smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc2c(c1)CC[C@@H]1[C@@H]2[C@H](OC(=O)c2ccc(NC(=O)CN3CCCC3)cc2)C[C@]2(C)[C@@H](OC)CC[C@@H]12 | {
"ESOL (logS)": -11.372332600000005,
"LogP": 5.436100000000006,
"Molecular Weight": 546.7080000000003,
"QED": 0.4665674959366207
} | C33H42N2O5 | ['[3*]OC', '[15*][C@@H]1C[C@]2(C)[C@@H]([15*])CC[C@H]2[C@@H]2CCc3cc([16*])ccc3[C@H]21', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@@H]1C[C@]2(C)[C@@H]([15*])CC[C@H]2[C@@H]2CCc3cc([16*])ccc3[C@H]21', ['3', '15']], ['[3*]OC', '[15*][C@@H]1C[C@]2(C)[C@@H]([15*])CC[C@H]2[C@@H]2CCc3cc([16*])ccc3[C@H]21', ['3', '15']], ['[3*]OC', '[15*][C@@H]... |
Cc1ccnc(NC(=O)C(C)NC2=NS(=O)(=O)c3ccccc32)c1 | {
"ESOL (logS)": -4.650358799999999,
"LogP": 1.4557199999999997,
"Molecular Weight": 344.3960000000001,
"QED": 0.877726174626231
} | C16H16N4O3S | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]NC1=NS(=O)(=O)c2ccccc21'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]NC1=NS(=O)(=O)c2ccccc21', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']]] |
CCN(CC)C(=O)Cc1cc(=O)oc2cc(C)c(C)cc12 | {
"ESOL (logS)": -6.160692000000001,
"LogP": 2.8207400000000007,
"Molecular Weight": 287.35900000000004,
"QED": 0.8124738369455935
} | C17H21NO3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[8*]', '[16*]c1cc(=O)oc2cc(C)c(C)cc12'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cc(=O)oc2cc(C)c(C)cc12', ['8', '16']]] |
CCC(C)NC(=O)Nc1ccc(=O)n(CCOC)c1 | {
"ESOL (logS)": -6.432700799999999,
"LogP": 1.4146999999999996,
"Molecular Weight": 267.32899999999995,
"QED": 0.8183161195585146
} | C13H21N3O3 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])ccc1=O', '[4*]CC[8*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])ccc1=O', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']]] |
CCOCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1 | {
"ESOL (logS)": -9.258660200000001,
"LogP": 3.106200000000001,
"Molecular Weight": 442.5410000000002,
"QED": 0.5850737143643849
} | C22H26N4O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCC([15*])CC1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nc2ccccc2[nH]1', '[5*]N1CCC([15*])CC1', ['14', '15'... |
CC(=O)NC(CC(=O)N1CCCCC1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.356089800000001,
"LogP": 2.9198000000000013,
"Molecular Weight": 308.80899999999997,
"QED": 0.9294875732766517
} | C16H21ClN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N1CCCCC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
NS(=O)(=O)c1ccc(NNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1 | {
"ESOL (logS)": -14.323404600000009,
"LogP": -2.9784999999999915,
"Molecular Weight": 562.5580000000004,
"QED": 0.0829670509651623
} | C20H30N6O11S | ['[4*]CC(=O)NNc1ccc(S(N)(=O)=O)cc1', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC(=O)O', '[4*]CC(=O)O', '[4*]CC(=O)O', '[4*]CC(=O)O'] | [['[4*]CC(=O)NNc1ccc(S(N)(=O)=O)cc1', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(=O)O'... |
O=C(CSc1nncs1)Nc1cccc(-c2noc([O-])n2)c1 | {
"ESOL (logS)": -5.8303194000000005,
"LogP": 1.3924999999999998,
"Molecular Weight": 334.3620000000001,
"QED": 0.6956868220157436
} | C12H8N5O3S2- | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncs1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1noc([O-])n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']], ['[14*]c1noc([O-])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Clc1cccc(-c2nnc3ccc(-c4ccc5c(c4)OCO5)cn23)c1 | {
