path: root/nch/data/05/MOU_new-features.csv

InChI,Cdk.LargestPiSystem.nAtomP,Cdk.BondCount.nB,Cdk.LargestChain.nAtomLC,Cdk.AromaticAtomsCount.naAromAtom,Cdk.AromaticBondsCount.nAromBond,Cdk.ALOGP.ALogP,Cdk.RotatableBondsCount.nRotB,Cdk.MannholdLogP.MLogP,Cdk.XLogP.XLogP,Cdk.RuleOfFive.LipinskiFailures,Cdk.ALOGP.ALogp2,Cdk.ALOGP.AMR,Cdk.LongestAliphaticChain.nAtomLAC,Cdk.HBondDonorCount.nHBDon,Cdk.AtomCount.nAtom
"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",1.0,25.0,0.0,0.0,0.0,4.4988,0.0,1.35,3.726,0.0,20.239201440000002,83.19979999999998,0.0,0.0,21.0
"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",0.0,26.0,0.0,0.0,0.0,5.85,0.0,1.24,6.358000000000002,1.0,34.2225,92.35879999999999,0.0,0.0,22.0
"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",12.0,13.0,0.0,10.0,11.0,-0.44560000000000055,0.0,2.34,0.13,0.0,0.1985593600000005,56.2524,0.0,2.0,22.0
"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",8.0,13.0,3.0,6.0,6.0,1.0401999999999996,2.0,2.34,2.4710000000000005,0.0,1.0820160399999992,50.76499999999999,3.0,0.0,22.0
"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2",8.0,14.0,4.0,6.0,6.0,0.20830000000000032,2.0,2.23,0.847,0.0,0.04338889000000013,51.972899999999996,3.0,1.0,23.0
"InChI=1S/C10H12Cl2O2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-8H2",6.0,14.0,4.0,6.0,6.0,1.805600000000001,6.0,2.12,0.956,0.0,3.2601913600000034,61.8504,0.0,0.0,26.0
"InChI=1S/C10H12N2O4/c1-3-16-10-5-4-8(11-7(2)13)6-9(10)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)",13.0,16.0,4.0,6.0,6.0,0.14329999999999957,4.0,1.9,1.5770000000000002,0.0,0.020534889999999875,57.33510000000001,2.0,1.0,28.0
"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3",7.0,11.0,3.0,6.0,6.0,1.7379000000000007,3.0,2.45,2.5150000000000006,0.0,3.0202964100000025,51.281000000000006,3.0,0.0,23.0
"InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3",8.0,13.0,3.0,6.0,6.0,-0.16280000000000022,2.0,2.34,2.6480000000000006,0.0,0.026503840000000074,49.5389,3.0,0.0,24.0
"InChI=1S/C10H12O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h3-7,10-11H,1H2,2H3",7.0,12.0,4.0,6.0,6.0,0.9059999999999987,3.0,2.34,0.6800000000000003,0.0,0.8208359999999977,52.48890000000001,3.0,1.0,24.0
"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",10.0,13.0,4.0,6.0,6.0,0.6366999999999992,3.0,2.23,1.36,0.0,0.40538688999999895,55.12160000000001,2.0,1.0,26.0
"InChI=1S/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)",11.0,14.0,4.0,6.0,6.0,-0.5600000000000002,3.0,2.12,0.8680000000000001,0.0,0.31360000000000016,58.67140000000001,2.0,2.0,28.0
"InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3",3.0,14.0,15.0,0.0,0.0,1.721200000000003,6.0,2.01,3.44,0.0,2.96252944000001,70.0039,3.0,0.0,32.0
"InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H",2.0,19.0,0.0,0.0,0.0,4.032699999999999,0.0,1.79,3.5500000000000003,0.0,16.262669289999995,75.801,0.0,0.0,22.0
"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2",2.0,20.0,0.0,0.0,0.0,4.2425999999999995,0.0,1.6800000000000002,4.355,0.0,17.999654759999995,78.1776,0.0,0.0,24.0
"InChI=1S/C10H8Cl8/c1-4-7(2-11,3-12)9(16)6(14)5(13)8(4,15)10(9,17)18/h5-6H,1-3H2",2.0,19.0,1.0,0.0,0.0,5.0479,2.0,1.6800000000000002,4.521000000000001,0.0,25.481294410000004,80.57239999999999,0.0,0.0,26.0
"InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)",14.0,16.0,0.0,5.0,5.0,-0.25390000000000007,0.0,2.12,1.763,0.0,0.06446521000000004,55.13159999999999,0.0,2.0,22.0
"InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2",5.0,19.0,7.0,0.0,0.0,2.7237,3.0,1.6800000000000002,2.77,0.0,7.41854169,77.79789999999998,2.0,0.0,27.0
"InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3",13.0,19.0,10.0,6.0,6.0,2.735299999999999,5.0,1.57,3.2190000000000007,0.0,7.481866089999995,80.56290000000001,2.0,0.0,28.0
"InChI=1S/C10H9Cl7/c1-4-6(2,3)8(13)5(11)7(4,12)9(14,15)10(8,16)17/h5H,1H2,2-3H3",2.0,18.0,0.0,0.0,0.0,5.2136,0.0,1.79,4.353,0.0,27.181624959999997,76.4125,0.0,0.0,26.0
"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",11.0,12.0,0.0,10.0,11.0,0.7511000000000003,0.0,2.45,1.6769999999999998,0.0,0.5641512100000005,52.702600000000004,0.0,1.0,20.0
"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2",11.0,12.0,0.0,10.0,11.0,0.7511000000000003,0.0,2.45,1.4660000000000002,0.0,0.5641512100000005,52.702600000000004,0.0,1.0,20.0
"InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)",14.0,17.0,0.0,10.0,11.0,-0.1729000000000001,0.0,2.23,1.7429999999999999,0.0,0.029894410000000038,62.409699999999994,0.0,2.0,25.0
"InChI=1S/C11H10N4/c1-7-3-2-6-15-10(7)13-8-4-5-9(12)14-11(8)15/h2-6H,1H3,(H2,12,14)",14.0,17.0,0.0,5.0,5.0,0.2991999999999992,0.0,2.23,1.9440000000000002,0.0,0.08952063999999951,59.4887,0.0,2.0,25.0
"InChI=1S/C11H11N3O3/c12-10(15)6-9-11(16)17-13-14(9)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2-,12,13,15,16)/p+1",6.0,18.0,4.0,11.0,11.0,0.9960999999999993,4.0,2.01,1.5230000000000004,0.0,0.9922152099999987,64.6526,2.0,3.0,29.0
"InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)",14.0,18.0,0.0,10.0,11.0,-0.32040000000000013,0.0,2.12,1.4729999999999999,0.0,0.10265616000000008,64.72829999999999,0.0,2.0,27.0
"InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)",16.0,17.0,2.0,6.0,6.0,0.12149999999999914,2.0,2.12,2.3820000000000006,0.0,0.01476224999999979,61.13480000000001,0.0,3.0,27.0
"InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)",6.0,17.0,11.0,6.0,6.0,1.863299999999999,7.0,2.01,2.326,0.0,3.4718868899999964,61.6183,3.0,4.0,31.0
"InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3",8.0,13.0,3.0,6.0,6.0,1.2392999999999987,4.0,2.4499999999999997,2.5440000000000005,0.0,1.535864489999997,57.9245,3.0,0.0,27.0
"InChI=1S/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)",5.0,20.0,3.0,0.0,0.0,-2.7482000000000006,4.0,1.79,-1.4019999999999995,0.0,7.552603240000003,62.815799999999996,3.0,2.0,35.0
"InChI=1S/C11H17F3N6O/c12-11(13,14)7-17-10(16)18-9-4-6-20(19-9)5-2-1-3-8(15)21/h4,6H,1-3,5,7H2,(H2,15,21)(H3,16,17,18,19)",9.0,21.0,9.0,0.0,0.0,-0.7292000000000016,9.0,1.5699999999999998,1.8589999999999995,0.0,0.5317326400000024,64.28930000000001,5.0,5.0,38.0
"InChI=1S/C11H17N3O4/c1-12-10-3-2-9(8-11(10)14(17)18)13(4-6-15)5-7-16/h2-3,8,12,15-16H,4-7H2,1H3",11.0,18.0,7.0,6.0,6.0,-1.1626999999999994,7.0,1.9,0.9779999999999998,0.0,1.3518712899999985,67.6974,2.0,3.0,35.0
"InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)",18.0,19.0,5.0,10.0,10.0,0.30169999999999986,4.0,1.9,1.637,0.0,0.09102288999999991,60.9112,3.0,2.0,26.0
"InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)",14.0,16.0,0.0,9.0,10.0,0.5065999999999998,0.0,2.34,2.101,0.0,0.2566435599999998,58.44480000000001,0.0,3.0,23.0
"InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2",14.0,17.0,0.0,12.0,12.0,0.7595999999999997,1.0,2.3400000000000003,1.5560000000000005,0.0,0.5769921599999995,76.0034,0.0,2.0,26.0
"InChI=1S/C12H10ClNO/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,14H2",14.0,16.0,0.0,12.0,12.0,0.9310999999999996,2.0,2.45,1.8260000000000005,0.0,0.8669472099999992,70.4521,0.0,1.0,25.0
"InChI=1S/C12H10FN/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,14H2",13.0,15.0,0.0,12.0,12.0,1.1286999999999998,1.0,2.56,1.4320000000000002,0.0,1.2739636899999995,63.14900000000001,0.0,1.0,24.0
"InChI=1S/C12H10N2O/c15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",15.0,16.0,1.0,12.0,12.0,1.0227000000000002,3.0,2.45,1.5480000000000007,0.0,1.0459152900000004,64.63759999999999,0.0,1.0,25.0
"InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)",9.0,16.0,8.0,6.0,6.0,3.2226000000000012,2.0,2.3400000000000003,2.781,0.0,10.385150760000007,69.17670000000001,4.0,1.0,27.0
"InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)",14.0,22.0,4.0,11.0,11.0,-1.0885000000000007,5.0,1.7900000000000003,0.14700000000000008,0.0,1.1848322500000015,80.30609999999999,0.0,3.0,32.0
"InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2",13.0,14.0,0.0,12.0,12.0,1.2188999999999999,1.0,2.6700000000000004,2.3709999999999996,0.0,1.4857172099999998,63.0212,0.0,1.0,24.0
"InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2",13.0,14.0,0.0,12.0,12.0,1.2188999999999999,1.0,2.6700000000000004,2.1599999999999997,0.0,1.4857172099999998,63.0212,0.0,1.0,24.0
"InChI=1S/C12H11N3/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7/h2-6,15H,1H3,(H2,13,14)",14.0,17.0,0.0,9.0,10.0,0.043200000000000155,0.0,2.45,2.17,0.0,0.0018662400000000134,64.7919,0.0,3.0,26.0
"InChI=1S/C12H11N3/c1-7-6-9-8-4-2-3-5-10(8)14-12(9)15-11(7)13/h2-6H,1H3,(H3,13,14,15)",14.0,17.0,0.0,9.0,10.0,1.0597000000000005,0.0,2.45,2.2819999999999996,0.0,1.122964090000001,62.8019,0.0,3.0,26.0
"InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)",19.0,21.0,0.0,6.0,6.0,-0.6636999999999998,1.0,2.0100000000000002,1.4929999999999999,0.0,0.4404976899999998,71.6449,0.0,5.0,30.0
"InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H",14.0,15.0,2.0,12.0,12.0,1.0724000000000005,3.0,2.56,2.3760000000000003,0.0,1.150041760000001,67.167,0.0,2.0,26.0
