.0, 18.0, -1.68690001964569, 0.0, 0.0, 12.0, 4.0, 1.89999997615814, 2.84563159942627, 1.33299994468689, 2.0, 21.0, , 12.0, 28.5781993865967 -OC(=N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C=C)/C(=N/OCC(=O)O)/c1csc(=N)[nH]1, 47.0, 10.0, 10.0, -0.0604000017046928, 0.0, 2.0, 0.0, 8.0, 1.67999994754791, 0.00364816002547741, 0.24099999666214, 5.0, 32.0, , 0.0, 105.24829864502 -N=c1[nH]c(N)c2nc(c3ccccc3)c(=N)nc2[nH]1, 36.0, 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5.0, 0.0, 4.0, 2.11999988555908, 0.943423688411713, 3.06900000572205, 2.0, 16.0, , 0.0, 56.263801574707 -[Na+].[Na+].[Na+].[O-]C(=O)P(=O)([O-])[O-], 10.0, 7.0, 7.0, , 0.0, 0.0, 0.0, 1.0, 0.579999983310699, , -2.60800004005432, 0.0, 6.0, , 0.0, -CCC1(CC)C(=NC(=O)N=C1O)O, 25.0, 2.0, 8.0, -0.816699981689453, 0.0, 2.0, 0.0, 2.0, 1.78999996185303, 0.666998863220215, 1.42299997806549, 2.0, 13.0, , 0.0, 44.8168983459473 -CN1C(=O)CC(c2ccccc2)C1=O, 25.0, 0.0, 6.0, -0.765900015830994, 0.0, 0.0, 6.0, 1.0, 2.33999991416931, 0.586602807044983, 2.37199997901917, 0.0, 15.0, , 6.0, 26.2504997253418 -CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12, 45.0, 6.0, 13.0, 0.835300028324127, 1.0, 3.0, 12.0, 4.0, 3.22000002861023, 0.69772607088089, 5.12900018692017, 0.0, 24.0, , 12.0, 44.8717994689941 -CCOc1ccc(cc1c1[nH]c(=O)c2n(C)nc(CCC)c2n1)S(=O)(=O)N1CCN(C)CC1, 65.0, 3.0, 11.0, -1.36459994316101, 0.0, 3.0, 11.0, 7.0, 2.67000007629395, 1.86213314533234, 0.970000028610229, 3.0, 36.0, , 6.0, 85.9704971313477 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4.9057822227478, -3.46700000762939, 6.0, 25.0, , 6.0, 44.8157005310059 -CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N1CCNCC1, 41.0, 2.0, 10.0, -0.631600022315979, 0.0, 2.0, 6.0, 3.0, 2.11999988555908, 0.398918569087982, -0.797999978065491, 2.0, 24.0, , 6.0, 58.834400177002 -[Cl-].[Cl-].O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C, 52.0, 20.0, 3.0, , 1.0, 4.0, 0.0, 11.0, 2.11999988555908, , 0.280000001192093, 0.0, 19.0, , 0.0, -COC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)C3=CCC=CC3)[C@H]2SC1, 44.0, 5.0, 9.0, -0.639900028705597, 0.0, 2.0, 0.0, 5.0, 2.23000001907349, 0.409472018480301, -2.65499997138977, 3.0, 27.0, , 0.0, 95.0149993896484 -OC(=O)COc1cc(OCC=C(C)C)ccc1C(=O)C=Cc1ccc(OCC=C(C)C)cc1, 63.0, 6.0, 19.0, 2.3289999961853, 2.0, 4.0, 12.0, 12.0, 3.76999998092651, 5.424241065979, 5.67600011825562, 1.0, 34.0, , 12.0, 81.8579025268555 -Cc1ccc(cc1)C(=O)Oc1cc(ccc1OC(=O)c1ccc(C)cc1)C(O)CNC(C)(C)C, 65.0, 8.0, 24.0, 1.21589994430542, 1.0, 2.0, 18.0, 10.0, 3.88000011444092, 1.47841286659241, 8.41899967193604, 2.0, 36.0, , 18.0, 57.062801361084 -N#CC(C)(C)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N, 41.0, 5.0, 6.0, 1.92260003089905, 0.0, 3.0, 11.0, 4.0, 2.77999997138977, 3.69639086723328, 1.88499999046326, 2.0, 23.0, , 6.0, 47.2568016052246 -CCC(Br)(CC)C(=NC(=N)O)O, 25.0, 12.0, 6.0, -0.160500004887581, 0.0, 5.0, 0.0, 4.0, 1.67999994754791, 0.0257602501660585, 1.60300004482269, 3.0, 11.0, , 0.0, 45.2765998840332 -OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C, 51.0, 12.0, 10.0, 3.78489995002747, 1.0, 9.0, 0.0, 5.0, 3.54999995231628, 14.3254680633545, 6.15799999237061, 1.0, 21.0, , 0.0, 96.7628021240234 -OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1, 50.0, 5.0, 6.0, -1.59360003471375, 1.0, 4.0, 12.0, 6.0, 3.54999995231628, 2.5395610332489, 6.7810001373291, 1.0, 25.0, , 12.0, 38.0004005432129 -[Br-].O=C(OC1C[N+]2(C)CCC1CC2)C(O)(c1ccccc1)c1ccccc1, 53.0, 5.0, 6.0, , 1.0, 2.0, 12.0, 5.0, 3.32999992370605, , 5.88700008392334, 1.0, 29.0, , 12.0, -CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1, 51.0, 2.0, 13.0, 0.232999995350838, 1.0, 2.0, 12.0, 4.0, 3.32999992370605, 0.0542889982461929, 5.62900018692017, 0.0, 28.0, , 12.0, 57.2450981140137 -CCC1N=C(O)c2cc(c(Cl)cc2N1)S(=O)(=O)N, 30.0, 3.0, 14.0, -1.35380005836487, 0.0, 2.0, 6.0, 2.0, 1.67999994754791, 1.83277440071106, 0.592000007629395, 2.0, 19.0, , 6.0, 40.5528984069824 -O=C1[C@@H](/N=C/N2CCCCCC2)[C@H]2SC(C)(C)[C@H](C(=O)O)N12, 45.0, 2.0, 3.0, -1.54620003700256, 0.0, 0.0, 0.0, 3.0, 2.33999991416931, 2.39073443412781, 1.43499994277954, 1.0, 24.0, , 0.0, 77.1671981811523 -CC[C@]1(O)CC[C@H]2C3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C, 52.0, 2.0, 4.0, -0.0511999987065792, 0.0, 2.0, 0.0, 1.0, 3.44000005722046, 0.00262143998406827, 3.99799990653992, 1.0, 25.0, , 0.0, 85.4602966308594 -CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1, 41.0, 5.0, 8.0, -0.43189999461174, 0.0, 4.0, 6.0, 5.0, 2.89000010490417, 0.186537608504295, 3.67000007629395, 0.0, 20.0, , 6.0, 45.0723991394043 -Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N, 23.0, 3.0, 16.0, -1.1628999710083, 0.0, 0.0, 6.0, 1.0, 1.12999999523163, 1.35233640670776, -0.725000023841858, 2.0, 18.0, , 6.0, 35.4497985839844 -CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3csc(=N)[nH]3)[C@H]2SC1, 59.0, 5.0, 8.0, 0.931299984455109, 1.0, 2.0, 5.0, 10.0, 1.67999994754791, 0.867319703102112, -0.474000006914139, 7.0, 37.0, , 0.0, 118.841400146484 -CCC1(CC)C(=NCC(C)C1=O)O, 30.0, 2.0, 3.0, -0.0192000009119511, 0.0, 2.0, 0.0, 2.0, 2.23000001907349, 0.00036864000139758, 1.56900000572205, 1.0, 13.0, , 0.0, 51.0233993530273 -C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12, 48.0, 2.0, 11.0, -0.513599991798401, 0.0, 2.0, 11.0, 4.0, 3.22000002861023, 0.263784974813461, 2.66199994087219, 1.0, 27.0, , 10.0, 52.1147994995117 -CC(C)C[C@H]1C(=O)N2CCC[C@H]2C2(O)O[C@](N=C(O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(C(C)C)C(=O)N12, 82.0, 4.0, 9.0, 0.485100001096725, 0.0, 3.0, 10.0, 5.0, 3.76999998092651, 0.235322013497353, 3.7590000629425, 3.0, 49.0, , 6.0, 126.259002685547 -OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O, 42.0, 4.0, 28.0, -1.63660001754761, 0.0, 0.0, 18.0, 6.0, 2.33999991416931, 2.67845964431763, 4.29099988937378, 3.0, 30.0, , 18.0, 20.925500869751 -N=C1NC(S)C2N=CN=C2N1, 18.0, 0.0, 8.0, -0.629100024700165, 0.0, 0.0, 0.0, 0.0, 1.35000002384186, 0.395766824483871, -0.379999995231628, 3.0, 12.0, , 0.0, 39.9412002563477 -OC(=O)/C=C\C(=O)O.O=C1SC(Cc2ccc(OCCN(C)c3ccccn3)cc2)C(=N1)O, 56.0, 8.0, 8.0, -0.0776000022888184, , 4.0, 12.0, 9.0, 2.67000007629395, 0.00602175993844867, , 3.0, 34.0, , 12.0, 73.4458999633789 -[Br-].[Br-].C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C, 58.0, 18.0, 0.0, , 1.0, 10.0, 0.0, 11.0, 2.77999997138977, , 4.94199991226196, 0.0, 17.0, , 0.0, -O=C1[C@H](N=C(O)c2c(C)onc2c2ccccc2Cl)[C@@H]2SC(C)(C)[C@@H](C(=O)O)N12, 47.0, 3.0, 6.0, 1.07620000839233, 0.0, 0.0, 11.0, 4.0, 2.45000004768372, 1.15820646286011, 2.75699996948242, 3.0, 32.0, , 6.0, 67.4889984130859 -O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1, 59.0, 4.0, 7.0, -1.98969995975494, 0.0, 4.0, 6.0, 6.0, 3.0, 3.95890617370605, 2.15400004386902, 0.0, 31.0, , 6.0, 79.5483016967773 -CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1, 38.0, 6.0, 6.0, 0.651400029659271, 0.0, 3.0, 12.0, 5.0, 2.89000010490417, 0.424321949481964, 4.28800010681152, 0.0, 20.0, , 12.0, 31.1037006378174 -OC(=NCC1CCCCN1)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F, 48.0, 6.0, 11.0, 0.293799996376038, 0.0, 2.0, 6.0, 9.0, 2.11999988555908, 0.0863184407353401, 4.71799993515015, 2.0, 29.0, , 6.0, 58.6785011291504 -Fc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1cccc(c1)C(F)(F)F, 52.0, 5.0, 8.0, -0.212400004267693, 1.0, 4.0, 12.0, 7.0, 3.10999989509583, 0.0451137609779835, 5.72599983215332, 1.0, 31.0, , 12.0, 47.839298248291 -COC(=O)C1=C(C)NC(=C(C(=O)OC(C)C)C1c1cccc2nonc12)C, 48.0, 6.0, 11.0, -0.0063999998383224, 0.0, 0.0, 10.0, 6.0, 2.67000007629395, 4.09599997510668e-05, 3.70300006866455, 3.0, 29.0, , 6.0, 70.3593978881836 -CCn1ccc(nc1=O)NS(=O)(=O)c1ccc(N)cc1, 38.0, 4.0, 11.0, -2.10560011863708, 0.0, 2.0, 6.0, 4.0, 1.89999997615814, 4.43355131149292, 1.125, 3.0, 21.0, , 6.0, 46.0980987548828 -CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12, 42.0, 0.0, 16.0, 0.00920000020414591, 0.0, 0.0, 12.0, 1.0, 2.89000010490417, 8.46399998408742e-05, 4.32299995422363, 1.0, 26.0, , 12.0, 45.0577011108398 -C#C[C@]1(O)CC[C@H]2C3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C, 48.0, 2.0, 2.0, 1.00919997692108, 0.0, 2.0, 0.0, 0.0, 3.44000005722046, 1.01848459243774, 2.48000001907349, 1.0, 25.0, , 0.0, 85.42919921875 -Sc1ncc(I)c(O)n1, 12.0, 0.0, 7.0, 1.4708000421524, 0.0, 0.0, 6.0, 0.0, 1.35000002384186, 2.16325259208679, 1.06299996376038, 1.0, 9.0, , 6.0, 25.2024002075195 -Cc1ccc(O)c(c1)C(CCN(C(C)C)C(C)C)c1ccccc1, 55.0, 10.0, 7.0, -0.108000002801418, 1.0, 3.0, 12.0, 7.0, 3.66000008583069, 0.0116640003398061, 7.80600023269653, 1.0, 25.0, , 12.0, 52.7588005065918 -OC(CNC(C)C)COc1cccc2ccccc12, 40.0, 9.0, 11.0, -1.00979995727539, 0.0, 3.0, 11.0, 6.0, 2.89000010490417, 1.01969599723816, 4.05299997329712, 2.0, 20.0, , 10.0, 35.5013008117676 -Clc1ccc(cc1)C(N1CCN(CC1)Cc1cccc(C)c1)c1ccccc1, 55.0, 0.0, 6.0, 1.42030000686646, 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1.78999996185303, 3.20409989356995, 0.851999998092651, 2.0, 22.0, , 12.0, 29.9953002929688 -ClCCN(N=O)C(=NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)O, 36.0, 9.0, 6.0, -1.07469999790192, 0.0, 2.0, 0.0, 6.0, 1.24000000953674, 1.15498006343842, -1.57200002670288, 5.0, 20.0, , 0.0, 65.4400024414062 -CC[C@@H](CO)N=C(O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34, 53.0, 8.0, 9.0, -0.547399997711182, 0.0, 4.0, 10.0, 4.0, 3.22000002861023, 0.299646764993668, 1.95299994945526, 2.0, 29.0, , 6.0, 70.7529983520508 -COc1ccc2CC3N(C)CCC45[C@@H](Oc1c25)C(O)CC[C@@H]34, 45.0, 2.0, 8.0, -1.08060002326965, 0.0, 0.0, 6.0, 1.0, 3.0, 1.16769635677338, 1.56900000572205, 1.0, 26.0, , 6.0, 57.1040000915527 -Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c(O)nc2ccccc12, 50.0, 5.0, 10.0, -0.703400015830994, 0.0, 4.0, 16.0, 6.0, 3.22000002861023, 0.49477156996727, 4.56799983978271, 2.0, 31.0, , 12.0, 48.7344017028809 -ClCCN=C(O)N(N=O)CCCl, 21.0, 12.0, 6.0, 1.63380002975464, 0.0, 2.0, 0.0, 6.0, 1.24000000953674, 2.66930246353149, 1.18299996852875, 1.0, 11.0, , 0.0, 47.0278015136719 -[Br-].CCCCOc1ccc(cc1)CC[N+]1(C)[C@@H]2CC[C@@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2, 75.0, 6.0, 7.0, , 2.0, 4.0, 12.0, 12.0, 3.99000000953674, , 7.73600006103516, 1.0, 37.0, , 12.0, -C=CCN1CCC23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=CC4O)c35, 44.0, 3.0, 8.0, -0.100299999117851, 0.0, 3.0, 6.0, 2.0, 3.10999989509583, 0.0100600896403193, 1.41100001335144, 2.0, 27.0, , 6.0, 65.2407989501953 -ClCCN(N=O)C(=NC1CCCCC1)O, 31.0, 9.0, 6.0, -0.512000024318695, 0.0, 2.0, 0.0, 5.0, 1.78999996185303, 0.26214399933815, 2.31200003623962, 1.0, 15.0, , 0.0, 50.0371017456055 -COC(=O)[C@@H]1c2cc3c(C(=O)c4c(O)cccc4C3=O)c(O)c2[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C2)N(C)C)C[C@]1(O)CC, 111.0, 4.0, 18.0, -4.52750015258789, 1.0, 0.0, 12.0, 10.0, 4.32000017166138, 20.4982566833496, 1.1710000038147, 4.0, 64.0, , 12.0, 149.098205566406 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57.8773002624512 -OC(=O)C(O)C(O)C(=O)O, 16.0, 10.0, 3.0, -1.71440005302429, 0.0, 4.0, 0.0, 3.0, 1.24000000953674, 2.93916726112366, -2.23799991607666, 4.0, 9.0, , 0.0, 26.213399887085 -Oc1ccnc(O)n1.Fc1cn(C2CCCO2)c(=O)nc1O, 39.0, 0.0, 8.0, -2.02180004119873, , 0.0, 6.0, 1.0, 1.67999994754791, 4.08767509460449, , 4.0, 23.0, , 6.0, 45.1285018920898 -OC(=Nc1c(C)cccc1C)c1cc(c(Cl)cc1O)S(=O)(=O)N, 38.0, 3.0, 20.0, 0.549899995326996, 0.0, 0.0, 12.0, 3.0, 2.23000001907349, 0.30239000916481, 2.82299995422363, 3.0, 24.0, , 12.0, 38.8023986816406 -CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C, 113.0, 27.0, 6.0, -5.01529979705811, 2.0, 18.0, 0.0, 23.0, 5.09000015258789, 25.1532344818115, 9.82299995422363, 2.0, 52.0, , 0.0, 165.898300170898 -CCC(C)C(C)(COC(=N)O)COC(=N)O, 36.0, 16.0, 4.0, 1.130499958992, 0.0, 5.0, 0.0, 8.0, 1.89999997615814, 1.27803027629852, 3.48000001907349, 4.0, 15.0, , 0.0, 54.5480003356934 -CCC1(C2=CCCCC2)C(=NC(=O)N=C1O)O, 33.0, 2.0, 8.0, -1.10940003395081, 0.0, 2.0, 0.0, 2.0, 2.23000001907349, 1.23076832294464, 2.59699988365173, 2.0, 18.0, , 0.0, 58.7052993774414 -[Cl-].[Cl-].COc1cc2C(Cc3cc(OC)c(OC)c(OC)c3)C[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]3(C)CCc4cc(OC)c(OC)cc4C3Cc3cc(OC)c(OC)c(OC)c3)Cc2cc1OC, 156.0, 18.0, 9.0, , 2.0, 8.0, 24.0, 30.0, 5.8600001335144, , 7.29500007629395, 0.0, 79.0, , 24.0, -Clc1ccc2Sc3ccccc3N(CCCN3CCC(CC3)C(=N)O)c2c1, 51.0, 3.0, 13.0, 0.317400008440018, 0.0, 3.0, 12.0, 5.0, 3.10999989509583, 0.100742757320404, 4.77899980545044, 2.0, 30.0, , 12.0, 58.8866996765137 -CC(CN1c2cc(ccc2Sc2ccccc12)S(=O)(=O)N(C)C)N(C)C, 51.0, 6.0, 17.0, 0.102200001478195, 0.0, 3.0, 12.0, 5.0, 2.77999997138977, 0.0104448404163122, 3.17600011825562, 0.0, 28.0, , 12.0, 61.5266990661621 -CC(O)(CC)C#C, 17.0, 7.0, 2.0, 0.222499996423721, 0.0, 5.0, 0.0, 1.0, 2.00999999046326, 0.0495062507688999, 0.763000011444092, 1.0, 6.0, , 0.0, 27.1746006011963 -OC(=O)CCC(=O)c1ccc(C2CCCCC2)c(Cl)c1, 39.0, 7.0, 8.0, -0.348600000143051, 0.0, 4.0, 6.0, 5.0, 2.77999997138977, 0.121521957218647, 4.32000017166138, 1.0, 21.0, , 6.0, 47.7205009460449 -NCCS, 11.0, 4.0, 0.0, -0.215700000524521, 0.0, 2.0, 0.0, 1.0, 1.46000003814697, 0.0465264916419983, 0.105999998748302, 1.0, 3.0, , 0.0, 22.3381004333496 -O=C(c1ccccc1)c1ccc2C(CCn12)C(=O)O, 32.0, 2.0, 13.0, -0.911499977111816, 0.0, 0.0, 11.0, 3.0, 2.67000007629395, 0.830832242965698, 3.3289999961853, 1.0, 21.0, , 11.0, 26.7087001800537 -[Na+].CCCC(C)C1(CC=C)C(=NC(=O)N=C1O)[O-], 35.0, 5.0, 8.0, , 0.0, 5.0, 0.0, 5.0, 2.11999988555908, , 3.2720000743866, 1.0, 17.0, , 0.0, -CN(C)CCCN1c2ccccc2Sc2ccccc12, 40.0, 6.0, 13.0, 0.556800007820129, 0.0, 3.0, 12.0, 4.0, 3.0, 0.310026228427887, 4.36100006103516, 0.0, 22.0, , 12.0, 37.3189010620117 -CC(Oc1ccccc1)C(=NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)O, 45.0, 6.0, 7.0, -0.21340000629425, 0.0, 3.0, 6.0, 5.0, 2.45000004768372, 0.0455395616590977, 2.26500010490417, 2.0, 27.0, , 6.0, 65.3623962402344 -[O-]C(=O)C[C@@H](O)C[N+](C)(C)C, 26.0 26.0, 11.0 11.0, 3.0 3.0, -2.51889991760254 -2.51889991760254, 0.0 0.0, 4.0 4.0, 0.0 0.0, 4.0 4.0, 1.78999996185303 1.78999996185303, 6.34485721588135 6.34485721588135, -1.74100005626678 -1.74100005626678, 1.0 1.0, 10.0 10.0, , 0.0 0.0, 37.255500793457 37.255500793457 -COc1ccc2cc(ccc2c1)C(CC)C(C)(C)C(=O)O, 43.0, 9.0, 11.0, 0.254999995231628, 1.0, 5.0, 11.0, 5.0, 3.10999989509583, 0.0650250017642975, 5.59700012207031, 1.0, 22.0, , 10.0, 40.7498016357422 -[Br-].CCCC(CCC)C(=O)OC1C[C@H]2CC[C@H](C1)[N+]2(C)C, 53.0, 10.0, 3.0, , 0.0, 7.0, 0.0, 7.0, 2.89000010490417, , 4.69799995422363, 0.0, 21.0, , 0.0, -O=C1C[C@@H]2CCC3[C@H](CCC4(C)[C@@H](O)CC[C@@H]34)[C@@]2(C)C[C@H]1C, 54.0, 0.0, 2.0, 0.536700010299683, 0.0, 0.0, 0.0, 0.0, 3.44000005722046, 0.288046896457672, 4.79099988937378, 1.0, 25.0, , 0.0, 84.5472030639648 -CCOc1ccc2nc(sc2c1)S(=O)(=O)N, 26.0, 3.0, 14.0, -0.147300004959106, 0.0, 2.0, 10.0, 3.0, 1.67999994754791, 0.0216972902417183, 0.587999999523163, 2.0, 17.0, , 9.0, 30.5447006225586 -OC(=N)N=C(O)Cc1ccccc1, 23.0, 7.0, 6.0, -0.256199985742569, 0.0, 2.0, 6.0, 3.0, 2.00999999046326, 0.0656384378671646, 2.9779999256134, 3.0, 13.0, , 6.0, 21.3031005859375 -CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12, 42.0, 0.0, 15.0, 0.294999986886978, 0.0, 0.0, 11.0, 1.0, 2.77999997138977, 0.0870250016450882, 3.45099997520447, 1.0, 25.0, , 11.0, 52.9681015014648 -CN1CCCCC1C(=Nc1c(C)cccc1C)O, 40.0, 3.0, 9.0, 0.308400005102158, 0.0, 0.0, 6.0, 2.0, 2.77999997138977, 0.0951105579733849, 3.55599999427795, 1.0, 19.0, , 6.0, 