"ESOL (logS)": -5.959219400000002,
"LogP": 4.445400000000002,
"Molecular Weight": 349.7770000000001,
"QED": 0.5363302557859863
} | C19H12ClN3O2 | ['[16*]c1cccc(Cl)c1', '[14*]c1nnc2ccc([16*])cn12', '[16*]c1ccc2c(c1)OCO2'] | [['[14*]c1nnc2ccc([16*])cn12', '[16*]c1cccc(Cl)c1', ['14', '16']], ['[14*]c1nnc2ccc([16*])cn12', '[16*]c1ccc2c(c1)OCO2', ['16', '16']]] |
CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(N(CC)CC)cc1 | {
"ESOL (logS)": -14.012298000000007,
"LogP": 5.469900000000005,
"Molecular Weight": 491.6550000000003,
"QED": 0.3606325350991364
} | C29H38FN5O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[4*]', '[5*]N[5*]', '[7*]=C1CCn2c1nc1cc([16*])c(F)cc1c2=O', '[7*]=Cc1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=C1CCn2c1nc1cc([16*])c(F)cc1c2=O', ['5... |
CCOc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2ccc(Cl)cc2)O3)cc1 | {
"ESOL (logS)": -9.842858200000002,
"LogP": 5.040700000000004,
"Molecular Weight": 448.9060000000002,
"QED": 0.5177461966903689
} | C25H21ClN2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[7*]=C1Oc2ccc([16*])cc2NC1=O', '[7*]=Cc1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[7*]=C1Oc2ccc([16*])cc2NC1=O', ['6', '16']], ['[7*]=C1Oc2ccc([16*])cc2NC1=O', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']], ['[4*]C[8*]', ... |
N#CC(C(=O)CCC(=O)C(C#N)c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -8.9347548,
"LogP": 3.519560000000002,
"Molecular Weight": 316.36,
"QED": 0.7822434332690681
} | C20H16N2O2 | ['[8*]C(C#N)C(=O)CCC(=O)C([8*])C#N', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]C(C#N)C(=O)CCC(=O)C([8*])C#N', '[16*]c1ccccc1', ['8', '16']], ['[8*]C(C#N)C(=O)CCC(=O)C([8*])C#N', '[16*]c1ccccc1', ['8', '16']]] |
CC(CN1C(C)CCCC1C)OC(=O)c1ccccc1Cl | {
"ESOL (logS)": -7.136355400000002,
"LogP": 4.148200000000004,
"Molecular Weight": 309.837,
"QED": 0.7825833212711433
} | C17H24ClNO2 | ['[4*]CC([4*])C', '[5*]N1C(C)CCCC1C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N1C(C)CCCC1C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
COc1cc(NC(=O)C(C)c2cccs2)ccc1NC(C)=O | {
"ESOL (logS)": -7.296166600000002,
"LogP": 3.457300000000002,
"Molecular Weight": 318.3980000000001,
"QED": 0.8869392782912805
} | C16H18N2O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[14*]c1cccs1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[14*]c1cccs1', ['8', '14']]] |
CC(=O)c1c[nH]c(C(=O)Nc2nc3c(s2)CC(C)CC3)c1 | {
"ESOL (logS)": -5.467066400000001,
"LogP": 3.050900000000002,
"Molecular Weight": 303.38700000000006,
"QED": 0.8557519806761683
} | C15H17N3O2S | ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2c(s1)CC(C)CC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CC(C)CC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', ['6', '16']]] |
CC(=O)Nc1ccc2nc(CN3CCN(CC=C(C)C)C(CCO)C3)ccc2c1 | {
"ESOL (logS)": -8.924157000000001,
"LogP": 3.0280000000000014,
"Molecular Weight": 396.53500000000014,
"QED": 0.704356815559358
} | C23H32N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1ccc2cc([16*])ccc2n1', '[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', '[4*]CC=[7*]', '[7*]=C(C)C', '[8*]CCO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[4*]CC=[7*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2cc([16*])ccc2n1', ['5', '16']], ['[4*]CC=[7*]', '[7*]=C(C)C', ['7', '7']], ['[8*]CCO', '[5*]N1CCN([5*])C([13*])C1', ['8', '13']], ['[4*]C[... |
