smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(Nc1cn[nH]c1)c1ccc(OC(F)F)cc1 | {
"ESOL (logS)": -6.7862084000000005,
"LogP": 3.1842000000000006,
"Molecular Weight": 253.25199999999998,
"QED": 0.8599541285810508
} | C12H13F2N3O | ['[4*]C([8*])C', '[5*]N[5*]', '[16*]c1cn[nH]c1', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)NCCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)NCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)NCCCC(=O)Nc7cn(C)c(C(=O)Nc8cc(C(=O)NCCC(=O)Nc9cn(C)c(C(=O)Nc%10cc(C(=O)NCCC(=O)Nc%11cn(C)c(C(=O)Nc%12cc(C(=O)NCCC(=O)NCCCN(C)CCCNC(=O)CCCc%13ccc(N(CCCl)CCCl)cc%13)n(C)c%12)n%11)n(C)c%10)n9)n(C)c8)n7)n(C)c6)n5)n(C)c4)n3)n... | {
"ESOL (logS)": -57.681153399999985,
"LogP": 4.145099999999983,
"Molecular Weight": 2385.441999999999,
"QED": 0.01879973791303107
} | C108H136Cl2N40O20 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1cn(C)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1cn(C)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6... |
Cn1nccc1NC(=O)c1cc(Br)ccc1Cl | {
"ESOL (logS)": -4.951963000000001,
"LogP": 3.088300000000001,
"Molecular Weight": 314.57000000000005,
"QED": 0.9256935979193833
} | C11H9BrClN3O | ['[14*]c1ccnn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Br)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccnn1C', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(Br)ccc1Cl', ['6', '16']]] |
C=CC1(C)CC(=O)OC(COCc2ccccc2)C1 | {
"ESOL (logS)": -6.909757600000001,
"LogP": 3.1011000000000015,
"Molecular Weight": 260.333,
"QED": 0.6025523561140554
} | C16H20O3 | ['[13*]C1CC(C)(C=C)CC(=O)O1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*]C1CC(C)(C=C)CC(=O)O1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC1=C(C(=O)OC)C(c2cc(C)nn2C)n2ncnc2N1 | {
"ESOL (logS)": -4.0788682,
"LogP": 1.17202,
"Molecular Weight": 302.33799999999997,
"QED": 0.8565287917560244
} | C14H18N6O2 | ['[1*]C(=O)C1=C(CC)Nc2ncnn2C1c1cc(C)nn1C', '[3*]OC'] | [['[1*]C(=O)C1=C(CC)Nc2ncnn2C1c1cc(C)nn1C', '[3*]OC', ['1', '3']]] |
Cc1ccc(NCC(=O)NCc2ccccc2)cc1 | {
"ESOL (logS)": -6.568556200000001,
"LogP": 2.723320000000001,
"Molecular Weight": 254.33300000000003,
"QED": 0.8610575220307226
} | C16H18N2O | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(C)c1ccc(S(=O)(=O)NC2CC2)cc1 | {
"ESOL (logS)": -6.576579400000002,
"LogP": 2.6408000000000014,
"Molecular Weight": 253.36699999999996,
"QED": 0.8765218571155501
} | C13H19NO2S | ['[8*]C(C)CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]C(C)CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
COC(=O)CCCN(C)C(=O)Cn1cccnc1=O | {
"ESOL (logS)": -5.323753999999999,
"LogP": -0.34509999999999996,
"Molecular Weight": 267.285,
"QED": 0.6582622706988455
} | C12H17N3O4 | ['[3*]OC', '[1*]C(=O)CCC[4*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1cccnc1=O'] | [['[1*]C(=O)CCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cccnc1=O', ['8', '9']]] |
Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-n2nccn2)c1 | {
"ESOL (logS)": -6.1824026,
"LogP": 1.3381199999999998,
"Molecular Weight": 375.38500000000005,
"QED": 0.6547968428792552
} | C16H14FN5O3S | ['[16*]c1cc([16*])cc(C)c1', '[6*]C(=O)NNS(=O)(=O)c1ccccc1F', '[9*]n1nccn1'] | [['[6*]C(=O)NNS(=O)(=O)c1ccccc1F', '[16*]c1cc([16*])cc(C)c1', ['6', '16']], ['[9*]n1nccn1', '[16*]c1cc([16*])cc(C)c1', ['9', '16']]] |
O=P(O)(O)C(Nc1cccc(C(F)(F)F)c1)P(=O)(O)O | {
"ESOL (logS)": -5.4561572,
"LogP": 1.7563000000000004,
"Molecular Weight": 335.111,
"QED": 0.5305663180642227
} | C8H10F3NO6P2 | ['[5*]NC(P(=O)(O)O)P(=O)(O)O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[5*]NC(P(=O)(O)O)P(=O)(O)O', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1nn(C2CCCC2)c2oc(=O)cc(C(F)(F)F)c12 | {
"ESOL (logS)": -4.2528152000000015,
"LogP": 3.431820000000002,
"Molecular Weight": 286.253,
"QED": 0.8065438485070142
} | C13H13F3N2O2 | ['[9*]n1nc(C)c2c([16*])cc(=O)oc21', '[15*]C1CCCC1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[9*]n1nc(C)c2c([16*])cc(=O)oc21', ['8', '16']], ['[9*]n1nc(C)c2c([16*])cc(=O)oc21', '[15*]C1CCCC1', ['9', '15']]] |
Cn1c(=O)cc2c3c(c(N4CCCCC4)ccc31)C(=O)c1ccccc1-2 | {
"ESOL (logS)": -4.807692800000001,
"LogP": 3.7402000000000024,
"Molecular Weight": 344.414,
"QED": 0.5281873047183174
} | C22H20N2O2 | ['[16*]c1ccc2c3c(cc(=O)n2C)-c2ccccc2C(=O)c13', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[16*]c1ccc2c3c(cc(=O)n2C)-c2ccccc2C(=O)c13', ['5', '16']]] |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)=CCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+] | {
"ESOL (logS)": -8.589948599999984,
"LogP": -8.864200000000027,
"Molecular Weight": 617.4830000000002,
"QED": 0.10676297335173128
} | C24H37N3Na4O6P2 | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=CC[8*]', '[9*]n1cc([14*])nn1', '[8*]CC(P(=O)([O-])[O-])P(=O)([O-])[O-]', '[Na+]', '[Na+]', '[Na+]', '[Na+]'] | [['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CC(P(=O)([O-])[O-])P(=O)([O-])[O-]', '[9*]n1cc([14*... |
CCCCCOC(=O)[C@@H](NP1(=O)CO[C@@H](COc2ncc(F)c(N)n2)CO1)C(C)C | {
"ESOL (logS)": -11.6031674,