"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",14.0,15.0,0.0,12.0,12.0,0.022199999999999775,1.0,2.56,0.8240000000000003,0.0,0.0004928399999999901,66.57100000000001,0.0,2.0,26.0
"InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2",15.0,16.0,0.0,12.0,12.0,-0.6343000000000003,2.0,2.45,0.7570000000000002,0.0,0.4023364900000004,69.2857,0.0,2.0,27.0
"InChI=1S/C12H12N2O2/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6,15-16H,13-14H2",16.0,17.0,0.0,12.0,12.0,-1.1040000000000003,1.0,2.3400000000000003,1.098,0.0,1.2188160000000008,69.78200000000001,0.0,4.0,28.0
"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",8.0,18.0,2.0,6.0,6.0,0.08419999999999939,2.0,2.2300000000000004,2.1109999999999993,0.0,0.007089639999999896,64.2021,2.0,2.0,29.0
"InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2",7.0,16.0,0.0,12.0,12.0,0.11039999999999972,2.0,2.45,0.7310000000000003,0.0,0.012188159999999938,75.4601,0.0,2.0,27.0
"InChI=1S/C12H12N4/c1-7-6-9-8(4-3-5-14-9)10-11(7)16(2)12(13)15-10/h3-6H,1-2H3,(H2,13,15)",14.0,18.0,0.0,10.0,11.0,0.2735,0.0,2.3400000000000003,1.9240000000000002,0.0,0.07480225000000001,66.69170000000001,0.0,2.0,28.0
"InChI=1S/C12H13N3O/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10/h1-7H,13-15H2",16.0,17.0,0.0,12.0,12.0,-1.8309999999999997,2.0,2.3400000000000003,0.2649999999999999,0.0,3.3525609999999992,72.8355,0.0,3.0,29.0
"InChI=1S/C12H13NO4S2/c1-2-18(14,15)11-7-8-12(19(13,16)17)10-6-4-3-5-9(10)11/h3-8H,2H2,1H3,(H2,13,16,17)",17.0,20.0,5.0,10.0,11.0,0.045200000000000795,3.0,2.0100000000000002,-0.21600000000000014,0.0,0.002043040000000072,77.5819,2.0,1.0,32.0
"InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)",6.0,17.0,2.0,6.0,6.0,-0.0487999999999999,2.0,2.3400000000000003,1.868,0.0,0.0023814399999999903,62.292399999999994,2.0,2.0,30.0
"InChI=1S/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2",16.0,17.0,0.0,12.0,12.0,-2.3712,1.0,2.3400000000000003,-0.5820000000000001,0.0,5.62258944,73.6706,0.0,4.0,30.0
"InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",17.0,20.0,4.0,12.0,12.0,-1.0115999999999996,3.0,2.0100000000000002,-0.7339999999999998,0.0,1.0233345599999992,78.30579999999999,0.0,2.0,33.0
"InChI=1S/C12H14O4/c1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12/h1-4,11-12H,5-8H2",8.0,18.0,2.0,6.0,6.0,-0.16099999999999903,6.0,2.3400000000000003,0.5700000000000001,0.0,0.025920999999999687,61.732200000000006,0.0,0.0,30.0
"InChI=1S/C12H15N3O5/c13-9(12(19)20)5-6-10(16)15-14-8-3-1-7(2-4-8)11(17)18/h1-4,9,14H,5-6,13H2,(H,15,16)(H,17,18)(H,19,20)",13.0,20.0,11.0,6.0,6.0,-1.3808,7.0,1.9000000000000004,-2.0740000000000003,0.0,1.90660864,70.28410000000001,5.0,5.0,35.0
"InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3",15.0,21.0,4.0,6.0,6.0,2.1765999999999996,4.0,1.7900000000000003,3.389999999999999,0.0,4.737587559999999,64.067,3.0,0.0,36.0
"InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)",10.0,16.0,7.0,6.0,6.0,-0.35099999999999876,6.0,2.3400000000000003,1.0680000000000005,0.0,0.12320099999999913,65.0727,4.0,2.0,33.0
"InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)",9.0,16.0,6.0,6.0,6.0,-0.2972999999999989,6.0,2.3400000000000003,1.2490000000000006,0.0,0.08838728999999934,68.16130000000001,3.0,3.0,35.0
"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3",5.0,16.0,17.0,0.0,0.0,-1.6380000000000001,12.0,2.2300000000000004,3.3599999999999994,1.0,2.683044,60.311,4.0,0.0,44.0
"InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2",2.0,21.0,0.0,0.0,0.0,3.0608,0.0,2.12,4.156000000000001,0.0,9.36849664,78.0286,0.0,0.0,26.0
"InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2",2.0,23.0,0.0,0.0,0.0,2.3381,0.0,2.0100000000000002,3.0050000000000003,0.0,5.466711609999999,76.12490000000001,0.0,0.0,27.0
"InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H",13.0,15.0,0.0,13.0,15.0,1.1016,0.0,2.6700000000000004,2.027,0.0,1.21352256,61.4268,0.0,1.0,22.0
"InChI=1S/C12H9NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2",14.0,16.0,0.0,13.0,15.0,0.17120000000000013,0.0,2.56,1.2140000000000004,0.0,0.029309440000000044,63.295700000000004,0.0,1.0,23.0
"InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2",13.0,17.0,2.0,10.0,11.0,1.188,1.0,2.45,2.409,0.0,1.411344,58.65690000000001,0.0,0.0,24.0
"InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2",7.0,16.0,0.0,12.0,12.0,2.677400000000001,2.0,2.6699999999999995,3.036999999999999,0.0,7.168470760000004,70.39409999999998,0.0,1.0,26.0
"InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2",7.0,18.0,0.0,12.0,12.0,1.2157999999999998,2.0,2.4499999999999997,1.6560000000000001,0.0,1.4781696399999995,80.6044,0.0,2.0,29.0
"InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)",16.0,19.0,0.0,12.0,12.0,1.1088999999999993,1.0,2.4499999999999997,2.822,0.0,1.2296592099999986,70.9687,0.0,2.0,29.0
"InChI=1S/C13H13N3/c1-7-12-11(8(2)15-13(7)14)9-5-3-4-6-10(9)16-12/h3-6,16H,1-2H3,(H2,14,15)",14.0,18.0,0.0,9.0,10.0,0.5962999999999995,0.0,2.5599999999999996,2.351,0.0,0.3555736899999994,69.149,0.0,3.0,29.0
"InChI=1S/C13H13N3O/c1-17-13-9-11(7-8-12(13)14)16-15-10-5-3-2-4-6-10/h2-9H,14H2,1H3",16.0,18.0,2.0,12.0,12.0,0.2178999999999992,3.0,2.4499999999999997,2.337,0.0,0.047480409999999654,70.7603,0.0,1.0,30.0
"InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)",7.0,19.0,7.0,6.0,6.0,1.9980999999999982,4.0,2.34,2.2580000000000005,0.0,3.9924036099999927,73.4294,3.0,1.0,32.0
"InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2",7.0,16.0,0.0,12.0,12.0,0.4784000000000006,2.0,2.6699999999999995,0.9240000000000006,0.0,0.22886656000000058,71.172,0.0,2.0,29.0
"InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3",13.0,23.0,7.0,6.0,6.0,0.43529999999999947,8.0,1.7899999999999996,4.226000000000001,0.0,0.18948608999999952,69.86800000000001,3.0,0.0,39.0
"InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)",13.0,22.0,7.0,6.0,6.0,0.030500000000000582,4.0,2.01,-0.28500000000000003,0.0,0.0009302500000000355,84.7742,0.0,1.0,38.0
"InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)",7.0,19.0,7.0,6.0,6.0,1.2248000000000012,8.0,2.2299999999999995,-0.5659999999999996,0.0,1.500135040000003,81.671,3.0,2.0,37.0
"InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)",13.0,19.0,10.0,6.0,6.0,-0.8654999999999984,7.0,2.2299999999999995,0.9539999999999998,0.0,0.7490902499999972,74.4693,3.0,1.0,38.0
"InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H",6.0,19.0,4.0,12.0,12.0,4.318300000000001,3.0,2.56,3.4030000000000005,0.0,18.647714890000007,87.85860000000001,2.0,0.0,28.0
"InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,16H,1H3,(H,17,19)",19.0,21.0,5.0,6.0,6.0,-1.7145000000000001,5.0,2.34,0.10199999999999987,0.0,2.9395102500000005,77.79950000000001,0.0,2.0,33.0
"InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)",13.0,22.0,5.0,6.0,6.0,2.9308999999999985,4.0,2.23,2.0470000000000006,0.0,8.590174809999992,87.74119999999999,2.0,2.0,35.0
"InChI=1S/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3",14.0,18.0,2.0,13.0,15.0,0.6911999999999997,1.0,2.78,2.051,0.0,0.4777574399999996,74.56509999999999,2.0,1.0,30.0
"InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3",14.0,17.0,0.0,12.0,12.0,0.9150000000000005,1.0,2.78,1.1860000000000004,0.0,0.8372250000000009,75.135,0.0,2.0,32.0
"InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3",16.0,19.0,2.0,12.0,12.0,-0.9750000000000014,3.0,2.56,0.882,0.0,0.9506250000000027,79.85800000000002,0.0,2.0,34.0
"InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)",7.0,19.0,7.0,6.0,6.0,1.8786000000000005,9.0,2.45,3.2110000000000003,0.0,3.5291379600000017,81.58689999999999,4.0,1.0,38.0
"InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3",6.0,18.0,5.0,6.0,6.0,-0.24890000000000073,4.0,2.67,2.3089999999999997,0.0,0.06195121000000037,65.4906,2.0,1.0,36.0
"InChI=1S/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2",17.0,21.0,0.0,12.0,12.0,1.2055000000000002,0.0,2.45,1.8039999999999994,0.0,1.4532302500000005,86.3414,0.0,1.0,26.0
"InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)",19.0,25.0,3.0,12.0,12.0,2.1014999999999997,5.0,1.9,2.948,0.0,4.416302249999998,80.3295,0.0,1.0,31.0
"InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H",18.0,20.0,0.0,12.0,12.0,0.3705999999999995,0.0,2.56,0.20599999999999996,0.0,0.1373443599999996,70.9342,0.0,2.0,26.0
"InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H",6.0,20.0,5.0,12.0,12.0,4.8069,3.0,2.45,4.056000000000001,0.0,23.10628761,93.4157,2.0,0.0,28.0
"InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H",6.0,21.0,6.0,12.0,12.0,4.096,3.0,2.34,3.365,0.0,16.777216,94.71039999999999,2.0,1.0,29.0
"InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2",17.0,19.0,0.0,12.0,12.0,0.3001000000000005,0.0,2.67,0.2979999999999996,0.0,0.09006001000000029,71.273,0.0,1.0,26.0
"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)",17.0,22.0,0.0,12.0,12.0,1.8275999999999994,1.0,2.5599999999999996,1.4830000000000003,0.0,3.340121759999998,84.3552,0.0,2.0,31.0
"InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3",17.0,20.0,0.0,12.0,12.0,0.7465000000000002,0.0,2.78,0.47899999999999987,0.0,0.5572622500000003,75.555,0.0,1.0,29.0
"InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)",6.0,21.0,0.0,12.0,12.0,1.8397000000000006,2.0,2.67,1.5540000000000005,0.0,3.384496090000002,78.52829999999999,0.0,2.0,31.0
"InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)",15.0,19.0,4.0,12.0,12.0,1.9620999999999984,1.0,2.8899999999999997,2.597999999999999,0.0,3.8498364099999938,74.8607,2.0,1.0,30.0
"InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3",16.0,20.0,5.0,12.0,12.0,0.9485999999999982,2.0,2.78,1.7519999999999991,0.0,0.8998419599999966,76.39039999999999,2.0,1.0,31.0
"InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,17H,1-2H3,(H,16,19)",18.0,21.0,4.0,6.0,6.0,0.8169,3.0,2.5599999999999996,1.7870000000000004,0.0,0.6673256099999999,83.53009999999999,2.0,2.0,35.0
"InChI=1S/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20)",16.0,22.0,2.0,11.0,11.0,0.6632000000000013,2.0,2.5599999999999996,1.318,0.0,0.43983424000000176,83.2672,2.0,1.0,36.0
"InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3",7.0,21.0,11.0,6.0,6.0,2.4867,9.0,2.4499999999999997,2.3840000000000003,0.0,6.183676889999999,90.72370000000001,3.0,0.0,44.0
"InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3",7.0,16.0,4.0,6.0,6.0,4.007900000000001,2.0,3.0,4.46,0.0,16.06326241000001,72.6567,3.0,1.0,40.0
"InChI=1S/C15H9NO4/c1-8-6-7-11-12(13(8)16(19)20)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,1H3",19.0,22.0,2.0,12.0,12.0,1.4498000000000002,1.0,2.5599999999999996,1.1879999999999997,0.0,2.1019200400000004,74.21870000000001,0.0,0.0,29.0
"InChI=1S/C16H11N3O6/c1-18-8-12(16(21)22)14(20)11-6-3-9(17-15(11)18)2-4-10-5-7-13(25-10)19(23)24/h2-8H,1H3,(H,21,22)",24.0,27.0,2.0,11.0,11.0,0.5585999999999989,4.0,2.2299999999999995,1.287,0.0,0.3120339599999987,86.2402,2.0,1.0,36.0
"InChI=1S/C16H12N2O2/c19-15-13-7-3-1-5-11(13)9-17-16(20)14-8-4-2-6-12(14)10-18(15)17/h1-8H,9-10H2",18.0,23.0,0.0,12.0,12.0,0.7779999999999991,0.0,2.78,0.36400000000000077,0.0,0.6052839999999987,81.3386,0.0,0.0,32.0
"InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3",6.0,22.0,7.0,12.0,12.0,2.6694000000000004,5.0,2.67,1.8210000000000006,0.0,7.125696360000003,90.05359999999999,2.0,1.0,35.0
"InChI=1S/C16H15NO2/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2",10.0,20.0,6.0,12.0,12.0,1.6072000000000002,5.0,2.8899999999999997,3.107999999999999,0.0,2.5830918400000007,84.34369999999998,3.0,1.0,34.0
"InChI=1S/C16H17NO2/c1-18-15-9-10-16(19-2)13(11-15)6-3-12-4-7-14(17)8-5-12/h3-11H,17H2,1-2H3",17.0,20.0,2.0,12.0,12.0,0.6894999999999993,4.0,2.8899999999999997,2.0680000000000005,0.0,0.4754102499999991,86.6268,2.0,1.0,36.0
"InChI=1S/C16H19ClN4O2S/c1-10-4-3-5-12(11(10)2)19-14-8-13(17)20-16(21-14)24-9-15(23)18-6-7-22/h3-5,8,22H,6-7,9H2,1-2H3,(H,18,23)(H,19,20,21)",13.0,25.0,8.0,6.0,6.0,2.4278000000000004,6.0,2.34,1.5460000000000003,0.0,5.894212840000002,100.8005,2.0,3.0,43.0
"InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)",10.0,24.0,5.0,11.0,11.0,-1.6767,9.0,2.4499999999999997,3.446999999999999,0.0,2.8113228900000005,86.51140000000001,4.0,2.0,45.0
"InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,18H,1H3",22.0,25.0,2.0,12.0,12.0,1.4930999999999999,3.0,2.67,3.911999999999999,0.0,2.2293476099999996,90.7872,0.0,1.0,36.0
"InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20)",12.0,22.0,8.0,12.0,12.0,2.8004999999999995,5.0,2.89,2.488,0.0,7.842800249999997,90.28609999999998,3.0,1.0,38.0
"InChI=1S/C17H17ClO3/c1-17(2,16(19)20-3)21-15-10-6-13(7-11-15)12-4-8-14(18)9-5-12/h4-11H,1-3H3",13.0,22.0,8.0,12.0,12.0,2.7887,5.0,2.89,2.9640000000000004,0.0,7.776847689999999,90.89079999999998,3.0,0.0,38.0
"InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3",16.0,21.0,3.0,12.0,12.0,1.6937999999999978,4.0,3.0,2.068,0.0,2.8689584399999926,92.0556,0.0,0.0,40.0
"InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3",16.0,21.0,3.0,12.0,12.0,1.8519999999999979,4.0,3.0,2.474,0.0,3.429903999999992,93.3127,0.0,1.0,41.0
"InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3",7.0,20.0,3.0,12.0,12.0,2.413799999999998,4.0,3.11,2.9760000000000004,0.0,5.82643043999999,91.31060000000001,0.0,0.0,41.0
"InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3",6.0,21.0,8.0,12.0,12.0,1.7972000000000001,6.0,3.0,1.3150000000000006,0.0,3.2299278400000007,90.5469,2.0,0.0,42.0
"InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3",18.0,28.0,2.0,12.0,12.0,-1.1353000000000004,1.0,2.78,1.6520000000000001,0.0,1.288906090000001,90.22729999999999,0.0,1.0,36.0
"InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)",28.0,30.0,4.0,12.0,12.0,-0.2324000000000001,6.0,2.34,0.5440000000000002,0.0,0.05400976000000005,108.56689999999999,0.0,3.0,42.0
"InChI=1S/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-9-13(28(22,23)24)5-4-12(14)8-16(18(17)21)29(25,26)27/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27)",27.0,31.0,4.0,12.0,12.0,0.5630000000000005,4.0,2.23,-0.30600000000000066,0.0,0.31696900000000056,113.42500000000003,0.0,3.0,45.0
"InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3",16.0,21.0,6.0,12.0,12.0,1.9798000000000002,4.0,3.2199999999999998,4.052,0.0,3.919608040000001,91.2618,6.0,2.0,40.0
"InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3",7.0,22.0,9.0,12.0,12.0,2.815100000000001,8.0,3.11,3.4370000000000003,0.0,7.924788010000006,98.29729999999999,3.0,0.0,43.0
"InChI=1S/C18H22O5/c1-12-6-5-8-13(19)7-3-2-4-9-15-16(18(22)23-12)10-14(20)11-17(15)21/h4,9-12,20-21H,2-3,5-8H2,1H3",13.0,24.0,0.0,6.0,6.0,-0.5389999999999996,0.0,2.8899999999999997,2.4649999999999994,0.0,0.2905209999999996,85.2645,0.0,2.0,45.0
"InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3",5.0,27.0,2.0,0.0,0.0,0.2350999999999991,1.0,2.67,0.1379999999999998,0.0,0.05527200999999957,88.92739999999999,2.0,2.0,48.0
"InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)",8.0,22.0,13.0,6.0,6.0,0.6070000000000018,9.0,3.0,4.055,0.0,0.36844900000000214,90.39710000000001,9.0,2.0,49.0
"InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3",8.0,23.0,13.0,6.0,6.0,-2.111500000000001,10.0,3.0,4.0989999999999975,0.0,4.458432250000003,87.2709,8.0,0.0,50.0
"InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2",22.0,24.0,0.0,12.0,12.0,0.7154000000000003,2.0,3.2199999999999998,1.8359999999999996,0.0,0.5117971600000004,101.53950000000002,0.0,3.0,39.0
"InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3",18.0,25.0,4.0,12.0,12.0,0.22979999999999978,5.0,3.11,2.3700000000000006,0.0,0.052808039999999896,95.24530000000001,4.0,0.0,43.0
"InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3",8.0,25.0,12.0,6.0,6.0,-1.2758,13.0,3.0,3.2809999999999997,1.0,1.62766564,93.1712,4.0,0.0,54.0
"InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H",9.0,27.0,0.0,18.0,18.0,1.9255999999999986,2.0,3.22,1.613,0.0,3.7079353599999947,99.79269999999998,0.0,2.0,38.0
"InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3",18.0,23.0,0.0,18.0,21.0,3.929400000000001,0.0,3.66,6.292000000000002,1.0,15.440184360000009,94.11080000000001,0.0,0.0,36.0
"InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)",13.0,30.0,8.0,12.0,12.0,1.3861000000000008,5.0,2.7800000000000002,2.5159999999999987,0.0,1.921273210000002,107.69050000000001,3.0,3.0,46.0
"InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3",2.0,25.0,2.0,0.0,0.0,1.009199999999996,0.0,3.44,2.479999999999999,0.0,1.018484639999992,85.4292,2.0,1.0,48.0
"InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3",4.0,29.0,1.0,0.0,0.0,-1.1030999999999995,1.0,3.0,-1.0520000000000003,0.0,1.216829609999999,94.7273,0.0,5.0,54.0
"InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)",4.0,29.0,30.0,0.0,0.0,-0.27550000000000363,15.0,2.56,2.7379999999999995,2.0,0.075900250000002,106.2902,5.0,6.0,68.0
"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3",4.0,28.0,4.0,0.0,0.0,1.3294999999999981,2.0,3.55,3.9839999999999995,0.0,1.767570249999995,93.5657,2.0,0.0,53.0
"InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3",3.0,25.0,26.0,0.0,0.0,-2.2892000000000032,19.0,3.44,7.355999999999996,2.0,5.240436640000015,92.503,7.0,0.0,68.0
"InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)",5.0,30.0,7.0,0.0,0.0,1.890800000000003,2.0,3.55,5.310999999999998,1.0,3.575124640000011,105.40090000000001,3.0,2.0,63.0
"InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3",6.0,33.0,4.0,0.0,0.0,1.2722999999999964,3.0,3.55,3.2819999999999996,0.0,1.6187472899999908,111.4383,2.0,0.0,58.0
"InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-16(10-32)22(36)29-15(12-6-4-3-5-7-12)8-18(34)27-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-14/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,36)(H,30,35)",6.0,40.0,2.0,6.0,6.0,-0.24419999999999886,4.0,2.5599999999999996,-0.22400000000000003,2.0,0.05963363999999945,138.33079999999998,2.0,6.0,69.0
"InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3",3.0,36.0,7.0,0.0,0.0,-0.04899999999999767,9.0,3.1099999999999994,1.6920000000000002,0.0,0.002400999999999772,113.26970000000001,4.0,1.0,67.0
"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3",4.0,31.0,7.0,0.0,0.0,-0.0992000000000004,7.0,3.55,4.573999999999997,0.0,0.00984064000000008,105.6455,4.0,1.0,65.0
"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",12.0,28.0,11.0,6.0,6.0,-0.7706000000000002,16.0,3.6599999999999997,7.653999999999998,2.0,0.5938243600000003,106.09700000000002,7.0,0.0,66.0
"InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3",5.0,28.0,29.0,0.0,0.0,-2.499600000000001,21.0,3.55,9.372000000000003,2.0,6.248000160000005,108.50569999999999,7.0,0.0,80.0
"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3",21.0,30.0,6.0,18.0,18.0,3.6469999999999994,8.0,4.1000000000000005,6.3420000000000005,1.0,13.300608999999996,132.09859999999998,4.0,0.0,57.0
"InChI=1S/C26H34O6/c1-25(2,23(27)28)14-8-16-31-20-12-13-22(21(18-20)19-10-6-5-7-11-19)32-17-9-15-26(3,4)24(29)30/h5-7,10-13,18H,8-9,14-17H2,1-4H3,(H,27,28)(H,29,30)",14.0,33.0,10.0,12.0,12.0,2.134600000000003,13.0,3.66,4.420999999999998,1.0,4.556517160000013,128.0314,5.0,2.0,66.0
"InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3",4.0,36.0,10.0,0.0,0.0,-0.7591000000000051,5.0,3.7699999999999996,1.9589999999999963,0.0,0.5762328100000077,124.11320000000002,7.0,5.0,77.0
"InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8",0.0,7.0,8.0,0.0,0.0,3.3764,1.0,1.02,3.882,0.0,11.40007696,41.878,2.0,0.0,8.0
"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",2.0,5.0,6.0,0.0,0.0,0.9651999999999998,1.0,1.24,0.571,0.0,0.9316110399999997,22.619500000000002,2.0,1.0,8.0
"InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2",0.0,5.0,6.0,0.0,0.0,2.4441,1.0,1.24,2.811,0.0,5.9736248100000005,31.266799999999996,2.0,0.0,8.0
"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2",2.0,2.0,3.0,0.0,0.0,1.0020000000000002,0.0,1.5699999999999998,1.549,0.0,1.0040040000000003,14.7774,2.0,0.0,6.0
"InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2",0.0,4.0,5.0,0.0,0.0,1.9555,1.0,1.3499999999999999,2.158,0.0,3.82398025,25.709699999999998,2.0,0.0,8.0
"InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H",0.0,6.0,7.0,0.0,0.0,0.8997999999999998,1.0,1.13,0.802,0.0,0.8096400399999997,29.2457,2.0,2.0,10.0
"InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2",1.0,3.0,4.0,0.0,0.0,0.3501000000000002,1.0,1.46,0.571,0.0,0.12257001000000013,16.4715,2.0,0.0,7.0
"InChI=1S/C2H3F/c1-2-3/h2H,1H2",2.0,2.0,3.0,0.0,0.0,0.5431000000000001,0.0,1.5699999999999998,1.088,0.0,0.29495761000000015,10.189,2.0,0.0,6.0
"InChI=1S/C2H4N2O2/c5-1-3-4-2-6/h1-2H,(H,3,5)(H,4,6)",6.0,5.0,6.0,0.0,0.0,-0.301,1.0,1.24,0.6679999999999999,0.0,0.09060099999999999,19.657600000000002,0.0,2.0,10.0
"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",6.0,6.0,0.0,0.0,0.0,-1.1499,0.0,1.24,-0.276,0.0,1.3222700099999998,18.5507,0.0,3.0,10.0
"InChI=1S/C2H5Br/c1-2-3/h2H2,1H3",0.0,2.0,3.0,0.0,0.0,1.2415000000000003,0.0,1.5699999999999998,1.736,0.0,1.5413222500000006,18.5896,2.0,0.0,8.0
"InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2",0.0,3.0,4.0,0.0,0.0,0.4517000000000001,1.0,1.46,0.6039999999999999,0.0,0.20403289000000008,20.5881,2.0,1.0,9.0
"InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3",0.0,2.0,3.0,0.0,0.0,1.0970000000000002,0.0,1.5699999999999998,1.3980000000000001,0.0,1.2034090000000004,15.606100000000001,2.0,0.0,8.0
"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",0.0,3.0,0.0,0.0,0.0,-0.3971999999999999,0.0,1.5699999999999998,-0.386,0.0,0.1577678399999999,12.724400000000001,0.0,1.0,8.0
"InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)",6.0,6.0,7.0,0.0,0.0,0.4252999999999998,2.0,1.13,-0.14900000000000002,0.0,0.18088008999999983,22.8313,0.0,2.0,12.0
"InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)",9.0,9.0,10.0,0.0,0.0,-0.01630000000000026,4.0,0.7999999999999999,0.47299999999999986,0.0,0.0002656900000000084,25.939300000000003,0.0,2.0,15.0
"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",2.0,3.0,4.0,0.0,0.0,-0.07170000000000018,0.0,1.46,0.326,0.0,0.0051408900000000255,13.9008,2.0,2.0,9.0
"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",1.0,3.0,4.0,0.0,0.0,0.5555999999999999,0.0,1.46,0.743,0.0,0.30869135999999986,20.3146,2.0,1.0,9.0
"InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)",4.0,4.0,5.0,0.0,0.0,-0.6672000000000002,0.0,1.3499999999999999,-0.3970000000000001,0.0,0.4451558400000003,19.1849,2.0,2.0,11.0
"InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3",4.0,4.0,5.0,0.0,0.0,-1.1968999999999999,1.0,1.3499999999999999,-1.63,0.0,1.4325696099999996,19.774700000000003,0.0,1.0,11.0
"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3",4.0,5.0,6.0,0.0,0.0,-0.1882000000000003,1.0,1.24,-0.8690000000000001,0.0,0.035419240000000116,21.3852,0.0,0.0,12.0
"InChI=1S/C2H8N2/c1-2-4-3/h4H,2-3H2,1H3",2.0,3.0,4.0,0.0,0.0,-0.6631999999999998,1.0,1.46,-0.36700000000000005,0.0,0.4398342399999997,18.5746,2.0,2.0,12.0
"InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3",2.0,3.0,4.0,0.0,0.0,-0.6362000000000003,1.0,1.46,0.5840000000000001,0.0,0.40475044000000043,17.9934,0.0,2.0,12.0
"InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3",2.0,3.0,4.0,0.0,0.0,-0.3777000000000003,0.0,1.46,-1.3850000000000002,0.0,0.14265729000000024,19.575499999999998,0.0,1.0,12.0
"InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2",2.0,4.0,5.0,0.0,0.0,-1.4529999999999998,2.0,1.3499999999999999,-1.499,0.0,2.1112089999999997,20.573100000000004,2.0,3.0,13.0
"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",2.0,6.0,7.0,0.0,0.0,1.4484,1.0,1.13,1.03,0.0,2.09786256,28.158299999999997,2.0,1.0,8.0
"InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H",0.0,6.0,7.0,0.0,0.0,2.8878,1.0,1.13,3.229,0.0,8.33938884,36.320899999999995,2.0,0.0,8.0
"InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-38H,1-2H3",15.0,49.0,0.0,12.0,12.0,-3.0911999999999993,0.0,3.4399999999999995,-2.218,1.0,9.555517439999996,146.3642,0.0,8.0,64.0
"InChI=1S/C32H24N6O16S4/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42/h1-12,35-36,39-40H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",58.0,63.0,4.0,24.0,24.0,-4.570400000000001,9.0,2.1200000000000006,-2.714000000000001,2.0,20.88855616000001,217.59240000000003,0.0,10.0,82.0
"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3",12.0,49.0,4.0,15.0,16.0,-0.8571999999999979,10.0,3.88,2.672,0.0,0.7347918399999963,167.79389999999998,0.0,1.0,84.0
"InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,39H,35-37H2,(H,45,46,47)(H,48,49,50)",52.0,57.0,4.0,30.0,30.0,-1.8881000000000006,9.0,3.22,1.7609999999999988,2.0,3.564921610000002,203.24839999999995,0.0,6.0,79.0
"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)",3.0,49.0,50.0,0.0,0.0,-4.604599999999998,31.0,3.4400000000000004,1.7309999999999943,3.0,21.20234115999998,161.80849999999998,20.0,8.0,109.0
"InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3",7.0,48.0,8.0,6.0,6.0,4.26800000000001,14.0,5.2,13.600000000000014,2.0,18.215824000000083,185.4923,7.0,0.0,103.0
"InChI=1S/C3H10N2/c1-2-3-5-4/h5H,2-4H2,1H3",2.0,4.0,5.0,0.0,0.0,-1.2409999999999997,2.0,1.57,-0.009000000000000064,0.0,1.5400809999999991,22.1066,3.0,2.0,15.0
"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2",4.0,3.0,4.0,0.0,0.0,0.6355000000000001,0.0,1.68,0.3200000000000002,0.0,0.4038602500000001,16.2707,3.0,0.0,7.0
"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2",2.0,4.0,5.0,0.0,0.0,1.5181999999999998,1.0,1.57,2.099,0.0,2.3049312399999993,25.276600000000002,3.0,0.0,9.0
"InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2",0.0,5.0,6.0,0.0,0.0,2.4947000000000004,2.0,1.46,3.055,0.0,6.223528090000002,35.6361,3.0,0.0,11.0
"InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3",2.0,3.0,4.0,0.0,0.0,1.2018,0.0,1.68,1.862,0.0,1.44432324,20.6813,3.0,0.0,9.0
"InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2",0.0,5.0,6.0,0.0,0.0,2.2057,2.0,1.46,2.379,0.0,4.865112490000001,29.6691,3.0,0.0,11.0
"InChI=1S/C3H5ClO/c1-3(4)2-5/h2-3H,1H3",1.0,4.0,5.0,0.0,0.0,0.44609999999999983,1.0,1.57,0.8639999999999999,0.0,0.19900520999999985,21.131,3.0,0.0,10.0
"InChI=1S/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)",6.0,5.0,6.0,0.0,0.0,0.6557000000000003,2.0,1.46,0.95,0.0,0.42994249000000034,19.2166,2.0,2.0,11.0
"InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3",0.0,4.0,5.0,0.0,0.0,1.5011,1.0,1.57,2.037,0.0,2.2533012100000005,25.24,3.0,0.0,11.0
"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",3.0,6.0,0.0,0.0,0.0,0.35180000000000033,0.0,1.46,0.12200000000000005,0.0,0.12376324000000023,26.6289,0.0,1.0,12.0
"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",0.0,4.0,0.0,0.0,0.0,-0.1415999999999998,0.0,1.68,0.27,0.0,0.020050559999999946,15.627899999999999,0.0,0.0,10.0
"InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2",0.0,5.0,1.0,0.0,0.0,-0.6415999999999997,1.0,1.57,-0.862,0.0,0.41165055999999967,17.006,0.0,1.0,11.0
