STRUCTURE_SMILES,-log10(Dose_MRDD_mmol)
C1=C(OC)C=C3C(=C1)N(C(=O)C2=CC=C(Cl)C=C2)C(C)=C3CC(=O)OCC(O)=O,2.141788004617517
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CC(=O)NO,0.6527302746151933
C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(C(C)=O)=C4,1.6144334329127077
[Na+].O=S(=O)([N-]C(C)=O)c1cc(N)ccc1S(=O)(=O)c2ccc(N)cc2,0.7684925795831592
C1(I)=CC(I)=C(NC(C)=O)C(I)=C1C(O)=O,0.7457477778244346
CC(=O)N[C@@H](CS)C(=O)O,1.2127065825032206
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C(=CCN1CCCC1)(C2=CC=C(C)C=C2)C3=CC=CC(C=CC(O)=O)=N3,2.8153985026646655
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COC(=O)NC=1Nc2ccc(cc2N=1)SCCC,1.2999370075821115
OC(C1=CC=C(C(=C1)CO)O)CNC(C)(C)C,2.652240533845308
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C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl,2.132651132189588
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OC(P(O)(O)=O)(CCCN)P(O)(O)=O,2.5722409929727585
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[Cl-].[Cl-].Clc2ccccc2C[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC,2.5615231848433226
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OC(=O)CCCCCN,-0.1831815714434616
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C1(Cl)=CC=C3C(=C1)N=CC=C3NC2=CC(CN(CC)CC)=C(O)C=C2,2.028836380990014
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C1=CC=CC(CC(N)C)=C1,2.130996671261989
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C2(N)C(=O)NC=C(C1=CC=NC=C1)C=2,2.3972398482883204
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CCC(C)CON=O,1.3697587201579173
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O[C@@H]3C\C4=C\C[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)[C@@]4(C)CC3,2.0651168680024248
C3=CC=C(C2(C(=O)OCC)CCN(CCC1=CC=C(N)C=C1)CC2)C=C3,2.024677826444001
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OC1=C(O)C=CC2=C1C4=C3[C@@](N(C)CCC3=CC=C4)([H])C2,2.2043188478919276
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[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(cc1OC)CC5c6cc(OC)c(OC)cc6CC[N+]5(C)CCC(=O)OCCCCCOC(=O)CC[N+]3(C)CCc4cc(OC)c(OC)cc4C3Cc2ccc(OC)c(OC)c2,3.3956685137887854
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CC(=O)OC[C@H]2O[C@@H](N1\N=C/C(=O)NC1=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O,0.33927541962464586
C1=CC=C3C(=C1)C(=C2CCN(C)CC2)C4=C(CC3)C=CC=N4,3.9405554891598005
[O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O,1.7439212871348895
C1=CC=C4C(=C1)C(=O)N(C2CCCN(C)CC2)N=C4CC3=CC=C(Cl)C=C3,3.458096266123619
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C(=O)(O)CC(C1=CC=C(Cl)C=C1)CN,2.2058731685493775
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C1(=O)C(CC)(CC)C(=O)NC(=O)N1,1.2652718953441575
OC(C(=O)OCCN(CC)CC)(C1=CC=CC=C1)C2=CC=CC=C2,3.3390104964209417
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]3CCc2ccccc2N(CC(O)=O)C3=O,2.504015331675657
C2CCCCCC2(CC1=CC=CC=C1)OCCCN(C)C,1.4615818661101296