"LogP": 2.4902999999999995,
"Molecular Weight": 448.4320000000002,
"QED": 0.29521623302960903
} | C18H30FN4O6P | ['[4*]CCCCC', '[3*]O[3*]', '[1*]C(=O)[C@@H](NP1(=O)CO[C@@H]([13*])CO1)C(C)C', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ncc(F)c(N)n1'] | [['[1*]C(=O)[C@@H](NP1(=O)CO[C@@H]([13*])CO1)C(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc(F)c(N)n1', ['3', '14']], ['[4*]C[8*]', '[1*]C(=O)[C@@H](NP1(=O)CO[C@@H]([13*])CO1)C(C)C', ['8', '13']]] |
CCOC(=O)Cc1csc(NC(NC(=O)OCC)(C(=O)OCC)C(F)(F)F)n1 | {
"ESOL (logS)": -9.827778200000001,
"LogP": 2.2283999999999997,
"Molecular Weight": 427.4010000000002,
"QED": 0.3502176326005369
} | C15H20F3N3O6S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)C([4*])([4*])C(F)(F)F', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])([4*])C(F)(F)F', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([... |
CC(C)(C)c1ccc(C(=O)N(CCC#N)CC(F)(F)F)cc1 | {
"ESOL (logS)": -7.062913400000002,
"LogP": 3.902280000000003,
"Molecular Weight": 312.3349999999999,
"QED": 0.8460062530647872
} | C16H19F3N2O | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(-n2nc(C)c3c2OC[C@H]2COc4ccc5c(C)cc(=O)oc5c4[C@@H]32)cc1 | {
"ESOL (logS)": -5.548880000000003,
"LogP": 4.436860000000004,
"Molecular Weight": 414.4610000000002,
"QED": 0.43105278233059174
} | C25H22N2O4 | ['[16*]c1ccc(C)cc1', '[9*]n1nc(C)c2c1OC[C@H]1COc3ccc4c(C)cc(=O)oc4c3[C@@H]21'] | [['[9*]n1nc(C)c2c1OC[C@H]1COc3ccc4c(C)cc(=O)oc4c3[C@@H]21', '[16*]c1ccc(C)cc1', ['9', '16']]] |
CC1CCN(C(=O)c2ccc(NC(=O)NC(C)CO)cc2)CC1 | {
"ESOL (logS)": -5.682741,
"LogP": 2.061,
"Molecular Weight": 319.4050000000001,
"QED": 0.7943323623673916
} | C17H25N3O3 | ['[5*]N1CCC(C)CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)CO'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(=O)NS(=O)(=O)c1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1 | {
"ESOL (logS)": -6.204359,
"LogP": 1.0340199999999997,
"Molecular Weight": 420.47200000000015,
"QED": 0.5614400800413858
} | C17H16N4O5S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[10*]N1C(=O)CC([15*])C1=O', '[11*]S[11*]', '[14*]c1nccc(C)n1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[10*]N1C(=O)CC([15*])C1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['10', '16']], ['[11*]S[11*]', '[14*]c1nccc(C)n1', ['11', '14']], ['[11*]S[11*]', '[10*]N1C(=O)CC([15*])C1=O', ['11', '15']]] |
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/c2ccc(OC)cc2)OC1=O | {
"ESOL (logS)": -8.906590000000005,
"LogP": 4.817500000000004,
"Molecular Weight": 450.5750000000002,
"QED": 0.49701065678295353
} | C28H34O5 | ['[7*]=C[C@@H]1C(=C)CC[C@@H]2[C@@]([15*])(C)[C@H](O)CC[C@@]12C', '[8*]CO', '[7*]=CC1=CC(=[7*])OC1=O', '[7*]=Cc1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=C[C@@H]1C(=C)CC[C@@H]2[C@@]([15*])(C)[C@H](O)CC[C@@]12C', '[7*]=CC1=CC(=[7*])OC1=O', ['7', '7']], ['[7*]=CC1=CC(=[7*])OC1=O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[8*]CO', '[7*]=C[C@@H]1C(=C)CC[C@@H]2[C@@]([15*])(C)[C@H](O)CC[C@@]12C', ['8', '15']]] |
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCCC2)c1 | {
"ESOL (logS)": -8.158151200000002,
"LogP": 3.0429000000000013,
"Molecular Weight": 358.8910000000002,
"QED": 0.8494363866435479
} | C16H23ClN2O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['6', '16']]] |
CCOC(=O)C1CCCN(Cc2cn(CC(O)COC(=O)NCc3ccccc3)nn2)C1 | {
"ESOL (logS)": -10.120739,
"LogP": 1.3405,
"Molecular Weight": 445.52000000000015,
"QED": 0.5261425395912684
} | C22H31N5O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[4*]CC(O)C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O... |
COC(=O)c1cccc(CCNC(=O)N2CCCC(OC)C2)c1 | {
"ESOL (logS)": -6.3531548,
"LogP": 1.8360999999999996,
"Molecular Weight": 320.389,
"QED": 0.8406758985687591
} | C17H24N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cccc([16*])c... |
NC1=NC(c2cccnc2)Cc2ccsc21 | {
"ESOL (logS)": -3.0235636,
"LogP": 2.1458000000000004,
"Molecular Weight": 229.308,
"QED": 0.814183236371423
} | C12H11N3S | ['[13*]C1Cc2ccsc2C(N)=N1', '[16*]c1cccnc1'] | [['[13*]C1Cc2ccsc2C(N)=N1', '[16*]c1cccnc1', ['13', '16']]] |
CC(Sc1ccccc1)C(=O)NCC1Cc2ccccc2O1 | {
"ESOL (logS)": -7.290089400000001,
"LogP": 3.2871000000000015,
"Molecular Weight": 313.422,
"QED": 0.8609567475493842
} | C18H19NO2S | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1Cc2ccccc2O1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*]C1Cc2ccccc2O1', ['8', '13']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CC1(C)C(=O)OC(c2ccc([N+](=O)[O-])cc2)C(C)(C)C1=O | {
"ESOL (logS)": -4.5690246000000005,
"LogP": 2.8142000000000005,
"Molecular Weight": 291.30300000000005,
"QED": 0.3617168283178864
} | C15H17NO5 | ['[13*]C1OC(=O)C(C)(C)C(=O)C1(C)C', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[13*]C1OC(=O)C(C)(C)C(=O)C1(C)C', '[16*]c1ccc([N+](=O)[O-])cc1', ['13', '16']]] |
C=C1/C=C/C(=O)N(CC(F)(F)F)CC(=O)N[C@@H]([C@H](O)C(=O)OC)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 | {
"ESOL (logS)": -18.2087246,
"LogP": 4.7268000000000026,
"Molecular Weight": 689.813,