COC(=O)c1cc2ccsc2n1Cc1nc(-c2cccc(Cl)c2)oc1C | {
"ESOL (logS)": -8.0498796,
"LogP": 5.154520000000002,
"Molecular Weight": 386.86,
"QED": 0.4546964855733187
} | C19H15ClN2O3S | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1c([14*])cc2ccsc21', '[8*]C[8*]', '[14*]c1nc([14*])c(C)o1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2ccsc21', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])cc2ccsc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CN1CC[C@@H]2[C@H](CCN2C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1 | {
"ESOL (logS)": -10.288168000000002,
"LogP": 3.6525000000000016,
"Molecular Weight": 585.0150000000002,
"QED": 0.3530317304714627
} | C27H27ClF2N8O3 | ['[5*]N1CC[C@@H]2CN(C)CC[C@H]21', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])c([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2cccnc12', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N1CC[C@@H]2CN(C)CC[C@H]21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn2cccnc12', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c([14*])n... |
CCc1cc(C(=O)NCC(C)N2CCOCC2)[nH]n1 | {
"ESOL (logS)": -5.061577,
"LogP": 0.4225999999999999,
"Molecular Weight": 266.34499999999997,
"QED": 0.8102517559655296
} | C13H22N4O2 | ['[8*]CC', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CC', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
O=C1COc2ccc(CNC34CCC([C@@H](O)Cc5c(F)cnc6ccc(OCCO)nc56)(CC3)OC4)nc2N1 | {
"ESOL (logS)": -9.955063800000001,
"LogP": 1.6408999999999996,
"Molecular Weight": 539.5640000000002,
"QED": 0.31631012209222387
} | C27H30FN5O6 | ['[14*]c1ccc2c(n1)NC(=O)CO2', '[4*]C[8*]', '[5*]N[5*]', '[15*]C12CCC([15*])(CC1)OC2', '[8*]C[C@@H]([8*])O', '[14*]c1ccc2ncc(F)c([16*])c2n1', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc2ncc(F)c([16*])c2n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C12CCC([15*])(CC1)OC2', ['5', '15']], ['[8*]C[C@@H]([8*])O', '[15*]C12CCC([15*])(CC1)OC2', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccc2c(n1)NC(=O)CO2', ['8', '14']]... |
CCC(C)C(C)NC(=O)c1cc(N2CCCC2=O)ccc1Cl | {
"ESOL (logS)": -7.631239200000001,
"LogP": 3.6312000000000024,
"Molecular Weight": 322.836,
"QED": 0.8995347142336052
} | C17H23ClN2O2 | ['[4*]C(C)C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc(Cl)c([16*])c1', ['10', '16']]] |
COc1ccc(C(=O)CNC(=O)c2cccc(F)c2)cc1F | {
"ESOL (logS)": -6.7979790000000015,
"LogP": 2.586100000000001,
"Molecular Weight": 305.28,
"QED": 0.8639016737693157
} | C16H13F2NO3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]CC([6*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
Cc1nn(-c2ccc3nnc(C)n3n2)c2c1[C@@H](c1ccccc1)CC(O)=N2 | {
"ESOL (logS)": -4.942013800000001,
"LogP": 3.050440000000001,
"Molecular Weight": 359.3930000000001,
"QED": 0.5936013292959131
} | C19H17N7O | ['[9*]n1nc(C)c2c1N=C(O)C[C@@H]2c1ccccc1', '[14*]c1ccc2nnc(C)n2n1'] | [['[9*]n1nc(C)c2c1N=C(O)C[C@@H]2c1ccccc1', '[14*]c1ccc2nnc(C)n2n1', ['9', '14']]] |
COc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1OC | {
"ESOL (logS)": -10.726986800000002,
"LogP": 2.8019000000000007,
"Molecular Weight": 471.57900000000035,
"QED": 0.5184033457432423