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[O-][N+](=O)c1cccc(c1)[C@@H]/2C(\C(=O)OC)=C(\C)NC(\C)=C\2C(=O)O[C@@H]4CCCN(Cc3ccccc3)C4,3.579922988444866
C2(OC(C)=O)=CC=CC=C2C(=O)OC1=CC=C(NC(C)=O)C=C1,0.37211526897607644
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C1(O)=C(O)C=CC(CNNC(=O)C(N)CO)=C1O,1.8878996698834123
C1=CC=C3C(=C1)OC(CC)=C3C(=O)C2=CC(Br)=C(O)C(Br)=C2,1.9284812482799645
C1=CC(N)=CC=C1C(=O)OCC,2.1388061877977287
C1=CC=C2C(=C1)C3(CNC)C4=C(C2CC3)C=CC=C4,2.396809651227313
C1(NCCCC)=CC=C(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C=C1,1.7808513315477335
C[C@H](N(C)CC2=CC=CC=C2)CC1=CC=CC=C1,1.9811031123319063
C1(OC)=C(OC)C=C2C(=C1)C3N(CC2)CC(C(=O)N(CC)CC)C(OC(C)=O)C3,2.986782342135607
C1(S(N)(=O)=O)=C(Cl)C=C3C(=C1)S(=O)(=O)NC(CSCC2=CC=CC=C2)=N3,2.112976536042753
CN1[C@H]2C[C@@H](OC(C4=CC=CC=C4)C3=CC=CC=C3)C[C@H]1CC2,3.4877452562084224
OCC1=CC=CC=C1,1.3350075255274156
C[N+](C)(Cc1ccccc1)CCOc2ccccc2,0.7887187480503306
C[N+](C)(Cc1ccccc1)CCOc2ccccc2.[O-]C(=O)c1cc2ccccc2cc1O,1.026791018862959
N(CC(N1CCCC1)COCC(C)C)(CC2=CC=CC=C2)C3C=CC=CC=3,1.739995020265316
CC2(C)CCCC(\C)=C2\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(/C)CCCC1(C)C,4.0309012354023315
C1=CC=CC(CCNC)=N1,2.2310688811090422
[O-]C(=O)C[N+](C)(C)C,1.148083723087149
F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](CO)=O)(O)[C@@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,3.417705316990685
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CC(C)C(=O)O[C@]4(C(=O)COC(C)=O)[C@@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,3.5268453002172913
F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@](CO)=O)(OC(C5=CC=CC=C5)=O)[C@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,3.519886703272275
CCC(=O)OCC(=O)[C@@]4(OC(=O)CCC)[C@@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,3.5387531139938937
F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](COC(CC)=O)=O)(OC(CC)=O)[C@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,3.5268453002172913
F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](CO)=O)(OC(CCCC)=O)[C@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,3.5020422603794175
C2CC2COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,2.6636172467829105
C1(CCN)C=CNN=1,2.346920160293071
NC(=O)OC(C)C[N+](C)(C)C.[Cl-],1.7713051019894899
C1=CC=CC(CNC(NC)=NC)=C1,1.7261326995633293
O=S(=O)(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F)c2ccc(F)cc2,2.713200392283713
O=C1N[C@@H]2[C@H](CCCCC(O)=O)SC[C@@H]2N1,4.865498147887197
C4=CC(C(O)(CCN1CCCCC1)C23CCC(C=C2)C3)=CC=C4,3.1923737616418464
C3=CC(C(C1=CC=C(OC(C)=O)C=C1)C2=CC=C(OC(C)=O)C=C2)=NC=C3,3.1600368434233457
C1=CC(COCCOC(C)C)=CC=C1OCC(O)CNC(C)C,2.990030754548809
C(=O)(OC2=C(OC(=O)C1=CC=C(C)C=C1)C=CC(C(O)CNC(C)(C)C)=C2)C3C=CC(C)=CC=3,4.096016504305279
C2=CC(OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1)=C3C(=C2)NC(C)=C3,4.357615384620162
Brc1ccccc1C[N+](C)(C)CC.[O-]S(=O)(=O)c1ccc(C)cc1,1.9184047386094092
C2(Br)=CC(Br)=C(N)C(CN(C)C1CCCCC1)=C2,2.6722479869910845
BrC=7Nc1cccc\6c1C=7C[C@@H]2C/6=C/[C@H](CN2C)C(=O)N[C@@]3(O[C@]5(O)N(C3=O)[C@@H](CC(C)C)C(=O)N4CCC[C@H]45)C(C)C,2.5932558808331376