"QED": 0.15558927363828515
} | C34H54F3N3O8 | ['[10*]N1CC(=O)N[C@@H]([13*])C(=O)O[C@@H]([13*])[C@H](C)C(=O)NC(=C)/C=C/C1=O', '[8*]CC(F)(F)F', '[1*]C(=O)[C@H]([8*])O', '[3*]OC', '[8*][C@H](C)CCCCCCCCCCCC(C)C'] | [['[1*]C(=O)[C@H]([8*])O', '[3*]OC', ['1', '3']], ['[8*]CC(F)(F)F', '[10*]N1CC(=O)N[C@@H]([13*])C(=O)O[C@@H]([13*])[C@H](C)C(=O)NC(=C)/C=C/C1=O', ['8', '10']], ['[1*]C(=O)[C@H]([8*])O', '[10*]N1CC(=O)N[C@@H]([13*])C(=O)O[C@@H]([13*])[C@H](C)C(=O)NC(=C)/C=C/C1=O', ['8', '13']], ['[8*][C@H](C)CCCCCCCCCCCC(C)C', '[10*]N1C... |
CCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3ccccc3OC)c3ccccc23)sc2c1CCC2 | {
"ESOL (logS)": -14.390601600000004,
"LogP": 5.537600000000005,
"Molecular Weight": 577.728,
"QED": 0.17952550749648513
} | C30H31N3O5S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC2', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1cc([16*])c2ccccc21', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]',... |
C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/OC[C@@H](O)COCc1ccco1 | {
"ESOL (logS)": -16.336269400000006,
"LogP": 5.004320000000006,
"Molecular Weight": 587.6690000000002,
"QED": 0.09227625956816285
} | C34H37NO8 | ['[1*]C(=O)CC/C(C)=N\\O[3*]', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1[15*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)CC/C(C)=N\\O[3*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)CC/C(C)=N\\O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1[15*]', ['3', '15']],... |
COc1ccc(CN(C(=O)Cn2cc(CSc3nc4ccccc4s3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1 | {
"ESOL (logS)": -15.094810000000004,
"LogP": 5.447900000000006,
"Molecular Weight": 591.7150000000003,
"QED": 0.17542238152045989
} | C29H29N5O5S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nc2ccccc2s1', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]... |
CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)OC(C)C)ncc1Cl | {
"ESOL (logS)": -10.141000400000003,
"LogP": 5.249800000000004,
"Molecular Weight": 528.9720000000003,
"QED": 0.39688152006200217
} | C25H26ClFN6O4 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc(F)c1[16*]', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[5*]N1CCCOc2cc([16*])ccc21', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCOc2cc([16*])ccc21', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c... |
CC(C)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1 | {
"ESOL (logS)": -15.485572600000006,
"LogP": 7.659700000000008,
"Molecular Weight": 636.7680000000003,
"QED": 0.1678256232771058
} | C37H34F2N4O2S | ['[4*]C(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1c(=O)c2c([16*])c([14*])sc2n([9*])c1=O', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1c(F)cccc1F'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1c(=O)c2c([16*])c([14*])sc2n([9*])c1=O', ['8', '9']], ['[4*]C[8*]', '[9*]n1c(=O)c2c([16*])c([14*])sc2n([9*])c1=O', ['8', ... |
CNc1ccc(Br)cc1Br | {
"ESOL (logS)": -4.140256600000002,
"LogP": 3.253300000000001,
"Molecular Weight": 264.948,
"QED": 0.8212569440314278
} | C7H7Br2N | ['[5*]NC', '[16*]c1ccc(Br)cc1Br'] | [['[5*]NC', '[16*]c1ccc(Br)cc1Br', ['5', '16']]] |
CC(=O)c1ccc(N=C(S)Nc2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1 | {
"ESOL (logS)": -10.526884800000001,
"LogP": 4.517220000000002,
"Molecular Weight": 535.6510000000003,
"QED": 0.13937654324230095
} | C26H25N5O4S2 | ['[6*]C(C)=O', '[5*]NC(S)=Nc1ccc([16*])cc1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]NC(S)=Nc1ccc([16*])cc1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[6*]C(C)=O', '[5*]NC(S)=Nc1ccc([16*])cc1', ['6', '16']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']]] |
CCOCc1nc2c(c(N[C@@H]3COC4(CCCC4)C3)n1)CC[NH2+]CC2 | {
"ESOL (logS)": -5.981275600000002,
"LogP": 1.1887000000000014,
"Molecular Weight": 347.4830000000002,
"QED": 0.8370045292143448
} | C19H31N4O2+ | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc([14*])c2c(n1)CC[NH2+]CC2', '[5*]N[5*]', '[15*][C@@H]1COC2(CCCC2)C1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c(n1)CC[NH2+]CC2', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1COC2(CCCC2)C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nc([14*])c2c(n1)CC[NH2+]CC2', ['8', '14']]] |
CCCCCCCCCCCC(=O)OCC[N+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCCCCC(=O)OCC[N+](CCCC)(CCCC)CCCC.[Br-].[Br-] | {
"ESOL (logS)": -48.42171239999999,
"LogP": 10.903599999999996,
"Molecular Weight": 1041.3619999999992,
"QED": 0.034621759195373934
} | C56H116Br2N2O4 | ['[1*]C(=O)CCCCCCCCCCC', '[3*]O[3*]', '[4*]CC[4*]', '[5*][N+]([5*])([5*])[5*]', '[4*]CCCC', '[4*]CCCC', '[4*]CCCC', '[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', '[4*]CC[4*]', '[5*][N+]([5*])([5*])[5*]', '[4*]CCCC', '[4*]CCCC', '[4*]CCCC', '[Br-]', '[Br-]'] | [['[1*]C(=O)CCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*][N+... |
CCOC(=O)C1CCCN(C(=O)CCc2ccc(F)cc2)C1 | {
"ESOL (logS)": -6.860463000000001,
"LogP": 2.5600000000000005,
"Molecular Weight": 307.365,
"QED": 0.7854975218405582