} | C24H29N3O5S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc2cc(S([12*])(=O)=O)ccc21', '[5*]N1CCCC1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[9*]n1ccc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2cc(S([12*])(=O)=O)ccc21'... |
CCOC1CCCN(C(=O)c2cc(S(N)(=O)=O)ccc2Cl)C1 | {
"ESOL (logS)": -5.646338200000001,
"LogP": 1.6285000000000003,
"Molecular Weight": 346.8360000000001,
"QED": 0.896733994242895
} | C14H19ClN2O4S | ['[4*]CC', '[3*]O[3*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)ccc1Cl', ['6', '16']]] |
C/C=C/CN1C(=O)N(CCCCn2cnc(-c3cccnc3)c2)[C@@H]2[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@]21C | {
"ESOL (logS)": -17.717483200000004,
"LogP": 5.882800000000007,
"Molecular Weight": 883.116,
"QED": 0.11010702913399345
} | C47H71FN6O9 | ['[7*]=CC', '[7*]=CC[8*]', '[10*]N1C(=O)N([10*])[C@]2(C)[C@@H]([13*])OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H]([15*])[C@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]12', '[8*]CCCC[8*]', '[9*]n1cnc([14*])c1', '[16*]c1cccnc1', '[3*]OC', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[8*]CC'] | [['[3*]OC', '[10*]N1C(=O)N([10*])[C@]2(C)[C@@H]([13*])OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H]([15*])[C@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]12', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[10*]N1C(=O)N([10*])[C@]2(C)[C@@H]([13*])OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@... |
CCc1c(-c2csc(Cc3csc(C)n3)n2)[nH]c(C)c1C(C)=O | {
"ESOL (logS)": -8.163480800000004,
"LogP": 4.567340000000004,
"Molecular Weight": 345.4930000000001,
"QED": 0.6892741540759103
} | C17H19N3OS2 | ['[8*]CC', '[14*]c1[nH]c(C)c([16*])c1[16*]', '[14*]c1csc([14*])n1', '[8*]C[8*]', '[14*]c1csc(C)n1', '[6*]C(C)=O'] | [['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '16']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[8*]CC', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['8', '16']], ['[14*]c1[nH]c(C)c([16*])c1[16*]', '[14*]c1csc([14*])n1', ['14', '14']]] |
Cc1c(N)cccc1NC(=O)CCCOCC(F)(F)F | {
"ESOL (logS)": -7.5609036,
"LogP": 2.8748200000000015,
"Molecular Weight": 290.2849999999999,
"QED": 0.6251942488653626
} | C13H17F3N2O2 | ['[16*]c1cccc(N)c1C', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc(N)c1C', ['5', '16']]] |
c1ccc2c(CNCCCCNCc3c[nH]c4ccccc34)c[nH]c2c1 | {
"ESOL (logS)": -10.966707600000003,
"LogP": 4.308800000000002,
"Molecular Weight": 346.47800000000007,
"QED": 0.34142781421006935
} | C22H26N4 | ['[16*]c1c[nH]c2ccccc12', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1)NO | {
"ESOL (logS)": -11.210250000000002,
"LogP": 1.9406,
"Molecular Weight": 581.5600000000003,
"QED": 0.15656187878258235
} | C22H20FN5O9S2 | ['[4*]CC(=O)NO', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)NO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N[5*]'... |
CCc1cccc(C)c1N(C(=O)Cn1c(COC)nc2ccccc21)C(C)COC | {
"ESOL (logS)": -11.305706600000002,
"LogP": 4.121620000000004,
"Molecular Weight": 409.5300000000001,
"QED": 0.5334139606647331
} | C24H31N3O3 | ['[8*]CC', '[16*]c1cccc(C)c1[16*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', '[4*]C[8*]', '[3*]OC', '[4*]CC([4*])C', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1... |
CCCCCC(O)/C=C/C=O | {
"ESOL (logS)": -6.110695999999999,
"LogP": 1.6827,
"Molecular Weight": 156.22499999999997,
"QED": 0.3607108698183016
} | C9H16O2 | ['[7*]=CC(O)CCCCC', '[7*]=CC=O'] | [['[7*]=CC(O)CCCCC', '[7*]=CC=O', ['7', '7']]] |