C2=CC(C(OCCN(C)C)C1=CC=C(Br)C=C1)=CC=C2,2.1261324467090117
BrC(Br)Br,1.0047178197401174
C3=C(Br)C=CC(C2(O)CCN(CCCC(=O)C1=CC=C(F)C=C1)CC2)=C3,2.7029301183917283
C2=CC(C(C1=CC=C(Br)C=C1)CCN(C)C)=NC=C2,2.9020565761911734
C1=C(Br)SC3=C1C(C2=CC=CC=C2Cl)=NCC4N3C(C)=NN=4,4.9750168944935735
OCC1=C(C(=C(C(=C1)/N=N/C2=C3C=CC=CC3=C(C=C2)S(=O)(=O)[O-])O)/N=N/C4=C5C=CC=CC5=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+],2.6385292834168097
C4=C(Cl)C=CC(C(C1=CC=CC=C1)N3CCN(CC2=CC=C(C(C)(C)C)C=C2)CC3)=C4,2.238575990539679
C2CCCC(C1=C(Cl)C=C(C(=O)CCC(O)=O)C=C1)C2,1.1684580888108165
O=[C@](CO)[C@]([C@H]2C1)(O[C@@](CCC)([H])O2)[C@](C[C@@H]3O)(C)[C@@]1([C@@]([C@@]([C@](C)4C=C5)3[H])(CCC4=CC5=O)[H])[H],4.9975256101266385
C2(OC)=CC(OC)=CC(OC)=C2C(=O)CCCN1CCCC1,1.4876822467976252
C2=CC(N(C(=O)C(CCCC)C(=O)O)NC1=CC=CC=C1)=CC=C2,1.472343600276734
S(=O)(=O)(N)C2=C(OC1=CC=CC=C1)C(NCCCC)=CC(C(=O)O)=C2,3.3388810848226878
C1(OC)=C(OC)C=C3C(=C1)N=C(N2CCCN(C(=O)CCC)CC2)N=C3N,3.8732617384243673
C1=CC=CC(OCC(O)CNC(C)(C)C)=C1C#N,2.5708872648038867
O=C2C1=C(CCC2)C(OCC(O)CNC(C)(C)C)=CC=C1,3.0665276297368327
C2CN(CCCC)C(C(=O)NC1=C(C)C=CC=C1C)CC2,1.8860056990667728
C1(C)=CC=C(Cl)C(OCC(O)CNC(C)(C)C)=C1,1.610096422293305
CC(C)(C)[C@@](C)(O)[C@H]7C[C@]53CC[C@]7(OC)[C@@H]1Oc6c2c(C[C@H]5N(CC[C@@]123)CC4CC4)ccc6O,2.9431845728308845
C1=CC(Cl)=CC(C(=O)C(C)NC(C)(C)C)=C1,1.5046812665013816
C3C4(CC(=O)N(CCCCN2CCN(C1=NC=CC=N1)CC2)C3=O)CCCC4,2.586027919816598
O(S(=O)(=O)C)CCCCOS(=O)(C)=O,3.2676159447543345
C1(=O)C(C(C)CC)(CC)C(=O)NC(=O)N1,2.025808781963953
C2(C1=CC=CC=C1)N=C(NCCN(CCCC)CCCC)ON=2,1.8982329216416494
C1(=O)C(CC=C)(CC(C)C)C(=O)NC(=O)N1,1.6517747255878852
C1=CC=C3C(=C1)N(CCCN2CCN(C)CC2)C4=C(S3)C=CC(C(=O)CCC)=C4,2.389630159382871
C1(S(N)(=O)=O)=C(Cl)C=C2C(=C1)S(=O)(=O)NC(CC(C)C)N2,3.150873594559919
Oc3ccc4C[C@H]1N(CC[C@@]2(CCCC[C@@]12O)c4c3)CC5CCC5,3.0886476061983084
C1(CC(C)CN(C)C)C3=C(CCC2=C1C=CC=C2)C=CC=C3,2.069587859698286
O=C(O[C@@H]2C[C@@H](CC3)[N@@+](CCC4=CC=C(OCCCC)C=C4)(C)[C@H]3C2)[C@H](CO)C1=CC=CC=C1.[Br-],3.0386481339048075
CC(C)(C)c1cc(O)ccc1O,2.9196454439322936
OC[C@H](c1ccccc1)C(=O)O[C@@H]2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)[N+]3(C)CCCC.[Br-],2.519967267674888
CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4N\C=C(\C[C@H]2N(C1)CC=C)c34,4.353728053558307
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O[C@@H]1C/C(C(=C)CC1)=C/C=C3\CCC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)(C)O,5.080306886711935
O[C@@H]3C\C(=C\C=C2/CCC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCCC(C)(C)O)C(=C)[C@@H](O)C3,6.920787268019991
C[C@]43CCC(=O)\C=C4\C[C@H](C)[C@@H]1[C@@H]3CC[C@]2(C)[C@@](C)(O)CC[C@@H]12,1.8013729446866518
C1=C(OC)C(OC)=C2C(=C1)CC3N(C2)CCC4=C3C=C5C(=C4)OCO5,1.008248461314933
OC(=O)c4cccc5nc(OCC)n(Cc1ccc(cc1)c2ccccc2C\3=N\N=N/N/3)c45,3.21738929703769
OC(=O)CC[C@]2(O)CC[C@H]3[C@@H]4\C=C/C1=C/C(=O)CC[C@]1(C)[C@H]4CC[C@]23C,1.430602628706171
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CCC(C)C(C(=O)NC(N)=O)CC,1.4459737586222428