44.845100402832 -OCC(Br)(Br)Br, 9.0, 6.0, 0.0, 1.85090005397797, 0.0, 2.0, 0.0, 1.0, 1.24000000953674, 3.42583084106445, 2.3510000705719, 1.0, 5.0, , 0.0, 36.641300201416 -OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)c2c(C1)c(O)c1c(c2O)C(=O)c2c(OC)cccc2C1=O, 68.0 68.0, 4.0 4.0, 19.0 19.0, -4.41879987716675 -4.41879987716675, 1.0 1.0, 2.0 2.0, 12.0 12.0, 5.0 5.0, 3.10999989509583 3.10999989509583, 19.5257930755615 19.5257930755615, -1.67900002002716 -1.67900002002716, 6.0 6.0, 43.0 43.0, , 12.0 12.0, 85.2879028320312 85.2879028320312 -CCC(=O)O[C@H]1CCC2C3CC[C@H]4CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C, 62.0, 5.0, 3.0, 0.991999983787537, 1.0, 3.0, 0.0, 3.0, 3.66000008583069, 0.984063982963562, 5.78399991989136, 0.0, 29.0, , 0.0, 98.7221984863281 -[Br-].CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C, 52.0, 2.0, 14.0, , 1.0, 2.0, 12.0, 4.0, 3.66000008583069, , 9.10200023651123, 0.0, 25.0, , 12.0, -Oc1ccc2C3CN(CCC(C)(C3C)c2c1)CC1CC1, 45.0, 0.0, 7.0, 0.147900000214577, 0.0, 0.0, 6.0, 2.0, 3.22000002861023, 0.0218744091689587, 3.67600011825562, 1.0, 23.0, , 6.0, 55.2181015014648 -COC(=Nc1nc2ccc(cc2[nH]1)C(=O)c1ccc(F)cc1)O, 34.0, 5.0, 16.0, 0.787400007247925, 0.0, 0.0, 16.0, 4.0, 2.45000004768372, 0.619998753070831, 3.875, 3.0, 25.0, , 12.0, 21.7429008483887 -COCCOc1cnc(nc1)NS(=O)(=O)c1ccccc1, 36.0, 5.0, 17.0, -1.1191999912262, 0.0, 2.0, 12.0, 7.0, 2.00999999046326, 1.25260865688324, 1.34700000286102, 1.0, 22.0, , 12.0, 29.5009002685547 -N[C@H](c1ccccc1)C(=NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)O, 43.0, 5.0, 6.0, -0.860499978065491, 0.0, 2.0, 6.0, 4.0, 2.33999991416931, 0.740460276603699, -0.545000016689301, 3.0, 26.0, , 6.0, 62.0666999816895 -OC1[C@H](O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc12, 47.0, 14.0, 13.0, -2.77449989318848, 2.0, 0.0, 10.0, 8.0, 0.25, 7.69785022735596, -5.92500019073486, 8.0, 33.0, , 6.0, 65.9878997802734 -CCCC(C)(COC(=NCCCC)O)COC(=N)O, 45.0, 19.0, 4.0, 0.322200000286102, 1.0, 5.0, 0.0, 11.0, 2.23000001907349, 0.103812843561172, 4.12400007247925, 3.0, 18.0, , 0.0, 67.1253967285156 -Oc1ccc(cc1)CC(C)(N)C(=O)O, 27.0, 7.0, 7.0, -0.974200010299683, 0.0, 3.0, 6.0, 3.0, 2.11999988555908, 0.949065625667572, -1.46700000762939, 3.0, 14.0, , 6.0, 26.7961006164551 -OC(=N)c1cccnc1, 15.0, 3.0, 9.0, -0.0816000029444695, 0.0, 0.0, 6.0, 1.0, 1.78999996185303, 0.00665856013074517, 1.04299998283386, 2.0, 9.0, , 6.0, 8.47640037536621 -COc1ccccc1OCC1CN=C(O)O1, 29.0, 2.0, 8.0, 0.0119000002741814, 0.0, 0.0, 6.0, 4.0, 2.11999988555908, 0.000141609998536296, 1.82400000095367, 1.0, 17.0, , 6.0, 31.398099899292 -C#C[C@@]1(CC[C@H]2C3CCC4=C[C@H](CCC4[C@H]3CCC12C)OC(=O)C)OC(=O)C, 60.0, 4.0, 3.0, 1.24559998512268, 0.0, 2.0, 0.0, 4.0, 3.66000008583069, 1.5515193939209, 4.99700021743774, 0.0, 31.0, , 0.0, 101.771202087402 -CCC1(C(=NC(=O)N(C)C1=O)O)c1ccccc1, 32.0, 2.0, 8.0, -0.928300023078918, 0.0, 2.0, 6.0, 2.0, 2.33999991416931, 0.86174088716507, 3.24799990653992, 1.0, 19.0, , 6.0, 39.3282012939453 -Brc1cc(CN(C)C2CCCCC2)c(N)c(Br)c1, 38.0, 3.0, 7.0, -0.335599988698959, 0.0, 0.0, 6.0, 3.0, 2.55999994277954, 0.112627357244492, 4.00400018692017, 1.0, 19.0, , 6.0, 52.6831016540527 -Nc1ccc(cc1)S(=O)(=O)Nc1oc(C)c(C)n1, 31.0, 4.0, 11.0, -0.961499989032745, 0.0, 0.0, 11.0, 3.0, 1.89999997615814, 0.924482226371765, 1.35199999809265, 3.0, 19.0, , 6.0, 28.4477996826172 -OC1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3C)c45, 40.0, 0.0, 8.0, -0.717100024223328, 0.0, 0.0, 6.0, 0.0, 2.89000010490417, 0.514232397079468, 0.796000003814697, 2.0, 25.0, , 6.0, 56.0780982971191 -Cl.ClCCN(=O)(C)CCCl, 22.0, 9.0, 1.0, 0.829299986362457, 0.0, 2.0, 0.0, 4.0, 1.46000003814697, 0.687738478183746, 1.2150000333786, 0.0, 8.0, , 0.0, 36.5657997131348 -CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2CC1C[C@H]1NCCc2cc(OC)c(OC)cc12, 75.0, 2.0, 8.0, -0.506900012493134, 0.0, 2.0, 12.0, 7.0, 3.99000000953674, 0.256947606801987, 4.16099977493286, 1.0, 39.0, , 12.0, 88.61669921875 -COc1cc(C=CC(=Nc2ccccc2C(=O)O)O)ccc1OC, 41.0, 5.0, 22.0, -0.063900001347065, 0.0, 3.0, 12.0, 6.0, 2.77999997138977, 0.0040832101367414, 3.90700006484985, 2.0, 25.0, , 12.0, 40.57080078125 -ClCCN(CCCl)c1ccc(cc1)C[C@H](N)C(=O)O, 37.0, 7.0, 7.0, 0.463800013065338, 0.0, 3.0, 6.0, 8.0, 2.23000001907349, 0.215110436081886, 0.514999985694885, 2.0, 19.0, , 6.0, 52.6076011657715 -O[C@@H]1CCC2(C)[C@@H](C1)C[C@H](O)C1[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)C3(C)CC[C@H]21, 68.0, 7.0, 3.0, 0.106700003147125, 1.0, 5.0, 0.0, 4.0, 3.66000008583069, 0.0113848904147744, 6.17799997329712, 3.0, 31.0, , 0.0, 104.151496887207 -CC[C@H](C)C(=O)OC1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12, 66.0, 11.0, 4.0, -1.89590001106262, 1.0, 7.0, 0.0, 11.0, 3.22000002861023, 3.59443688392639, 2.27500009536743, 4.0, 31.0, , 0.0, 105.024696350098 -OCCCN=C(O)C(O)C(C)(C)CO, 33.0, 14.0, 3.0, -1.18280005455017, 0.0, 4.0, 0.0, 6.0, 1.89999997615814, 1.39901578426361, -0.815999984741211, 4.0, 13.0, , 0.0, 49.9790992736816 -CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C, 71.0, 7.0, 8.0, -0.349799990653992, 0.0, 2.0, 5.0, 7.0, 3.66000008583069, 0.122360043227673, 2.91199994087219, 1.0, 42.0, , 5.0, 115.792999267578 -Oc1ccc(cc1)[C@@H](N)C(=N[C@@H]1C(=O)N2C1SC(C)(C)C2C(=O)O)O, 44.0, 5.0, 7.0, -1.32079994678497, 0.0, 2.0, 6.0, 4.0, 2.23000001907349, 1.74451267719269, -2.14100003242493, 4.0, 27.0, , 6.0, 64.6313018798828 -OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1, 53.0, 3.0, 13.0, 0.718999981880188, 0.0, 3.0, 12.0, 6.0, 3.10999989509583, 0.516960978507996, 3.39100003242493, 1.0, 30.0, , 12.0, 65.2769012451172 -N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O, 35.0, 6.0, 14.0, 2.56150007247925, 0.0, 3.0, 12.0, 5.0, 2.23000001907349, 6.56128215789795, 2.21300005912781, 3.0, 24.0, , 12.0, 65.6519012451172 -NC[C@H](O)c1ccc(O)c(O)c1, 23.0, 4.0, 8.0, -2.16960000991821, 0.0, 2.0, 6.0, 2.0, 1.89999997615814, 4.70716428756714, -0.46000000834465, 4.0, 12.0, , 6.0, 20.0259990692139 -BrCCC(=O)N1CCN(CC1)C(=O)CCBr, 32.0, 5.0, 3.0, 0.647199988365173, 0.0, 3.0, 0.0, 6.0, 1.89999997615814, 0.418867826461792, 1.14999997615814, 0.0, 16.0, , 0.0, 69.4527969360352 -CC(=O)O[C@H]1C(=O)C2(C)[C@@H](O)C[C@H]3OCC3(OC(=O)C)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C(O)c3ccccc3)c3ccccc3)C(=C1C2(C)C)C, 113.0, 9.0, 9.0, -1.62320005893707, 3.0, 3.0, 18.0, 14.0, 4.98000001907349, 2.63477826118469, 6.63600015640259, 4.0, 68.0, , 18.0, 138.074905395508 -CC(C)c1cccc(C(C)C)c1O, 31.0, 3.0, 7.0, 0.685500025749207, 0.0, 3.0, 6.0, 2.0, 2.67000007629395, 0.469910264015198, 4.42199993133545, 1.0, 13.0, , 6.0, 31.1002006530762 -Oc1ccc(cc1)c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1, 61.0, 3.0, 26.0, -1.55229997634888, 1.0, 2.0, 22.0, 7.0, 3.88000011444092, 2.40963530540466, 5.0770001411438, 2.0, 38.0, , 21.0, 50.3694000244141 -[Na+].[O-]C(=Nc1cc(N=C(C)O)c(I)c(C(=O)O)c1I)C, 29.0, 4.0, 15.0, , 0.0, 0.0, 6.0, 3.0, 1.67999994754791, , 2.96700000762939, 2.0, 19.0, , 6.0, -COc1ccc2c(c1)[nH]c1[C@H]3CC4C(CC(OC(=O)c5cc(OC)c(OC)c(OC)c5)[C@H](OC)[C@H]4C(=O)OC)CN3CCc21, 83.0, 4.0, 12.0, -0.443800002336502, 0.0, 0.0, 16.0, 10.0, 3.88000011444092, 0.196958437561989, 2.89499998092651, 1.0, 49.0, , 12.0, 99.9578018188477 -OCc1cccnc1, 15.0, 2.0, 6.0, -0.44870001077652, 0.0, 0.0, 6.0, 1.0, 1.89999997615814, 0.201331689953804, 0.379999995231628, 1.0, 8.0, , 6.0, 7.27680015563965 -NCc1ccccc1CC(=NC1C(=O)N2C(=C(CS[C@H]12)CSc1nnnn1CC(=O)O)C(=O)O)O, 56.0, 4.0, 8.0, -1.08319997787476, 1.0, 2.0, 11.0, 10.0, 2.00999999046326, 1.17332220077515, -2.16499996185303, 4.0, 38.0, , 11.0, 91.2378997802734 -CCOC(=O)C1=CC2(CC)CCCN3CCc4c5ccccc5n1c4[C@H]23, 52.0, 5.0, 14.0, 0.24889999628067, 1.0, 2.0, 10.0, 4.0, 3.44000005722046, 0.0619512088596821, 5.11600017547607, 0.0, 30.0, , 9.0, 69.7465972900391 -OC(=N)c1ccccc1O, 17.0, 3.0, 10.0, -0.541899979114532, 0.0, 0.0, 6.0, 1.0, 1.89999997615814, 0.293655604124069, 2.1159999370575, 3.0, 10.0, , 6.0, 11.0410003662109 -N[C@@H]1CC1c1ccccc1, 21.0, 0.0, 6.0, -0.850799977779388, 0.0, 0.0, 6.0, 1.0, 2.33999991416931, 0.723860621452332, 3.18099999427795, 1.0, 11.0, , 6.0, 14.8746004104614 -Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=C)CC[C@@]35O)CC1CC1, 50.0, 0.0, 8.0, -0.44080001115799, 0.0, 0.0, 6.0, 2.0, 3.32999992370605, 0.194304645061493, 1.55400002002716, 2.0, 30.0, , 6.0, 70.0578994750977 -Clc1ccc(cc1)C(=O)CN(C)CCCN1c2ccccc2CCc2ccccc12, 57.0, 8.0, 13.0, 0.267399996519089, 1.0, 3.0, 18.0, 7.0, 3.88000011444092, 0.071502760052681, 7.09999990463257, 0.0, 33.0, , 18.0, 49.0830993652344 -CC(=Nc1c(I)cc(I)c(C(=O)O)c1I)O, 22.0, 4.0, 12.0, 3.9488000869751, 0.0, 2.0, 6.0, 2.0, 1.67999994754791, 15.5930213928223, 3.76799988746643, 2.0, 16.0, , 6.0, 62.9586982727051 -CCCC1O[C@@H]2CC3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)C2(O1)C(=O)CO, 65.0, 4.0, 6.0, -1.40409994125366, 0.0, 3.0, 0.0, 4.0, 3.54999995231628, 1.97149682044983, 1.91400003433228, 2.0, 35.0, , 0.0, 111.714698791504 -OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C, 57.0, 4.0, 6.0, -0.80620002746582, 0.0, 2.0, 0.0, 2.0, 3.22000002861023, 0.649958431720734, 1.03600001335144, 3.0, 31.0, , 0.0, 101.097702026367 -Fc1ccc(cc1)C1CCNC[C@H]1OCc1ccc2OCOc2c1, 44.0, 2.0, 8.0, -1.00720000267029, 0.0, 0.0, 12.0, 4.0, 3.0, 1.01445186138153, 3.59899997711182, 1.0, 27.0, , 12.0, 36.5125999450684 -CCc1sc2N(C)C(=O)CN=C(c2c1)c1ccccc1Cl, 36.0, 2.0, 16.0, 0.258300006389618, 0.0, 2.0, 11.0, 2.0, 2.67000007629395, 0.0667188912630081, 3.22300004959106, 0.0, 23.0, , 11.0, 46.5227012634277 -Clc1ccccc1CC(C)(C)N, 26.0, 5.0, 6.0, 0.909699976444244, 0.0, 3.0, 6.0, 2.0, 2.33999991416931, 0.827554106712341, 3.25099992752075, 1.0, 12.0, , 6.0, 28.3603000640869 -CN(Cc1ccccc1)C(C)Cc1ccccc1, 39.0, 6.0, 6.0, 0.190400004386902, 1.0, 3.0, 12.0, 5.0, 3.22000002861023, 0.0362521596252918, 7.11899995803833, 0.0, 19.0, , 12.0, 27.468900680542 -Clc1ccc(cc1)N1C(=N)NC(=N)NC1(C)C, 31.0, 0.0, 13.0, 0.439200013875961, 0.0, 0.0, 6.0, 1.0, 2.00999999046326, 0.192896634340286, 4.7519998550415, 4.0, 18.0, , 6.0, 39.6129989624023 -Oc1cc(O)cc(c1)C(O)CNCCCn1cnc2n(C)c(=O)n(C)c(=O)c12, 51.0, 7.0, 8.0, -2.6382999420166, 0.0, 3.0, 11.0, 7.0, 2.33999991416931, 6.96062707901001, -0.976000010967255, 5.0, 30.0, , 6.0, 60.6153984069824 -Oc1cc2O[C@H](c3ccc(O)c(O)c3)C(O)Cc2c(O)c1, 35.0, 0.0, 9.0, -2.49399995803833, 0.0, 0.0, 12.0, 1.0, 2.45000004768372, 6.22003602981567, 0.40599998831749, 5.0, 23.0, , 12.0, 26.1033000946045 -O=C1OCC(=C1c1ccccc1)c1ccc(cc1)S(=O)(=O)C, 36.0, 3.0, 20.0, -0.325800001621246, 0.0, 0.0, 12.0, 3.0, 2.77999997138977, 0.106145642697811, 4.76700019836426, 0.0, 24.0, , 12.0, 33.2206001281738 -CCC(=O)c1ccc(O)cc1, 21.0, 4.0, 9.0, -0.638000011444092, 0.0, 3.0, 6.0, 2.0, 2.23000001907349, 0.407043993473053, 1.58800005912781, 1.0, 11.0, , 6.0, 18.3584995269775 -CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O, 58.0, 2.0, 6.0, -1.31729996204376, 1.0, 2.0, 12.0, 6.0, 3.66000008583069, 1.73527932167053, 6.24599981307983, 0.0, 31.0, , 12.0, 58.557201385498 -OC(=O)C(C)c1ccc(s1)C(=O)c1ccccc1, 30.0, 5.0, 13.0, 0.3817999958992, 0.0, 3.0, 11.0, 4.0, 2.55999994277954, 0.145771235227585, 3.88899993896484, 1.0, 19.0, , 11.0, 29.7129001617432 -CCCCC(=O)O[C@@]1([C@@H](C)CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]12C)C(=O)CO, 71.0, 7.0, 6.0, -1.06470000743866, 0.0, 5.0, 0.0, 7.0, 3.66000008583069, 1.1335860490799, 2.83999991416931, 2.0, 37.0, , 0.0, 121.293502807617 -CCC[N+]12[C@H]3CC45[C@H](O)C3[C@@H](C[C@H]2[C@@H]5N(C)c2ccccc42)[C@H](CC)[C@H]1O, 60.0, 3.0, 7.0, -3.75029993057251, 0.0, 3.0, 6.0, 3.0, 3.54999995231628, 14.0647497177124, 3.20000004768372, 2.0, 32.0, , 6.0, 73.1718978881836 -O=C1OCC(=C1)[C@H]1CCC2(O)C3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1, 118.0, 0.0, 5.0, -3.10509991645813, 1.0, 0.0, 0.0, 7.0, 4.53999996185303, 9.64164638519287, 3.41499996185303, 5.0, 61.0, , 0.0, 183.366897583008 -N=c1scc([nH]1)C(=NOC(C)(C)C(=O)[O-])C(=NC1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[n+]1ccccc1)O, 62.0, 12.0, 8.0, -2.08209991455078, 0.0, 3.0, 6.0, 9.0, 2.23000001907349, 4.33514022827148, 0.726000010967255, 4.0, 40.0, , 0.0, 106.741500854492 -O=C1CCC2(C)C(=C1)CCC1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H]1O[C@](C)(OC21C(=O)C)c1ccccc1, 69.0, 2.0, 6.0, 0.234099999070168, 1.0, 0.0, 6.0, 2.0, 4.21000003814697, 0.0548028089106083, 6.33199977874756, 0.0, 38.0, , 6.0, 100.972801208496 -CCOC(=O)C1=C(C)NC(=C(C(=O)OC)C1c1cccc(Cl)c1Cl)C, 44.0, 5.0, 11.0, 1.93680000305176, 0.0, 2.0, 6.0, 6.0, 2.67000007629395, 3.75119423866272, 4.42700004577637, 1.0, 26.0, , 6.0, 74.7667007446289 -Cc1ncsc1CCCl, 17.0, 3.0, 5.0, 1.49800002574921, 0.0, 2.0, 5.0, 2.0, 1.78999996185303, 2.24400401115417, 2.03200006484985, 1.0, 9.0, , 5.0, 26.7653999328613 -C1CCN2CC3CC(CN4CCCC[C@@H]34)[C@H]2C1, 43.0, 0.0, 0.0, -2.30579996109009, 0.0, 0.0, 0.0, 0.0, 2.89000010490417, 5.31671380996704, 2.11999988555908, 0.0, 20.0, , 0.0, 59.3811988830566 -COc1c(OC)ccc2CC3N(CCc4cc5OCOc5cc34)Cc12, 46.0, 2.0, 8.0, -0.102300003170967, 0.0, 0.0, 12.0, 2.0, 3.10999989509583, 0.0104652903974056, 2.47499990463257, 0.0, 29.0, , 12.0, 47.1412010192871 -CN1CCN(CCC=C2c3ccccc3Sc3ccc(cc23)S(=O)(=O)N(C)C)CC1, 59.0, 6.0, 18.0, 0.0296000000089407, 0.0, 3.0, 12.0, 5.0, 3.22000002861023, 0.000876159989275038, 3.21600008010864, 0.0, 33.0, , 12.0, 77.3923034667969 -COC(=O)C1=C(C)NC(=C(C(=O)OCC(C)C)C1c1ccccc1N(=O)=O)C, 52.0, 7.0, 11.0, 0.633400022983551, 0.0, 3.0, 6.0, 8.0, 2.77999997138977, 0.401195555925369, 4.98799991607666, 1.0, 29.0, , 6.0, 75.4107971191406 -NC(Cc1ccccc1)C(=O)O, 23.0, 6.0, 6.0, -1.08440005779266, 0.0, 3.0, 6.0, 3.0, 2.11999988555908, 1.17592334747314, 0.441000014543533, 2.0, 12.0, , 6.0, 19.6296005249023 -[Na+].[Na+].