} | C17H22FNO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(=O)CC[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
NCc1ccc2c(c1)C1(CC2)CCN(C(=O)c2ccc(C#Cc3ccccc3)o2)CC1 | {
"ESOL (logS)": -6.283934400000003,
"LogP": 4.258300000000004,
"Molecular Weight": 410.51700000000017,
"QED": 0.6424801186405958
} | C27H26N2O2 | ['[8*]CN', '[5*]N1CCC2(CCc3ccc([16*])cc32)CC1', '[1*]C([6*])=O', '[14*]c1ccc(C#Cc2ccccc2)o1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCc3ccc([16*])cc32)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C#Cc2ccccc2)o1', ['6', '14']], ['[8*]CN', '[5*]N1CCC2(CCc3ccc([16*])cc32)CC1', ['8', '16']]] |
CN(C(=O)OC(C)(C)C)C1CCCN(CC(=O)c2cnccn2)C1 | {
"ESOL (logS)": -5.731482,
"LogP": 1.9906,
"Molecular Weight": 334.41999999999996,
"QED": 0.7839707661949813
} | C17H26N4O3 | ['[5*]N([5*])C', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N1CCCC([15*])C1', '[4*]CC([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC([6*])=O', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[4*]CC([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
CC(=O)N1CCN(CC(=O)NCc2ccc(COC(C)C)cc2)CC1 | {
"ESOL (logS)": -7.7211428,
"LogP": 1.3919000000000001,
"Molecular Weight": 347.4590000000001,
"QED": 0.8097107262695948
} | C19H29N3O3 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]... |
COc1ccc(C(O)C(C)NC(=O)Nc2cnc(C3CC3)nc2)cc1 | {
"ESOL (logS)": -7.5167798,
"LogP": 2.6062000000000003,
"Molecular Weight": 342.3990000000001,
"QED": 0.749725750638506
} | C18H22N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C(C)C([8*])O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[4*]C(C)C([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ncc([16*])cn1',... |
Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccc(C4CCNCC4)cc3)c2)cc1 | {
"ESOL (logS)": -8.914028600000002,
"LogP": 5.079520000000003,
"Molecular Weight": 414.5050000000002,
"QED": 0.5440392785419005
} | C26H26N2O3 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[15*]C1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[15*]C1CCNCC1', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[16*]c1cc([16*])cc([16*])c1', '[16*]c1ccc([16... |
O=c1nc(CN2CCOC(c3cccc(O)c3)C2)[nH]c2ccsc12 | {
"ESOL (logS)": -5.0872606000000005,
"LogP": 2.2637,
"Molecular Weight": 343.4080000000001,
"QED": 0.7626323132118427
} | C17H17N3O3S | ['[14*]c1nc(=O)c2sccc2[nH]1', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[16*]c1cccc(O)c1'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(=O)c2sccc2[nH]1', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[16*]c1cccc(O)c1', ['13', '16']]] |
CSCCC(NS(=O)(=O)Cc1ccccc1)C(=O)NNc1ccccc1 | {
"ESOL (logS)": -10.6456408,
"LogP": 2.3710000000000004,
"Molecular Weight": 393.53400000000005,
"QED": 0.5396174757408418
} | C18H23N3O3S2 | ['[11*]SC', '[4*]CCC([4*])C(=O)NNc1ccccc1', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[4*]CCC([4*])C(=O)NNc1ccccc1', '[5*]N[5*]', ['4', '5']], ['[4*]CCC([4*])C(=O)NNc1ccccc1', '[11*]SC', ['4', '11']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
CC1CC1c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1 | {
"ESOL (logS)": -8.079135400000002,
"LogP": 5.293100000000004,
"Molecular Weight": 366.8520000000001,
"QED": 0.6583667482861759
} | C20H19ClN4O | ['[15*]C1CC1C', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[15*]C1CC1C', ['14', '15']]] |
Cc1ccc(Cn2cccc(NC(=O)c3csnn3)c2=O)cc1 | {
"ESOL (logS)": -5.816118800000001,
"LogP": 2.30882,
"Molecular Weight": 326.3810000000001,
"QED": 0.7979717895062785
} | C16H14N4O2S | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[9*]n1cccc([16*])c1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cccc([16*])c1=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csnn1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cn1c(=O)c2ccc(-c3ccccc3)nc2n(C)c1=O | {
"ESOL (logS)": -2.7256815999999997,
"LogP": 1.2992,
"Molecular Weight": 267.288,
"QED": 0.6674664359495791
} | C15H13N3O2 | ['[14*]c1ccc2c(=O)n(C)c(=O)n(C)c2n1', '[16*]c1ccccc1'] | [['[14*]c1ccc2c(=O)n(C)c(=O)n(C)c2n1', '[16*]c1ccccc1', ['14', '16']]] |
CCCCCCCCCCCCCCC(N)CN | {
"ESOL (logS)": -14.2752316,
"LogP": 4.363600000000002,
"Molecular Weight": 256.47799999999995,
"QED": 0.45357766115079823
} | C16H36N2 | ['CCCCCCCCCCCCCCC(N)CN'] | [] |
Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2ccc(OC(F)(F)F)cc2)nc2cc(Cl)c(Cl)cc21 | {
"ESOL (logS)": -11.645506800000001,
"LogP": 5.882400000000002,
"Molecular Weight": 577.354,
"QED": 0.24836713920112027
} | C24H17Cl2F3N8O2 | ['[14*]c1nc2cc(Cl)c(Cl)cc2n1C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnn[nH]1', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2cc(Cl)c(Cl)cc2n1C', ['5', '14']], ['[5*]N[5*]', '[14*]c1nnn[nH]1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[... |
COc1ccccc1Nc1nc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cs1 | {
"ESOL (logS)": -12.631964800000002,
"LogP": 5.220620000000003,
"Molecular Weight": 575.6410000000002,
"QED": 0.2498347441029257