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)NC1CC1 | {
"ESOL (logS)": -16.967856200000003,
"LogP": 3.816600000000008,
"Molecular Weight": 842.1609999999998,
"QED": 0.16357579384094809
} | C44H71N7O7S | ['[15*]C1([15*])C[C@H]1C=C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@]2(C[C@H]1[13*])C(C)(C)C21CCC1', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC[C@H]1[13*]', '[4*]C(C)C', '[15*]C1CCCCC1', '[1*]C([6*])=O', '[5*]NS(=O)(=O)N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C[C@]2(C[C@H]1[13*])C(C)(C)C21CCC1', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NS(=O)(=O)N[5*]', ['1', '5']], ['[15*]C1([15*])C[C@H]1C=C', '[5*]N... |
Cc1c(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(C#N)n1C | {
"ESOL (logS)": -4.116205800000001,
"LogP": 3.0490000000000013,
"Molecular Weight": 324.409,
"QED": 0.7473572354893872
} | C17H16N4OS | ['[16*]c1cc(C#N)n(C)c1C', '[14*]c1nc2sc3c(c2c(=O)[nH]1)CCCC3'] | [['[14*]c1nc2sc3c(c2c(=O)[nH]1)CCCC3', '[16*]c1cc(C#N)n(C)c1C', ['14', '16']]] |
Cc1cc(NC(=O)c2cc(F)cc(F)c2)n(C)n1 | {
"ESOL (logS)": -4.0368458,
"LogP": 2.2590199999999996,
"Molecular Weight": 251.236,
"QED": 0.8894676308305219
} | C12H11F2N3O | ['[14*]c1cc(C)nn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1', ['6', '16']]] |
CCN(C(=O)c1cccc(-n2ccnn2)c1)c1ccc(OC)nc1 | {
"ESOL (logS)": -6.6214952,
"LogP": 2.3376,
"Molecular Weight": 323.35600000000005,
"QED": 0.7203664899840531
} | C17H17N5O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1ccnn1', '[14*]c1ccc([16*])cn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1ccnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CC1Cc2ccccc2N1C(=O)NCCc1ccccn1 | {
"ESOL (logS)": -5.3609127999999995,
"LogP": 2.7849000000000013,
"Molecular Weight": 281.3589999999999,
"QED": 0.939952247540913
} | C17H19N3O | ['[5*]N1c2ccccc2CC1C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N1c2ccccc2CC1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
N#Cc1ccc(Nc2nc(Nc3cc[nH]n3)nc(Nc3cc[nH]n3)n2)cn1 | {
"ESOL (logS)": -6.667765399999999,
"LogP": 1.8152799999999991,
"Molecular Weight": 360.3450000000001,
"QED": 0.3415874533742297
} | C15H12N12 | ['[16*]c1ccc(C#N)nc1', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[14*]c1cc[nH]n1', '[5*]N[5*]', '[14*]c1cc[nH]n1'] | [['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc[nH]n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc[nH]n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C#N)nc1', ['5', '16']]... |
COc1ccc(-n2ccc3c(cnc4nc(C)nn43)c2=O)cc1 | {
"ESOL (logS)": -3.8629551999999996,
"LogP": 1.7454199999999993,
"Molecular Weight": 307.31300000000005,
"QED": 0.5637863552532494
} | C16H13N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1ccc2c(cnc3nc(C)nn32)c1=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1ccc2c(cnc3nc(C)nn32)c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(=O)C(C)Sc1nnc(NCc2ccc(F)cc2)s1 | {
"ESOL (logS)": -7.864830400000001,
"LogP": 3.358900000000002,
"Molecular Weight": 311.407,
"QED": 0.829084994686695
} | C13H14FN3OS2 | ['[4*]C(C)C(C)=O', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C(C)=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CC(Cc1cccs1)NC(=O)C(C)n1ccnc1 | {
"ESOL (logS)": -6.2622592,
"LogP": 2.253,
"Molecular Weight": 263.366,
"QED": 0.8990856202199057