[Na+].O=c1c(/N=N/c2ccc(cc2)S(=O)(=O)[O-])c([nH]n1c1ccc(cc1)S(=O)(=O)[O-])C(=O)[O-], 45.0, 3.0, 14.0, , 1.0, 0.0, 12.0, 6.0, 1.24000000953674, , 0.305999994277954, 1.0, 33.0, , 12.0, -OC[C@H]1O[C@@H](OC2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)C1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)C1N, 87.0, 2.0, 0.0, -9.01949977874756, 2.0, 0.0, 0.0, 9.0, 1.89999997615814, 81.3513793945312, -6.84700012207031, 13.0, 45.0, , 0.0, 132.289001464844 -OCC1O[C@](O)(CO)[C@@H](O)[C@@H]1O, 24.0, 2.0, 0.0, -2.56360006332397, 0.0, 0.0, 0.0, 2.0, 1.46000003814697, 6.57204484939575, -1.74000000953674, 5.0, 12.0, , 0.0, 36.3608016967773 -CN1CCC(C1)CN1c2ccccc2Sc2ccccc12, 41.0, 0.0, 13.0, 0.159999996423721, 0.0, 0.0, 12.0, 2.0, 3.10999989509583, 0.0255999993532896, 4.38299989700317, 0.0, 24.0, , 12.0, 39.1371994018555 -OC(=O)C[C@H](N)C(=O)O, 16.0, 9.0, 3.0, -1.35179996490479, 0.0, 4.0, 0.0, 3.0, 1.35000002384186, 1.82736325263977, -3.70700001716614, 3.0, 8.0, , 0.0, 26.5326995849609 -Cc1ccc(cc1)C(=O)C(C)CN1CCCCC1, 41.0, 5.0, 8.0, -0.14300000667572, 0.0, 3.0, 6.0, 4.0, 3.0, 0.020448999479413, 4.0939998626709, 0.0, 19.0, , 6.0, 45.9715995788574 -CC[C@]1(O)CC[C@H]2C3CCC4=CCCC[C@@H]4[C@H]3CC[C@]12C, 53.0, 2.0, 2.0, 0.252099990844727, 1.0, 2.0, 0.0, 1.0, 3.54999995231628, 0.0635544136166573, 6.09000015258789, 1.0, 24.0, , 0.0, 83.0036010742188 -Fc1cc2c(cc1N1CCNCC1)n(cc(C(=O)O)c2=O)C1CC1, 44.0, 2.0, 10.0, -1.13100004196167, 0.0, 0.0, 6.0, 3.0, 2.55999994277954, 1.27916097640991, 0.612999975681305, 2.0, 27.0, , 6.0, 58.9375 -O=CCC1CC(C)[C@H](/C=C\C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@H]1OC1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O)O[C@@H]1CC[C@H](N(C)C)[C@@H](C)O1, 133.0, 3.0, 4.0, -2.2778000831604, 2.0, 2.0, 0.0, 11.0, 4.42999982833862, 5.18837261199951, 1.92900002002716, 4.0, 62.0, , 0.0, 212.918395996094 -O=CCC1CC(C)[C@H](/C=C\C=C/C[C@@H](C)OC(=O)C[C@@H](OC(=O)C)[C@H](OC)[C@H]1OC1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O)O[C@@H]1CC[C@H](N(C)C)[C@@H](C)O1, 138.0, 4.0, 4.0, -1.89869999885559, 2.0, 2.0, 0.0, 13.0, 4.53999996185303, 3.60506176948547, 2.66899991035461, 3.0, 65.0, , 0.0, 222.069900512695 -C1CCN(CC1)C1(CCCCC1)c1ccccc1, 43.0, 0.0, 6.0, -1.46529996395111, 1.0, 0.0, 6.0, 2.0, 3.22000002861023, 2.14710402488708, 5.65700006484985, 0.0, 20.0, , 6.0, 40.9986000061035 -OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F, 29.0, 3.0, 16.0, 0.437900006771088, 0.0, 0.0, 12.0, 4.0, 2.11999988555908, 0.191756412386894, 4.37200021743774, 2.0, 21.0, , 12.0, 16.9538993835449 -COC(=O)C1=CCCN(C)C1, 24.0, 4.0, 5.0, 0.134100005030632, 0.0, 0.0, 0.0, 2.0, 2.00999999046326, 0.0179828107357025, 0.172000005841255, 0.0, 11.0, , 0.0, 42.0176010131836 -CC(C)Cc1ccc(cc1)C(C)C(=O)O, 33.0, 5.0, 6.0, 0.949100017547607, 1.0, 3.0, 6.0, 4.0, 2.67000007629395, 0.900790810585022, 5.34200000762939, 1.0, 15.0, , 6.0, 35.5957984924316 -CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2C3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C, 59.0, 7.0, 4.0, -0.633599996566772, 0.0, 2.0, 0.0, 4.0, 3.32999992370605, 0.401448965072632, 0.45100000500679, 1.0, 32.0, , 0.0, 104.634201049805 -CCCCC[C@H](O)/C=C/C1C(O)CC(=O)[C@@H]1CCCCCCC(=O)O, 59.0, 9.0, 3.0, -3.43549990653992, 1.0, 8.0, 0.0, 13.0, 3.10999989509583, 11.8026599884033, 3.30599999427795, 3.0, 25.0, , 0.0, 83.9749984741211 -N=c1ccc(N=Nc2ccccc2)c(N)[nH]1, 31.0, 2.0, 8.0, -1.50999999046326, 0.0, 0.0, 6.0, 2.0, 2.11999988555908, 2.28010010719299, 3.03500008583069, 3.0, 17.0, , 6.0, 26.8635005950928 -CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\CCCC(=O)O)/CC12, 57.0, 9.0, 3.0, -2.91300010681152, 0.0, 8.0, 0.0, 10.0, 3.10999989509583, 8.48556900024414, 2.9760000705719, 3.0, 26.0, , 0.0, 86.9664993286133 -CN(C)CC(C)CN1c2ccccc2Sc2ccccc12, 43.0, 7.0, 13.0, 0.978200018405914, 0.0, 3.0, 12.0, 4.0, 3.10999989509583, 0.956875264644623, 4.65799999237061, 0.0, 23.0, , 12.0, 42.9426002502441 -COc1cc(N)c(Cl)cc1C(=NC1CCN(CC1)Cc1ccccc1)O, 50.0, 3.0, 11.0, -0.829500019550323, 0.0, 0.0, 12.0, 5.0, 3.0, 0.688070237636566, 4.23299980163574, 2.0, 28.0, , 12.0, 51.7921981811523 -COc1ccc(cc1OC)Cc1nccc2cc(OC)c(OC)cc12, 46.0, 2.0, 12.0, 0.114000000059605, 0.0, 0.0, 17.0, 6.0, 3.10999989509583, 0.0129960002377629, 3.36299991607666, 0.0, 27.0, , 16.0, 34.0177993774414 -OC(=NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)COc1ccccc1, 42.0, 5.0, 7.0, -0.309399992227554, 0.0, 2.0, 6.0, 5.0, 2.33999991416931, 0.0957283601164818, 1.7389999628067, 2.0, 26.0, , 6.0, 60.7028999328613 -CCO, 9.0, 3.0, 0.0, -0.107600003480911, 0.0, 2.0, 0.0, 0.0, 1.57000005245209, 0.0115777598693967, -0.0759999975562096, 1.0, 2.0, , 0.0, 12.555100440979 -ClC(Cl)C1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N, 28.0, 3.0, 15.0, -0.217299997806549, 0.0, 0.0, 6.0, 2.0, 1.01999998092651, 0.0472192913293839, -0.0430000014603138, 3.0, 21.0, , 6.0, 49.7582015991211 -OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1, 67.0, 15.0, 7.0, -3.61339998245239, 2.0, 6.0, 12.0, 16.0, 3.66000008583069, 13.0566596984863, 5.94099998474121, 4.0, 31.0, , 12.0, 61.9067993164062 -BrC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CBr, 24.0 24.0, 12.0 12.0, 0.0 0.0, -0.241999998688698 -0.241999998688698, 0.0 0.0, 6.0 6.0, 0.0 0.0, 5.0 5.0, 1.46000003814697 1.46000003814697, 0.0585639998316765 0.0585639998316765, -0.272000014781952 -0.272000014781952, 4.0 4.0, 11.0 11.0, , 0.0 0.0, 50.472599029541 50.472599029541 -Cn1ccnc1S, 13.0, 0.0, 0.0, 0.626500010490417, 0.0, 0.0, 5.0, 0.0, 1.57000005245209, 0.392502248287201, 0.552999973297119, 1.0, 7.0, , 0.0, 17.2863006591797 -COc1c(OC)ncnc1NS(=O)(=O)c1ccc(N)cc1, 35.0, 4.0, 19.0, -1.78999996185303, 0.0, 0.0, 12.0, 5.0, 1.78999996185303, 3.20409989356995, 0.35699999332428, 2.0, 22.0, , 12.0, 29.9953002929688 -CN1[C@@H]2CC[C@@H]1CC(C2)OC(c1ccccc1)c1ccccc1, 48.0, 2.0, 6.0, -1.39219999313354, 1.0, 0.0, 12.0, 4.0, 3.54999995231628, 1.93822085857391, 6.84899997711182, 0.0, 26.0, , 12.0, 35.4518013000488 -O=C(O[C@H]1[C@H](OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1, 90.0, 3.0, 9.0, -0.848999977111816, 2.0, 0.0, 36.0, 18.0, 4.09999990463257, 0.720800995826721, 4.71000003814697, 0.0, 66.0, , 36.0, 58.1375999450684 -Clc1ccc(cc1)C(C)(O)C(C)(C)O, 29.0, 7.0, 6.0, 0.572399973869324, 0.0, 4.0, 6.0, 2.0, 2.33999991416931, 0.327641755342484, 2.49399995803833, 2.0, 14.0, , 6.0, 32.5483016967773 -CCOC(=O)CCC(=O)OC1[C@@H](O[C@H](C)C[C@@H]1N(C)C)O[C@@H]1[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@](C)(OC)C2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]1(C)O, 135.0, 10.0, 3.0, -1.76170003414154, 2.0, 4.0, 0.0, 14.0, 4.32000017166138, 3.10358691215515, 1.99500000476837, 4.0, 62.0, , 0.0, 210.588500976562 -CCOc1ccc(cc1)N=C(C)O, 26.0, 4.0, 10.0, 0.126900002360344, 0.0, 2.0, 6.0, 3.0, 2.23000001907349, 0.0161036103963852, 2.60800004005432, 1.0, 13.0, , 6.0, 25.5104007720947 -CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O, 38.0, 10.0, 13.0, -1.62650001049042, 0.0, 3.0, 6.0, 7.0, 2.23000001907349, 2.64550232887268, 2.30800008773804, 1.0, 19.0, , 6.0, 45.4058990478516 -O=C1CN=C(c2ccccc2)c2cc(ccc2N1C)N(=O)=O, 35.0, 2.0, 20.0, -0.886500000953674, 0.0, 0.0, 12.0, 2.0, 2.55999994277954, 0.785882234573364, 3.64299988746643, 0.0, 24.0, , 12.0, 27.1891002655029 -O=S(Cc1nccc(OCC(F)(F)F)c1C)c1nc2ccccc2[nH]1, 38.0, 6.0, 8.0, 1.08800005912781, 0.0, 2.0, 16.0, 6.0, 2.23000001907349, 1.18374395370483, 2.85500001907349, 2.0, 27.0, , 12.0, 32.1454010009766 -OCCC1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(=O)C)CC1, 59.0, 3.0, 15.0, -1.49730002880096, 0.0, 3.0, 12.0, 7.0, 3.54999995231628, 2.24190735816956, 4.25, 1.0, 32.0, , 12.0, 64.934700012207 -[Na+].[O-]C(=N)N/N=C/1\C=C2CC(N(C)C2=CC1=O)S(=O)(=O)O, 32.0, 5.0, 13.0, , 0.0, 0.0, 0.0, 3.0, 1.35000002384186, , 0.40599998831749, 3.0, 21.0, , 0.0, -OCC1O[C@@H](Oc2cccc3c2C(=O)c2c(O)cc(cc2[C@@H]3[C@@H]2c3cccc(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C(=O)c3c(O)cc(cc23)C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O, 100.0, 2.0, 19.0, -6.3452000617981, 2.0, 0.0, 24.0, 9.0, 3.88000011444092, 40.2615623474121, 0.662000000476837, 12.0, 69.0, , 24.0, 107.664199829102 -[Na+].[Na+].[Na+].[Na+].Cc1cc(ccc1/N=N/c1ccc2c(c1[O-])c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)O)c1ccc(/N=N/c2ccc3c(c2[O-])c(N)c(cc3S(=O)(=O)[O-])S(=O)(=O)O)c(C)c1, 86.0, 3.0, 56.0, , 1.0, 0.0, 34.0, 9.0, 2.11999988555908, , 4.69799995422363, 4.0, 63.0, , 32.0, -CCOC(=O)CCCCCCCCC(C)c1cccc(I)c1, 51.0, 15.0, 6.0, 0.377499997615814, 2.0, 11.0, 6.0, 12.0, 3.22000002861023, 0.142506256699562, 8.46300029754639, 0.0, 22.0, , 6.0, 65.2342987060547 -CCOc1ccc(cc1OCC)Cc1nccc2cc(OCC)c(OCC)cc12, 58.0, 3.0, 12.0, 1.11559998989105, 1.0, 2.0, 17.0, 10.0, 3.54999995231628, 1.24456334114075, 5.05499982833862, 0.0, 31.0, , 16.0, 51.193000793457 -CCC(OC(=O)C)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1, 57.0 57.0, 14.0 14.0, 6.0 6.0, -0.456999987363815 -0.456999987363815, 1.0 1.0, 7.0 7.0, 12.0 12.0, 9.0 9.0, 3.66000008583069 3.66000008583069, 0.208848997950554 0.208848997950554, 8.5939998626709 8.5939998626709, 0.0 0.0, 27.0 27.0, , 12.0 12.0, 54.9981994628906 54.9981994628906 -CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O, 59.0, 9.0, 9.0, -2.0006000995636, 1.0, 4.0, 12.0, 10.0, 3.32999992370605, 4.00240039825439, 6.27600002288818, 2.0, 33.0, , 12.0, 61.0046005249023 -N#Cc1cc(c2ccncc2)c(C)nc1O, 25.0, 2.0, 15.0, 0.0138999996706843, 0.0, 0.0, 12.0, 1.0, 2.33999991416931, 0.000193209998542443, 1.35000002384186, 1.0, 17.0, , 12.0, 14.4956998825073 -COc1cccc(c1)C(=O)CCN[C@@H](C)[C@H](O)c1ccccc1, 46.0, 9.0, 9.0, -1.19939994812012, 0.0, 3.0, 12.0, 8.0, 3.10999989509583, 1.43856036663055, 3.99399995803833, 2.0, 24.0, , 12.0, 40.4822998046875 -Oc1ccc(cc1)C(O)C(C)NC(C)COc1ccccc1, 45.0, 9.0, 7.0, -1.5320999622345, 0.0, 3.0, 12.0, 7.0, 3.0, 2.34733033180237, 3.73699998855591, 3.0, 23.0, , 12.0, 36.7515983581543 -OC(CNC(C)C)COc1cccc2[nH]ccc12, 37.0, 9.0, 8.0, -1.00979995727539, 0.0, 3.0, 10.0, 6.0, 2.55999994277954, 1.01969599723816, 1.73199999332428, 3.0, 19.0, , 6.0, 35.5013008117676 -CN=C(O)c1c(I)c(N=C(O)CCCCC(=Nc2c(I)c(C(=O)O)c(I)c(C(=NC)O)c2I)O)c(I)c(C(=O)O)c1I, 62.0, 10.0, 15.0, 6.74020004272461, 4.0, 6.0, 12.0, 11.0, 2.11999988555908, 45.4302978515625, 6.92399978637695, 6.0, 43.0, , 12.0, 157.776000976562 -CN1CCC2=C(C1)C(c1ccccc1)c1ccccc21, 39.0, 0.0, 8.0, 0.536899983882904, 1.0, 0.0, 12.0, 1.0, 3.44000005722046, 0.288261622190475, 6.41200017929077, 0.0, 23.0, , 12.0, 33.9967994689941 -Cn1c(=O)n(C)c2ncn(CC3OCCO3)c2c1=O, 33.0, 0.0, 6.0, -0.674600005149841, 0.0, 0.0, 5.0, 2.0, 1.78999996185303, 0.455085158348083, -1.04100000858307, 1.0, 21.0, , 0.0, 49.7277984619141 -O=S(CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O)c1ccccc1, 49.0, 4.0, 18.0, -2.21189999580383, 0.0, 2.0, 18.0, 6.0, 3.32999992370605, 4.89250183105469, 4.96199989318848, 0.0, 32.0, , 18.0, 35.2935981750488 -OC(=O)C(C)O, 12.0, 6.0, 3.0, -0.805899977684021, 0.0, 3.0, 0.0, 1.0, 1.46000003814697, 0.649474799633026, -0.591000020503998, 2.0, 5.0, , 0.0, 19.0053997039795 -NCC1=CCC(N)C(O1)OC1[C@@H](N)C[C@@H](N)C(OC2OC[C@](C)(O)[C@H](NC)[C@H]2O)[C@H]1O, 68.0, 2.0, 3.0, -5.28739976882935, 2.0, 0.0, 0.0, 6.0, 2.23000001907349, 27.9565982818604, -3.62800002098083, 8.0, 33.0, , 0.0, 108.063102722168 -OCC(=O)[C@@]1(O)CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3(F)[C@@H](O)C[C@]12C, 56.0, 4.0, 4.0, -0.892499983310699, 0.0, 2.0, 0.0, 2.0, 3.10999989509583, 0.796556234359741, 0.372999995946884, 3.0, 30.0, , 0.0, 95.9692993164062 -O=C1C=C(C)C(=O)c2ccccc12, 21.0, 0.0, 12.0, 0.279900014400482, 0.0, 0.0, 6.0, 0.0, 2.45000004768372, 0.0783440098166466, 2.14100003242493, 0.0, 14.0, , 6.0, 25.2175006866455 -[Na+].[Na+].Brc1c(Br)c(Br)c2c(C(=O)OC2(c2ccc([O-])c(c2)S(=O)(=O)O)c2ccc([O-])c(c2)S(=O)(=O)O)c1Br, 46.0, 3.0, 11.0, , 1.0, 0.0, 18.0, 4.0, 1.67999994754791, , 5.23600006103516, 2.0, 39.0, , 18.0, -O=C1CCC2(C)C(=C1)C=CC1[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)CC[C@@H]21, 51.0, 2.0, 6.0, 1.33879995346069, 0.0, 0.0, 0.0, 1.0, 3.54999995231628, 1.79238545894623, 4.70800018310547, 0.0, 26.0, , 0.0, 93.6792984008789 -CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12, 48.0, 8.0, 15.0, 1.29019999504089, 0.0, 2.0, 12.0, 6.0, 3.22000002861023, 1.66461598873138, 4.21600008010864, 1.0, 26.0, , 12.0, 54.2449989318848 -CN(C)CCN(Cc1ccccc1)c1ccccn1, 40.0, 7.0, 7.0, 0.265799999237061, 0.0, 2.0, 12.0, 6.0, 2.89000010490417, 0.0706496387720108, 4.26000022888184, 0.0, 20.0, , 12.0, 31.326000213623 -O=C1N=C(O)C(Cc2ccc(cc2)OCC2(C)CCc3c(O2)c(C)c(C)c(O)c3C)S1, 58.0, 2.0, 8.0, 1.8047000169754, 0.0, 0.0, 12.0, 5.0, 3.32999992370605, 3.2569420337677, 4.17399978637695, 2.0, 34.0, , 12.0, 73.5746994018555 -Cl.[O-]C(=N)OC(C)C[N+](C)(C)C, 29.0, 11.0, 4.0, -1.33309996128082, 0.0, 3.0, 0.0, 4.0, 1.67999994754791, 1.77715563774109, 1.13100004196167, 1.0, 10.0, , 0.0, 38.6487998962402 -CCOC(=O)C1(CCCN(C)CC1)c1ccccc1, 42.0, 5.0, 6.0, 0.0604999996721745, 0.0, 2.0, 6.0, 4.0, 2.89000010490417, 0.00366024998947978, 4.18900012969971, 0.0, 20.0, , 6.0, 49.1506004333496 -Clc1ccc2c(c1)C(=NCc1nncn21)c1ccccc1, 32.0, 0.0, 19.0, 0.439300000667572, 0.0, 0.0, 17.0, 1.0, 2.67000007629395, 0.192984491586685, 4.91200017929077, 0.0, 24.0, , 17.0, 19.6420993804932 -CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)c1ccccc1C(=O)O)c1nc2ccccc2n1C, 69.0, 3.0, 18.0, 0.0177999995648861, 1.0, 3.0, 32.0, 7.0, 4.42999982833862, 0.00031684001442045, 9.76500034332275, 1.0, 44.0, , 30.0, 40.6482009887695 -CN[C@@H](C)[C@@H](O)c1ccccc1, 27.0 27.0, 6.0 6.0, 6.0 6.0, -0.827899992465973 -0.827899992465973, 0.0 0.0, 3.0 3.0, 6.0 6.0, 3.0 3.0, 2.33999991416931 2.33999991416931, 0.685418426990509 0.685418426990509, 2.51999998092651 2.51999998092651, 2.0 2.0, 12.0 12.0, , 6.0 6.0, 24.2558002471924 24.2558002471924 -Cl.Clc1ccc2Sc3ccccc3N(CCCN3CCC4(CC3)SCC(=N4)O)c2c1, 55.0, 3.0, 13.0, 0.870899975299835, 1.0, 3.0, 12.0, 4.0, 3.0, 0.758466839790344, 5.05800008773804, 1.0, 33.0, , 12.0, 69.9212036132812 -OC(CNC(C)C)COc1ccc(cc1)CC(=N)O, 41.0, 9.0, 7.0, -1.05659997463226, 0.0, 3.0, 6.0, 8.0, 2.45000004768372, 1.11640357971191, 1.81200003623962, 4.0, 19.0, , 6.0, 48.5269012451172 -OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O, 50.0, 27.0, 3.0, -2.12199997901917, 2.0, 2.0, 0.0, 16.0, 1.57000005245209, 4.50288391113281, -3.32100009918213, 5.0, 26.0, , 0.0, 86.4493026733398 -CN(C)C1C(=C(C(=N)O)C(=O)C2(O)[C@H]1C[C@H]1C(=C2O)C(=O)c2c(O)ccc(Cl)c2[C@@]1(C)O)O, 56.0, 3.0, 12.0, -2.06850004196167, 1.0, 0.0, 6.0, 2.0, 2.67000007629395, 4.2786922454834, 0.930999994277954, 7.0, 36.0, , 6.0, 93.1547012329102 -COC1=CC(=O)C[C@@H](C)C21Oc1c(Cl)c(OC)cc(OC)c1C2=O, 41.0, 2.0, 11.0, -0.295199990272522, 0.0, 0.0, 6.0, 3.0, 2.55999994277954, 0.0871430411934853, 0.91100001335144, 0.0, 26.0, , 6.0, 64.8328018188477 -CON=C(C(=O)NC1C(=O)N2C(=C(CS[C@H]12)CSc1nc(=O)c(=O)[nH]n1C)C(=O)O)c1csc(=N)[nH]1, 58.0, 7.0, 8.0, -0.610700011253357, 2.0, 2.0, 0.0, 9.0, 1.46000003814697, 0.372954487800598, -0.0219999998807907, 6.0, 39.0, , 0.0, 127.352897644043 -OCc1cc2CCC(CNC(C)C)Nc2cc1N(=O)=O, 41.0, 5.0, 10.0, -1.54830002784729, 0.0, 0.0, 6.0, 5.0, 2.33999991416931, 2.3972327709198, 1.75199997425079, 3.0, 21.0, , 6.0, 47.8450012207031 -ClCCN(Cc1ccccc1)C(C)COc1ccccc1, 43.0, 9.0, 7.0, 0.650699973106384, 1.0, 3.0, 12.0, 8.0, 3.10999989509583, 0.423410475254059, 6.54899978637695, 0.0, 22.0, , 12.0, 38.2780990600586 -CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc23)CC1, 50.0, 5.0, 14.0, 1.74880003929138, 0.0, 2.0, 12.0, 3.0, 3.32999992370605, 3.05830144882202, 4.26300001144409, 0.0, 30.0, , 12.0, 60.3361015319824 -Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)n1c(S)nc2ccccc12, 52.0, 5.0, 8.0, -0.091499999165535, 0.0, 4.0, 16.0, 6.0, 3.22000002861023, 0.00837225001305342, 4.98600006103516, 1.0, 31.0, , 12.0, 51.524600982666 -Oc1ccc(O)c(c1)C(C)(C)C, 26.0, 3.0, 8.0, 0.635599970817566, 0.0, 0.0, 6.0, 1.0, 2.33999991416931, 0.403987348079681, 2.66499996185303, 2.0, 12.0, , 6.0, 24.2560005187988 -NC(=N)Nc1scc(CSCCC(=N)NS(=O)(=O)N)n1, 35.0, 11.0, 9.0, -0.643400013446808, 1.0, 3.0, 5.0, 9.0, 1.01999998092651, 0.413963556289673, 0.150999993085861, 7.0, 20.0, , 5.0, 60.6004981994629 -CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12, 43.0, 2.0, 1.0, 0.766200006008148, 0.0, 2.0, 5.0, 3.0, 2.77999997138977, 0.587062418460846, 1.34700000286102, 1.0, 22.0, , 0.0, 62.032299041748 -N1CCNCC1, 16.0, 0.0, 0.0, -0.794399976730347, 0.0, 0.0, 0.0, 0.0, 1.67999994754791, 0.631071388721466, -0.772000014781952, 2.0, 6.0, , 0.0, 25.4487991333008 -COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C, 62.0, 11.0, 11.0, 1.22060000896454, 0.0, 6.0, 6.0, 10.0, 3.10999989509583, 1.48986434936523, 0.940999984741211, 1.0, 33.0, , 6.0, 94.2381973266602 -CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1, 48.0, 11.0, 6.0, 1.06420004367828, 1.0, 2.0, 12.0, 9.0, 3.32999992370605, 1.1325216293335, 7.69500017166138, 0.0, 24.0, , 12.0, 48.6599998474121 -CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c1ccccc1)c1ccccc1, 57.0, 8.0, 21.0, 1.228600025177, 1.0, 2.0, 18.0, 9.0, 3.99000000953674, 1.50945794582367, 9.8459997177124, 0.0, 31.0, , 18.0, 47.7372016906738 -O=C1N=C(O)C(C)(C2=CCCCC2)C(=O)N1C, 33.0, 0.0, 8.0, -0.578999996185303, 0.0, 0.0, 0.0, 