} | C30H27F2N5O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', '[8*]C[8*]', '[16*]c1c(F)cccc1F', '[8*]C[C@@H]([8*])N', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[C@@H]([8*])N', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(F)cccc1F... |
CC(C)C(Oc1ccccc1C#N)C(=O)Nc1nnc(C2CC2)s1 | {
"ESOL (logS)": -8.0384752,
"LogP": 3.3292800000000016,
"Molecular Weight": 342.4240000000001,
"QED": 0.8697126909227254
} | C17H18N4O2S | ['[1*]C(=O)C([4*])C(C)C', '[3*]O[3*]', '[16*]c1ccccc1C#N', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[15*]C1CC1'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
COc1ccccc1Nc1ncnc(NCCN2CCOCC2)c1N | {
"ESOL (logS)": -7.4091108000000006,
"LogP": 1.5550999999999997,
"Molecular Weight": 344.4190000000002,
"QED": 0.6960401911449082
} | C17H24N6O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
O=C(NCCc1cccnc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -10.914319000000003,
"LogP": 4.949100000000004,
"Molecular Weight": 501.0300000000002,
"QED": 0.39021936116879063
} | C29H29ClN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccnc1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[9*]n1c([14*])cc2ccccc21', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2ccccc21', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1c([14*])cc2ccccc21', ['8', '9']], ['[4*]CC[8... |
COc1ccc(Cc2nnc(Cn3sc4ccccc4c3=O)o2)cc1 | {
"ESOL (logS)": -7.218129600000002,
"LogP": 3.093700000000002,
"Molecular Weight": 353.4030000000001,
"QED": 0.5513292946932677
} | C18H15N3O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[9*]n1sc2ccccc2c1=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1sc2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC1CCC(N2C(=O)c3ccccc3S2(=O)=O)CC1 | {
"ESOL (logS)": -3.6322122000000006,
"LogP": 2.4098000000000006,
"Molecular Weight": 279.3610000000001,
"QED": 0.7929437636979251
} | C14H17NO3S | ['[15*]C1CCC(C)CC1', '[10*]N1C(=O)c2ccccc2S1(=O)=O'] | [['[10*]N1C(=O)c2ccccc2S1(=O)=O', '[15*]C1CCC(C)CC1', ['10', '15']]] |
CCN(C(=O)c1nc(-c2ccncc2)no1)c1cc(C)ccc1C | {
"ESOL (logS)": -6.620219800000001,
"LogP": 3.415140000000002,
"Molecular Weight": 322.3680000000001,
"QED": 0.7357417867562874
} | C18H18N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])n1', '[16*]c1ccncc1', '[16*]c1cc(C)ccc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1cnn(CC2CCCN2C(=O)c2cccc3c2OCO3)c1 | {
"ESOL (logS)": -5.074576,
"LogP": 2.2250199999999998,
"Molecular Weight": 313.3570000000001,
"QED": 0.8717208975051656
} | C17H19N3O3 | ['[9*]n1cc(C)cn1', '[8*]C[8*]', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[16*]c1cccc2c1OCO2'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OCO2', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
CCCNC(=O)CNC(=O)c1cc(N)cnc1C | {
"ESOL (logS)": -4.773651,
"LogP": 0.22821999999999953,
"Molecular Weight": 250.302,
"QED": 0.6964203631039371
} | C12H18N4O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(N)cnc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(N)cnc1C', ['6', '16']]] |
CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCC3CCN(C)CC3)cc2c1=O | {
"ESOL (logS)": -9.788164200000004,
"LogP": 3.6666000000000025,
"Molecular Weight": 471.0010000000004,
"QED": 0.5717943546264767
} | C25H31ClN4O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])cn2cc([16*])cc2c1=O', '[16*]c1cccc(Cl)c1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCN(C)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1c([14*])cn2cc([16*])cc2c1=O', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])cn2cc([16*])cc2c1=O', ['8', '9']], ['[4*]C[8*]', '[15*]C1CCN(C)CC1', ['8', '15']], ['[9*]n1c([1... |
CC1CCCCN1C(=O)CNc1cc(C#N)ccc1Cl | {
"ESOL (logS)": -5.510533800000001,
"LogP": 3.024580000000001,
"Molecular Weight": 291.78200000000004,
"QED": 0.9311345325416825
} | C15H18ClN3O | ['[5*]N1CCCCC1C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(C#N)ccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C#N)ccc1Cl', ['5', '16']]] |
Cc1cn2cc(C#N)cc2c(C#Cc2ccccc2F)n1 | {
"ESOL (logS)": -3.2723522000000007,
"LogP": 3.053300000000001,
"Molecular Weight": 275.286,
"QED": 0.591600228709305
} | C17H10FN3 | ['Cc1cn2cc(C#N)cc2c(C#Cc2ccccc2F)n1'] | [] |
CCNC(=O)CN1CCN(C(=O)NC(C)CCCO)CC1 | {
"ESOL (logS)": -6.175239600000001,
"LogP": -0.38929999999999776,
"Molecular Weight": 300.403,
"QED": 0.5977468879617489
} | C14H28N4O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)CCCO'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C(C)CCCO', '[5*]N[5*]', ['4', '5']]] |
CC(C)n1nccc1NC(=O)c1cc(F)cc2[nH]cnc12 | {
"ESOL (logS)": -5.1662186000000005,
"LogP": 2.731700000000001,
"Molecular Weight": 287.298,
"QED": 0.7773579413704219
} | C14H14FN5O | ['[8*]C(C)C', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc2[nH]cnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc2[nH]cnc12', ['6', '16']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']]] |
COc1ccc(CN(C(C)C2CC2)S(=O)(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -8.581401600000001,
"LogP": 2.636300000000001,
"Molecular Weight": 338.4730000000001,
"QED": 0.7678229766580553