"InChI=1S/C3H7N3O3/c4-3(8)6(5-9)1-2-7/h7H,1-2H2,(H2,4,8)",6.0,8.0,9.0,0.0,0.0,-0.1140999999999997,4.0,1.13,-0.8580000000000001,0.0,0.013018809999999931,29.123599999999996,2.0,3.0,16.0
"InChI=1S/C3H7N5O3/c1-2-5-3(4)7(6-9)8(10)11/h2H2,1H3,(H2,4,5)",9.0,10.0,11.0,0.0,0.0,0.23410000000000045,5.0,0.91,0.738,0.0,0.05480281000000021,30.2331,2.0,2.0,18.0
"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)",4.0,5.0,6.0,0.0,0.0,0.8219000000000004,2.0,1.46,0.92,0.0,0.6755196100000007,19.8182,2.0,2.0,13.0
"InChI=1S/C3H8N2/c1-2-3-5-4/h2,5H,1,3-4H2",2.0,4.0,5.0,0.0,0.0,-0.29679999999999945,2.0,1.57,-0.1750000000000001,0.0,0.08809023999999968,23.4435,3.0,2.0,13.0
"InChI=1S/C3H8N2O/c1-2-5(4)3-6/h3H,2,4H2,1H3",4.0,5.0,6.0,0.0,0.0,-0.9464999999999998,2.0,1.46,-1.207,0.0,0.8958622499999996,24.068500000000004,2.0,1.0,14.0
"InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3",5.0,7.0,8.0,0.0,0.0,0.20819999999999975,3.0,1.24,-0.69,0.0,0.04334723999999989,28.0988,0.0,0.0,17.0
"InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3",9.0,57.0,7.0,18.0,18.0,5.521900000000006,18.0,4.98,9.086999999999996,2.0,30.491379610000063,221.07479999999998,2.0,0.0,102.0
"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)",26.0,63.0,4.0,6.0,6.0,-1.022000000000003,5.0,4.430000000000001,2.263999999999996,2.0,1.044484000000006,222.72349999999994,2.0,6.0,117.0
"InChI=1S/C4H10N2O/c1-2-3-6(5)4-7/h4H,2-3,5H2,1H3",4.0,6.0,7.0,0.0,0.0,-1.5243000000000002,3.0,1.5699999999999998,-0.8490000000000001,0.0,2.3234904900000006,27.600500000000004,3.0,1.0,17.0
"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",0.0,4.0,5.0,0.0,0.0,0.5732999999999988,0.0,1.7899999999999998,0.8009999999999999,0.0,0.32867288999999866,22.0651,3.0,1.0,15.0
"InChI=1S/C4H12N2/c1-2-3-4-6-5/h6H,2-5H2,1H3",2.0,5.0,6.0,0.0,0.0,-1.528999999999999,3.0,1.68,0.56,0.0,2.337840999999997,25.0182,4.0,2.0,18.0
"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",8.0,9.0,0.0,6.0,6.0,-0.9895,0.0,1.3499999999999999,-0.7860000000000001,0.0,0.9791102500000001,26.4735,0.0,2.0,12.0
"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",8.0,8.0,0.0,6.0,6.0,-1.0060000000000002,0.0,1.46,-0.9020000000000001,0.0,1.0120360000000004,26.2706,0.0,2.0,12.0
"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",7.0,8.0,0.0,6.0,6.0,-0.37870000000000004,0.0,1.46,-0.2770000000000001,0.0,0.14341369000000004,32.6844,0.0,1.0,12.0
"InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2",4.0,4.0,5.0,0.0,0.0,1.7837000000000005,1.0,1.7899999999999998,1.689,0.0,3.1815856900000017,25.0106,4.0,0.0,10.0
"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2",4.0,3.0,4.0,0.0,0.0,1.415,1.0,1.9,1.9560000000000002,0.0,2.002225,20.2944,4.0,0.0,10.0
"InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2",2.0,5.0,6.0,0.0,0.0,1.9795999999999996,2.0,1.68,1.94,0.0,3.918816159999998,30.974200000000003,4.0,0.0,12.0
"InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)",5.0,6.0,0.0,5.0,5.0,-1.596,0.0,1.68,0.19800000000000006,0.0,2.547216,22.9565,0.0,1.0,12.0
"InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3",5.0,5.0,6.0,0.0,0.0,0.10530000000000006,2.0,1.68,0.694,0.0,0.011088090000000012,21.105,2.0,0.0,12.0
"InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3",2.0,4.0,5.0,0.0,0.0,1.9098000000000002,1.0,1.7899999999999998,1.241,0.0,3.647336040000001,24.757,3.0,0.0,12.0
"InChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3",2.0,4.0,5.0,0.0,0.0,1.8507000000000002,0.0,1.7899999999999998,1.713,0.0,3.425090490000001,24.7329,3.0,0.0,12.0
"InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3",7.0,10.0,11.0,0.0,0.0,1.0331999999999995,4.0,1.13,1.2070000000000003,0.0,1.067502239999999,42.275800000000004,2.0,0.0,18.0
"InChI=1S/C4H7NO2/c1-2-4(7)5-3-6/h2,6H,1,3H2,(H,5,7)",5.0,6.0,7.0,0.0,0.0,-1.0458,2.0,1.5699999999999998,-0.15199999999999997,0.0,1.09369764,25.41,3.0,2.0,14.0
"InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3",5.0,6.0,7.0,0.0,0.0,-0.6257000000000006,2.0,1.5699999999999998,0.551,0.0,0.39150049000000076,27.466,2.0,0.0,15.0
"InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3",3.0,5.0,6.0,0.0,0.0,-0.12589999999999998,1.0,1.68,0.681,0.0,0.015850809999999996,24.7532,4.0,1.0,15.0
"InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3",3.0,6.0,7.0,0.0,0.0,-1.4648999999999999,3.0,1.5699999999999998,1.9300000000000002,0.0,2.1459320099999997,25.791500000000003,3.0,0.0,16.0
"InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2",0.0,8.0,9.0,0.0,0.0,0.5336000000000005,4.0,1.5699999999999998,1.202,0.0,0.28472896000000053,43.7967,3.0,2.0,19.0
"InChI=1S/C5H12N2O/c1-2-3-4-7(6)5-8/h5H,2-4,6H2,1H3",4.0,7.0,8.0,0.0,0.0,-1.8122999999999987,4.0,1.6799999999999997,-0.28000000000000014,0.0,3.2844312899999952,30.512100000000004,4.0,1.0,20.0
"InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3",0.0,5.0,6.0,0.0,0.0,0.9817999999999986,1.0,1.8999999999999997,1.32,0.0,0.9639312399999972,26.816300000000002,3.0,0.0,18.0
"InChI=1S/C5H14N2/c1-2-3-4-5-7-6/h7H,2-6H2,1H3",2.0,6.0,7.0,0.0,0.0,-1.8170000000000002,4.0,1.7899999999999998,1.129,0.0,3.3014890000000006,27.9298,5.0,2.0,21.0
"InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2",5.0,7.0,1.0,5.0,5.0,-0.6349999999999998,1.0,1.7899999999999998,-0.09200000000000003,0.0,0.4032249999999997,28.102500000000003,0.0,1.0,13.0
"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",4.0,4.0,5.0,0.0,0.0,1.8614000000000006,1.0,2.01,2.3479999999999994,0.0,3.4648099600000024,24.5764,4.0,0.0,13.0
"InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3",5.0,6.0,7.0,0.0,0.0,0.8624000000000004,3.0,1.7899999999999998,0.956,0.0,0.7437337600000007,26.354300000000002,3.0,0.0,15.0
"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",3.0,7.0,0.0,0.0,0.0,-0.7741,0.0,1.7899999999999998,-0.1700000000000001,0.0,0.59923081,25.3112,0.0,0.0,16.0
"InChI=1S/C6H10N3O6P/c1-5-7-4-6(9(10)11)8(5)2-3-15-16(12,13)14/h4H,2-3H2,1H3,(H2,12,13,14)",8.0,16.0,7.0,5.0,5.0,-1.4852000000000007,5.0,1.02,-1.3720000000000003,0.0,2.2058190400000024,46.929700000000004,2.0,2.0,26.0
"InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)",11.0,13.0,5.0,5.0,5.0,-1.0359000000000005,3.0,1.35,-1.078,0.0,1.0730888100000011,43.787200000000006,0.0,2.0,23.0
"InChI=1S/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2",2.0,8.0,5.0,0.0,0.0,0.38369999999999954,4.0,1.9000000000000001,0.27199999999999996,0.0,0.14722568999999966,30.9199,3.0,0.0,18.0
"InChI=1S/C6H11Cl3O3/c7-3-10-1-6(12-5-9)2-11-4-8/h6H,1-5H2",0.0,11.0,12.0,0.0,0.0,1.1281000000000003,8.0,1.46,0.8979999999999999,0.0,1.2726096100000008,48.6879,3.0,0.0,23.0
"InChI=1S/C6H11IO3/c1-4(7)6-9-3-5(2-8)10-6/h4-6,8H,2-3H2,1H3",0.0,10.0,3.0,0.0,0.0,0.7575000000000003,2.0,1.6800000000000002,0.722,0.0,0.5738062500000004,45.045399999999994,2.0,1.0,21.0
"InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3",6.0,16.0,8.0,0.0,0.0,2.7306999999999997,6.0,1.02,1.774,0.0,7.456722489999998,69.55290000000002,0.0,0.0,27.0
"InChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h5H,3-4H2,1-2H3",5.0,8.0,9.0,0.0,0.0,-0.4990000000000012,3.0,1.79,2.07,0.0,0.24900100000000122,30.1527,6.0,0.0,20.0
"InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2",0.0,11.0,12.0,0.0,0.0,-0.242,5.0,1.46,-0.27200000000000013,0.0,0.058564,50.4726,6.0,4.0,24.0
"InChI=1S/C6H12Cl2O/c1-5(3-7)9-6(2)4-8/h5-6H,3-4H2,1-2H3",0.0,8.0,9.0,0.0,0.0,1.3595000000000004,4.0,1.79,2.47,0.0,1.848240250000001,40.8679,3.0,0.0,21.0
"InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2",5.0,13.0,14.0,0.0,0.0,2.2037999999999993,9.0,1.2400000000000002,1.605,0.0,4.856734439999997,56.1287,2.0,0.0,26.0
"InChI=1S/C6H12N2/c1-3-5-7-8-6-4-2/h3-4,7-8H,1-2,5-6H2",2.0,7.0,8.0,0.0,0.0,0.5974000000000009,5.0,1.9000000000000001,1.8140000000000003,0.0,0.35688676000000114,36.318799999999996,3.0,2.0,20.0
"InChI=1S/C6H12N2/c1-3-5-8(7)6-4-2/h3-4H,1-2,5-7H2",2.0,7.0,8.0,0.0,0.0,0.8559000000000011,4.0,1.9000000000000001,-0.15499999999999992,0.0,0.7325648100000018,37.9009,3.0,1.0,20.0
"InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)",4.0,10.0,11.0,0.0,0.0,-0.034,4.0,1.57,-0.248,0.0,0.0011560000000000001,39.0855,4.0,2.0,23.0
"InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2",5.0,13.0,1.0,0.0,0.0,-0.7611000000000006,3.0,1.57,0.7599999999999999,0.0,0.5792732100000009,50.7222,0.0,0.0,23.0
"InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)",2.0,7.0,8.0,0.0,0.0,-0.8595,4.0,1.9000000000000001,2.286,0.0,0.7387402500000001,27.659099999999995,6.0,2.0,21.0
"InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",2.0,9.0,10.0,0.0,0.0,-0.47989999999999977,5.0,1.6800000000000002,-1.495,0.0,0.23030400999999978,40.172000000000004,4.0,2.0,23.0
"InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)",5.0,11.0,5.0,0.0,0.0,-2.543200000000001,2.0,1.57,0.3189999999999996,0.0,6.4678662400000055,31.3753,0.0,2.0,24.0
"InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3",0.0,7.0,8.0,0.0,0.0,-1.1043,5.0,1.9000000000000001,0.6609999999999999,0.0,1.2194784900000002,30.042199999999998,4.0,1.0,22.0
"InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2",0.0,9.0,10.0,0.0,0.0,-1.2981000000000005,6.0,1.6800000000000002,-2.064,0.0,1.6850636100000012,38.865,2.0,3.0,25.0
"InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",7.0,10.0,0.0,6.0,6.0,1.9463999999999997,0.0,1.6800000000000002,2.466,0.0,3.7884729599999987,46.7099,0.0,1.0,13.0
"InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2",7.0,10.0,0.0,6.0,6.0,1.3127999999999997,0.0,1.6800000000000002,2.055,0.0,1.7234438399999994,48.6542,0.0,1.0,14.0
"InChI=1S/C6H6Cl2N2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,9-10H2",8.0,10.0,0.0,6.0,6.0,-0.25259999999999994,0.0,1.6800000000000002,0.9860000000000002,0.0,0.06380675999999996,47.4878,0.0,2.0,16.0
"InChI=1S/C6H6ClN/c7-4-6-2-1-3-8-5-6/h1-3,5H,4H2",6.0,8.0,1.0,6.0,6.0,0.2788999999999998,1.0,1.9000000000000001,0.377,0.0,0.0777852099999999,36.494,0.0,0.0,14.0
"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",7.0,8.0,0.0,6.0,6.0,0.5753999999999999,0.0,1.9000000000000001,0.901,0.0,0.3310851599999999,39.2218,0.0,1.0,14.0
"InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)",14.0,14.0,6.0,5.0,5.0,0.1886999999999998,4.0,1.2400000000000002,1.665,0.0,0.03560768999999993,41.0391,0.0,3.0,20.0
"InChI=1S/C6H6N6O/c1-12(11-13)6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",12.0,14.0,4.0,9.0,10.0,-1.1724,2.0,1.35,-1.201,0.0,1.3745217600000001,45.6415,0.0,1.0,19.0
"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",8.0,8.0,0.0,6.0,6.0,0.27719999999999984,0.0,1.9000000000000001,0.6539999999999999,0.0,0.07683983999999991,34.1668,0.0,2.0,14.0
"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",8.0,8.0,0.0,6.0,6.0,0.27719999999999984,0.0,1.9000000000000001,1.083,0.0,0.07683983999999991,34.1668,0.0,2.0,14.0
"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2",8.0,10.0,1.0,0.0,0.0,-1.5686000000000002,1.0,1.6800000000000002,-0.13000000000000017,0.0,2.4605059600000008,34.9789,0.0,2.0,16.0
"InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",8.0,9.0,0.0,6.0,6.0,-0.6213000000000003,0.0,1.79,0.409,0.0,0.38601369000000035,42.7716,0.0,2.0,16.0
"InChI=1S/C6H7ClN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2",8.0,9.0,0.0,6.0,6.0,-0.6213000000000003,0.0,1.79,0.409,0.0,0.38601369000000035,42.7716,0.0,2.0,16.0
"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",10.0,10.0,4.0,6.0,6.0,-1.7073,2.0,1.6800000000000002,-1.7160000000000002,0.0,2.91487329,38.8918,0.0,2.0,17.0
"InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)",10.0,10.0,4.0,6.0,6.0,-1.1541000000000001,1.0,1.6800000000000002,-0.8250000000000002,0.0,1.3319468100000003,39.9267,0.0,2.0,17.0
"InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2",11.0,11.0,2.0,6.0,6.0,-1.4834,1.0,1.57,0.9069999999999998,0.0,2.20047556,40.2689,0.0,2.0,18.0
"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",8.0,8.0,0.0,6.0,6.0,-0.9900000000000001,0.0,1.9000000000000001,-0.16800000000000004,0.0,0.9801000000000002,38.0554,0.0,2.0,16.0
"InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2",8.0,8.0,2.0,6.0,6.0,-0.05929999999999963,1.0,1.9000000000000001,0.10599999999999993,0.0,0.0035164899999999564,38.8676,0.0,2.0,16.0
"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",9.0,9.0,0.0,6.0,6.0,-1.5531000000000001,0.0,1.79,0.17999999999999994,0.0,2.4121196100000004,39.6609,0.0,3.0,17.0
"InChI=1S/C6H8N4O3S/c1-2-7-5(11)9-6-8-3-4(14-6)10(12)13/h3H,2H2,1H3,(H2,7,8,9,11)",12.0,14.0,6.0,5.0,5.0,0.5521000000000007,4.0,1.2400000000000002,0.47799999999999987,0.0,0.30481441000000076,45.2928,2.0,2.0,22.0
"InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3",6.0,6.0,7.0,0.0,0.0,1.0759999999999994,2.0,2.0100000000000002,1.5110000000000001,0.0,1.1577759999999988,32.5885,6.0,0.0,15.0
"InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)",2.0,12.0,13.0,0.0,0.0,-1.311600000000001,6.0,1.35,-1.791,0.0,1.7202945600000026,38.2419,2.0,3.0,22.0
"InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3",8.0,9.0,0.0,6.0,6.0,-0.5436,0.0,2.01,0.013000000000000012,0.0,0.29550096,42.3374,0.0,2.0,19.0
"InChI=1S/C7H10N2/c8-9-6-7-4-2-1-3-5-7/h1-5,9H,6,8H2",6.0,9.0,3.0,6.0,6.0,0.2035000000000008,2.0,2.01,0.3020000000000002,0.0,0.041412250000000324,43.032,0.0,2.0,19.0
"InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3",9.0,10.0,2.0,6.0,6.0,-1.4886000000000006,1.0,1.9,0.0719999999999999,0.0,2.2159299600000018,44.6989,0.0,2.0,20.0
"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",7.0,11.0,3.0,6.0,6.0,0.26950000000000096,2.0,1.79,1.0950000000000002,0.0,0.07263025000000052,46.001000000000005,3.0,1.0,21.0
"InChI=1S/C7H14N2O/c1-3-4-5-6-8-9(2)7-10/h6-7H,3-5H2,1-2H3",5.0,9.0,10.0,0.0,0.0,-1.1255000000000008,5.0,1.9,1.9420000000000002,0.0,1.2667502500000019,38.31270000000001,5.0,0.0,24.0
"InChI=1S/C7H14N2O/c1-7(2)4-5-8-9(3)6-10/h5-7H,4H2,1-3H3",5.0,9.0,10.0,0.0,0.0,-0.02790000000000062,4.0,1.9,1.8810000000000002,0.0,0.0007784100000000345,40.8586,4.0,0.0,24.0
"InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)",5.0,14.0,4.0,0.0,0.0,0.08409999999999904,5.0,1.46,0.8349999999999997,0.0,0.007072809999999838,55.7243,2.0,1.0,29.0
"InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)",5.0,14.0,7.0,0.0,0.0,0.08409999999999904,5.0,1.46,0.8349999999999997,0.0,0.007072809999999838,55.7243,2.0,1.0,29.0
"InChI=1S/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3",0.0,8.0,9.0,0.0,0.0,0.43169999999999986,3.0,2.01,1.071,0.0,0.1863648899999999,37.693000000000005,3.0,1.0,25.0
"InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)",10.0,12.0,2.0,6.0,6.0,0.5086999999999999,1.0,1.68,1.0110000000000001,0.0,0.25877568999999995,49.937200000000004,0.0,2.0,17.0
"InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H",6.0,10.0,3.0,6.0,6.0,2.8960000000000004,1.0,1.9,2.74,0.0,8.386816000000001,50.67469999999999,0.0,0.0,15.0
"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",12.0,13.0,2.0,9.0,10.0,-0.5291000000000003,1.0,1.68,0.9779999999999998,0.0,0.2799468100000004,41.8757,0.0,1.0,17.0
"InChI=1S/C7H5N3O3S/c8-7-9-4(3-14-7)5-1-2-6(13-5)10(11)12/h1-3H,(H2,8,9)",13.0,15.0,2.0,5.0,5.0,0.42979999999999974,2.0,1.46,1.9609999999999999,0.0,0.1847280399999998,47.89180000000001,0.0,2.0,19.0
"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3",12.0,13.0,2.0,6.0,6.0,0.863,2.0,1.5699999999999998,1.431,0.0,0.744769,39.6648,0.0,0.0,19.0
"InChI=1S/C7H6N4O3S/c8-10-7-9-4(3-15-7)5-1-2-6(14-5)11(12)13/h1-3H,8H2,(H,9,10)",15.0,16.0,2.0,10.0,10.0,-0.16570000000000018,3.0,1.35,0.3759999999999997,0.0,0.02745649000000006,53.17590000000001,0.0,2.0,21.0
"InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2",9.0,11.0,0.0,6.0,6.0,-0.3560000000000002,0.0,1.9,1.1420000000000001,0.0,0.12673600000000015,38.68879999999999,0.0,1.0,16.0
"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2",6.0,8.0,1.0,6.0,6.0,1.9637000000000007,1.0,2.12,1.8670000000000002,0.0,3.8561176900000027,40.0635,0.0,0.0,15.0
"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3",9.0,10.0,2.0,6.0,6.0,1.3564,1.0,1.9,1.4249999999999998,0.0,1.8398209600000002,37.451299999999996,0.0,0.0,17.0
"InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3",10.0,11.0,2.0,6.0,6.0,0.4114000000000003,2.0,1.79,1.273,0.0,0.16924996000000025,39.8128,0.0,0.0,18.0
"InChI=1S/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3",7.0,9.0,0.0,6.0,6.0,1.0217999999999998,0.0,2.01,1.082,0.0,1.0440752399999997,43.503800000000005,0.0,1.0,17.0
"InChI=1S/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3",7.0,9.0,0.0,6.0,6.0,1.0217999999999998,0.0,2.01,1.082,0.0,1.0440752399999997,43.503800000000005,0.0,1.0,17.0
"InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)",10.0,10.0,4.0,6.0,6.0,0.5307000000000002,1.0,1.9,0.665,0.0,0.2816424900000002,43.4962,0.0,2.0,18.0
"InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3",10.0,11.0,2.0,6.0,6.0,0.15969999999999995,1.0,1.79,0.722,0.0,0.025504089999999986,41.00110000000001,0.0,1.0,19.0
"InChI=1S/C7H8N2O2/c8-9-6-3-1-5(2-4-6)7(10)11/h1-4,9H,8H2,(H,10,11)",11.0,11.0,2.0,6.0,6.0,-0.49470000000000014,2.0,1.79,-0.5720000000000001,0.0,0.24472809000000015,44.866800000000005,0.0,3.0,19.0
"InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3",11.0,12.0,2.0,6.0,6.0,-0.7853000000000006,2.0,1.68,0.7809999999999999,0.0,0.6166960900000009,43.36260000000001,0.0,1.0,20.0
"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",8.0,9.0,2.0,6.0,6.0,0.34170000000000034,1.0,2.01,0.9749999999999999,0.0,0.11675889000000023,39.2048,0.0,1.0,17.0
"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",7.0,8.0,0.0,6.0,6.0,0.6531,0.0,2.12,0.9270000000000003,0.0,0.42653961,38.7876,0.0,1.0,17.0
"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",7.0,8.0,0.0,6.0,6.0,0.6531,0.0,2.12,0.9270000000000003,0.0,0.42653961,38.7876,0.0,1.0,17.0
"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",7.0,8.0,0.0,6.0,6.0,0.6531,0.0,2.12,0.7160000000000002,0.0,0.42653961,38.7876,0.0,1.0,17.0
"InChI=1S/C7H9N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)",11.0,11.0,5.0,6.0,6.0,0.46170000000000055,3.0,1.79,1.606,0.0,0.21316689000000053,44.56100000000001,0.0,4.0,20.0