1.0, 2.23000001907349, 0.335240989923477, 1.51499998569489, 1.0, 18.0, , 0.0, 58.7187004089355 -CN1CCN2C(C1)c1ccccc1Cc1ccccc21, 40.0, 0.0, 7.0, 0.5692999958992, 0.0, 0.0, 12.0, 0.0, 3.22000002861023, 0.324102491140366, 4.71999979019165, 0.0, 23.0, , 12.0, 33.6282005310059 -NCCCC(N)CC(=NC1CN=C(O)C(N=C(O)C(=CNC(=N)O)N=C(O)C(CO)N=C(O)C(CO)N=C1O)[C@H]1C[C@H](O)NC(=N)N1)O, 91.0, 10.0, 12.0, -6.01830005645752, 3.0, 6.0, 0.0, 11.0, 1.67999994754791, 36.2199363708496, -3.62800002098083, 17.0, 49.0, , 0.0, 153.272094726562 -C#CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc12, 35.0, 3.0, 17.0, 0.578599989414215, 0.0, 3.0, 12.0, 2.0, 3.0, 0.33477795124054, 4.11999988555908, 0.0, 24.0, , 12.0, 36.698600769043 -COc1cc(cc(OC)c1OC)C(=O)OCC(CC)(N(C)C)c1ccccc1, 57.0, 10.0, 12.0, -0.538699984550476, 0.0, 4.0, 12.0, 10.0, 3.22000002861023, 0.29019770026207, 4.59499979019165, 0.0, 29.0, , 12.0, 58.3559989929199 -O=C(Nc1ccc(cc1)C(F)(F)F)c1cnoc1C, 28.0, 3.0, 9.0, 0.748700022697449, 0.0, 0.0, 11.0, 4.0, 2.00999999046326, 0.560551702976227, 3.54299998283386, 2.0, 20.0, , 6.0, 21.2276992797852 -CC(N)Cc1ccc(O)cc1, 24.0, 4.0, 7.0, -1.14690005779266, 0.0, 3.0, 6.0, 2.0, 2.23000001907349, 1.31537961959839, 1.56400001049042, 2.0, 11.0, , 6.0, 20.9486999511719 -CCOc1ccc2ccccc2c1C(=NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)O, 51.0, 3.0, 14.0, 0.245100006461143, 0.0, 2.0, 11.0, 5.0, 2.89000010490417, 0.060074009001255, 3.89299988746643, 2.0, 32.0, , 10.0, 66.1314010620117 -CCN(CC)C(=S)SSC(=S)N(CC)CC, 36.0, 16.0, 3.0, 4.15740013122559, 0.0, 2.0, 0.0, 9.0, 1.89999997615814, 17.2839756011963, 3.24000000953674, 0.0, 15.0, , 0.0, 86.4160003662109 -CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1, 49.0, 12.0, 6.0, -0.0944999977946281, 1.0, 2.0, 12.0, 9.0, 3.22000002861023, 0.00893025007098913, 5.50899982452393, 1.0, 25.0, , 12.0, 43.4626998901367 -CC(=O)N=c1sc(nn1C)S(=O)(=O)N, 24.0, 4.0, 6.0, -0.663600027561188, 0.0, 2.0, 0.0, 2.0, 1.01999998092651, 0.440364956855774, -1.45000004768372, 2.0, 14.0, , 0.0, 50.1852989196777 -NCCc1cnc[nH]1, 16.0, 3.0, 0.0, -1.02629995346069, 0.0, 2.0, 5.0, 2.0, 1.67999994754791, 1.05329167842865, -0.340999990701675, 3.0, 8.0, , 0.0, 11.8458995819092 -Cc1cc(O)nc(S)n1, 15.0, 0.0, 7.0, 0.490200012922287, 0.0, 0.0, 6.0, 0.0, 1.57000005245209, 0.24029603600502, 0.925999999046326, 1.0, 9.0, , 6.0, 16.9887008666992 -CCC1(N=C(O)N(C)C1=O)c1ccccc1, 30.0, 2.0, 6.0, -0.617299973964691, 0.0, 2.0, 6.0, 2.0, 2.33999991416931, 0.381059288978577, 2.88700008392334, 1.0, 17.0, , 6.0, 32.7290000915527 -CCN(CC)C(=O)c1ccc(O)c(OC)c1, 33.0, 7.0, 11.0, -0.441500008106232, 0.0, 2.0, 6.0, 5.0, 2.33999991416931, 0.194922253489494, 1.40400004386902, 1.0, 16.0, , 6.0, 37.3028984069824 -NC(=N)N1CCc2ccccc2C1, 26.0, 3.0, 6.0, -0.190699994564056, 0.0, 0.0, 6.0, 1.0, 2.23000001907349, 0.0363664887845516, 3.24499988555908, 2.0, 14.0, , 6.0, 25.0758991241455 -COC(=O)C1[C@@H](OC)C(CC2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12)OC(=O)c1cc(OC)c(OC)c(OC)c1, 79.0, 4.0, 12.0, -0.391999989748001, 0.0, 0.0, 16.0, 9.0, 3.88000011444092, 0.153663992881775, 3.54999995231628, 1.0, 47.0, , 12.0, 92.6419982910156 -Clc1ccc(cc1)Nc1cc2nc3ccccc3n(c3ccc(Cl)cc3)c2cc1=NC(C)C, 61.0, 4.0, 14.0, -0.015599999576807, 1.0, 0.0, 18.0, 4.0, 3.76999998092651, 0.000243360002059489, 6.97399997711182, 2.0, 37.0, , 18.0, 60.013599395752 -CCCC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1, 60.0, 5.0, 15.0, 0.0483999997377396, 0.0, 4.0, 12.0, 7.0, 3.54999995231628, 0.00234256009571254, 4.32800006866455, 0.0, 32.0, , 12.0, 72.0745010375977 -OC(COc1cccc2N=C(O)CCc12)CNC(C)(C)C, 45.0, 10.0, 10.0, -0.0127999996766448, 0.0, 3.0, 6.0, 6.0, 2.67000007629395, 0.000163839999004267, 2.09400010108948, 3.0, 22.0, , 6.0, 57.6974983215332 -CCOC(=O)CCCCCCCCC(C)c1ccc(I)cc1, 51.0, 15.0, 6.0, 0.377499997615814, 2.0, 11.0, 6.0, 12.0, 3.22000002861023, 0.142506256699562, 8.46300029754639, 0.0, 22.0, , 6.0, 65.2342987060547 -CCCCN1CCCCC1C(=Nc1c(C)cccc1C)O, 49.0, 4.0, 9.0, -0.307000011205673, 0.0, 4.0, 6.0, 5.0, 3.10999989509583, 0.094249002635479, 4.9060001373291, 1.0, 22.0, , 6.0, 55.5825004577637 -OC[C@H](O)[C@H]1OC(=O)C(=C1O)O, 20.0, 4.0, 7.0, -1.75929999351501, 0.0, 2.0, 0.0, 2.0, 1.46000003814697, 3.09513640403748, -0.178000003099442, 4.0, 12.0, , 0.0, 36.4584999084473 -COc1ccc2c(c1)C(=O)N(CCc1ccc(cc1)S(=O)(=O)NC(=NC1CCCCC1)O)C(=O)C2(C)C, 70.0, 7.0, 13.0, -1.73090004920959, 0.0, 2.0, 12.0, 8.0, 3.32999992370605, 2.99601483345032, 4.40100002288818, 2.0, 40.0, , 12.0, 79.9691009521484 -CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C2CCC[C@H]2C[C@H]1C(=O)O, 62.0, 13.0, 6.0, -2.10030007362366, 1.0, 4.0, 6.0, 11.0, 3.22000002861023, 4.41126012802124, 4.91599988937378, 2.0, 32.0, , 6.0, 78.8145980834961 -O=C1CC2OCC=C3CN4CCC56[C@@H]4CC3[C@@H]2[C@@H]6N1c1ccccc51, 47.0, 0.0, 9.0, -0.784099996089935, 0.0, 0.0, 6.0, 0.0, 3.32999992370605, 0.614812791347504, 1.73099994659424, 0.0, 31.0, , 6.0, 67.8364028930664 -COc1cc2nc([nH]c(=N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1, 60.0, 2.0, 12.0, -1.31110000610352, 0.0, 0.0, 12.0, 5.0, 2.89000010490417, 1.71898317337036, 1.61199998855591, 3.0, 37.0, , 12.0, 70.4795989990234 -CC1CCCC(C)N1N=C(O)c1ccc(Cl)c(c1)S(=O)(=O)N, 42.0, 3.0, 14.0, -1.12279999256134, 0.0, 0.0, 6.0, 3.0, 2.11999988555908, 1.26067984104156, 2.68799996376038, 2.0, 23.0, , 6.0, 55.4595985412598 -Oc1nc(=N)ccn1[C@H]1CC[C@@H](CO)O1, 32.0, 1.0, 3.0, -1.25590002536774, 0.0, 0.0, 0.0, 2.0, 1.78999996185303, 1.57728481292725, -0.728999972343445, 4.0, 16.0, , 0.0, 48.1049995422363 -COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl, 37.0, 5.0, 6.0, 0.937399983406067, 0.0, 2.0, 11.0, 4.0, 2.67000007629395, 0.878718733787537, 3.88599991798401, 0.0, 23.0, , 11.0, 43.9542999267578 -COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C, 73.0, 7.0, 8.0, -0.115199998021126, 2.0, 3.0, 16.0, 12.0, 3.88000011444092, 0.0132710402831435, 6.5460000038147, 2.0, 39.0, , 12.0, 75.4636001586914 -CCC[C@H]1CN(C)[C@@H](C1)C(=N[C@H]([C@H](C)Cl)C1O[C@H](SC)C(O)[C@@H](O)[C@H]1O)O, 60.0, 7.0, 3.0, -0.472000002861023, 0.0, 3.0, 0.0, 7.0, 2.45000004768372, 0.222783997654915, 2.05599999427795, 4.0, 28.0, , 0.0, 103.411697387695 -CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N, 35.0, 3.0, 12.0, -1.17630004882812, 0.0, 2.0, 5.0, 3.0, 1.57000005245209, 1.38368165493011, -0.508000016212463, 2.0, 20.0, , 5.0, 56.4733009338379 -CN(C)c1ccc2c(ccc(C=Cc3cc(C)n(c4ccccc4)c3C)[n+]2C)c1.CN(C)c1ccc2c(ccc(C=Cc3cc(C)n(c4ccccc4)c3C)[n+]2C)c1.OC(=O)c1cc2ccccc2c(Cc2c([O-])c(cc3ccccc23)C(=O)O)c1[O-], 159.0, 3.0, 14.0, -1.13919997215271, 2.0, 2.0, 66.0, 12.0, 8.39000034332275, 1.29777669906616, 21.6380004882812, 4.0, 96.0, , 44.0, 108.378997802734 -CC(=O)OC1C[C@H](OC2[C@@H](O)C[C@H](OC3[C@@H](O)C[C@H](O[C@H]4CCC5(C)[C@H](CCC6[C@@H]5CC[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O, 123.0, 4.0, 5.0, -2.7260000705719, 1.0, 2.0, 0.0, 9.0, 4.65000009536743, 7.43107604980469, 3.7260000705719, 4.0, 64.0, , 0.0, 192.518402099609 -OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1, 52.0, 7.0, 6.0, 0.194199994206429, 0.0, 2.0, 12.0, 8.0, 3.10999989509583, 0.0377136394381523, 4.21400022506714, 1.0, 29.0, , 12.0, 56.4831008911133 -[Na+].O=CO[C@@H](C(=NC1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)[O-])c1ccccc1, 51.0, 7.0, 8.0, , 1.0, 2.0, 11.0, 9.0, 1.89999997615814, , 1.44599997997284, 1.0, 36.0, , 11.0, -CCN(C(=O)C)c1cccc(c1)c1ccnc2c(C#N)cnn12, 38.0, 6.0, 20.0, -0.224299997091293, 0.0, 2.0, 16.0, 4.0, 2.67000007629395, 0.0503104887902737, 2.20900011062622, 1.0, 25.0, , 15.0, 31.9529991149902 -O=C1CC(C)(c2ccccc2)C(=O)N1C, 28.0, 0.0, 6.0, -0.349000006914139, 0.0, 0.0, 6.0, 1.0, 2.45000004768372, 0.121800996363163, 2.57299995422363, 0.0, 16.0, , 6.0, 30.7514991760254 -CCOC(=O)c1c(C)cc2c(CO)nnc(O)c2c1C, 36.0, 5.0, 14.0, 0.636600017547607, 0.0, 2.0, 11.0, 4.0, 2.33999991416931, 0.405259549617767, 1.49500000476837, 2.0, 21.0, , 10.0, 37.127799987793 -OCC1Oc2ccc(cc2O[C@H]1c1ccc(O)c(OC)c1)C1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O, 57.0, 2.0, 11.0, -3.37610006332397, 0.0, 0.0, 18.0, 4.0, 3.10999989509583, 11.3980512619019, 0.660000026226044, 5.0, 39.0, , 18.0, 48.57080078125 -Clc1ccc(cc1)CC(=CCN1CCCC1)c1ccccc1, 44.0, 4.0, 8.0, 0.944700002670288, 1.0, 4.0, 12.0, 5.0, 3.44000005722046, 0.892458081245422, 7.34999990463257, 0.0, 24.0, , 12.0, 42.1729011535645 -CCC(C)C(C(=O)OC1CCN(C)CC1)c1ccccc1, 48.0, 8.0, 6.0, -0.826799988746643, 1.0, 5.0, 6.0, 6.0, 3.10999989509583, 0.683598220348358, 5.73600006103516, 0.0, 22.0, , 6.0, 54.4990997314453 -O=c1nc(O)c2nc3cc(C)c(C)cc3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2n1, 58.0, 13.0, 8.0, -1.9021999835968, 2.0, 5.0, 6.0, 7.0, 1.78999996185303, 3.6183648109436, -2.7279999256134, 9.0, 33.0, , 6.0, 79.6380996704102 -OC(=NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)[C@H](N=C(O)N1CCN(C1=O)S(=O)(=O)C)c1ccccc1, 61.0, 7.0, 10.0, -0.601199984550476, 1.0, 2.0, 6.0, 7.0, 2.11999988555908, 0.361441433429718, 1.32400000095367, 3.0, 39.0, , 6.0, 100.027397155762 -OC(=N)C(CC[N+](C)(C(C)C)C(C)C)(c1ccccc1)c1ccccc1, 59.0, 14.0, 6.0, -1.42139995098114, 1.0, 4.0, 12.0, 8.0, 3.66000008583069, 2.02037787437439, 8.25, 2.0, 27.0, , 12.0, 56.348201751709 -CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2C3CCc4cc(O)ccc4[C@H]3CC[C@]12C, 76.0, 13.0, 7.0, -2.31859993934631, 2.0, 11.0, 6.0, 11.0, 4.32000017166138, 5.37590599060059, 10.1909999847412, 1.0, 35.0, , 6.0, 90.0639038085938 -CNCCCC1c2ccccc2C=Cc2ccccc12, 41.0, 5.0, 14.0, -0.0020000000949949, 1.0, 3.0, 12.0, 4.0, 3.44000005722046, 3.99999998990097e-06, 8.58699989318848, 1.0, 22.0, , 12.0, 35.1706008911133 -[Br-].CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1, 55.0, 5.0, 6.0, , 1.0, 2.0, 12.0, 6.0, 3.32999992370605, , 6.28800010681152, 1.0, 28.0, , 12.0, -SC(=N)NN=Cc1ccc(cc1)N=C(C)O, 28.0, 6.0, 14.0, 0.446900010108948, 0.0, 0.0, 6.0, 4.0, 1.89999997615814, 0.199719607830048, 3.76500010490417, 3.0, 16.0, , 6.0, 38.8431015014648 -C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1, 46.0, 5.0, 10.0, -1.01349997520447, 0.0, 3.0, 6.0, 5.0, 2.45000004768372, 1.02718222141266, -1.57700002193451, 4.0, 29.0, , 6.0, 76.7300033569336 -O=C(Oc1ccc2c(CCC3[C@@H]2CCC2(C)[C@@H](O)CC[C@@H]32)c1)c1ccccc1, 56.0, 3.0, 15.0, -0.100699998438358, 1.0, 0.0, 12.0, 3.0, 3.88000011444092, 0.0101404897868633, 8.13199996948242, 1.0, 32.0, , 12.0, 56.3232002258301 -Clc1cc2c(CCC2C(=O)O)cc1C1CCCCC1, 38.0, 2.0, 6.0, 0.0188999995589256, 1.0, 0.0, 6.0, 2.0, 2.89000010490417, 0.000357209995854646, 5.16400003433228, 1.0, 21.0, , 6.0, 46.214900970459 -CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1, 52.0, 4.0, 12.0, -0.702899992465973, 1.0, 4.0, 22.0, 8.0, 3.0, 0.494068413972855, 7.09800004959106, 6.0, 33.0, , 17.0, 35.6226997375488 -CN(C)C1C(=C(C(=N)O)C(=O)C2(O)C(=C3[C@H](C[C@@H]12)[C@H](O)c1c(Cl)ccc(O)c1C3=O)O)O, 53.0, 3.0, 12.0, -2.54530000686646, 1.0, 0.0, 6.0, 2.0, 2.55999994277954, 6.47855186462402, 0.513999998569489, 7.0, 35.0, , 6.0, 87.7470016479492 -CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1, 56.0, 3.0, 13.0, 1.45739996433258, 0.0, 3.0, 12.0, 6.0, 3.32999992370605, 2.12401485443115, 4.72900009155273, 0.0, 30.0, , 12.0, 71.1529998779297 -O=C1CCC2C(=C1)CCC1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O, 49.0, 0.0, 4.0, 0.625, 0.0, 0.0, 0.0, 0.0, 3.32999992370605, 0.390625, 3.64000010490417, 1.0, 24.0, , 0.0, 82.3824996948242 -OC(COc1ccccc1C1CCCC1)CNC(C)(C)C, 50.0, 10.0, 7.0, -0.399300009012222, 0.0, 3.0, 6.0, 7.0, 3.10999989509583, 0.159440487623215, 4.79199981689453, 2.0, 22.0, , 6.0, 57.3361015319824 -OC1=Nc2ccc(cc2C(=NC1)c1ccccc1)N(=O)=O, 32.0, 2.0, 20.0, -0.435600012540817, 0.0, 0.0, 12.0, 2.0, 2.45000004768372, 0.189747363328934, 4.08799982070923, 1.0, 23.0, , 12.0, 22.5272998809814 -c1ccc(cc1)CN(CC1=NCCN1)c1ccccc1, 39.0, 3.0, 7.0, -0.854600012302399, 0.0, 0.0, 12.0, 5.0, 3.0, 0.730341136455536, 4.94600009918213, 1.0, 22.0, , 12.0, 30.1084003448486 -CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12, 41.0, 0.0, 16.0, 0.275499999523163, 0.0, 0.0, 12.0, 1.0, 2.89000010490417, 0.0759002491831779, 4.30800008773804, 0.0, 26.0, , 12.0, 43.3768005371094 -O.N[C@H](c1ccccc1)C(=NC1C(=O)N2[C@@H]1CCC(=C2C(=O)O)Cl)O, 43.0, 5.0, 8.0, -1.71340000629425, , 2.0, 6.0, 4.0, 2.23000001907349, 2.93573951721191, , 4.0, 26.0, , 6.0, 59.1287002563477 -Fc1ccc(c(F)c1)c1ccc(O)c(c1)C(=O)O, 26.0, 2.0, 16.0, 0.259299993515015, 0.0, 0.0, 12.0, 2.0, 2.33999991416931, 0.067236490547657, 3.38100004196167, 2.0, 19.0, , 12.0, 11.5289001464844 -O=C1N(Cc2ccccc2)C2C3CCC[S+]3CC2N1Cc1ccccc1.O=C1CC2CCC1(CS(=O)(=O)[O-])C2(C)C, 81.0, 5.0, 6.0, -2.18889999389648, 1.0, 0.0, 12.0, 6.0, 3.99000000953674, 4.79128313064575, 7.25500011444092, 0.0, 46.0, , 12.0, 96.4225006103516 -CCCOC(=O)Cn1cc(I)c(=O)c(I)c1, 31.0, 7.0, 3.0, 1.78059995174408, 0.0, 3.0, 0.0, 5.0, 1.89999997615814, 3.17053627967834, 1.60199999809265, 0.0, 16.0, , 0.0, 76.5826034545898 -Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1, 38.0, 0.0, 9.0, -1.29659998416901, 0.0, 0.0, 18.0, 2.0, 3.22000002861023, 1.68117153644562, 4.90999984741211, 2.0, 27.0, , 18.0, 13.7238998413086 -CCC1(CCC(=NC1=O)O)c1ccc(N)cc1, 33.0, 2.0, 7.0, -1.56690001487732, 0.0, 2.0, 6.0, 2.0, 2.45000004768372, 2.45517563819885, 1.93099999427795, 2.0, 18.0, , 6.0, 39.8255996704102 -Ic1cc(I)c2cccnc2c1O, 18.0, 0.0, 11.0, 2.3798999786377, 0.0, 0.0, 11.0, 0.0, 2.00999999046326, 5.66392421722412, 3.12199997901917, 1.0, 14.0, , 10.0, 30.4570007324219 -CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc12, 48.0, 6.0, 13.0, 0.880400002002716, 1.0, 3.0, 12.0, 4.0, 3.44000005722046, 0.775104165077209, 6.0, 0.0, 24.0, , 12.0, 43.1501007080078 -O[C@H](c1ccccc1)C(=NC1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)O, 49.0, 5.0, 8.0, -0.45320001244545, 1.0, 2.0, 11.0, 7.0, 2.00999999046326, 0.205390244722366, 0.941999971866608, 3.0, 34.0, , 11.0, 77.5571975708008 -OC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1, 28.0, 7.0, 8.0, -1.43449997901917, 0.0, 3.0, 6.0, 3.0, 2.00999999046326, 2.05779027938843, -2.00099992752075, 4.0, 15.0, , 6.0, 29.3607006072998 -CN(C)CCC=C1c2ccccc2OCc2ccccc12, 42.0, 6.0, 15.0, 0.0710999965667725, 1.0, 3.0, 12.0, 3.0, 3.32999992370605, 0.00505521008744836, 5.10500001907349, 0.0, 23.0, , 12.0, 37.3450012207031 -Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1, 40.0, 2.0, 14.0, -0.684499979019165, 0.0, 0.0, 12.0, 4.0, 2.89000010490417, 0.468540251255035, 3.73000001907349, 2.0, 23.0, , 12.0, 33.4628982543945 -OCC(O)COP(=O)(O)O, 19.0, 10.0, 5.0, -1.34389996528625, 0.0, 3.0, 0.0, 4.0, 1.01999998092651, 1.80606722831726, -3.10899996757507, 4.0, 9.0, , 0.0, 30.8153991699219 -[Cl-].O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]12CCCC1)C(O)(c1ccccc1)c1ccccc1, 60.0, 5.0, 6.0, , 1.0, 2.0, 12.0, 5.0, 3.66000008583069, , 6.61299991607666, 1.0, 33.0, , 12.0, -OCC(CO)N=C(O)c1c(I)c(C(=NC(CO)CO)O)c(I)c(N=C(O)C(C)O)c1I, 53.0, 8.0, 15.0, 1.32959997653961, 2.0, 3.0, 6.0, 10.0, 1.78999996185303, 1.76783621311188, 0.280000001192093, 8.0, 31.0, , 6.0, 114.77010345459 -Clc1ccc2oc(O)nc2c1, 15.0, 0.0, 8.0, 0.129899993538857, 0.0, 0.0, 10.0, 0.0, 1.78999996185303, 0.0168740097433329, 1.51699995994568, 2.0, 12.0, , 6.0, 9.79930019378662 -OC(=O)c1ccccc1Nc1cccc(C)c1C, 33.0, 3.0, 16.0, 0.623799979686737, 1.0, 0.0, 12.0, 3.0, 2.77999997138977, 0.38912644982338, 5.01100015640259, 2.0, 19.0, , 12.0, 21.5235004425049 -Cl.CC[N+](C)(C)c1cccc([O-])c1, 29.0, 5.0, 8.0, -1.68069994449615, 0.0, 2.0, 6.0, 2.0, 2.23000001907349, 