} | C17H26N2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])S(=O)(=O)N1CCCC1', '[4*]C([8*])C', '[15*]C1CC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])S(=O)(=O)N1CCCC1', ['4', '5']], ['[4*]C([8*])C', '[5*]N([5*])S(=O)(=O)N1CCCC1', ['4', '5']], ['[4*]C([8*])C', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C=C(Br)C(=O)Nc1nc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=N)N)n(C)c3)n(C)c2)cs1.Cl | {
"ESOL (logS)": -11.806101100000003,
"LogP": 2.6494700000000004,
"Molecular Weight": 626.9250000000003,
"QED": 0.11392024567643283
} | C22H25BrClN9O4S | ['[1*]C(=O)C(=C)Br', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(=N)N', 'Cl'] | [['[1*]C(=O)C(=C)Br', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(=N)N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])cn1C', ['5', '1... |
O=C(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12 | {
"ESOL (logS)": -7.008921600000001,
"LogP": 3.0913000000000013,
"Molecular Weight": 277.323,
"QED": 0.7285017048713438
} | C18H15NO2 | ['[8*]CC(=O)C(=O)C[8*]', '[16*]c1ccccc1', '[16*]c1c[nH]c2ccccc12'] | [['[8*]CC(=O)C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]CC(=O)C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
Clc1ccc(Cn2cncc2CNc2cccc(-c3ccccc3)c2)cc1 | {
"ESOL (logS)": -10.028356400000002,
"LogP": 5.863900000000004,
"Molecular Weight": 373.88700000000006,
"QED": 0.4581244779660734
} | C23H20ClN3 | ['[16*]c1ccc(Cl)cc1', '[8*]C[8*]', '[9*]n1cncc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cncc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cncc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
O=C1N[C@]2(CCc3ccccc32)C(=O)N1Cc1nc(-c2ccccc2)no1 | {
"ESOL (logS)": -5.555275600000001,
"LogP": 2.6301000000000005,
"Molecular Weight": 360.37300000000005,
"QED": 0.7255720123476458
} | C20H16N4O3 | ['[10*]N1C(=O)N[C@]2(CCc3ccccc32)C1=O', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1C(=O)N[C@]2(CCc3ccccc32)C1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(F)cc1NC(=O)c1cn(CC(=O)N(C)C)nn1 | {
"ESOL (logS)": -4.9685962,
"LogP": 1.0661199999999995,
"Molecular Weight": 305.31300000000005,
"QED": 0.9158940340199159
} | C14H16FN5O2 | ['[16*]c1cc(F)ccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']]] |
CN(C)c1nc(-c2cccc(-c3cc[nH]n3)c2)ncc1F | {
"ESOL (logS)": -5.211966,
"LogP": 2.7388000000000003,
"Molecular Weight": 283.31,
"QED": 0.8026739398846197
} | C15H14FN5 | ['[5*]N(C)C', '[14*]c1ncc(F)c([14*])n1', '[16*]c1cccc([16*])c1', '[14*]c1cc[nH]n1'] | [['[5*]N(C)C', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[14*]c1ncc(F)c([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1cc[nH]n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(=O)Nc1cc(C(=O)NCC(C)(O)c2ccsc2)ccc1C | {
"ESOL (logS)": -6.810059600000001,
"LogP": 2.652420000000001,
"Molecular Weight": 332.425,
"QED": 0.7874775879798781
} | C17H20N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)O', '[16*]c1ccsc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]CC([8*])(C)O', '[16*]c1ccsc1', ['8', '16']]] |
NS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCC2)cc1 | {
"ESOL (logS)": -6.251468600000001,
"LogP": 2.4746000000000006,
"Molecular Weight": 358.46300000000014,
"QED": 0.9112557080885232
} | C19H22N2O3S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[3*]O[C@H]1c2ccccc2C[C@@H]1[15*]', '[5*]N1CCCC1'] | [['[3*]O[C@H]1c2ccccc2C[C@@H]1[15*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['3', '16']], ['[5*]N1CCCC1', '[3*]O[C@H]1c2ccccc2C[C@@H]1[15*]', ['5', '15']]] |
Cc1cn2c(n1)CCC(NC(=O)c1cnc(C)nc1C(C)C)C2 | {
"ESOL (logS)": -4.966739200000001,
"LogP": 2.1581400000000004,
"Molecular Weight": 313.4050000000001,
"QED": 0.9422039555686295
} | C17H23N5O | ['[15*]C1CCc2nc(C)cn2C1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc(C)ncc1[16*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCc2nc(C)cn2C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc(C)ncc1[16*]', ['6', '16']], ['[8*]C(C)C', '[14*]c1nc(C)ncc1[16*]', ['8', '14']]] |
C[C@H](NC(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCC3)cc(Cl)c12)C(F)(F)F | {
"ESOL (logS)": -11.364974600000005,
"LogP": 5.503400000000004,
"Molecular Weight": 559.9730000000004,
"QED": 0.370180741145798
} | C23H22ClF4N5O3S | ['[4*][C@@H](C)C(F)(F)F', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[14*]c1ncnc2cc(N=S3(=O)CCC3)cc(Cl)c12'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*][C@@H](C)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2cc(N=S3(=O)CCC3)cc(Cl)c12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['... |
CC(C)N(C(=O)COc1ncc(Cl)cn1)c1ccccc1Cl | {
"ESOL (logS)": -7.655696000000001,
"LogP": 3.6038000000000023,
"Molecular Weight": 340.21000000000004,
"QED": 0.8344658090396685
} | C15H15Cl2N3O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ncc(Cl)cn1', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc(Cl)cn1', ['3', '14']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1Cl', ['5', '16']]] |
O=c1[nH]cc(SCc2cccc(C(F)(F)F)c2)cc1O | {
"ESOL (logS)": -5.734699800000001,