C2=CC=CC=C2C1(C(=O)OCCN(CC)CC)CCCC1,1.7625472504299726
NC(=O)OCC[N+](C)(C)C.[Cl-],3.4374902760045303
C1=CC=C2C(=C1)N(C(N)=O)C3=C(C=C2)C=CC=C3,0.9468947465443188
[Na+].NC(=O)N\N=C1/C=C\2/CC(N(C)C/2=C\C1=O)S([O-])(=O)=O,2.0311025458842606
OC(=O)CCC(=O)O[C@H]3CC[C@]2(C)[C@H]4C(=O)/C=C1/[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]1(C)[C@]4(C)CC[C@H]2C3(C)C)C(O)=O,2.0574809378621848
C2=CC=CC=C2C1(C(=O)OCCOCCN(CC)CC)CCCC1,2.2220203141599875
Oc1ccc(C[C@](C)(NN)C(O)=O)cc1O,2.4339036583357205
C1(=S)N(C)C=CN1C(=O)OCC,2.2700531413023803
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BrC(C(=O)NC(=O)N)(CC)CC,1.152204642053282
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N(C(=O)NCCCl)(N=O)CCCl,3.409870027869596
C[N+](C)(C)CC(O)CC([O-])=O,0.9846456027634248
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C1=CC(OCC(O)CNC(C)(C)C)=C2C(=C1)NC(=O)CC2,3.243221327603083
C1C=CC2=C(C=1)C4=C(N2)C=CC=C4OCC(O)CNCCOC3=C(OC)C=CC=C3,2.988896972741448
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[Na+].O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)[C@H](OC=O)c2ccccc2)CSc4nnnn4C)C([O-])=O,0.7096892937228007
[H][C@]1(NC([C@H](N)C4=CC=C(O)C=C4)=O)[C@]2([H])N(C(C(O)=O)=C(CSC3=CNN=N3)CS2)C1=O,1.4423978200410188
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cn2cnnn2)CSc4nnc(C)s4)C(O)=O,0.8334148952783953
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O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)CSc4nc(C)c(CC(O)=O)s4)C(O)=O,1.2444656854560427
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)[C@H](O)c2ccccc2)CSc4nnnn4CS(O)(=O)=O)C(O)=O,1.511736039949998
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O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2ccccc2CN)CSc4nnnn4CC(O)=O)C(O)=O,1.193186492695276
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O=C1[C@](NC(C3S\C(S3)=C(C(O)=O)/C(N)=O)=O)(OC)[C@]2([H])N1C(C(O)=O)=C(CSC4=NN=NN4C)CS2,0.9360092716631125
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2csc(N)n2)CSc4nnnn4CCN(C)C)C(O)=O,0.7206785910154935
O=C1[C@](NC(CC3=CC=CS3)=O)(OC)[C@]2([H])N1C(C(O)=O)=C(COC(N)=O)CS2,0.3298574390538445
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)COC)C(O)=O,1.6308907875293448
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2csc(N)n2)COC)C(=O)OC(C)OC(=O)OC(C)C,1.7463205686883458
N/31[C@@H]([C@@H](C1=O)NC([C@H](N)c2ccc(cc2)O)=O)SCC(=C\3C(=O)O)\C=C/C,1.3677079819497728
O=C1N(C(C(O)=O)=C(OC)CS2)[C@@]2([H])[C@@]([H])1NC([C@H](N)C3=CCC=CC3)=O,1.0403292538308355
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O=C1[C@@H](NC(/C(C4=CSC(N)=N4)=N/OC(C)(C)C(O)=O)=O)[C@]2([H])N1C(C([O-])=O)=C(C[N+]3=CC=CC=C3)CS2,0.6137989806242472
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O=C3N1/C(=C\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)C(O)=O,0.5836553028715568
N1\2C(=O)[C@H]([C@H]1SC/C(=C/2C(=O)O)CS/C3=N/C(C(=N/N3C)\O)=O)NC(C(\c4nc(N)sc4)=N/OC)=O,0.9198383068552766
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2ccco2)COC(N)=O)C(O)=O,1.4050437587697306
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2ccco2)COC(N)=O)C(=O)OC(C)OC(C)=O,1.4852575642621961