2.82475256919861, 2.17600011825562, 0.0, 12.0, , 6.0, 21.3838996887207 -NCCCC(O)(P(=O)(O)O)P(=O)(O)O, 27.0, 14.0, 4.0, -2.457200050354, 1.0, 4.0, 0.0, 5.0, 0.800000011920929, 6.03783178329468, -4.2979998588562, 6.0, 13.0, , 0.0, 42.8429985046387 -OC1=Nc2cc(Cl)c(CCN3CCN(CC3)c3nsc4ccccc34)cc2C1, 49.0, 2.0, 10.0, 1.62810003757477, 0.0, 2.0, 16.0, 4.0, 3.0, 2.65070962905884, 4.04400014877319, 2.0, 32.0, , 15.0, 60.2434997558594 -CN(C)CCC(c1ccccc1)c1ccccn1, 38.0, 6.0, 6.0, -0.0929000005125999, 1.0, 3.0, 12.0, 5.0, 3.0, 0.0086304098367691, 5.24700021743774, 0.0, 19.0, , 12.0, 25.4881000518799 -C1CCC(NC1)CC(C1CCCCC1)C1CCCCC1, 55.0, 2.0, 0.0, -2.69149994850159, 1.0, 2.0, 0.0, 4.0, 3.44000005722046, 7.24417209625244, 7.47100019454956, 1.0, 22.0, , 0.0, 68.2818984985352 -CO/N=C(\C(=NC1C(=O)N2[C@@H]1SCC(=C2C(=O)OC(C)OC(=O)C)COC(=N)O)O)/c1ccco1, 57.0, 9.0, 11.0, 0.156599998474121, 2.0, 2.0, 5.0, 12.0, 2.00999999046326, 0.0245235599577427, 1.37699997425079, 3.0, 37.0, , 5.0, 99.8916015625 -SCCS(=O)(=O)O, 13.0, 7.0, 4.0, -0.00730000017210841, 0.0, 2.0, 0.0, 2.0, 1.12999999523163, 5.32900012331083e-05, -0.230000004172325, 1.0, 6.0, , 0.0, 29.035400390625 -Oc1ccc(cc1)[C@@H](N)C(=NC1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)O, 42.0, 5.0, 8.0, -1.27880001068115, 0.0, 2.0, 6.0, 4.0, 2.23000001907349, 1.63532948493958, -2.6010000705719, 4.0, 27.0, , 6.0, 66.1809997558594 -Oc1ncnc2n[nH]cc12, 13.0, 0.0, 9.0, -0.460299998521805, 0.0, 0.0, 10.0, 0.0, 1.46000003814697, 0.211876094341278, -0.405000001192093, 3.0, 11.0, , 6.0, 2.56459999084473 -OCC1OC(O)[C@H](O)C(O)[C@H]1O, 24.0 24.0, 2.0 2.0, 0.0 0.0, -2.51340007781982 -2.51340007781982, 0.0 0.0, 0.0 0.0, 0.0 0.0, 1.0 1.0, 1.46000003814697 1.46000003814697, 6.31717967987061 6.31717967987061, -1.69700002670288 -1.69700002670288, 5.0 5.0, 12.0 12.0, , 0.0 0.0, 35.9234008789062 35.9234008789062 -OCC1O[C@H](O)C(N=C(O)N(C)N=O)[C@@H](O)[C@@H]1O, 33.0, 7.0, 6.0, -1.73989999294281, 0.0, 0.0, 0.0, 4.0, 1.24000000953674, 3.02725195884705, -2.33699989318848, 5.0, 18.0, , 0.0, 56.0966987609863 -COC(=O)C1=C(C)NC(=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(c1)N(=O)=O)C, 64.0, 8.0, 11.0, 0.199200004339218, 2.0, 2.0, 12.0, 11.0, 3.32999992370605, 0.0396806411445141, 6.6710000038147, 1.0, 37.0, , 12.0, 79.1621017456055 -OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO, 26.0 26.0, 12.0 12.0, 0.0 0.0, -2.94020009040833 -2.94020009040833, 1.0 1.0, 6.0 6.0, 0.0 0.0, 5.0 5.0, 1.46000003814697 1.46000003814697, 8.64477634429932 8.64477634429932, -3.89599990844727 -3.89599990844727, 6.0 6.0, 11.0 11.0, , 0.0 0.0, 38.4035987854004 38.4035987854004 -OC(=O)C(C)(C)Oc1ccc(cc1)C1CC1(Cl)Cl, 32.0, 7.0, 7.0, 1.23710000514984, 0.0, 3.0, 6.0, 4.0, 2.33999991416931, 1.53041636943817, 3.59400010108948, 1.0, 19.0, , 6.0, 44.3660011291504 -CCC1(C(=NC(=O)N=C1O)O)c1ccccc1, 29.0, 2.0, 8.0, -1.12360000610352, 0.0, 2.0, 6.0, 2.0, 2.23000001907349, 1.26247692108154, 3.76099991798401, 2.0, 18.0, , 6.0, 34.4664001464844 -N#CCSCC(=NC1(OC)C(=O)N2C(=C(CS[C@H]12)CSc1nnnn1C)C(=O)O)O, 47.0, 8.0, 8.0, 0.51120001077652, 1.0, 2.0, 5.0, 9.0, 1.46000003814697, 0.26132544875145, -1.25800001621246, 2.0, 32.0, , 5.0, 101.079498291016 -Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1, 53.0, 0.0, 7.0, -1.61220002174377, 0.0, 0.0, 6.0, 2.0, 3.44000005722046, 2.59918880462646, 3.66300010681152, 2.0, 28.0, , 6.0, 64.8486022949219 -Clc1ccc(cc1)C(Oc1ccc(cc1)C(F)(F)F)C(=O)OCCN=C(C)O, 45.0, 11.0, 7.0, 1.16740000247955, 1.0, 2.0, 12.0, 9.0, 2.55999994277954, 1.36282277107239, 5.56099987030029, 1.0, 29.0, , 12.0, 46.4221992492676 -CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c1ccccc1, 54.0, 5.0, 7.0, -0.0432999990880489, 1.0, 2.0, 12.0, 7.0, 3.44000005722046, 0.00187488994561136, 5.43400001525879, 1.0, 28.0, , 12.0, 53.5148010253906 -COc1cc(cc(OC)c1OC)C(=NC1CCCNC1)O, 43.0, 3.0, 12.0, -1.37269997596741, 0.0, 0.0, 6.0, 5.0, 2.45000004768372, 1.88430523872375, 1.13199996948242, 2.0, 22.0, , 6.0, 52.2759017944336 -COC1C[C@@H](O[C@@H](C)[C@@H]1OC(=O)C)OC1[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)C)[C@@H](C)C[C@@]2(OC2)C(=O)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C, 124.0, 4.0, 3.0, -1.08580005168915, 2.0, 0.0, 0.0, 12.0, 4.21000003814697, 1.17896163463593, 2.91599988937378, 0.0, 60.0, , 0.0, 196.536697387695 -Nc1ccc(cc1)S(=O)(=O)NC(=N)N, 24.0, 7.0, 14.0, -1.64460003376007, 0.0, 0.0, 6.0, 3.0, 1.46000003814697, 2.70470905303955, 0.232999995350838, 4.0, 14.0, , 6.0, 24.0634002685547 -CC(=CCC/C(=C\1/[C@@H](OC(=O)C)C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1C3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@]21C)/C(=O)O)C, 85.0, 10.0, 5.0, 1.62230002880096, 1.0, 7.0, 0.0, 6.0, 4.21000003814697, 2.63185739517212, 5.90399980545044, 3.0, 40.0, , 0.0, 142.003402709961 -OCC(=O)[C@@]1(O)CC[C@H]2C3C[C@H](C)C4=CC(=O)C=CC4(C)[C@H]3[C@@H](O)CC12C, 57.0, 4.0, 6.0, -0.979900002479553, 0.0, 2.0, 0.0, 2.0, 3.32999992370605, 0.960204005241394, 1.52499997615814, 3.0, 30.0, , 0.0, 101.279098510742 -CC(C)Cc1ccc(cc1)C(C)C(=O)OCc1ccccn1, 45.0, 6.0, 6.0, 1.10940003395081, 1.0, 3.0, 12.0, 7.0, 3.22000002861023, 1.23076832294464, 6.92700004577637, 0.0, 23.0, , 12.0, 39.3804016113281 -Fc1ccc2C(=Cc3ccc(cc3)S(=O)C)C(=C(CC(=O)O)c2c1)C, 42.0, 4.0, 18.0, 0.846599996089935, 0.0, 2.0, 12.0, 4.0, 3.10999989509583, 0.716731548309326, 4.25799989700317, 1.0, 27.0, , 12.0, 49.9818992614746 -CCCCCCC(=O)O[C@H]1CC[C@H]2C3CCc4cc(O)ccc4[C@H]3CC[C@]12C, 64.0, 9.0, 7.0, -1.16659998893738, 1.0, 7.0, 6.0, 7.0, 3.88000011444092, 1.36095559597015, 7.91499996185303, 1.0, 31.0, , 6.0, 78.4175033569336 -Oc1ccc2CC3CCCCC[C@@](C)([C@H]3N)c2c1, 41.0, 0.0, 7.0, -1.51929998397827, 0.0, 0.0, 6.0, 0.0, 3.0, 2.30827260017395, 3.90300011634827, 2.0, 20.0, , 6.0, 43.9165992736816 -CCCN(CCC)C(=O)C(CCC(=O)O)N=C(O)c1ccccc1, 50.0, 18.0, 9.0, -1.81669998168945, 1.0, 5.0, 6.0, 11.0, 2.77999997138977, 3.30039882659912, 3.51300001144409, 2.0, 24.0, , 6.0, 60.9658012390137 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106.347099304199 -CNC(=CN(=O)=O)NCCSCc1csc(CN(C)C)n1, 42.0, 12.0, 7.0, 0.0612999983131886, 0.0, 2.0, 5.0, 10.0, 1.78999996185303, 0.00375769007951021, 2.13800001144409, 3.0, 21.0, , 5.0, 71.5422973632812 -OCC(=O)[C@@H]1CC[C@H]2C3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)CC12C=O, 54.0, 4.0, 4.0, -1.35549998283386, 0.0, 2.0, 0.0, 3.0, 3.22000002861023, 1.83738029003143, 0.256999999284744, 2.0, 29.0, , 0.0, 95.9124984741211 -[Na+].[Na+].Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3ccccc3c2N)S(=O)(=O)[O-])cc(c2ccccc12)S(=O)(=O)[O-], 70.0, 3.0, 46.0, , 2.0, 0.0, 34.0, 7.0, 3.22000002861023, , 8.23200035095215, 2.0, 51.0, , 32.0, -OCC1O[C@@H](OC2[C@@H](C)O[C@@H](OC3C(O)C[C@H](OC4[C@@H](O)C[C@H](O[C@H]5CCC6(C)[C@H](CC[C@@H]7[C@@H]6C[C@@H](O)[C@]6(C)[C@H](CCC76O)C6=CC(=O)OC6)C5)O[C@@H]4C)O[C@@H]3C)C[C@@H]2OC(=O)C)[C@H](O)[C@@H](O)[C@@H]1O, 145.0, 4.0, 5.0, -5.0460000038147, 3.0, 0.0, 0.0, 12.0, 4.65000009536743, 25.4621162414551, 1.37699997425079, 8.0, 77.0, , 0.0, 226.028793334961 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4.94799995422363, 1.0, 31.0, , 18.0, 34.057201385498 -OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(=O)C)CC1, 58.0, 3.0, 15.0, -0.279199987649918, 0.0, 3.0, 12.0, 7.0, 3.32999992370605, 0.0779526382684708, 2.79699993133545, 1.0, 32.0, , 12.0, 70.4317016601562 -[Na+].[Na+].O=c1c(I)cc2c(c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)[O-])c3cc(I)c([O-])c(I)c3oc2c1I, 43.0, 2.0, 9.0, , 1.0, 0.0, 12.0, 2.0, 2.00999999046326, , 5.46500015258789, 0.0, 36.0, , 12.0, -CCN(C)C(=O)Oc1cccc(c1)C(C)N(C)C, 40.0, 7.0, 10.0, 0.589699983596802, 0.0, 2.0, 6.0, 6.0, 2.55999994277954, 0.347746104001999, 2.77999997138977, 0.0, 18.0, , 6.0, 48.068000793457 -Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c(O)nc2ccccc12)c1ccc(F)cc1, 63.0, 4.0, 8.0, -0.229399994015694, 1.0, 4.0, 22.0, 7.0, 3.88000011444092, 0.0526243597269058, 7.90899991989136, 2.0, 38.0, , 18.0, 44.6063995361328 -CNC[C@H](O)c1cccc(O)c1, 25.0, 5.0, 7.0, -1.2775000333786, 0.0, 2.0, 6.0, 3.0, 2.11999988555908, 1.63200628757477, 0.46399998664856, 3.0, 12.0, , 6.0, 22.2360000610352 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0.428000003099442, 4.0, 31.0, , 5.0, 80.6473007202148 -Clc1ccc(cc1)C1(CCC1)C(CC(C)C)N(C)C, 45.0, 8.0, 6.0, 1.207200050354, 1.0, 4.0, 6.0, 5.0, 3.10999989509583, 1.45733189582825, 5.60799980163574, 0.0, 20.0, , 6.0, 57.2873992919922 -Oc1nc(=N)ccn1[C@H]1CS[C@@H](CO)O1, 30.0, 1.0, 3.0, 0.104900002479553, 0.0, 0.0, 0.0, 2.0, 1.57000005245209, 0.0110040102154016, -0.832000017166138, 4.0, 16.0, , 0.0, 54.5671005249023 -CC(=NCC(=O)O)O.CC(=NCC(=O)O)O.NC(=N)c1ccc(NN=Nc2ccc(cc2)C(=N)N)cc1, 66.0, 8.0, 21.0, -2.07030010223389, , 2.0, 12.0, 9.0, 2.23000001907349, 4.28614187240601, , 9.0, 36.0, , 12.0, 75.9756011962891 -O=C1CCC2C(=C1)CCC1[C@@H]2CCC2(C)[C@H](CC[C@@H]12)OC(=O)C12CCC(C)(CC1)C=C2, 69.0, 3.0, 4.0, 0.865400016307831, 1.0, 0.0, 0.0, 3.0, 4.21000003814697, 0.748917162418365, 6.75600004196167, 0.0, 36.0, , 0.0, 120.455101013184 -OC(=NC1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccccc1)Cc1cccs1, 46.0, 4.0, 8.0, -2.03819990158081, 0.0, 2.0, 11.0, 6.0, 2.55999994277954, 4.1542592048645, 1.03100001811981, 2.0, 31.0, , 5.0, 65.3464965820312 -OC[C@@H](O)C1O[C@@H]2O[C@H](OC2[C@H]1O)C(Cl)(Cl)Cl, 28.0, 4.0, 0.0, -0.0806000009179115, 0.0, 2.0, 0.0, 3.0, 1.35000002384186, 0.00649636005982757, -0.145999997854233, 3.0, 18.0, , 0.0, 58.1488990783691 -CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12, 49.0, 8.0, 15.0, 0.199499994516373, 0.0, 2.0, 12.0, 7.0, 3.10999989509583, 0.0398002490401268, 3.08400011062622, 2.0, 27.0, , 12.0, 56.0196990966797 -C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2O[C@](O)(C[C@@H](O)CC3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O, 94.0, 2.0, 8.0, -3.10710000991821, 2.0, 0.0, 0.0, 3.0, 3.54999995231628, 9.65407085418701, 1.08200001716614, 7.0, 50.0, , 0.0, 162.922607421875 -Clc1ccc(cc1)C1N(C)C(=O)CCS1(=O)=O, 29.0, 0.0, 6.0, -0.0348000004887581, 0.0, 0.0, 6.0, 1.0, 2.00999999046326, 0.00121103995479643, 1.27199995517731, 0.0, 18.0, , 6.0, 39.834300994873 -CCC1(CC)C(=NC(=O)N(C)C1=O)O, 28.0, 2.0, 8.0, -0.621399998664856, 0.0, 2.0, 0.0, 2.0, 1.89999997615814, 0.386137962341309, 0.910000026226044, 1.0, 14.0, , 0.0, 49.6786994934082 -Nc1ccc(cc1)S(=O)(=O)Nc1nccc(C)n1, 30.0, 4.0, 17.0, -1.24689996242523, 0.0, 0.0, 12.0, 3.0, 1.89999997615814, 1.55475962162018, 1.23699998855591, 2.0, 19.0, , 12.0, 21.0962009429932 -CNC(C)CC1CCCCC1, 32.0, 5.0, 0.0, -0.720499992370605, 0.0, 3.0, 0.0, 3.0, 2.45000004768372, 0.519120275974274, 3.5090000629425, 1.0, 11.0, , 0.0, 43.1862983703613 -CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1, 57.0, 14.0, 6.0, -0.163000002503395, 1.0, 4.0, 6.0, 8.0, 3.44000005722046, 0.0265689995139837, 5.37400007247925, 1.0, 27.0, , 6.0, 72.4673004150391 -CC(=Nc1ccccc1)O, 19.0, 4.0, 9.0, -0.0716999992728233, 0.0, 2.0, 6.0, 1.0, 2.11999988555908, 0.00514088990166783, 2.83999991416931, 1.0, 10.0, , 6.0, 13.9007997512817 -CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1, 50.0, 11.0, 6.0, -0.266400009393692, 1.0, 7.0, 12.0, 7.0, 3.54999995231628, 0.0709689632058144, 7.24700021743774, 0.0, 24.0, , 12.0, 46.8678016662598 -CCOC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1, 66.0, 5.0, 6.0, 0.371499985456467, 1.0, 4.0, 18.0, 9.0, 4.32000017166138, 0.138012245297432, 10.1479997634888, 0.0, 37.0, , 18.0, 58.1118011474609 -OC(=O)C1=C(CS[C@@H]2[C@H](N=C(O)C(c3ccccc3)S(=O)(=O)[O-])C(=O)N12)C[n+]1ccc(cc1)C(=N)O, 57.0, 8.0, 8.0, -3.44379997253418, 1.0, 2.0, 12.0, 8.0, 2.33999991416931, 11.8597583770752, 0.865000009536743, 5.0, 39.0, , 6.0, 75.7223968505859 -OC(=NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1c(C)onc1c1c(Cl)cccc1Cl, 47.0, 3.0, 6.0, 1.82050001621246, 0.0, 0.0, 11.0, 4.0, 2.33999991416931, 3.31422019004822, 2.64199995994568, 3.0, 33.0, , 6.0, 73.1045989990234 -[Na+].CCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-], 69.0, 29.0, 3.0, , 2.0, 8.0, 0.0, 19.0, 2.77999997138977, , 5.60900020599365, 0.0, 28.0, , 0.0, -OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1, 53.0, 6.0, 6.0, 0.198699995875359, 0.0, 2.0, 12.0, 8.0, 3.22000002861023, 0.0394816882908344, 4.1230001449585, 1.0, 28.0, , 12.0, 56.6907997131348 -OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(=N)[nH]c(N)c2n1)C(=O)O, 57.0, 12.0, 10.0, -2.48480010032654, 2.0, 5.0, 12.0, 10.0, 2.23000001907349, 6.17423105239868, -1.91499996185303, 6.0, 35.0, , 12.0, 64.5699005126953 -O=C(OCCN1CCCCC1)c1cccc2c1oc(c1ccccc1)c(C)c2=O, 56.0, 5.0, 12.0, -1.06900000572205, 1.0, 2.0, 12.0, 6.0, 3.54999995231628, 1.14276099205017, 5.19799995422363, 0.0, 32.0, , 12.0, 56.4903984069824 -[Br-].C[n+]1cccc(c1)OC(=O)N(C)C, 28.0, 6.0, 4.0, , 0.0, 0.0, 6.0, 3.0, 1.89999997615814, , 1.77699995040894, 1.0, 13.0, , 0.0, -CCC1(CCC(=NC1=O)O)c1ccccc1, 31.0, 2.0, 6.0, -0.816999971866608, 0.0, 2.0, 6.0, 2.0, 2.55999994277954, 0.667488992214203, 4.01599979400635, 1.0, 17.0, , 6.0, 35.6035003662109 -CN[C@@H]1[C@@H](O)[C@H](OCC1(C)O)OC1[C@H](N)C[C@H](N)[C@@H](OC2O[C@@H](CC[C@H]2N)C(C)N)[C@@H]1O, 73.0, 2.0, 0.0, -6.20109987258911, 2.0, 0.0, 0.0, 6.0, 2.33999991416931, 38.4536399841309, -3.26999998092651, 8.0, 34.0, , 0.0, 107.770500183105 -CCC12CC(=C)[C@@H]3[C@H]4CCCC=C4CCC3[C@@H]1CC[C@@]2(O)C#C, 53.0, 2.0, 2.0, 1.7438999414444, 1.0, 2.0, 0.0, 1.0, 3.76999998092651, 3.04118728637695, 5.49200010299683, 1.0, 26.0, , 0.0, 91.9936981201172 -NC1CON=C1O, 13.0, 0.0, 4.0, -1.1311000585556, 0.0, 0.0, 0.0, 0.0, 1.35000002384186, 1.27938723564148, -0.0240000002086163, 2.0, 7.0, , 0.0, 22.3526000976562 -c1ccc(cc1)[C@H]1CN2CCSC2=N1, 26.0, 0.0, 6.0, 0.504700005054474, 0.0, 0.0, 6.0, 1.0, 2.33999991416931, 0.254722088575363, 3.90499997138977, 0.0, 16.0, , 6.0, 33.9342994689941 -CCCC(CCC)C(=O)O, 26.0, 10.0, 3.0, -0.346700012683868, 0.0, 7.0, 0.0, 5.0, 2.11999988555908, 0.120200887322426, 2.74200010299683, 1.0, 9.0, , 0.0, 37.3651008605957 -OC(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl, 28.0, 5.0, 14.0, 1.21969997882843, 0.0, 2.0, 11.0, 5.0, 2.11999988555908, 1.48766803741455, 2.86400008201599, 1.0, 21.0, , 11.0, 37.7710990905762 -CN1CCCN=C1C=Cc1cccs1, 28.0, 2.0, 10.0, 0.0883999988436699, 0.0, 2.0, 5.0, 2.0, 2.33999991416931, 0.00781456008553505, 3.05200004577637, 0.0, 15.0, , 5.0, 44.5815010070801 -OC(=O)CC[C@@H](C)[C@H]1CCC2C3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C, 63.0, 7.0, 3.0, 0.0961000025272369, 0.0, 5.0, 0.0, 4.0, 3.54999995231628, 0.00923520978540182, 2.66400003433228, 1.0, 32.0, , 0.0, 106.14769744873 -OC(=O)C(N)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1, 35.0 35.0, 6.0 6.0, 14.0 14.0, 3.98160004615784 3.98160004615784, 0.0 0.0, 3.0 3.0, 12.0 12.0, 5.0 5.0, 2.11999988555908 2.11999988555908, 15.853138923645 15.853138923645, 2.84699988365173 2.84699988365173, 3.0 3.0, 25.0 25.0, , 12.0 12.0, 79.5980987548828 79.5980987548828 -OCC(C)(C)[C@@H](O)C(=NCCC(=O)O)O, 32.0, 15.0, 3.0, -0.651099979877472, 0.0, 4.0, 0.0, 6.0, 1.78999996185303, 0.423931211233139, -0.925000011920929, 4.0, 14.0, , 0.0, 51.5592002868652 -COc1ccc(cc1)C1C(=O)c2ccccc2C1=O, 31.0, 2.0, 10.0, -0.72409999370575, 0.0, 0.0, 12.0, 2.0, 2.89000010490417, 0.524320781230927, 3.125, 0.0, 21.0, , 12.0, 21.6294002532959 -CN(C)CC(C)CC1c2ccccc2CCc2ccccc12, 49.0, 7.0, 6.0, 0.419099986553192, 1.0, 3.0, 12.0, 4.0, 3.66000008583069, 0.175644814968109, 8.9069995880127, 0.0, 24.0, , 12.0, 45.9147987365723 -Clc1ccc(cc1)N(C1CCN(CC1)C(C)C)C(=O)Cc1ccccc1, 53.0, 4.0, 