"LogP": 3.3916000000000017,
"Molecular Weight": 301.28900000000004,
"QED": 0.8544332336249267
} | C13H10F3NO2S | ['[16*]c1c[nH]c(=O)c(O)c1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[16*]c1c[nH]c(=O)c(O)c1', ['11', '16']]] |
Cn1cnnc1-c1cccc(NC(=O)C2Cc3ccccc3C(=O)O2)c1 | {
"ESOL (logS)": -5.145293400000001,
"LogP": 2.2023,
"Molecular Weight": 348.3620000000001,
"QED": 0.7335207110782184
} | C19H16N4O3 | ['[14*]c1nncn1C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1Cc2ccccc2C(=O)O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1Cc2ccccc2C(=O)O1', ['6', '13']], ['[14*]c1nncn1C', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1ccc2nc(/C=C/[C@@H]3[C@@H]4[C@@H](C)OC(=O)[C@@H]4C[C@@H]4CCCC[C@H]43)ccc2c1OC | {
"ESOL (logS)": -8.403125400000004,
"LogP": 5.269200000000005,
"Molecular Weight": 421.5370000000003,
"QED": 0.6296980515756327
} | C26H31NO4 | ['[3*]OC', '[7*]=Cc1ccc2c([16*])c([16*])ccc2n1', '[7*]=C[C@H]1[C@@H]2CCCC[C@H]2C[C@H]2C(=O)O[C@H](C)[C@@H]12', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc2c([16*])c([16*])ccc2n1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc2c([16*])c([16*])ccc2n1', ['3', '16']], ['[7*]=Cc1ccc2c([16*])c([16*])ccc2n1', '[7*]=C[C@H]1[C@@H]2CCCC[C@H]2C[C@H]2C(=O)O[C@H](C)[C@@H]12', ['7', '7']]] |
CS(=O)(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -5.062431000000001,
"LogP": 2.1136,
"Molecular Weight": 333.3650000000002,
"QED": 0.9302107242830192
} | C16H15NO5S | ['[16*]c1ccccc1S(C)(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1S(C)(=O)=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']]] |
CC(C)C(=O)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1 | {
"ESOL (logS)": -5.803407800000001,
"LogP": 3.237700000000002,
"Molecular Weight": 317.3640000000001,
"QED": 0.8717654079204141
} | C17H20FN3O2 | ['[1*]C(=O)C(C)C', '[5*]N1CCCC([15*])C1', '[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C(C)C', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[14*]c1noc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(CNC(=O)c1cnc2ccccc2c1)NC1CCCc2ccccc21 | {
"ESOL (logS)": -6.688251800000002,
"LogP": 3.158400000000002,
"Molecular Weight": 359.42900000000014,
"QED": 0.7516388032906461
} | C22H21N3O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2ccccc2c1', '[5*]NC1CCCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]NC1CCCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2ccccc2c1', ['6', '16']]] |
Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3ccc(C(F)(F)F)cc3)[nH]c3cc(Cl)ccc23)cc(C)c1Cl | {
"ESOL (logS)": -15.774599600000004,
"LogP": 6.611540000000005,
"Molecular Weight": 670.537,
"QED": 0.1554046765749321
} | C30H28Cl2F3N3O5S | ['[16*]c1cc(C)c(Cl)c(C)c1', '[3*]O[3*]', '[4*]CCC[8*]', '[14*]c1[nH]c2cc(Cl)ccc2c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCS([12*])(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c(Cl)c(C)c1', ['3', '16']], ['[4*]CCS([12*])(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1[nH]c... |
C[C@H]1c2[nH]c3ccc(-c4ccccc4)cc3c2C[C@@H]2C(=O)N(C)C(=S)N12 | {
"ESOL (logS)": -5.067199000000003,
"LogP": 3.8795000000000037,
"Molecular Weight": 361.4700000000001,
"QED": 0.6687880107049157
} | C21H19N3OS | ['[16*]c1ccc2[nH]c3c(c2c1)C[C@@H]1C(=O)N(C)C(=S)N1[C@H]3C', '[16*]c1ccccc1'] | [['[16*]c1ccc2[nH]c3c(c2c1)C[C@@H]1C(=O)N(C)C(=S)N1[C@H]3C', '[16*]c1ccccc1', ['16', '16']]] |
CC(=O)c1ccc(OCC(=O)c2ccc(F)cc2F)cc1 | {
"ESOL (logS)": -7.301976000000002,
"LogP": 3.4291000000000027,
"Molecular Weight": 290.265,
"QED": 0.7923272801031193
} | C16H12F2O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC([6*])=O', '[16*]c1ccc(F)cc1F'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']]] |
Cc1ccc(Oc2ccccc2)c(NC(=O)CCCn2cncn2)c1 | {
"ESOL (logS)": -9.1022126,
"LogP": 3.797720000000001,
"Molecular Weight": 336.395,
"QED": 0.71238942254264
} | C19H20N4O2 | ['[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[9*]n1cncn1', ['8', '9']]] |
Cc1cccc(NC(=O)c2c[nH]c3c(Cl)cccc3c2=O)c1C | {
"ESOL (logS)": -5.633957800000003,
"LogP": 4.050640000000002,
"Molecular Weight": 326.78300000000013,
"QED": 0.7459146672378691
} | C18H15ClN2O2 | ['[16*]c1cccc(C)c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2c(Cl)cccc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2c(Cl)cccc2c1=O', ['6', '16']]] |
Cc1ccc(S(=O)(=O)Nc2cc(N)nc(CCN)n2)cc1 | {
"ESOL (logS)": -5.273358400000001,
"LogP": 0.6692200000000001,
"Molecular Weight": 307.379,
"QED": 0.7454584453036981
} | C13H17N5O2S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[14*]c1cc(N)nc([14*])n1', '[8*]CCN'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(N)nc([14*])n1', ['5', '14']], ['[8*]CCN', '[14*]c1cc(N)nc([14*])n1', ['8', '14']]] |
COc1cccc2c1OCC(Cc1cccc(C(=O)N(C)C)c1)C2 | {
"ESOL (logS)": -6.629733600000002,
"LogP": 3.190800000000002,
"Molecular Weight": 325.4080000000001,
"QED": 0.8664241630403413
} | C20H23NO3 | ['[3*]OC', '[15*]C1COc2c([16*])cccc2C1', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[15*]C1COc2c([16*])cccc2C1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[15*]C1COc2c([16*])cccc2C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1n[nH]cc1C[NH+]1CCC[C@H]1CCCc1ccccc1 | {