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2ccco2)COC(N)=O)C(=O)OC(C)OC(=O)C(C)(C)OC,1.532054957897276
C3(S(N)(=O)=O)=CC=C(N2N=C(C(F)(F)F)C=C2C1=CC=C(C)C=C1)C=C3,1.7572231981950408
C1(=C(C=CC(=C1)NC(N(CC)CC)=O)OCC(CNC(C)(C)C)O)C(C)=O,1.7550841152935117
O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)CC#N)COC(C)=O)C(O)=O,0.530614347506753
O=C3N1/C(=C(/C)CS[C@@H]1[C@@H]3NC(=O)[C@H](N)c2ccccc2)C(O)=O,0.7166900785482074
O=C1N(C(C(O)=O)=C(COC(C)=O)CS2)[C@@]2([H])[C@@]([H])1NC([C@H](N)C3=CC=CC=C3)=O,1.0854662490267413
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2cccs2)C[n+]4ccccc4)C([O-])=O,0.7944305397839324
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C(C1=CC=C(Cl)C=C1)(C2=CC=CC=C2)N3CCN(CCOCC(O)=O)CC3,1.3645150371588362
C[C@@H]3O[C@]1(CS3)C2CCN(CC2)C1.C[C@@H]6O[C@]4(CS6)C5CCN(CC5)C4.O.Cl.Cl,2.2126875988523014
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ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,3.1821466311681634
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C(O)(C(Cl)(Cl)Cl)OC(C)CC(C)(O)C,0.9976545058424342
CC(=O)[C@@]2(O)CC[C@H]3[C@@H]4/C=C(/Cl)\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C,4.037331102291454
CC(=O)[C@]2(CC[C@H]3[C@@H]4/C=C(/Cl)\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C)OC(C)=O,4.084932459511878
C2CC(=O)N(C)C(C1=CC=C(Cl)C=C1)S2(=O)=O,1.6132058924841728
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NS(=O)(=O)c2cc1c(/N=C\NS1(=O)=O)cc2Cl,0.9484411635147054
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[Na+].[Na+].[O-]C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C=2c3cc(I)c([O-])c(I)c3OC=1C=2\C=C(\I)C(=O)C=1I,2.7065625945905514
[O-]S(=O)(C1=CC(S([O-])(=O)=O)=C(C2=C1C=CC(/N=N/C3=CC=C(C6=CC=C(C(C)=C6)/N=N/C5=CC=C(C4=C5O)C(S([O-])(=O)=O)=CC(S([O-])(=O)=O)=C4N)C=C3C)=C2O)N)=O.[Na+].[Na+].[Na+].[Na+],3.4601911113519486
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C1C3=C(C=C2C=1C(=O)C(C(=O)O)=NN2CC)OCO3,1.1959463606964094
ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl,2.238413484302199
C2(N1CCNCC1)=C(F)C=C4C(=C2)N(C3CC3)C=C(C(=O)O)C4=O,1.396424223428703
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CN(C)CCCC1(C3=CC=C(F)C=C3)OCC2=CC(C#N)=CC=C21,2.5110700592652795
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[C@]1([C@H](N(C)C)\C=C/CC1)(C(=O)OCC)c2ccccc2,1.9143066510397149
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[C@]32([C@H]([C@@H]1OC(C)(C)O[C@@H]1CO2)OC(O3)(C)C)COS(=O)(=O)N,1.706537427929205
CN(C)CCOc1ccc(cc1)/C(c2ccccc2)=C(/CCCl)c3ccccc3,2.086038603806524
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CCCCNC(=O)OCC(C)(COC(N)=O)CCC,0.7393453128553056
[Na+].Ic1c(NC(=O)CCC)c(I)cc(I)c1CC(CC)C([O-])=O,1.1225458560207977
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O=C1C(C(O)=C(C[C@](/C(C)=N/NC(C6=CC=CC=C6)=O)(O)C5)C([C@H]5O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)=C3O)=C3C(C2=C1C=CC=C2OC)=O.Cl,1.9887606423112953
C1(Cl)=CC=C2C(=C1)C(OCCN(C)C)=CC3=C(S2)C=CC=C3,1.645893148167076