9.0, -0.393500000238419, 1.0, 2.0, 12.0, 6.0, 3.44000005722046, 0.154842242598534, 6.7189998626709, 0.0, 28.0, , 12.0, 54.345100402832 -OCC(=O)[C@@]1(OC(=O)c2ccccc2)[C@@H](C)CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]12C, 69.0, 4.0, 9.0, -0.57480001449585, 0.0, 2.0, 6.0, 5.0, 3.88000011444092, 0.330395042896271, 4.19500017166138, 2.0, 40.0, , 6.0, 105.022399902344 -CCc1nc(=N)[nH]c(N)c1c1ccc(Cl)cc1, 34.0, 2.0, 6.0, -0.936100006103516, 0.0, 2.0, 6.0, 2.0, 2.23000001907349, 0.876283228397369, 2.88899993896484, 4.0, 18.0, , 6.0, 39.2258987426758 -O=c1cc(C)n(C)n1c1ccccc1.OC(O)C(Cl)(Cl)Cl.OC(O)C(Cl)(Cl)Cl, 48.0, 7.0, 10.0, 1.31599998474121, , 2.0, 6.0, 3.0, 1.67999994754791, 1.7318559885025, , 4.0, 27.0, , 6.0, 88.3733978271484 -Oc1ccc2c(CCC3[C@@H]2CCC2(C)[C@@H](O)CC[C@@H]32)c1, 44.0, 0.0, 7.0, -0.469900012016296, 0.0, 0.0, 6.0, 0.0, 3.22000002861023, 0.220806002616882, 4.64599990844727, 2.0, 23.0, , 6.0, 52.5960998535156 -Clc1ccc(cc1)c1nc2cc(ccc2o1)C(C)C(=O)O, 33.0, 5.0, 15.0, 0.64520001411438, 0.0, 3.0, 16.0, 3.0, 2.67000007629395, 0.416283041238785, 3.89100003242493, 2.0, 23.0, , 15.0, 23.8080997467041 -c1ccc(C=CCN2CCN(CC2)C(c2ccccc2)c2ccccc2)cc1, 56.0, 3.0, 8.0, 0.501800000667572, 1.0, 3.0, 18.0, 6.0, 4.09999990463257, 0.251803249120712, 9.86600017547607, 0.0, 31.0, , 18.0, 43.0735015869141 -OC(COc1cccc2oc(cc(=O)c12)C(=O)O)COc1cccc2oc(cc(=O)c12)C(=O)O, 54.0, 6.0, 10.0, -2.35570001602173, 0.0, 3.0, 12.0, 8.0, 2.77999997138977, 5.54932260513306, 0.148000001907349, 3.0, 37.0, , 12.0, 62.7378997802734 -O=NOCCC(C)C, 19.0, 8.0, 3.0, -1.7529000043869, 0.0, 4.0, 0.0, 4.0, 1.67999994754791, 3.07265830039978, 2.71000003814697, 0.0, 7.0, , 0.0, 28.7031002044678 -CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(=O)C, 52.0, 2.0, 15.0, -0.878799974918365, 0.0, 2.0, 12.0, 4.0, 3.22000002861023, 0.772289454936981, 3.59999990463257, 0.0, 29.0, , 12.0, 58.6167984008789 -CC(N)C12CC3CC(CC(C3)C2)C1, 34.0, 3.0, 0.0, -0.886300027370453, 0.0, 2.0, 0.0, 1.0, 2.67000007629395, 0.78552770614624, 3.57800006866455, 1.0, 15.0, , 0.0, 53.407600402832 -O=C1OCC2(C)[C@@H](CCC3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)C1, 52.0, 0.0, 3.0, 0.853600025177002, 0.0, 0.0, 0.0, 0.0, 3.22000002861023, 0.728632986545563, 4.15000009536743, 1.0, 25.0, , 0.0, 82.2742004394531 -CCCCc1ccc(nc1)C(=O)O, 26.0, 4.0, 9.0, -0.702099978923798, 0.0, 4.0, 6.0, 4.0, 2.23000001907349, 0.492944419384003, 2.84400010108948, 1.0, 13.0, , 6.0, 23.8066005706787 -OC(=O)CC(O)(CC(=O)O)C(=O)O, 21.0, 13.0, 3.0, -1.39499998092651, 0.0, 5.0, 0.0, 5.0, 1.35000002384186, 1.94602501392365, -2.24699997901917, 4.0, 12.0, , 0.0, 35.6239013671875 -OC(=O)CNC(=O)c1ccc(N)cc1, 24.0, 7.0, 10.0, -1.82630002498627, 0.0, 2.0, 6.0, 4.0, 1.89999997615814, 3.33537173271179, -1.99100005626678, 3.0, 14.0, , 6.0, 23.4449005126953 -[Br-].OC[C@@H](C(=O)O[C@@H]1C[C@@H]2C3O[C@H]3[C@H](C1)[N+]2(C)CC)c1ccccc1, 51.0, 6.0, 6.0, , 0.0, 3.0, 6.0, 6.0, 2.89000010490417, , 3.57800006866455, 1.0, 27.0, , 6.0, -CC[C@H](C)C(=O)OC1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12, 65.0, 7.0, 4.0, -0.099200002849102, 0.0, 4.0, 0.0, 7.0, 3.54999995231628, 0.00984064023941755, 4.57399988174438, 1.0, 31.0, , 0.0, 105.645500183105 -COc1cc2CC[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]3(C)CCc4cc(OC)c(OC)cc4C3Cc3ccc(OC)c(OC)c3)C(Cc3ccc(OC)c(OC)c3)c2cc1OC.[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1, 169.0, 15.0, 10.0, -5.90799999237061, 2.0, 5.0, 36.0, 28.0, 6.19000005722046, 34.9044647216797, 8.79399967193604, 0.0, 92.0, , 36.0, 171.322998046875 -CN1CCN2C(C1)c1ccccc1Cc1cccnc21, 39.0, 0.0, 7.0, 0.5692999958992, 0.0, 0.0, 12.0, 0.0, 3.0, 0.324102491140366, 3.61299991607666, 0.0, 23.0, , 12.0, 33.6282005310059 -CCCCC1C(=NN(c2ccccc2)C1=O)O, 33.0, 4.0, 12.0, -1.13020002841949, 0.0, 4.0, 6.0, 4.0, 2.45000004768372, 1.27735209465027, 4.11800003051758, 1.0, 18.0, , 6.0, 35.7131996154785 -CN1CCC(CC1)OC(c1ccccc1)c1ccccc1, 44.0, 2.0, 6.0, -0.692200005054474, 1.0, 0.0, 12.0, 4.0, 3.32999992370605, 0.479140847921371, 6.26900005340576, 0.0, 23.0, , 12.0, 32.2571983337402 -Cc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F, 40.0, 3.0, 21.0, 0.816799998283386, 1.0, 0.0, 17.0, 4.0, 2.33999991416931, 0.667162239551544, 5.41699981689453, 1.0, 28.0, , 17.0, 25.9762992858887 -NCCc1cc[nH]n1, 16.0, 3.0, 2.0, -1.02629995346069, 0.0, 2.0, 5.0, 2.0, 1.67999994754791, 1.05329167842865, 0.123999997973442, 3.0, 8.0, , 0.0, 11.8458995819092 -[Na+].CCCC(=Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I)[O-], 40.0, 7.0, 9.0, , 1.0, 4.0, 6.0, 7.0, 2.23000001907349, , 5.80200004577637, 1.0, 22.0, , 6.0, -OCC1O[C@@H](O)[C@H](N)[C@@H](O)[C@@H]1O, 25.0, 2.0, 0.0, -2.80299997329712, 0.0, 0.0, 0.0, 1.0, 1.46000003814697, 7.85680913925171, -1.76400005817413, 5.0, 12.0, , 0.0, 37.5808982849121 -N#Cc1ccccc1OCC(O)CNC(C)(C)C, 38.0, 10.0, 9.0, 0.00630000000819564, 0.0, 3.0, 6.0, 6.0, 2.55999994277954, 3.96899995394051e-05, 2.15300011634827, 2.0, 18.0, , 6.0, 46.0051002502441 -NCC[C@H](O)C(=NC1C[C@H](N)[C@@H](OC2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)O, 83.0, 8.0, 3.0, -8.58119964599609, 2.0, 4.0, 0.0, 10.0, 1.89999997615814, 73.6369934082031, -6.07800006866455, 13.0, 42.0, , 0.0, 126.074897766113 -CCCSc1ccc2nc(N=C(O)OC)[nH]c2c1, 32.0, 5.0, 8.0, 0.936999976634979, 0.0, 3.0, 10.0, 5.0, 2.11999988555908, 0.877969026565552, 3.3840000629425, 3.0, 19.0, , 6.0, 36.8404006958008 -CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1, 52.0, 3.0, 13.0, -0.0164000000804663, 1.0, 2.0, 27.0, 7.0, 3.10999989509583, 0.000268959993263707, 6.73699998855591, 1.0, 37.0, , 21.0, 26.4391002655029 -[Cl-].OCCc1sc[n+](Cc2cnc(C)[nH]c2=N)c1C, 41.0, 3.0, 3.0, , 0.0, 2.0, 5.0, 4.0, 2.00999999046326, , 0.907000005245209, 5.0, 19.0, , 0.0, -NCCCC[C@H](N)C(=O)O, 24.0, 10.0, 3.0, -2.74909996986389, 0.0, 6.0, 0.0, 5.0, 1.67999994754791, 7.55755090713501, -2.94899988174438, 3.0, 9.0, , 0.0, 32.4333000183105 -[Na+].CCN(CC)C(=S)[S-], 19.0, 8.0, 4.0, , 0.0, 2.0, 0.0, 3.0, 1.57000005245209, , 1.21700000762939, 0.0, 7.0, , 0.0, -Oc1ccc2CC3N(C)CCC4(CCCC[C@@H]34)c2c1, 42.0, 0.0, 7.0, -0.999499976634979, 0.0, 0.0, 6.0, 0.0, 3.10999989509583, 0.999000251293182, 3.68799996376038, 1.0, 22.0, , 6.0, 49.1502990722656 -C=CCN1CCC23CCCC[C@H]2[C@H]1Cc1ccc(O)cc31, 46.0, 3.0, 7.0, -0.382699996232986, 0.0, 3.0, 6.0, 2.0, 3.32999992370605, 0.146459296345711, 4.30299997329712, 1.0, 24.0, , 6.0, 58.3129997253418 -CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1, 39.0, 7.0, 6.0, 0.780799984931946, 0.0, 2.0, 12.0, 6.0, 2.77999997138977, 0.609648644924164, 3.54500007629395, 0.0, 21.0, , 12.0, 34.3484001159668 -OCCN(CCO)CCO, 25.0, 10.0, 0.0, -1.29809999465942, 0.0, 2.0, 0.0, 6.0, 1.67999994754791, 1.68506360054016, -2.06399989128113, 3.0, 9.0, , 0.0, 38.8650016784668 -OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C, 55.0, 4.0, 6.0, -1.06420004367828, 0.0, 2.0, 0.0, 2.0, 3.32999992370605, 1.1325216293335, 0.904999971389771, 2.0, 30.0, , 0.0, 100.808700561523 -CCOC(=O)C1=C(C)NC(=C(C(=O)OC)C1c1cccc(c1)N(=O)=O)C, 46.0, 5.0, 11.0, 0.401600003242493, 0.0, 2.0, 6.0, 7.0, 2.55999994277954, 0.161282554268837, 4.33300018310547, 1.0, 27.0, , 6.0, 66.4213027954102 -OCCN(CCO)c1oc(c2ccccc2)c(n1)c1ccccc1, 44.0, 7.0, 6.0, -1.01510000228882, 0.0, 2.0, 17.0, 7.0, 3.0, 1.03042805194855, 4.72700023651123, 3.0, 26.0, , 12.0, 28.4951000213623 -OCC(O)COc1ccccc1C, 27.0, 6.0, 7.0, -0.459899991750717, 0.0, 3.0, 6.0, 4.0, 2.23000001907349, 0.211508005857468, 1.2940000295639, 2.0, 13.0, , 6.0, 25.0727005004883 -NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1, 49.0, 7.0, 10.0, -2.10220003128052, 0.0, 5.0, 12.0, 10.0, 2.89000010490417, 4.41924476623535, 4.03200006484985, 4.0, 26.0, , 12.0, 38.7946014404297 -NC(=N)NN=C1C=CC(=NNC(=N)S)C=C1, 27.0, 5.0, 15.0, 0.380899995565414, 0.0, 0.0, 0.0, 4.0, 1.46000003814697, 0.14508481323719, 2.02900004386902, 5.0, 16.0, , 0.0, 62.1339988708496 -CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1, 34.0, 2.0, 9.0, 0.662699997425079, 1.0, 2.0, 16.0, 3.0, 2.77999997138977, 0.43917128443718, 5.02099990844727, 1.0, 24.0, , 12.0, 35.538200378418 -Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)C1CC2C=CC1C2, 40.0, 3.0, 15.0, -1.74259996414185, 0.0, 0.0, 6.0, 2.0, 1.89999997615814, 3.03665471076965, 0.801999986171722, 3.0, 27.0, , 6.0, 62.834098815918 -CNCCc1ccc(OC(=O)C(C)C)c(c1)OC(=O)C(C)C, 47.0, 6.0, 12.0, 1.23549997806549, 0.0, 3.0, 6.0, 9.0, 2.77999997138977, 1.52646028995514, 3.1029999256134, 1.0, 22.0, , 6.0, 60.9173011779785 -CCN(CC)C(=O)N1CCN(C)CC1, 35.0, 7.0, 4.0, 0.239600002765656, 0.0, 2.0, 0.0, 4.0, 2.11999988555908, 0.0574081614613533, 0.123000003397465, 0.0, 14.0, , 0.0, 57.3670997619629 -OCC1COC(O1)C(C)I, 21.0, 2.0, 0.0, 0.757499992847443, 0.0, 0.0, 0.0, 2.0, 1.67999994754791, 0.57380622625351, 0.722000002861023, 1.0, 10.0, , 0.0, 45.0453987121582 -Cc1ccc(cc1)S(=O)(=O)NC(=NN1CC2CCCC2C1)O, 43.0, 7.0, 14.0, -0.210299998521805, 0.0, 0.0, 6.0, 4.0, 2.33999991416931, 0.0442260913550854, 3.82200002670288, 2.0, 24.0, , 6.0, 54.8643989562988 -OC(=O)CCC(=O)c1ccc2C3C=CC=C4C=CC=C(c2c1)C34, 37.0, 7.0, 18.0, -0.433999985456467, 1.0, 4.0, 17.0, 4.0, 3.32999992370605, 0.188355997204781, 6.57499980926514, 1.0, 26.0, , 16.0, 21.6637001037598 -O.O.Cl.C[C@H]1SC[C@@]2(CN3CCC2CC3)O1, 38.0, 0.0, 0.0, -0.19760000705719, 0.0, 0.0, 0.0, 0.0, 1.89999997615814, 0.0390457585453987, 0.873000025749207, 2.0, 15.0, , 0.0, 50.5442008972168 -OC1=NC(=O)CN(C1)CC(C)N1CC(=NC(=O)C1)O, 35.0, 3.0, 5.0, -2.47090005874634, 0.0, 3.0, 0.0, 3.0, 1.78999996185303, 6.1053466796875, -1.29999995231628, 2.0, 20.0, , 0.0, 64.4886016845703 -O=C(SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)N=C(O)C1CCCCC1, 57.0, 13.0, 3.0, -1.50750005245209, 0.0, 3.0, 0.0, 9.0, 2.67000007629395, 2.27255630493164, 2.18300008773804, 2.0, 28.0, , 0.0, 94.2781982421875 -OCCN1CCN(CC1)C(=O)Cn1c(=O)sc2ccc(Cl)cc12, 41.0, 3.0, 9.0, 0.00439999997615814, 0.0, 2.0, 6.0, 5.0, 2.23000001907349, 1.93600008060457e-05, 0.100000001490116, 1.0, 25.0, , 6.0, 66.5910034179688 -[Br-].O=C(OCC[N+](C)(C(C)C)C(C)C)C1c2ccccc2Oc2ccccc12, 58.0, 13.0, 13.0, , 1.0, 2.0, 12.0, 7.0, 3.44000005722046, , 6.28299999237061, 0.0, 29.0, , 12.0, -CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1, 49.0, 3.0, 13.0, 1.25839996337891, 0.0, 3.0, 12.0, 4.0, 3.10999989509583, 1.58357059955597, 4.09999990463257, 0.0, 28.0, , 12.0, 58.9846000671387 -CN=C(O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1, 41.0, 5.0, 11.0, 1.13779997825623, 0.0, 0.0, 6.0, 2.0, 2.55999994277954, 1.294588804245, 2.67700004577637, 1.0, 22.0, , 6.0, 52.8977012634277 -COC1C[C@H](OC2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@]3(CO3)C[C@H](C)C(OC3O[C@H](C)CC(N(C)C)[C@H]3O)[C@H]2C)O[C@@H](C)[C@@H]1O, 109.0, 2.0, 3.0, -2.22309994697571, 1.0, 0.0, 0.0, 6.0, 3.88000011444092, 4.94217348098755, 0.695999979972839, 3.0, 51.0, , 0.0, 169.08219909668 -CN1[C@@H]2CCC[C@H]1C[C@H](C2)NC(=O)c1nn(C)c2ccccc12, 47.0, 3.0, 8.0, -1.99500000476837, 0.0, 0.0, 10.0, 3.0, 2.89000010490417, 3.98002505302429, 2.57399988174438, 2.0, 26.0, , 6.0, 49.3825988769531 -O=C1C[C@@H]2N1[C@@H](C(=O)O)[C@](C)(Cn1ccnn1)S2(=O)=O, 32.0, 2.0, 3.0, -1.11049997806549, 0.0, 0.0, 5.0, 3.0, 1.46000003814697, 1.2332102060318, -2.03399991989136, 3.0, 22.0, , 0.0, 49.9976005554199 -NCC1(CCCCC1)CC(=O)O, 29.0, 4.0, 3.0, -2.05229997634888, 0.0, 2.0, 0.0, 3.0, 2.11999988555908, 4.21193552017212, 1.39100003242493, 2.0, 12.0, , 0.0, 41.7888984680176 -C#C[C@]1(O)CC[C@H]2C3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C, 48.0, 2.0, 4.0, 0.950399994850159, 0.0, 2.0, 0.0, 0.0, 3.44000005722046, 0.903260171413422, 3.24399995803833, 1.0, 25.0, , 0.0, 84.4141998291016 -CCCc1c2oc(cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12)C(=O)O, 48.0, 3.0, 12.0, -1.21430003643036, 0.0, 3.0, 6.0, 5.0, 2.67000007629395, 1.47452449798584, 0.837999999523163, 2.0, 29.0, , 6.0, 69.0578994750977 -O[C@H]1CCC2(C)C(=CCC3[C@@H]2CCC2(C)[C@@H](O)CC[C@@H]32)C1, 51.0, 0.0, 2.0, -0.394699990749359, 0.0, 0.0, 0.0, 0.0, 3.32999992370605, 0.155788093805313, 3.64199995994568, 2.0, 24.0, , 0.0, 81.4057006835938 -OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO, 31.0, 3.0, 0.0, -2.44350004196167, 0.0, 2.0, 0.0, 3.0, 1.67999994754791, 5.97069215774536, -2.25699996948242, 5.0, 14.0, , 0.0, 48.1613998413086 -COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12, 55.0, 9.0, 14.0, -1.24469995498657, 0.0, 3.0, 21.0, 10.0, 3.44000005722046, 1.54927814006805, 4.17500019073486, 3.0, 33.0, , 18.0, 38.6652984619141 -CC(CN(C(=O)C)c1c(I)cc(I)c(N)c1I)C(=O)O, 33.0, 10.0, 10.0, 2.95210003852844, 0.0, 3.0, 6.0, 5.0, 1.89999997615814, 8.71489429473877, 2.88899993896484, 2.0, 20.0, , 6.0, 80.2121963500977 -N#Cc1ccc(cc1)C(c1ccc(C#N)cc1)n1cncn1, 33.0, 2.0, 8.0, 0.032200001180172, 0.0, 0.0, 17.0, 3.0, 2.77999997138977, 0.00103684002533555, 3.01399993896484, 2.0, 24.0, , 12.0, 18.6930999755859 -CCCN1C[C@H](CSC)CC2[C@H]1Cc1c[nH]c3cccc2c13, 47.0, 3.0, 7.0, -0.0335999988019466, 0.0, 3.0, 10.0, 4.0, 3.22000002861023, 0.00112896005157381, 4.40700006484985, 1.0, 25.0, , 6.0, 58.0694007873535 -OCC(C(=O)OC1C[C@H]2CC[C@H](C1)N2C)c1ccccc1, 44.0, 6.0, 6.0, -1.87220001220703, 0.0, 3.0, 6.0, 5.0, 2.89000010490417, 3.50513291358948, 3.53800010681152, 1.0, 23.0, , 6.0, 47.6249008178711 -Clc1ccc(cc1)[C@H]1CC[C@@H](CC1)C1=C(O)C(=O)c2ccccc2C1=O, 45.0, 0.0, 13.0, 0.335999995470047, 1.0, 0.0, 12.0, 2.0, 3.44000005722046, 0.112896002829075, 7.28000020980835, 1.0, 29.0, , 12.0, 50.4244003295898 -CC(C)NCC(O)c1ccc(O)c(O)c1, 32.0, 7.0, 8.0, -1.7878999710083, 0.0, 3.0, 6.0, 4.0, 2.23000001907349, 3.19658637046814, 0.813000023365021, 4.0, 15.0, , 6.0, 34.2991981506348 -N#Cc1ccc(N=C(O)[C@@](C)(O)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F, 43.0, 10.0, 11.0, 0.811600029468536, 0.0, 3.0, 12.0, 6.0, 2.23000001907349, 0.658694565296173, 3.89299988746643, 2.0, 30.0, , 12.0, 45.9360008239746 -CC(C)NCC(O)c1ccc(cc1)NS(=O)(=O)C, 38.0, 7.0, 10.0, -1.70150005817413, 0.0, 3.0, 6.0, 6.0, 2.11999988555908, 2.89510226249695, 1.26400005817413, 3.0, 18.0, , 6.0, 46.00830078125 -CC(=O)OCC(=O)[C@@]1(O)[C@H](C)CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)C(O)C[C@]12C, 62.0 62.0, 7.0 7.0, 6.0 6.0, -0.564899981021881 -0.564899981021881, 0.0 0.0, 2.0 2.0, 0.0 0.0, 4.0 4.0, 3.32999992370605 3.32999992370605, 0.319112002849579 0.319112002849579, 1.44900000095367 1.44900000095367, 2.0 2.0, 34.0 34.0, , 0.0 0.0, 110.446800231934 110.446800231934 -OC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3[nH]c(=N)nc(O)c3n2)cc1)C(=O)O, 53.0, 12.0, 10.0, -2.73110008239746, 2.0, 5.0, 12.0, 10.0, 2.11999988555908, 7.45890712738037, 0.0790000036358833, 8.0, 34.0, , 12.0, 57.6176986694336 -O=C1CC[C@H]2C3CCc4cc(ccc4[C@H]3CC[C@]12C)OS(=O)(=O)O.N1CCNCC1, 62.0, 5.0, 11.0, -0.743399977684021, , 0.0, 6.0, 2.0, 3.0, 0.552643537521362, , 3.0, 33.0, , 6.0, 88.7710037231445 -CCNN=C(O)C1[C@H](CO)[C@@H](O)c2cc3OCOc3cc2[C@H]1c1cc(OC)c(OC)c(OC)c1, 64.0, 6.0, 9.0, -2.01909995079041, 0.0, 2.0, 12.0, 8.0, 3.0, 4.07676458358765, 2.34800004959106, 4.0, 37.0, , 12.0, 74.5744018554688 -CCN(CC)Cc1cc(ccc1O)Nc1ccnc2cc(Cl)ccc12, 47.0, 6.0, 18.0, 0.593800008296967, 0.0, 2.0, 17.0, 6.0, 3.10999989509583, 0.352598428726196, 4.03000020980835, 2.0, 27.0, , 16.0, 39.0713996887207 -ClCCN(CCCl)c1ccc(cc1)CC(=O)Oc1ccc2c(CCC3[C@@H]2CCC2(C)[C@H](CC[C@@H]32)OC(=O)Cc2ccc(cc2)N(CCCl)CCCl)c1, 102.0, 7.0, 9.0, 3.43449997901917, 2.0, 2.0, 18.0, 18.0, 4.98000001907349, 11.7957906723022, 12.5939998626709, 0.0, 57.0, , 18.0, 135.104705810547 -OC[C@@H]1O[C@@H](O[C@H]2[C@H](OC3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O)[C@@H](NC)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1O, 100.0, 4.0, 4.0, -7.59730005264282, 3.0, 0.0, 0.0, 14.0, 1.78999996185303, 57.7189674377441, -5.47700023651123, 17.0, 54.0, , 0.0, 154.575607299805 -CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C, 80.0, 10.0, 2.0, 1.29999995231628, 1.0, 7.0, 0.0, 6.0, 4.53999996185303, 1.69000005722046, 11.5950002670288, 1.0, 33.0, , 0.0, 123.876098632812 -CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O, 62.0, 13.0, 6.0, -1.60500001907349, 2.0, 4.0, 12.0, 11.0, 3.44000005722046, 2.57602500915527, 6.38000011444092, 2.0, 34.0, , 12.0, 67.4646987915039 -CCC(=O)N(C(C)CN1CCCCC1)c1ccccn1, 45.0, 8.0, 9.0, -1.36380004882812, 0.0, 3.0, 6.0, 6.0, 2.77999997138977, 1.85995042324066, 2.71799993515015, 0.0, 21.0, , 6.0, 52.9553985595703 -CNC1[C@@H](O)C(O[C@H]2O[C@@H](CCC2N)[C@H](C)N)[C@@H](N)[C@H](O)[C@@H]1OC, 56.0, 2.0, 0.0, -4.69449996948242, 1.0, 0.0, 0.0, 5.0, 2.11999988555908, 22.038330078125, -2.40799999237061, 6.0, 25.0, , 0.0, 82.8266983032227 -OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12, 26.0, 6.0, 7.0, -1.08440005779266, 0.0, 3.0, 10.0, 3.0, 2.23000001907349, 1.17592334747314, -0.84799998998642, 3.0, 16.0, , 6.0, 19.6296005249023 -CCC1C(=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc12)C, 54.0, 2.0, 20.0, -0.789900004863739, 0.0, 2.0, 12.0, 6.0, 3.22000002861023, 0.623942017555237, 4.29099988937378, 0.0, 30.0, , 12.0, 60.3256988525391 -O=S1(=O)CCCCN1c1ccc(cc1)S(=O)(=O)N, 32.0, 3.0, 14.0, -2.42580008506775, 0.0, 0.0, 6.0, 2.0, 1.67999994754791, 5.88450574874878, 0.513999998569489, 1.0, 19.0, , 6.0, 37.5307998657227 -OC(=O)c1cccnc1, 14.0, 3.0, 9.0, -0.239800006151199, 0.0, 0.0, 6.0, 1.0, 1.78999996185303, 0.0575040392577648, 0.637000024318695, 1.0, 9.0, , 6.0, 7.21929979324341 -CCc1nccc(c1)C(=N)S, 21.0, 2.0, 8.0, 0.308999985456467, 0.0, 2.0, 6.0, 2.0, 2.00999999046326, 0.0954810008406639, 2.31500005722046, 1.0, 11.0, , 6.0, 23.7005004882812 -OCC(O)CN=C(O)c1c(I)c(C(=NCC(O)CO)O)c(I)c(N(CC(O)CO)C(=O)C)c1I, 60.0, 9.0, 15.0, 0.180399999022484, 3.0, 3.0, 6.0, 13.0, 1.89999997615814, 0.0325441583991051, -1.16700005531311, 8.0, 34.0, , 6.0, 125.138198852539 -CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C, 67.0, 3.0, 7.0, 2.00359988212585, 0.0, 3.0, 6.0, 2.0, 4.32000017166138, 4.01441287994385, 4.91200017929077, 1.0, 36.0, , 6.0, 106.910400390625 -CC(OC(O)C(Cl)(Cl)Cl)CC(C)(C)O, 29.0, 14.0, 0.0, 1.59630000591278, 0.0, 5.0, 0.0, 5.0, 1.67999994754791, 2.54817366600037, 2.30699992179871, 2.0, 13.0, , 0.0, 58.3811988830566 -Clc1ccc(cc1)C1(O)c2ccccc2C2=NCCN12, 33.0, 0.0, 9.0, -0.373600006103516, 0.0, 0.0, 12.0, 1.0, 2.77999997138977, 0.139576956629753, 4.49700021743774, 1.0, 23.0, , 12.0, 28.4169998168945 -C=CCC1(C(C)C)C(=NC(=O)N=C1O)O, 29.0, 3.0, 8.0, 0.171100005507469, 0.0, 3.0, 0.0, 3.0, 2.00999999046326, 0.0292752105742693, 2.1340000629425, 2.0, 15.0, , 0.0, 53.2854995727539 -O[C@H](COc1cccc2C(=O)CCCc12)CNC(C)(C)C, 46.0, 10.0, 9.0, -0.483000010251999, 0.0, 3.0, 6.0, 6.0, 2.89000010490417, 0.233289003372192, 2.12100005149841, 2.0, 22.0, , 6.0, 57.4786987304688 -OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl, 30.0, 4.0, 13.0, 0.863200008869171, 0.0, 2.0, 12.0, 4.0, 2.45000004768372, 0.745114266872406, 4.11999988555908, 2.0, 20.0, , 12.0, 26.2996997833252 -[Br-].O=C(OC1CC[N+](C)(C)C1)CC(O)(C1CCCC1)c1ccccc1, 55.0, 6.0, 6.0, , 0.0, 3.0, 6.0, 6.0, 3.10999989509583, , 4.87400007247925, 1.0, 26.0, , 6.0, -Oc1ccc(cc1)C[C@H](N)C(=O)O, 24.0, 6.0, 7.0, -1.54470002651215, 0.0, 3.0, 6.0, 3.0, 2.00999999046326, 2.3860981464386, -1.57700002193451, 3.0, 13.0, , 6.0, 22.1942005157471 -O=C1OC(C)(C)C(=O)N1C, 19.0, 0.0, 6.0, 0.488900005817413, 0.0, 0.0, 0.0, 0.0, 1.67999994754791, 0.239023208618164, -0.00899999961256981, 0.0, 10.0, , 0.0, 33.1990013122559 -OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc23)CC1, 56.0, 3.0, 15.0, -0.148100003600121, 0.0, 3.0, 12.0, 6.0, 3.54999995231628, 0.0219336096197367, 4.39400005340576, 1.0, 30.0, , 12.0, 62.1864013671875 -CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)O, 32.0, 8.0, 13.0, -0.470899999141693, 0.0, 2.0, 6.0, 5.0, 2.00999999046326, 0.221746817231178, 1.59200000762939, 1.0, 17.0, , 6.0, 38.3418998718262 -OC[C@@H](N=C(O)C(Cl)Cl)[C@H](O)c1ccc(cc1)S(=O)(=O)C, 36.0, 11.0, 9.0, -0.321399986743927, 0.0, 3.0, 6.0, 6.0, 1.78999996185303, 0.103297956287861, 0.921999990940094, 3.0, 21.0, , 6.0, 54.7587013244629 -CC(=O)OCC(=O)[C@H]1CC[C@H]2C3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C, 59.0, 7.0, 4.0, 0.624300003051758, 0.0, 2.0, 0.0, 4.0, 3.54999995231628, 0.389750480651855, 4.52899980545044, 0.0, 30.0, , 0.0, 102.761497497559 -OC(CSc1scc(n1)c1ccc(s1)C(=O)N)CNC(C)(C)C, 44.0, 10.0, 13.0, 1.26269996166229, 0.0, 3.0, 10.0, 8.0, 2.23000001907349, 1.59441125392914, 1.83299994468689, 4.0, 24.0, , 10.0, 69.0093994140625 -C[C@H](N)[C@H](O)c1cccc(O)c1, 25.0, 5.0, 7.0, -1.72000002861023, 0.0, 3.0, 6.0, 2.0, 2.11999988555908, 2.95840001106262, 0.533999979496002, 3.0, 12.0, , 6.0, 22.0457992553711 -Cc1ccc(cc1)C(=CCN1CCCC1)c1ccccn1, 43.0, 3.0, 14.0, 0.38620001077652, 1.0, 3.0, 12.0, 4.0, 3.32999992370605, 0.14915044605732, 5.94399976730347, 0.0, 23.0, , 12.0, 37.4584007263184 -C#C[C@]1(O)CC[C@H]2C3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@]12C, 51.0, 2.0, 2.0, 1.41760003566742, 0.0, 2.0, 0.0, 0.0, 3.54999995231628, 2.00958967208862, 2.98799991607666, 1.0, 26.0, , 0.0, 90.1719970703125 -O=C(OC1C(COC(=O)c2cccnc2)O[C@](O)(COC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1, 68.0, 4.0, 9.0, -1.0867999792099, 2.0, 0.0, 24.0, 14.0, 3.22000002861023, 1.18113422393799, 2.37199997901917, 1.0, 48.0, , 24.0, 51.2691993713379 -C=CC[C@]1(O)CC[C@H]2C3CCC4=CCCC[C@@H]4[C@H]3CC[C@]12C, 54.0, 3.0, 2.0, 1.25870001316071, 1.0, 3.0, 0.0, 2.0, 3.66000008583069, 1.58432567119598, 6.29300022125244, 1.0, 25.0, , 0.0, 89.2059020996094 -N#CNC(=N)NC(C)(C)CC, 25.0, 11.0, 6.0, 0.02280000038445, 0.0, 4.0, 0.0, 4.0, 1.78999996185303, 0.000519839988555759, 1.73399996757507, 3.0, 10.0, , 0.0, 40.4336013793945 -CC(=O)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)C)c1ccccn1, 46.0, 4.0, 9.0, -0.163900002837181, 1.0, 2.0, 18.0, 7.0, 3.32999992370605, 0.0268632099032402, 5.80999994277954, 0.0, 29.0, , 18.0, 27.1564998626709 -OP(=O)(O)C(C)(O)P(=O)(O)O, 19.0, 11.0, 4.0, -0.801800012588501, 0.0, 0.0, 0.0, 2.0, 0.689999997615814, 0.642883241176605, -3.81500005722046, 5.0, 10.0, , 0.0, 33.3638000488281 -O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1, 52.0, 3.0, 8.0, -1.87699997425079, 1.0, 2.0, 12.0, 6.0, 3.54999995231628, 3.52312898635864, 6.14599990844727, 1.0, 27.0, , 12.0, 42.8945999145508 -CCN(CC)CCCC(C)N=c1c2cc(OC)ccc2[nH]c2cc(Cl)ccc12, 58.0, 11.0, 16.0, 0.209499999880791, 1.0, 5.0, 12.0, 8.0, 3.44000005722046, 0.0438902489840984, 5.10799980163574, 1.0, 30.0, , 12.0, 65.4521026611328 -CN(C)CCC=C1c2cc(ccc2OCc2ccccc12)CC(=O)O, 48.0, 6.0, 15.0, -0.133900001645088, 0.0, 3.0, 12.0, 5.0, 3.32999992370605, 0.0179292093962431, 4.1230001449585, 1.0, 27.0, , 12.0, 49.1134986877441 -COCCOC(=O)C1=C(C)NC(=C(C(=O)OC(C)C)C1c1cccc(c1)N(=O)=O)C, 56.0, 7.0, 11.0, -0.0297999996691942, 0.0, 2.0, 6.0, 10.0, 2.77999997138977, 0.000888039998244494, 4.60300016403198, 1.0, 31.0, , 6.0, 82.6696014404297 -CCOc1c(cnn(C)c1=O)N1CCOCC1, 38.0, 3.0, 4.0, -1.04470002651215, 0.0, 2.0, 0.0, 3.0, 2.00999999046326, 1.09139811992645, -0.474000006914139, 1.0, 18.0, , 0.0, 62.8465995788574 -OC1=NC(=O)N(/N=C/c2ccc(o2)N(=O)=O)C1, 23.0, 2.0, 16.0, -1.28090000152588, 0.0, 0.0, 5.0, 3.0, 1.35000002384186, 1.64070475101471, 0.880999982357025, 1.0, 18.0, , 5.0, 32.3368988037109 -CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O, 29.0, 7.0, 7.0, 3.21040010452271, 0.0, 4.0, 6.0, 4.0, 2.00999999046326, 10.3066682815552, 4.11700010299683, 2.0, 17.0, , 6.0, 70.4664993286133 -CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@](C)(OC)C2)[C@H](C)[C@@H](OC2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O, 118.0, 2.0, 3.0, -2.4621000289917, 1.0, 2.0, 0.0, 7.0, 3.99000000953674, 6.061936378479, 1.14100003242493, 5.0, 53.0, , 0.0, 181.480804443359 -CCC12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C, 47.0, 2.0, 8.0, 1.2606999874115, 0.0, 2.0, 0.0, 1.0, 3.54999995231628, 1.58936452865601, 2.61500000953674, 1.0, 26.0, , 0.0, 92.9504013061523 -CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1, 59.0, 4.0, 12.0, -1.42809998989105, 1.0, 4.0, 17.0, 7.0, 3.44000005722046, 2.03946971893311, 7.05499982833862, 4.0, 36.0, , 12.0, 51.6531982421875 -COc1ccc2nc([nH]c2c1)S(=O)Cc1ncc(C)c(OC)c1C, 42.0, 3.0, 9.0, 0.670799970626831, 0.0, 0.0, 16.0, 5.0, 2.55999994277954, 0.449972629547119, 1.09800004959106, 2.0, 26.0, , 12.0, 39.5131988525391 -OC(=NC1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)[C@H](N)C1=CCC=CC1, 43.0, 5.0, 8.0, 0.305099993944168, 0.0, 2.0, 0.0, 4.0, 2.33999991416931, 0.0930860117077827, -2.71099996566772, 3.0, 26.0, , 0.0, 92.6535034179688 -CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12, 40.0, 6.0, 15.0, 1.44280004501343, 1.0, 2.0, 12.0, 4.0, 3.0, 2.08167195320129, 5.18200016021729, 0.0, 24.0, , 12.0, 48.3903007507324 -CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)C[C@H](O)C1(F)[C@H]2CCC2=CC(=O)C=C[C@]12C, 104.0, 21.0, 6.0, -4.23269987106323, 2.0, 16.0, 0.0, 18.0, 4.86999988555908, 17.9157485961914, 9.09899997711182, 2.0, 48.0, , 0.0, 153.321105957031 -Clc1ccc(cc1)CC(C)(O)C(C)CN(C)C, 39.0, 10.0, 6.0, 1.12259995937347, 0.0, 4.0, 6.0, 5.0, 2.67000007629395, 1.26023077964783, 3.19199991226196, 1.0, 17.0, , 6.0, 48.5092010498047 -OC(=O)[C@@H](C(=NC1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)O)c1cscc1, 41.0, 7.0, 5.0, 0.252600014209747, 0.0, 3.0, 5.0, 5.0, 2.00999999046326, 0.0638067573308945, 0.303999990224838, 3.0, 27.0, , 5.0, 73.1561965942383 -CN(C)C(C)CN1c2ccccc2Sc2ccccc12, 40.0, 6.0, 13.0, 0.834100008010864, 0.0, 3.0, 12.0, 3.0, 3.0, 0.695722818374634, 4.46299982070923, 0.0, 22.0, , 12.0, 38.99169921875 -OCC(=O)[C@@]1(O)CC[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)CC12C, 54.0, 4.0, 6.0, -0.857699990272522, 0.0, 2.0, 0.0, 2.0, 3.22000002861023, 0.735649287700653, 1.02100002765656, 3.0, 29.0, , 0.0, 97.1956024169922 -Clc1ccc(cc1)OC(C)(C)C(=NC(=NCN1CCOCC1)O)O, 46.0, 11.0, 7.0, -0.305900007486343, 0.0, 3.0, 6.0, 6.0, 2.33999991416931, 0.0935748070478439, 1.75600004196167, 2.0, 25.0, , 6.0, 65.4194030761719 -NC[C@@H]1CC[C@@H](N)C(O1)OC1[C@@H](N)C[C@@H](N)C(OC2OCC(C)(O)[C@H](NC)[C@H]2O)[C@H]1O, 70.0, 2.0, 0.0, -6.19040012359619, 2.0, 0.0, 0.0, 6.0, 2.23000001907349, 38.3210525512695, -3.73000001907349, 8.0, 33.0, , 0.0, 103.186096191406 -c1ccc(cc1)C1(CC1C1=NCCN1)c1ccccc1, 38.0, 0.0, 6.0, -0.870899975299835, 1.0, 0.0, 12.0, 3.0, 3.22000002861023, 0.758466839790344, 7.10400009155273, 1.0, 23.0, , 12.0, 28.9328994750977 -CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12, 68.0, 8.0, 4.0, 1.06379997730255, 0.0, 4.0, 0.0, 7.0, 3.66000008583069, 1.1316704750061, 4.77500009536743, 1.0, 32.0, , 0.0, 111.456298828125 -OCCC(=C(C)N(CO)Cc1cnc(C)[nH]c1=N)SSCC1CCCO1, 58.0, 13.0, 3.0, -1.28589999675751, 0.0, 5.0, 0.0, 10.0, 2.33999991416931, 1.65353882312775, 0.995000004768372, 5.0, 27.0, , 0.0, 103.943397521973 -O=C1CC[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1C2(CCN3C)c45, 40.0, 0.0, 8.0, -1.02610003948212, 0.0, 0.0, 6.0, 0.0, 2.89000010490417, 1.05288124084473, 0.907000005245209, 1.0, 25.0, , 6.0, 53.2988014221191 -Clc1ccc(COC(Cn2cncc2)c2ccc(Cl)cc2Cl)c(Cl)c1, 39.0, 4.0, 6.0, 2.80909991264343, 0.0, 2.0, 17.0, 6.0, 2.67000007629395, 7.89104270935059, 4.91099977493286, 1.0, 27.0, , 12.0, 39.8017997741699 -Clc1ccc(cc1)C(C)(O)CC(C)(C)O, 32.0, 8.0, 6.0, 0.634800016880035, 0.0, 5.0, 6.0, 3.0, 2.45000004768372, 0.402971029281616, 2.85199999809265, 2.0, 15.0, , 6.0, 37.4137001037598 -OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(C)c(C)cc2nc2c(O)nc(=O)nc12, 53.0, 9.0, 8.0, -1.96640002727509, 1.0, 5.0, 6.0, 5.0, 2.23000001907349, 3.86672902107239, -1.49899995326996, 8.0, 29.0, , 6.0, 69.3387985229492 -O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)c1ccccc1C(=O)O, 40.0, 4.0, 27.0, -1.22049999237061, 0.0, 0.0, 17.0, 7.0, 2.23000001907349, 1.48962020874023, 3.04699993133545, 4.0, 29.0, , 17.0, 33.5959014892578 -COc1ccccc1O, 17.0, 2.0, 8.0, -0.512099981307983, 0.0, 0.0, 6.0, 1.0, 2.00999999046326, 0.262246400117874, 1.38900005817413, 1.0, 9.0, , 6.0, 9.88039970397949 -O[C@@H]1CC[C@H](CC1)NCc1cc(Br)cc(Br)c1N, 36.0, 2.0, 7.0, -1.09420001506805, 0.0, 0.0, 6.0, 3.0, 2.33999991416931, 1.1972736120224, 2.5239999294281, 3.0, 19.0, , 6.0, 50.4393005371094 -COc1ccc2[nH]cc(CCN=C(C)O)c2c1, 32.0, 6.0, 8.0, -0.0804999992251396, 0.0, 2.0, 10.0, 4.0, 2.45000004768372, 0.00648025004193187, 1.87199997901917, 2.0, 18.0, , 6.0, 30.1937999725342 -OCC1OC(OC2[C@H](N)C[C@H](N)C(O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)C3O)[C@@H]2O)[C@H](O)[C@@H](N)[C@@H]1O, 69.0, 2.0, 0.0, -7.49370002746582, 2.0, 0.0, 0.0, 6.0, 1.78999996185303, 56.1555404663086, -5.48600006103516, 11.0, 35.0, , 0.0, 104.180702209473 -COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)/C(=N/N=C(O)c1ccccc1)/C, 82.0, 6.0, 19.0, -3.67020010948181, 1.0, 0.0, 18.0, 6.0, 3.76999998092651, 13.4703683853149, 2.89499998092651, 6.0, 52.0, , 18.0, 93.3191986083984 -OC(=N)[C@@H]1CCCN1C(=O)[C@@H](N=C(O)[C@@H]1CCC(=N1)O)Cc1cnc[nH]1, 47.0, 7.0, 3.0, -1.9128999710083, 0.0, 3.0, 5.0, 7.0, 2.11999988555908, 3.65918636322021, -0.638000011444092, 6.0, 28.0, , 0.0, 65.2871017456055 -COC1[C@@H](O)C[C@H](OC2[C@@H](O)C[C@H](OC3C(O)C[C@H](O[C@H]4CCC5(C)[C@H](CCC6[C@@H]5C[C@@H](O)C5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C, 122.0, 2.0, 5.0, -3.269700050354, 1.0, 0.0, 0.0, 8.0, 4.53999996185303, 10.6909379959106, 2.26399993896484, 5.0, 63.0, , 0.0, 189.215194702148 -OCC1OC(OC2[C@H](N)C[C@H](N)C(O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)C3N)[C@@H]2O)[C@H](O)[C@@H](N)[C@@H]1O, 70.0, 2.0, 0.0, -7.78329992294312, 2.0, 0.0, 0.0, 6.0, 1.78999996185303, 60.5797576904297, -5.55299997329712, 11.0, 35.0, , 0.0, 105.838203430176 -[Br-].CC(=O)O[C@H]1C[C@@H]2CCC3[C@H](CC[C@@]4(C)[C@H]3CC(C4OC(=O)C)[N+]3(C)CCCCC3)C2(C)CC1N1CCCCC1, 98.0, 4.0, 3.0, , 1.0, 2.0, 0.0, 6.0, 4.42999982833862, , 7.6269998550415, 0.0, 45.0, , 0.0, -OC(COc1cccc2C[C@@H](O)[C@@H](O)Cc12)CNC(C)(C)C, 49.0, 10.0, 7.0, -0.925000011920929, 0.0, 3.0, 6.0, 6.0, 2.77999997138977, 0.855624973773956, 1.77400004863739, 4.0, 23.0, , 6.0, 61.4622993469238 -OC(CCN1CCCCC1)(c1ccccc1)C12CCC(C=C1)C2, 52.0, 4.0, 6.0, -1.4180999994278, 1.0, 3.0, 6.0, 5.0, 3.54999995231628, 2.01100754737854, 5.23600006103516, 1.0, 26.0, , 6.0, 63.3623008728027 -CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(cc1)S(=O)(=O)[O-], 48.0, 6.0, 10.0, -0.563499987125397, 0.0, 2.0, 12.0, 4.0, 2.77999997138977, 0.317532241344452, 4.76399993896484, 0.0, 24.0, , 12.0, 48.8389015197754 -CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@@H](C[C@H]1C(=O)O)C1CCCCC1)C(C)C, 85.0, 19.0, 6.0, -2.26029992103577, 2.0, 4.0, 6.0, 16.0, 3.76999998092651, 5.10895586013794, 8.34000015258789, 1.0, 41.0, , 6.0, 105.54460144043 -CCOC(=O)c1cncn1C(C)c1ccccc1, 34.0, 5.0, 8.0, 0.275700002908707, 0.0, 2.0, 11.0, 5.0, 2.55999994277954, 0.07601048797369, 3.86700010299683, 1.0, 19.0, , 11.0, 28.4768009185791 -CCOC(=O)c1ccc(N)cc1, 23.0, 5.0, 10.0, -0.488299995660782, 0.0, 2.0, 6.0, 3.0, 2.11999988555908, 0.23843689262867, 1.74699997901917, 1.0, 12.0, , 6.0, 20.5042991638184 -CCCCN=C(O)NS(=O)(=O)c1ccc(N)cc1, 