"ESOL (logS)": -7.287089,
"LogP": 2.2883199999999997,
"Molecular Weight": 284.42699999999996,
"QED": 0.8381207772794983
} | C18H26N3+ | ['[16*]c1c[nH]nc1C', '[4*]C[8*]', '[5*][NH+]1CCC[C@H]1[13*]', '[8*]CCC[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*][NH+]1CCC[C@H]1[13*]', ['4', '5']], ['[8*]CCC[8*]', '[5*][NH+]1CCC[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1c[nH]nc1C', ['8', '16']], ['[8*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)C(C)OC(=O)c1ccc(N)c(F)c1 | {
"ESOL (logS)": -4.941788,
"LogP": 1.5163,
"Molecular Weight": 255.24499999999998,
"QED": 0.6514330081878165
} | C12H14FNO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(N)c(F)c1'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(N)c(F)c1', ['6', '16']]] |
O=C1CC(c2cccc(F)c2F)c2cnn(Cc3ccco3)c2N1 | {
"ESOL (logS)": -5.8360182,
"LogP": 3.276700000000001,
"Molecular Weight": 329.306,
"QED": 0.8020902698047697
} | C17H13F2N3O2 | ['[9*]n1ncc2c1NC(=O)CC2c1cccc(F)c1F', '[8*]C[8*]', '[14*]c1ccco1'] | [['[8*]C[8*]', '[9*]n1ncc2c1NC(=O)CC2c1cccc(F)c1F', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1nc(C)c(C)s1 | {
"ESOL (logS)": -6.154366400000002,
"LogP": 3.6626400000000023,
"Molecular Weight": 341.4360000000001,
"QED": 0.9264975783806365
} | C18H19N3O2S | ['[1*]C(C)=O', '[1*]C(=O)CC1c2ccccc2C=CN1[5*]', '[5*]N[5*]', '[14*]c1nc(C)c(C)s1'] | [['[1*]C(C)=O', '[1*]C(=O)CC1c2ccccc2C=CN1[5*]', ['1', '5']], ['[1*]C(=O)CC1c2ccccc2C=CN1[5*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c(C)s1', ['5', '14']]] |
COC(=O)c1cc(C(C)C)nc2c1c(-c1cccs1)nn2[C@H]1CCS(=O)(=O)C1 | {
"ESOL (logS)": -7.033595600000003,
"LogP": 3.429400000000002,
"Molecular Weight": 419.5280000000002,
"QED": 0.6018772693503238
} | C19H21N3O4S2 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1nc([14*])c2c([16*])cc([14*])nc21', '[8*]C(C)C', '[14*]c1cccs1', '[15*][C@H]1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c([16*])cc([14*])nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1nc([14*])c2c([16*])cc([14*])nc21', ['8', '14']], ['[9*]n1nc([14*])c2c([16*])cc([14*])nc21', '[15*][C@H]1CCS(=O)(=O)C1', ['9', '15']], ['[9*]n1nc([14*])c2c([16*])cc([14*])nc21', '[14*]... |
CCCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1 | {
"ESOL (logS)": -8.6315956,
"LogP": 3.4212000000000016,
"Molecular Weight": 407.4580000000001,
"QED": 0.758509168633286
} | C17H24F3N3O3S | ['[12*]S(=O)(=O)CCCC', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOC(=O)C(O)c1nnc(-c2ccncc2)n1C | {
"ESOL (logS)": -4.1964358,
"LogP": 0.47359999999999997,
"Molecular Weight": 262.269,
"QED": 0.8055889341617282
} | C12H14N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([8*])O', '[14*]c1nnc([14*])n1C', '[16*]c1ccncc1'] | [['[1*]C(=O)C([8*])O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([8*])O', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccncc1', ['14', '16']]] |
COc1ccc(OCC(=O)N2CCc3cc(N)ccc32)cc1 | {
"ESOL (logS)": -5.7343854,
"LogP": 2.2455,
"Molecular Weight": 298.342,
"QED": 0.8792772834247269
} | C17H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2cc(N)ccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2cc(N)ccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
COC(=O)N1CCCC(C(=O)Nc2ccccc2OCC2CC2)C1 | {
"ESOL (logS)": -7.093029000000002,
"LogP": 2.8923000000000014,
"Molecular Weight": 332.4000000000002,
"QED": 0.9001010498704458
} | C18H24N2O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1',... |
COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | {
"ESOL (logS)": -11.145714800000004,
"LogP": 4.752280000000004,
"Molecular Weight": 470.9320000000004,
"QED": 0.47558388140819646
} | C24H24ClFN4O3 | ['[3*]OC', '[16*]c1cc2ncc(C#N)c([16*])c2cc1[16*]', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc2ncc(C#N)c([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2ncc(C#N)c([16*])c2cc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc2ncc(C#N)c([16*])c2cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C... |
COc1ccc(CN(C)C(=O)c2ccc(C)c(C)c2O)cc1 | {
"ESOL (logS)": -6.464693200000001,
"LogP": 3.2898400000000017,
"Molecular Weight": 299.37,
"QED": 0.9421750464023159
} | C18H21NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)NCSC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | {
"ESOL (logS)": -11.450937000000005,
"LogP": 1.2372000000000063,
"Molecular Weight": 691.8550000000001,
"QED": 0.13666430373331084
} | C35H45N7O6S | ['[1*]C(C)=O', '[5*]NCS[11*]', '[4*]C[8*]', '[13*][C@@H]1NC(=O)CN(C)C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CC(C)C', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(C)=O', '[5*]NCS[11*]', ['1', '5']], ['[4*]C[8*]', '[5*]NCS[11*]', ['4', '11']], ['[4*]C[8*]', '[13*][C@@H]1NC(=O)CN(C)C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)CN(C)C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', ['8', '13']], [... |
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