} | C13H17N3OS | ['[4*]C(C)C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[9*]n1ccnc1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1ccnc1', ['8', '9']], ['[4*]C(C)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCOc1ccc(C)cc1S(=O)(=O)N1CCC(C)CC1 | {
"ESOL (logS)": -6.219025600000002,
"LogP": 2.8143200000000013,
"Molecular Weight": 297.4200000000001,
"QED": 0.8582740015389078
} | C15H23NO3S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1cc(C)ccc1[16*]', '[5*]N1CCC(C)CC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1cc(C)ccc1[16*]', ['3', '16']], ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1cc(C)ccc1[16*]', ['5', '12']]] |
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(C)(C)C | {
"ESOL (logS)": -8.0724052,
"LogP": 1.1616999999999997,
"Molecular Weight": 329.4410000000001,
"QED": 0.3534320710219117
} | C16H31N3O4 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O'] | [['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]NC', ['1', '5']], ['[1*]C(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']]] |
O=C1NC2SC(Cl)=CC2C(O)=C1c1cccc(Oc2ccccc2)c1 | {
"ESOL (logS)": -6.897112000000002,
"LogP": 4.647100000000003,
"Molecular Weight": 371.8450000000001,
"QED": 0.8242608690957495
} | C19H14ClNO3S | ['[16*]c1cccc(C2=C(O)C3C=C(Cl)SC3NC2=O)c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1cccc(C2=C(O)C3C=C(Cl)SC3NC2=O)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
CCCNc1nnc(SCC(=O)c2cc(C)sc2C)s1 | {
"ESOL (logS)": -9.050904200000002,
"LogP": 4.013340000000003,
"Molecular Weight": 327.5,
"QED": 0.6148353826592501
} | C13H17N3OS3 | ['[4*]CCC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1cc(C)sc1C'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]CC([6*])=O', '[16*]c1cc(C)sc1C', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
C[S@@](=O)c1ccc(CNC(=O)[C@@H]2CCCS2)cc1 | {
"ESOL (logS)": -5.5127456,
"LogP": 1.9357999999999997,
"Molecular Weight": 283.41799999999995,
"QED": 0.9182860694553527
} | C13H17NO2S2 | ['[16*]c1ccc([S@@](C)=O)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CCCS1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1CCCS1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc([S@@](C)=O)cc1', ['8', '16']]] |
O=C(Cc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -5.915578200000001,
"LogP": 3.231300000000002,
"Molecular Weight": 314.81600000000003,
"QED": 0.8681388666443449
} | C18H19ClN2O | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)CN1CCC[C@H](Nc2ncnc3ccc(-c4cnc(OC)c(C(F)(F)F)c4)cc23)C1 | {
"ESOL (logS)": -10.080805600000003,
"LogP": 4.1586000000000025,
"Molecular Weight": 489.4980000000002,
"QED": 0.4952551853481231
} | C24H26F3N5O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCC[C@H]([15*])C1', '[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', '[14*]c1ncc([16*])cc1[16*]', '[3*]OC', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', ['3', '14']], ['[1*]C(=O)C[4*]', '[5*]N1CCC[C@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC[C@H]([15*])C1', ['5', '15']], ['[8*]C(F)(... |
C=C1CN=C2CCCN2C1.O=C(O)/C=C/C(=O)O | {
"ESOL (logS)": -2.968323,
"LogP": 0.7623000000000001,
"Molecular Weight": 252.26999999999998,
"QED": 0.5591080116081464
} | C12H16N2O4 | ['C=C1CN=C2CCCN2C1', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[7*]=CC(=O)O', '[7*]=CC(=O)O', ['7', '7']]] |
COc1cccc(OCCNC(=O)C2CCCCC2)c1 | {
"ESOL (logS)": -7.4810718000000005,
"LogP": 2.770500000000001,