35.0, 11.0, 14.0, -1.98689997196198, 0.0, 4.0, 6.0, 6.0, 1.89999997615814, 3.94777154922485, 1.7960000038147, 3.0, 18.0, , 6.0, 40.0885009765625 -C#C[C@]1(O)CC[C@H]2C3CCC4=C[C@@H](O)CCC4[C@H]3CCC12C, 50.0, 2.0, 2.0, 0.487399995326996, 0.0, 2.0, 0.0, 0.0, 3.44000005722046, 0.237558767199516, 3.51699995994568, 2.0, 25.0, , 0.0, 83.4682006835938 -CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F, 63.0, 13.0, 14.0, 0.78659999370575, 2.0, 4.0, 16.0, 11.0, 3.54999995231628, 0.618739545345306, 8.51599979400635, 1.0, 35.0, , 14.0, 67.0183029174805 -C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl, 30.0, 4.0, 10.0, 1.53719997406006, 0.0, 3.0, 6.0, 4.0, 2.23000001907349, 2.36298394203186, 3.57399988174438, 1.0, 18.0, , 6.0, 46.5279006958008 -OCCN(CC)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C, 55.0, 8.0, 6.0, -0.518999993801117, 0.0, 2.0, 11.0, 8.0, 2.77999997138977, 0.269360989332199, 2.73900008201599, 2.0, 30.0, , 6.0, 68.3427963256836 -CC(=CCN1CCC2(C)[C@@H](C)[C@H]1Cc1ccc(O)cc21)C, 48.0, 5.0, 7.0, 1.80550003051758, 0.0, 4.0, 6.0, 2.0, 3.32999992370605, 3.25983023643494, 4.09100008010864, 1.0, 23.0, , 6.0, 64.3627014160156 -Clc1ccc2N=C(O)C(O)N=C(c3ccccc3Cl)c2c1, 31.0, 0.0, 17.0, 0.97869998216629, 0.0, 0.0, 12.0, 1.0, 2.45000004768372, 0.957853674888611, 4.03900003433228, 2.0, 23.0, , 12.0, 32.0710983276367 -CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(=O)C, 45.0, 6.0, 15.0, 0.302899986505508, 0.0, 3.0, 12.0, 5.0, 3.10999989509583, 0.091748408973217, 3.86299991607666, 0.0, 25.0, , 12.0, 48.089298248291 -OCC1OC(OC2[C@H](O)C(N)CC(N)[C@@H]2OC2O[C@@H](CO)[C@@H](O)C[C@H]2N)[C@H](O)[C@@H]1O[C@@H]1OC(CN)[C@H](OC2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)C1N, 107.0, 2.0, 0.0, -10.5437002182007, 3.0, 0.0, 0.0, 12.0, 2.11999988555908, 111.169609069824, -8.64099979400635, 15.0, 56.0, , 0.0, 161.651397705078 -OC[C@@]1(O)OC[C@@H](O)[C@@H](O)C1O, 24.0, 2.0, 0.0, -2.56360006332397, 0.0, 0.0, 0.0, 1.0, 1.46000003814697, 6.57204484939575, -1.74000000953674, 5.0, 12.0, , 0.0, 36.3608016967773 -NC[C@@H]1CCC(N)[C@H](O1)OC1[C@@H](N)C[C@@H](N)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H]1O, 68.0, 2.0, 0.0, -7.33790016174316, 2.0, 0.0, 0.0, 6.0, 2.00999999046326, 53.8447761535645, -4.78000020980835, 9.0, 33.0, , 0.0, 99.7363967895508 -C[C@H](N)Cc1ccccc1, 23.0 23.0, 4.0 4.0, 6.0 6.0, -0.686600029468536 -0.686600029468536, 0.0 0.0, 3.0 3.0, 6.0 6.0, 2.0 2.0, 2.33999991416931 2.33999991416931, 0.4714195728302 0.4714195728302, 3.58200001716614 3.58200001716614, 1.0 1.0, 10.0 10.0, , 6.0 6.0, 18.3840999603271 18.3840999603271 -CCCCN=C(O)NS(=O)(=O)c1ccc(C)cc1, 36.0, 11.0, 13.0, -0.595000028610229, 0.0, 4.0, 6.0, 6.0, 2.11999988555908, 0.35402500629425, 3.35999989509583, 2.0, 18.0, , 6.0, 41.3684997558594 -CCC(c1ccccc1)c1c(=O)oc2ccccc2c1O, 39.0, 3.0, 9.0, -1.01750004291534, 1.0, 3.0, 12.0, 3.0, 3.10999989509583, 1.03530621528625, 6.26700019836426, 1.0, 23.0, , 12.0, 28.2590007781982 -CC1NCCOC1c1ccccc1, 28.0, 0.0, 6.0, -0.600799977779388, 0.0, 0.0, 6.0, 1.0, 2.45000004768372, 0.360960632562637, 2.8289999961853, 1.0, 14.0, , 6.0, 27.0380001068115 -CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1, 47.0, 5.0, 8.0, -1.5300999879837, 0.0, 2.0, 6.0, 7.0, 2.33999991416931, 2.34120607376099, -1.30200004577637, 3.0, 30.0, , 6.0, 74.5426025390625 -O=c1oc2ccccc2c(O)c1Cc1c(=O)oc2ccccc2c1O, 41.0, 0.0, 9.0, -1.43060004711151, 0.0, 0.0, 12.0, 2.0, 2.89000010490417, 2.04661631584167, 2.73000001907349, 2.0, 28.0, , 12.0, 36.617000579834 -CC1CCC(C(C)C)C(O)C1, 31.0, 2.0, 0.0, 0.656300008296967, 0.0, 0.0, 0.0, 1.0, 2.45000004768372, 0.430729687213898, 3.21099996566772, 1.0, 11.0, , 0.0, 44.9238014221191 -CCCC(C)(COC(=N)O)COC(=N)O, 33.0, 15.0, 4.0, 1.05949997901917, 0.0, 5.0, 0.0, 8.0, 1.78999996185303, 1.12254023551941, 2.97199988365173, 4.0, 14.0, , 0.0, 50.878101348877 -Clc1cccc(Cl)c1NC1=NCCN1, 23.0, 0.0, 10.0, 0.818099975585938, 0.0, 0.0, 6.0, 2.0, 1.89999997615814, 0.669287621974945, 2.39599990844727, 2.0, 15.0, , 6.0, 31.6685009002686 -Cn1n(c2ccccc2)c(=O)c(C(C)C)c1C, 37.0, 2.0, 10.0, -0.0901999995112419, 0.0, 0.0, 6.0, 2.0, 2.67000007629395, 0.00813603959977627, 3.37800002098083, 0.0, 18.0, , 6.0, 43.2221984863281 -CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1, 31.0, 5.0, 7.0, 1.30350005626678, 0.0, 3.0, 6.0, 3.0, 2.45000004768372, 1.69911229610443, 2.40300011634827, 1.0, 18.0, , 6.0, 44.8300018310547 -CCN(CC)C(=N[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)O, 50.0, 8.0, 9.0, 0.879700005054474, 0.0, 2.0, 10.0, 4.0, 3.10999989509583, 0.773872077465057, 3.21700000762939, 2.0, 28.0, , 6.0, 64.9317016601562 -OC1=N[C@@H]2CCC3C4CC[C@H](C(=NC(C)(C)C)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=C1, 63.0, 7.0, 5.0, 1.89079999923706, 1.0, 0.0, 0.0, 2.0, 3.54999995231628, 3.57512474060059, 5.31099987030029, 2.0, 30.0, , 0.0, 105.400901794434 -OC1=NC(=O)C(CC1)N1C(=O)c2ccccc2C1=O, 29.0, 0.0, 11.0, -2.01990008354187, 0.0, 0.0, 6.0, 1.0, 2.23000001907349, 4.07999610900879, 1.35500001907349, 1.0, 21.0, , 6.0, 36.3844985961914 -CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O, 55.0, 13.0, 6.0, -2.24340009689331, 1.0, 4.0, 6.0, 11.0, 2.89000010490417, 5.03284358978271, 4.14099979400635, 2.0, 28.0, , 6.0, 68.4225006103516 -[Cl-].CC(=O)OC(C)C[N+](C)(C)C, 30.0, 11.0, 3.0, , 0.0, 3.0, 0.0, 4.0, 1.89999997615814, , 0.875, 0.0, 10.0, , 0.0, -OC1=Nc2ccc(Cl)cc2C2(COCN2C1)c1ccccc1Cl, 37.0, 0.0, 9.0, 0.796500027179718, 0.0, 0.0, 12.0, 1.0, 2.67000007629395, 0.634412229061127, 4.0789999961853, 1.0, 26.0, , 12.0, 40.0358009338379 -OCCOCn1cnc2c(O)nc(=N)[nH]c12, 29.0, 5.0, 4.0, -1.3701000213623, 0.0, 2.0, 5.0, 4.0, 1.46000003814697, 1.87717401981354, -0.986999988555908, 6.0, 17.0, , 0.0, 37.6818008422852 -OC1COC(O)[C@H](O)[C@H]1O, 20.0, 0.0, 0.0, -2.00270009040833, 0.0, 0.0, 0.0, 0.0, 1.46000003814697, 4.01080751419067, -1.4539999961853, 4.0, 10.0, , 0.0, 29.9608993530273 -ClCCC(=C(c1ccc(OCCN(C)C)cc1)c1ccccc1)c1ccccc1, 57.0, 6.0, 21.0, 1.17499995231628, 1.0, 4.0, 18.0, 9.0, 3.99000000953674, 1.38062500953674, 10.4650001525879, 0.0, 31.0, , 18.0, 47.9929008483887 -CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1, 67.0, 3.0, 7.0, -0.731199979782104, 1.0, 3.0, 12.0, 10.0, 3.32999992370605, 0.534653425216675, 5.40000009536743, 1.0, 36.0, , 12.0, 78.8703002929688 -O=N(=O)OC[C@H](ON(=O)=O)[C@@H](CON(=O)=O)ON(=O)=O, 26.0, 20.0, 4.0, -0.134399995207787, 1.0, 4.0, 0.0, 11.0, 0.140000000596046, 0.018063360825181, 1.25600004196167, 0.0, 19.0, , 0.0, 33.1641998291016 -OC1=Nc2ccc(Cl)cc2[C@@]2(O[C@H](C)CN2C1)c1ccccc1, 40.0, 0.0, 9.0, 0.35249999165535, 0.0, 0.0, 12.0, 1.0, 2.89000010490417, 0.124256253242493, 4.86499977111816, 1.0, 26.0, , 12.0, 39.4804992675781 -C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N, 37.0, 6.0, 8.0, -1.63100004196167, 0.0, 2.0, 0.0, 7.0, 1.89999997615814, 2.66016101837158, -0.193000003695488, 4.0, 21.0, , 0.0, 74.236198425293 -CN(C)CCC1=C(C(C)c2ccccn2)c2ccccc2C1, 46.0, 5.0, 8.0, 1.15120005607605, 1.0, 2.0, 12.0, 5.0, 3.44000005722046, 1.3252614736557, 5.13700008392334, 0.0, 24.0, , 12.0, 44.470100402832 -CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2C3C[C@H](C)C4=CC(=O)C=CC4(C)[C@H]3[C@@H](O)CC12C, 62.0, 7.0, 6.0, -0.600799977779388, 0.0, 2.0, 0.0, 4.0, 3.44000005722046, 0.360960632562637, 1.83599996566772, 2.0, 33.0, , 0.0, 110.430603027344 -COC1CN(CCCOc2ccc(F)cc2)CCC1N=C(O)c1cc(Cl)c(N)cc1OC, 61.0, 4.0, 11.0, -0.594500005245209, 0.0, 3.0, 12.0, 9.0, 3.0, 0.353430241346359, 3.27300000190735, 2.0, 34.0, , 12.0, 69.7097015380859 -NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F, 41.0, 4.0, 15.0, -0.807500004768372, 0.0, 0.0, 12.0, 4.0, 1.78999996185303, 0.652056276798248, 3.48000001907349, 3.0, 29.0, , 12.0, 39.6470985412598 -Oc1ccccc1C(=O)Oc1ccccc1C(=O)O, 29.0, 3.0, 19.0, -0.79119998216629, 0.0, 0.0, 12.0, 4.0, 2.45000004768372, 0.625997424125671, 3.81100010871887, 2.0, 20.0, , 12.0, 16.0755996704102 -CC(C)(N)Cc1ccccc1, 26.0, 5.0, 6.0, 0.165399998426437, 0.0, 3.0, 6.0, 2.0, 2.45000004768372, 0.0273571591824293, 3.99900007247925, 1.0, 11.0, , 6.0, 22.7446994781494 -ICCC1OCC(CO)O1, 21.0, 3.0, 0.0, 0.480199992656708, 0.0, 2.0, 0.0, 3.0, 1.67999994754791, 0.230592042207718, 0.782999992370605, 1.0, 10.0, , 0.0, 43.3726005554199 -Fc1nc(N)c2ncn(C3OC(COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2n1, 37.0, 6.0, 9.0, -2.11199998855591, 1.0, 0.0, 10.0, 4.0, 1.01999998092651, 4.46054410934448, -3.08800005912781, 6.0, 26.0, , 6.0, 45.9729995727539 -COc1c(OC)cc(cc1OC)C(=O)N1CCOCC1, 39.0, 2.0, 12.0, -0.897899985313416, 0.0, 0.0, 6.0, 5.0, 2.33999991416931, 0.806224405765533, 0.232999995350838, 0.0, 21.0, , 6.0, 49.8568000793457 -ClC(Cl)(Cl)COP(=O)(O)O, 14.0, 10.0, 5.0, 1.30369997024536, 0.0, 2.0, 0.0, 3.0, 0.800000011920929, 1.69963371753693, 0.108000002801418, 2.0, 9.0, , 0.0, 38.5150985717773 -OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F, 30.0, 3.0, 16.0, 0.437900006771088, 1.0, 0.0, 12.0, 4.0, 2.33999991416931, 0.191756412386894, 5.47900009155273, 2.0, 21.0, , 12.0, 16.9538993835449 -CCCN=C(O)NS(=O)(=O)c1ccc(Cl)cc1, 30.0, 10.0, 13.0, -0.204699993133545, 0.0, 3.0, 6.0, 5.0, 1.78999996185303, 0.0419020913541317, 2.3529999256134, 2.0, 17.0, , 6.0, 38.5704002380371 -NCC(=O)O, 10.0, 5.0, 3.0, -1.19149994850159, 0.0, 2.0, 0.0, 1.0, 1.35000002384186, 1.41967225074768, -3.34999990463257, 2.0, 4.0, , 0.0, 16.0034008026123 -OC(=O)[C@@H]1CCCN(CCC=C(c2sccc2C)c2sccc2C)C1, 50.0, 4.0, 12.0, 2.08049988746643, 0.0, 4.0, 10.0, 6.0, 3.10999989509583, 4.32848024368286, 4.01200008392334, 1.0, 27.0, , 10.0, 73.840202331543 -O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3C)c45, 41.0, 0.0, 8.0, -1.46519994735718, 0.0, 0.0, 6.0, 0.0, 2.77999997138977, 2.14681100845337, -0.00300000002607703, 2.0, 26.0, , 6.0, 55.3636016845703 -COS(=O)(=O)[O-].OC(CN1CC[N+](C)(C)CC1)(C1CCCCC1)c1ccccc1, 65.0, 6.0, 6.0, -3.65680003166199, 0.0, 2.0, 6.0, 5.0, 2.89000010490417, 13.3721866607666, 2.39400005340576, 1.0, 30.0, , 6.0, 78.8497009277344 -NN=c1[nH]ncc2ccccc12, 22.0, 2.0, 11.0, -1.48090004920959, 0.0, 0.0, 6.0, 0.0, 1.89999997615814, 2.19306492805481, 1.80900001525879, 3.0, 13.0, , 6.0, 21.9948997497559 -CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O, 53.0, 0.0, 10.0, -1.07459998130798, 1.0, 0.0, 12.0, 3.0, 3.32999992370605, 1.15476512908936, 5.77199983596802, 1.0, 30.0, , 12.0, 54.7722015380859 -CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1, 31.0, 9.0, 7.0, 1.44589996337891, 0.0, 3.0, 6.0, 5.0, 2.33999991416931, 2.09062671661377, 3.21000003814697, 0.0, 16.0, , 6.0, 37.2849006652832 -CCn1nc(C(=O)O)c(=O)c2cc3OCOc3cc12, 31.0, 2.0, 12.0, -1.01789999008179, 0.0, 2.0, 6.0, 2.0, 2.00999999046326, 1.03612041473389, 0.680999994277954, 1.0, 21.0, , 6.0, 39.548698425293 -OCC1O[C@@H](n2cnc(n2)C(=O)N)[C@H](O)[C@@H]1O, 29.0, 2.0, 3.0, -2.16400003433228, 0.0, 0.0, 5.0, 3.0, 1.35000002384186, 4.68289613723755, -3.04399991035461, 6.0, 18.0, , 0.0, 37.7358016967773 -CCCCC(=O)O[C@@]1(CC[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)C, 73.0, 7.0, 6.0, -0.599300026893616, 0.0, 5.0, 0.0, 9.0, 3.76999998092651, 0.359160482883453, 3.46300005912781, 1.0, 38.0, , 0.0, 126.34529876709 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0.0, 0.0, 0.0, 1.35000002384186, 0.0928420871496201, -0.646000027656555, 4.0, 9.0, , 0.0, 26.8586006164551 -CN(C)c1nc(nc(n1)N(C)C)N(C)C, 33.0, 3.0, 9.0, 0.653400003910065, 0.0, 0.0, 6.0, 3.0, 1.78999996185303, 0.42693156003952, 0.284999996423721, 0.0, 15.0, , 6.0, 42.8741989135742 -CC(=O)O[C@H]1CCC2(C)C(=CCC3[C@@H]2CCC2(C)C(=O)CC[C@@H]32)C1, 54.0, 4.0, 3.0, 0.554099977016449, 0.0, 2.0, 0.0, 2.0, 3.44000005722046, 0.3070268034935, 3.77500009536743, 0.0, 27.0, , 0.0, 91.5783004760742 -OC1=Nc2ccc(cc2C(=NC1)c1ccccc1Cl)N(=O)=O, 32.0, 2.0, 20.0, 0.308699995279312, 0.0, 0.0, 12.0, 2.0, 2.33999991416931, 0.0952956900000572, 3.76200008392334, 1.0, 24.0, , 12.0, 28.1429004669189 -CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1, 85.0, 14.0, 13.0, -0.487899988889694, 2.0, 10.0, 12.0, 17.0, 3.99000000953674, 0.238046407699585, 9.38500022888184, 0.0, 44.0, , 12.0, 100.652099609375 -CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C\C=C\3/C[C@@H](O)C[C@H](O)C3=C)/CCCC12C, 73.0, 8.0, 6.0, 1.19379997253418, 1.0, 7.0, 0.0, 6.0, 4.21000003814697, 1.4251583814621, 8.71000003814697, 2.0, 31.0, , 0.0, 118.465599060059 -CNCCCN1c2ccccc2CCc2ccccc12, 42.0, 5.0, 13.0, -0.444900006055832, 1.0, 3.0, 12.0, 4.0, 3.22000002861023, 0.19793601334095, 5.00500011444092, 1.0, 22.0, , 12.0, 33.961498260498 -CCCCC(C)(O)C/C=C/C1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC, 65.0, 10.0, 3.0, -2.08550000190735, 1.0, 8.0, 0.0, 14.0, 3.32999992370605, 4.34931039810181, 3.56699991226196, 2.0, 27.0, , 0.0, 96.8757019042969 -NCCOCC1=C(C(=O)OCC)C(C(=C(C)N1)C(=O)OC)c1ccccc1Cl, 53.0, 5.0, 11.0, -0.116200000047684, 0.0, 2.0, 6.0, 10.0, 2.77999997138977, 0.0135024404153228, 3.24799990653992, 2.0, 29.0, , 6.0, 83.3964004516602 -Cl.Cl.CC[N+](CC)(CCN=C([O-])C(=NCC[N+](CC)(CC)Cc1ccccc1Cl)[O-])Cc1ccccc1Cl, 80.0, 22.0, 6.0, -1.8860000371933, 2.0, 2.0, 12.0, 15.0, 3.44000005722046, 3.55699610710144, 6.93200016021729, 0.0, 37.0, , 12.0, 91.4899978637695 -OC(=N)c1cnccn1, 14.0, 3.0, 9.0, -0.0816000029444695, 0.0, 0.0, 6.0, 1.0, 1.57000005245209, 0.00665856013074517, 0.0350000001490116, 2.0, 9.0, , 6.0, 8.47640037536621 -[Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C, 39.0, 3.0, 16.0, , 0.0, 0.0, 16.0, 2.0, 2.67000007629395, , 3.73300004005432, 0.0, 22.0, , 14.0, -COc1cnc(nc1)NS(=O)(=O)c1ccc(N)cc1, 31.0, 4.0, 18.0, -1.73819994926453, 0.0, 0.0, 12.0, 4.0, 1.78999996185303, 3.02133917808533, 0.296000003814697, 2.0, 20.0, , 12.0, 22.679500579834 -CC(=O)Oc1ccc(cc1)C1(c2ccc(cc2)OC(=O)C)C(=Nc2ccccc12)O, 49.0, 4.0, 9.0, -0.61379998922348, 1.0, 2.0, 18.0, 6.0, 3.44000005722046, 0.376750439405441, 5.90100002288818, 1.0, 33.0, , 18.0, 34.5290985107422 -CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1, 47.0, 7.0, 7.0, -1.31040000915527, 0.0, 2.0, 10.0, 5.0, 2.67000007629395, 1.71714818477631, 1.82099997997284, 2.0, 25.0, , 6.0, 52.6473999023438 -OC(=O)CCC(=O)O[C@H]1CCC2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@@]32C)C(=O)O)C1(C)C, 91.0, 8.0, 4.0, 1.88209998607635, 1.0, 4.0, 0.0, 6.0, 4.42999982833862, 3.54230046272278, 6.85500001907349, 2.0, 45.0, , 0.0, 154.325103759766 -OCC1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O, 45.0 45.0, 2.0 2.0, 0.0 0.0, -4.26030015945435 -4.26030015945435, 2.0 2.0, 0.0 0.0, 0.0 0.0, 4.0 4.0, 1.57000005245209 1.57000005245209, 18.1501560211182 18.1501560211182, -3.66300010681152 -3.66300010681152, 8.0 8.0, 24.0 24.0, , 0.0 0.0, 68.3367004394531 68.3367004394531 -CCC(C(C)CC)C(=NC(=N)O)O, 31.0, 13.0, 6.0, -0.775699973106384, 0.0, 6.0, 0.0, 5.0, 2.00999999046326, 0.601710498332977, 2.5789999961853, 3.0, 12.0, , 0.0, 46.5313987731934 -CCOC(=O)C1(CCN(C)CC1)c1ccccc1, 39.0, 5.0, 6.0, 0.541700005531311, 0.0, 2.0, 6.0, 4.0, 2.77999997138977, 0.293438881635666, 3.83100008964539, 0.0, 19.0, , 6.0, 45.8254013061523 -CC(=Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C)O, 38.0, 4.0, 21.0, -0.244000002741814, 1.0, 2.0, 12.0, 6.0, 2.67000007629395, 0.0595359988510609, 4.50699996948242, 1.0, 24.0, , 12.0, 31.9085998535156 -Cl.O=NC=c1ccccn1C, 24.0, 3.0, 5.0, 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27.0, 0.0, 7.0, 1.02419996261597, 0.0, 0.0, 12.0, 2.0, 2.45000004768372, 1.0489856004715, 3.3840000629425, 2.0, 18.0, , 12.0, 20.9613990783691
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