"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",8.0,9.0,2.0,6.0,6.0,-0.2918999999999996,1.0,2.01,0.564,0.0,0.08520560999999977,41.149100000000004,0.0,1.0,18.0
"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",6.0,8.0,2.0,6.0,6.0,1.5146999999999997,1.0,2.34,2.9379999999999993,0.0,2.2943160899999993,40.0862,2.0,0.0,18.0
"InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)",10.0,11.0,4.0,6.0,6.0,1.3285000000000005,2.0,2.01,1.516,0.0,1.7649122500000012,45.543,0.0,3.0,21.0
"InChI=1S/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)",10.0,11.0,5.0,6.0,6.0,0.46450000000000014,2.0,2.01,1.8730000000000002,0.0,0.21576025000000013,47.48430000000001,2.0,2.0,21.0
"InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)",8.0,11.0,2.0,6.0,6.0,0.08339999999999992,2.0,2.01,0.746,0.0,0.0069555599999999865,50.5564,2.0,1.0,21.0
"InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3",7.0,9.0,0.0,6.0,6.0,1.0994999999999993,0.0,2.23,1.1080000000000005,0.0,1.2089002499999983,43.0696,0.0,1.0,20.0
"InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3",7.0,9.0,0.0,6.0,6.0,1.0994999999999993,0.0,2.23,1.1080000000000003,0.0,1.2089002499999983,43.0696,0.0,1.0,20.0
"InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3",8.0,10.0,2.0,6.0,6.0,0.15450000000000041,1.0,2.1199999999999997,0.956,0.0,0.023870250000000127,45.43110000000001,0.0,1.0,21.0
"InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2",2.0,8.0,2.0,0.0,0.0,1.4427999999999996,1.0,2.34,3.6049999999999995,0.0,2.081671839999999,37.0376,2.0,0.0,20.0
"InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2",6.0,10.0,4.0,6.0,6.0,0.45909999999999995,3.0,2.1199999999999997,0.8820000000000001,0.0,0.21077280999999995,47.483799999999995,2.0,2.0,22.0
"InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)",8.0,18.0,1.0,0.0,0.0,-2.3903999999999996,2.0,1.3499999999999999,-1.3050000000000002,0.0,5.7140121599999985,51.724500000000006,0.0,5.0,29.0
"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3",5.0,11.0,4.0,0.0,0.0,0.13409999999999855,2.0,2.01,0.172,0.0,0.017982809999999613,42.01760000000001,0.0,0.0,24.0
"InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3",3.0,11.0,12.0,0.0,0.0,3.166499999999999,6.0,1.9,2.7449999999999997,0.0,10.026722249999995,62.7836,3.0,0.0,26.0
"InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3",3.0,9.0,10.0,0.0,0.0,1.2357000000000002,5.0,2.1199999999999997,2.186000000000001,0.0,1.5269544900000005,39.9681,4.0,0.0,24.0
"InChI=1S/C8H15N3O7/c1-11(10-18)8(17)9-4(2-12)6(15)7(16)5(14)3-13/h2,4-7,13-16H,3H2,1H3,(H,9,17)",6.0,17.0,18.0,0.0,0.0,-1.9049999999999996,8.0,1.2399999999999998,-3.4110000000000005,0.0,3.6290249999999986,57.61230000000001,6.0,5.0,33.0
"InChI=1S/C8H16N2O/c1-3-4-5-6-7-9-10(2)8-11/h7-8H,3-6H2,1-2H3",5.0,10.0,11.0,0.0,0.0,-1.4135000000000009,6.0,2.01,2.511,0.0,1.9979822500000024,41.22430000000001,6.0,0.0,27.0
"InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3",3.0,10.0,11.0,0.0,0.0,-1.1399999999999986,7.0,2.01,2.4250000000000003,0.0,1.2995999999999968,41.5253,4.0,0.0,29.0
"InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3",0.0,8.0,9.0,0.0,0.0,-1.2606000000000002,5.0,2.23,2.855,0.0,1.5891123600000003,35.0636,7.0,1.0,27.0
"InChI=1S/C8H20N2/c1-3-5-7-10(9)8-6-4-2/h3-9H2,1-2H3",2.0,9.0,10.0,0.0,0.0,-1.6084999999999985,6.0,2.1199999999999997,1.315,0.0,2.587272249999995,41.05030000000001,4.0,1.0,30.0
"InChI=1S/C8H20N2/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-8H2,1-2H3",2.0,9.0,10.0,0.0,0.0,-1.8669999999999987,7.0,2.1199999999999997,3.284,0.0,3.485688999999995,39.4682,4.0,2.0,30.0
"InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12)",16.0,17.0,3.0,10.0,10.0,0.14440000000000008,3.0,1.46,0.945,0.0,0.020851360000000024,55.02060000000001,0.0,1.0,21.0
"InChI=1S/C8H6N4O4/c9-8-10-6(11-16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,10,11)",16.0,17.0,2.0,5.0,5.0,0.12120000000000017,3.0,1.46,0.6649999999999998,0.0,0.014689440000000041,48.80260000000001,2.0,2.0,22.0
"InChI=1S/C8H6N4O4S/c1-4(13)9-8-11-10-7(17-8)5-2-3-6(16-5)12(14)15/h2-3H,1H3,(H,9,11,13)",16.0,18.0,4.0,10.0,10.0,0.7578999999999998,3.0,1.3499999999999999,1.569,0.0,0.5744124099999997,56.40320000000001,2.0,1.0,23.0
"InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)",17.0,18.0,4.0,10.0,10.0,0.27930000000000005,4.0,1.3499999999999999,1.9069999999999996,0.0,0.07800849000000003,57.720600000000005,0.0,2.0,23.0
"InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)",16.0,18.0,2.0,5.0,5.0,-0.7828,3.0,1.3499999999999999,0.24199999999999994,0.0,0.6127758400000001,50.3426,0.0,1.0,23.0
"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",8.0,8.0,2.0,6.0,6.0,1.9152999999999998,1.0,2.34,2.9369999999999994,0.0,3.668374089999999,39.8829,2.0,0.0,16.0
"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2",6.0,10.0,0.0,6.0,6.0,1.0149000000000001,1.0,2.23,1.0050000000000003,0.0,1.0300220100000004,39.4649,0.0,0.0,17.0
"InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)",12.0,13.0,7.0,6.0,6.0,-1.1835,3.0,1.7899999999999998,0.051000000000000045,0.0,1.40067225,47.50849999999999,2.0,2.0,22.0
"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)",10.0,11.0,4.0,6.0,6.0,0.32179999999999925,1.0,2.01,0.6159999999999999,0.0,0.10355523999999952,45.78980000000001,2.0,2.0,20.0
"InChI=1S/C9H10N4S/c10-7-3-1-6(2-4-7)8-5-14-9(12-8)13-11/h1-5H,10-11H2,(H,12,13)",14.0,15.0,2.0,11.0,11.0,-0.45199999999999974,2.0,1.9000000000000001,-0.1680000000000002,0.0,0.20430399999999976,63.95080000000001,0.0,3.0,24.0
"InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3",6.0,11.0,5.0,6.0,6.0,1.1382,3.0,2.23,1.3330000000000002,0.0,1.2954992400000003,46.16400000000001,2.0,0.0,21.0
"InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)",10.0,12.0,3.0,6.0,6.0,0.878,3.0,2.12,1.629,0.0,0.770884,49.14940000000001,2.0,2.0,23.0
"InChI=1S/C9H12N2O2/c1-7(13)10-11-9-4-2-8(6-12)3-5-9/h2-5,11-12H,6H2,1H3,(H,10,13)",10.0,13.0,5.0,6.0,6.0,-0.17980000000000032,3.0,2.0100000000000002,0.8059999999999999,0.0,0.03232804000000011,53.54100000000001,2.0,3.0,25.0
"InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3",7.0,10.0,0.0,6.0,6.0,1.5459,0.0,2.3400000000000003,1.2890000000000006,0.0,2.38980681,47.351600000000005,0.0,1.0,23.0
"InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3",7.0,10.0,0.0,6.0,6.0,1.5459,0.0,2.3400000000000003,1.5000000000000004,0.0,2.38980681,47.351600000000005,0.0,1.0,23.0
"InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2",5.0,19.0,20.0,0.0,0.0,5.152499999999999,12.0,1.2400000000000002,5.549999999999998,2.0,26.54825624999999,101.0702,3.0,0.0,35.0
"InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H",11.0,17.0,5.0,6.0,6.0,3.9435000000000002,2.0,1.6800000000000002,2.4139999999999997,0.0,15.551192250000001,69.40480000000001,0.0,0.0,20.0
"InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)",2.0,20.0,2.0,0.0,0.0,2.4423999999999992,2.0,1.35,1.2850000000000004,0.0,5.965317759999996,71.775,0.0,2.0,23.0
"InChI=1S/C9H4F3N3O4S/c10-9(11,12)7(16)14-8-13-4(3-20-8)5-1-2-6(19-5)15(17)18/h1-3H,(H,13,14,16)",16.0,21.0,7.0,10.0,10.0,1.3114000000000003,4.0,1.2400000000000002,1.8800000000000003,0.0,1.719769960000001,60.1028,2.0,1.0,24.0
"InChI=1S/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)",14.0,16.0,2.0,6.0,6.0,0.8468000000000001,2.0,1.79,2.1259999999999994,0.0,0.7170702400000002,57.330400000000004,0.0,2.0,22.0
"InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)",9.0,21.0,2.0,14.0,15.0,-0.5737000000000003,3.0,1.35,-0.01599999999999968,0.0,0.32913169000000037,64.1149,0.0,1.0,26.0
"InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2",5.0,17.0,5.0,0.0,0.0,3.2344999999999997,2.0,1.6800000000000002,2.268,0.0,10.461990249999998,68.18180000000001,0.0,0.0,24.0
"InChI=1S/C9H8N4O2S/c10-12-9-11-8(5-16-9)6-1-3-7(4-2-6)13(14)15/h1-5H,10H2,(H,11,12)",16.0,17.0,2.0,11.0,11.0,0.2513000000000001,3.0,1.6800000000000002,0.5409999999999996,0.0,0.06315169000000004,62.61450000000001,0.0,2.0,24.0
"InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2",9.0,12.0,0.0,6.0,6.0,0.7671,0.0,2.23,0.768,0.0,0.58844241,44.76970000000001,0.0,0.0,19.0
"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)",13.0,13.0,5.0,6.0,6.0,0.20289999999999986,2.0,2.0100000000000002,0.8879999999999999,0.0,0.04116840999999994,50.40950000000001,3.0,3.0,21.0
"InChI=1S/CCl4/c2-1(3,4)5",0.0,4.0,4.0,0.0,0.0,3.5846,0.0,1.1300000000000001,2.8640000000000003,0.0,12.84935716,26.849,0.0,0.0,5.0
"InChI=1S/CH4N2O/c2-3-1-4/h1H,2H2,(H,3,4)",4.0,3.0,4.0,0.0,0.0,-0.746,0.0,1.24,-0.6330000000000002,0.0,0.556516,15.1129,0.0,2.0,8.0
"InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)",5.0,4.0,5.0,0.0,0.0,-0.6699999999999999,1.0,1.1300000000000001,-0.664,0.0,0.4488999999999999,16.2616,0.0,4.0,10.0
"InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3",2.0,2.0,3.0,0.0,0.0,-0.9136000000000001,0.0,1.35,-0.79,0.0,0.8346649600000001,14.2808,0.0,2.0,9.0
"InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)",5.0,4.0,5.0,0.0,0.0,-0.6577999999999999,0.0,0.9099999999999999,-1.764,0.0,0.4327008399999999,13.197199999999999,0.0,2.0,7.0
InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,10.0,11.0,0.0,10.0,11.0,1.9478,0.0,2.56,3.2239999999999993,0.0,3.79392484,49.1528,0.0,0.0,18.0
InChI=1S/C11H7N3O3/c15-14(16)11-5-4-9(17-11)8-7-12-10-3-1-2-6-13(8)10/h1-7H,17.0,19.0,2.0,14.0,15.0,-0.9263999999999997,2.0,2.01,1.396,0.0,0.8582169599999994,59.93250000000001,0.0,0.0,24.0
InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H,14.0,20.0,0.0,12.0,12.0,2.1861999999999995,0.0,2.12,4.158,0.0,4.779470439999998,81.3254,0.0,0.0,22.0
InChI=1S/C12H5Cl5/c13-8-3-1-2-6(10(8)15)7-4-5-9(14)12(17)11(7)16/h1-5H,12.0,18.0,0.0,12.0,12.0,4.2591,1.0,2.2300000000000004,4.271000000000001,0.0,18.13993281,83.05239999999999,0.0,0.0,22.0
InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H,16.0,19.0,2.0,12.0,12.0,2.0031,3.0,2.12,3.1119999999999997,0.0,4.01240961,73.83200000000001,0.0,0.0,25.0
InChI=1S/C12HBr9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H,12.0,22.0,0.0,12.0,12.0,6.4899,1.0,1.7900000000000003,8.163000000000002,1.0,42.118802009999996,127.2792,0.0,0.0,22.0
InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H,14.0,19.0,4.0,12.0,12.0,4.4056999999999995,2.0,2.56,4.066000000000001,0.0,19.410192489999996,88.31569999999999,2.0,0.0,26.0
InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H,20.0,24.0,0.0,20.0,24.0,3.113199999999999,0.0,3.66,5.956000000000001,1.0,9.692014239999994,93.42519999999999,0.0,0.0,32.0
InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H,22.0,26.0,0.0,22.0,26.0,3.5810000000000004,0.0,3.88,6.650000000000002,1.0,12.823561000000003,103.7438,0.0,0.0,36.0
InChI=1S/C24H12O2/c25-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)26/h1-12H,26.0,31.0,0.0,22.0,23.0,2.662199999999999,0.0,3.8799999999999994,3.0999999999999988,0.0,7.087308839999995,111.9956,0.0,0.0,38.0
InChI=1S/C2Cl2/c3-1-2-4,2.0,3.0,4.0,0.0,0.0,0.9712,0.0,1.46,1.986,0.0,0.9432294399999999,20.1838,2.0,0.0,4.0
InChI=1S/C2Cl4/c3-1(4)2(5)6,2.0,5.0,6.0,0.0,0.0,2.4288,0.0,1.24,3.026,0.0,5.899069439999999,30.9454,2.0,0.0,6.0
InChI=1S/C2F4/c3-1(4)2(5)6,2.0,5.0,6.0,0.0,0.0,1.2816,0.0,1.24,1.182,0.0,1.6424985600000002,12.4054,2.0,0.0,6.0
InChI=1S/C2H2Cl2/c1-2(3)4/h1H2,2.0,3.0,4.0,0.0,0.0,1.688,0.0,1.46,1.933,0.0,2.849344,20.4606,2.0,0.0,6.0
InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H,0.0,5.0,6.0,0.0,0.0,2.3992,1.0,1.24,2.576,0.0,5.75616064,30.7638,2.0,0.0,8.0
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2,0.0,3.0,4.0,0.0,0.0,1.8008000000000002,1.0,1.46,2.416,0.0,3.2428806400000005,26.6226,2.0,0.0,8.0
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,0.0,3.0,4.0,0.0,0.0,1.5118,1.0,1.46,1.74,0.0,2.2855392400000003,20.6556,2.0,0.0,8.0
InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2,0.0,4.0,5.0,0.0,0.0,0.9243,2.0,1.3499999999999999,0.834,0.0,0.85433049,22.2913,0.0,0.0,9.0
InChI=1S/C2H4O/c1-2-3-1/h1-2H2,0.0,3.0,0.0,0.0,0.0,-0.13089999999999988,0.0,1.5699999999999998,-0.19,0.0,0.01713480999999997,11.0435,0.0,0.0,7.0
InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3,3.0,4.0,5.0,0.0,0.0,0.09079999999999971,1.0,1.3499999999999999,-0.275,0.0,0.008244639999999949,20.0505,0.0,0.0,11.0
InChI=1S/C2HCl3/c3-1-2(4)5/h1H,2.0,4.0,5.0,0.0,0.0,1.7428,0.0,1.3499999999999999,2.6420000000000003,0.0,3.0373518399999995,25.2622,2.0,0.0,6.0
InChI=1S/C3H4O2/c4-2-1-3-5/h1-4H,5.0,4.0,5.0,0.0,0.0,-0.46859999999999996,1.0,1.57,-0.043999999999999984,0.0,0.21958595999999997,18.056900000000002,3.0,1.0,9.0
InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2,3.0,5.0,0.0,0.0,0.0,-0.044700000000000295,0.0,1.57,-0.13900000000000007,0.0,0.0019980900000000266,15.5531,0.0,0.0,9.0
InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3,3.0,5.0,6.0,0.0,0.0,0.5737999999999999,1.0,1.46,0.248,0.0,0.32924643999999986,24.972300000000004,0.0,0.0,12.0
InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,5.0,5.0,0.0,5.0,5.0,-0.26050000000000006,0.0,1.7899999999999998,0.7090000000000001,0.0,0.06786025000000004,20.7397,0.0,0.0,9.0
InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2,0.0,6.0,7.0,0.0,0.0,1.3809000000000002,4.0,1.5699999999999998,1.55,0.0,1.9068848100000007,31.6991,2.0,0.0,15.0
InChI=1S/C4H8Cl2O2/c5-3-7-1-2-8-4-6/h1-4H2,0.0,7.0,8.0,0.0,0.0,0.7934000000000005,5.0,1.46,0.6439999999999999,0.0,0.6294835600000008,33.3348,2.0,0.0,16.0
InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,3.0,7.0,1.0,0.0,0.0,-0.6666000000000003,1.0,1.5699999999999998,0.45999999999999996,0.0,0.4443555600000004,23.9047,0.0,0.0,15.0
InChI=1S/C4H8N4O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H2,3.0,10.0,1.0,0.0,0.0,-0.1811999999999997,2.0,1.2399999999999998,-0.5120000000000001,0.0,0.03283343999999989,36.163,0.0,0.0,18.0
InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,0.0,5.0,0.0,0.0,0.0,-0.7069000000000004,0.0,1.7899999999999998,0.5259999999999999,0.0,0.4997076100000006,16.8667,0.0,0.0,13.0
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,0.0,6.0,0.0,0.0,0.0,-0.26179999999999976,0.0,1.68,-0.38,0.0,0.06853923999999988,22.087,0.0,0.0,14.0
InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2,3.0,8.0,1.0,0.0,0.0,-0.9546000000000001,1.0,1.6799999999999997,0.8179999999999998,0.0,0.9112611600000002,26.816300000000005,0.0,0.0,18.0
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,7.0,7.0,1.0,5.0,5.0,-0.37870000000000015,1.0,1.7899999999999998,0.418,0.0,0.14341369000000012,27.1196,0.0,0.0,11.0
InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,6.0,6.0,0.0,6.0,6.0,-0.2814000000000002,0.0,1.8999999999999997,-0.04099999999999998,0.0,0.07918596000000011,27.386300000000002,0.0,0.0,11.0
InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9,9.0,14.0,2.0,6.0,6.0,2.7535,1.0,1.2400000000000002,3.918,0.0,7.581762249999999,56.750299999999996,0.0,0.0,14.0
InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,6.0,12.0,0.0,6.0,6.0,3.6155999999999997,0.0,1.46,4.2780000000000005,0.0,13.072563359999998,59.253,0.0,0.0,12.0
InChI=1S/C6H12N2O/c9-7-8-5-3-1-2-4-6-8/h1-6H2,3.0,9.0,1.0,0.0,0.0,-1.2425999999999993,1.0,1.79,1.176,0.0,1.544054759999998,29.727900000000005,0.0,0.0,21.0
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,6.0,8.0,0.0,6.0,6.0,2.1407999999999996,0.0,1.9000000000000001,1.9700000000000002,0.0,4.583024639999998,40.3882,0.0,0.0,12.0
InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,9.0,10.0,2.0,6.0,6.0,1.2786999999999997,1.0,1.6800000000000002,1.6099999999999999,0.0,1.6350736899999994,37.8855,0.0,0.0,14.0
InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,9.0,10.0,2.0,6.0,6.0,1.2786999999999997,1.0,1.6800000000000002,1.6099999999999999,0.0,1.6350736899999994,37.8855,0.0,0.0,14.0
InChI=1S/C6H4F4N2/c7-1-2(8)5(11)4(10)6(12)3(1)9/h11-12H2,8.0,12.0,0.0,6.0,6.0,-1.3508000000000002,0.0,1.46,0.296,0.0,1.8246606400000005,38.5666,0.0,2.0,16.0
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H,8.0,8.0,0.0,0.0,0.0,-0.018799999999999956,0.0,1.9000000000000001,-0.22799999999999998,0.0,0.0003534399999999983,31.0288,0.0,0.0,12.0
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,9.0,9.0,2.0,6.0,6.0,0.9100000000000004,1.0,1.79,1.2439999999999998,0.0,0.8281000000000006,33.1693,0.0,0.0,14.0
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,6.0,6.0,0.0,6.0,6.0,1.4033999999999995,0.0,2.12,2.082,0.0,1.9695315599999987,30.955799999999996,0.0,0.0,12.0
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,0.0,12.0,0.0,0.0,0.0,4.163399999999999,0.0,1.46,3.834,0.0,17.333899559999995,54.080999999999996,0.0,0.0,18.0
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,7.0,12.0,0.0,6.0,6.0,2.6837999999999997,0.0,1.46,3.62,0.0,7.202782439999998,56.1423,0.0,1.0,13.0
InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3,7.0,13.0,2.0,6.0,6.0,2.7482999999999995,1.0,1.5699999999999998,3.9410000000000003,0.0,7.553152889999997,61.1803,0.0,0.0,16.0
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,8.0,8.0,1.0,6.0,6.0,1.0154,1.0,2.12,1.0630000000000002,0.0,1.0310371600000001,36.0296,0.0,0.0,14.0
InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,9.0,10.0,0.0,9.0,10.0,0.5537000000000004,0.0,2.23,1.313,0.0,0.30658369000000046,40.2428,0.0,0.0,15.0
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,11.0,12.0,0.0,6.0,6.0,1.0310000000000001,0.0,2.23,1.022,0.0,1.0629610000000003,45.598600000000005,0.0,0.0,17.0
InChI=1S/CH2Cl2/c2-1-3/h1H2,0.0,2.0,2.0,0.0,0.0,1.0729,0.0,1.35,1.5190000000000001,0.0,1.15111441,16.438299999999998,0.0,0.0,5.0
InChI=1S/CH3NO2/c1-2(3)4/h1H3,2.0,3.0,4.0,0.0,0.0,-0.28059999999999996,0.0,1.24,0.34799999999999986,0.0,0.07873635999999998,8.3023,0.0,0.0,7.0
InChI=1S/CHBr2Cl/c2-1(3)4/h1H,0.0,3.0,3.0,0.0,0.0,2.0248,0.0,1.24,2.75,0.0,4.099815039999999,26.981199999999998,0.0,0.0,5.0
InChI=1S/CHBrCl2/c2-1(3)4/h1H,0.0,3.0,3.0,0.0,0.0,1.8209999999999997,0.0,1.24,2.412,0.0,3.316040999999999,24.1727,0.0,0.0,5.0
InChI=1S/CHCl3/c2-1(3)4/h1H,0.0,3.0,3.0,0.0,0.0,1.6172,0.0,1.24,2.074,0.0,2.6153358399999997,21.364199999999997,0.0,0.0,5.0