"Molecular Weight": 277.364,
"QED": 0.8133440176126315
} | C16H23NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
CC(=O)Nc1cccc(NC(=O)[C@H](C)[NH+]2C[C@H](C)C[C@@H](C)C2)c1 | {
"ESOL (logS)": -5.4099981999999995,
"LogP": 1.532799999999999,
"Molecular Weight": 318.4410000000001,
"QED": 0.7883121219080723
} | C18H28N3O2+ | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*][NH+]1C[C@H](C)C[C@@H](C)C1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*][NH+]1C[C@H](C)C[C@@H](C)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
CN(C)c1cccc(-c2cccc(-c3ccn(CCO)n3)c2)c1 | {
"ESOL (logS)": -7.1793634000000015,
"LogP": 3.275400000000002,
"Molecular Weight": 307.397,
"QED": 0.7862996026948539
} | C19H21N3O | ['[5*]N(C)C', '[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1', '[9*]n1ccc([14*])n1', '[8*]CCO'] | [['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CCO', '[9*]n1ccc([14*])n1', ['8', '9']], ['[9*]n1ccc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
O=C(C1CCOC1)N(Cc1ccc2c(c1)OCCO2)C1CCCC1 | {
"ESOL (logS)": -6.333019400000002,
"LogP": 2.765500000000001,
"Molecular Weight": 331.4120000000002,
"QED": 0.8511053625557022
} | C19H25NO4 | ['[1*]C([6*])=O', '[15*]C1CCOC1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCOC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
O=C(Nc1ccccc1C(=O)Nc1nccs1)c1ccccc1O | {
"ESOL (logS)": -6.488710200000002,
"LogP": 3.3533000000000013,
"Molecular Weight": 339.37600000000003,
"QED": 0.6795990405315131
} | C17H13N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
C[C@H](C(=O)NCc1ccc(N2CCCC2)cc1)n1cncn1 | {
"ESOL (logS)": -6.1062346,
"LogP": 1.7557,
"Molecular Weight": 299.37799999999993,
"QED": 0.9134878952100202
} | C16H21N5O | ['[1*]C(=O)[C@H]([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCCC1', '[9*]n1cncn1'] | [['[1*]C(=O)[C@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)[C@H]([8*])C', '[9*]n1cncn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOc1ccc(-c2cc(C(=O)OC)no2)c(C)c1 | {
"ESOL (logS)": -5.876169000000001,
"LogP": 2.835320000000001,
"Molecular Weight": 261.27699999999993,
"QED": 0.7918090498814366
} | C14H15NO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccc([16*])c(C)c1', ['14', '16']]] |
Cc1nc(C)n(C2CCCN(C(=O)CCCn3ccnc3)C2)n1 | {
"ESOL (logS)": -6.199,
"LogP": 1.73534,
"Molecular Weight": 316.409,
"QED": 0.8422882659941134
} | C16H24N6O | ['[9*]n1nc(C)nc1C', '[5*]N1CCCC([15*])C1', '[1*]C(=O)CCC[8*]', '[9*]n1ccnc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[9*]n1nc(C)nc1C', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
CCN1CCN(C(=O)CN2CCN(c3ccccc3OC)C2=O)CC1 | {
"ESOL (logS)": -6.117691200000001,
"LogP": 1.1013000000000002,
"Molecular Weight": 346.4310000000002,
"QED": 0.8012115380849395
} | C18H26N4O3 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[10*]N1CCN([10*])C1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
CC(C)=CCC/C(C)=C/CC1(C)C(=O)S[C@@H](C)C1=O | {
"ESOL (logS)": -7.7937796000000015,
"LogP": 4.306500000000003,
"Molecular Weight": 280.433,
"QED": 0.5557651399578457
} | C16H24O2S | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[7*]=CC[8*]', '[15*]C1(C)C(=O)S[C@@H](C)C1=O'] | [['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[15*]C1(C)C(=O)S[C@@H](C)C1=O', ['8', '15']]] |
CC1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)C3c3ccc(C(C)C)cc3)ccc2O1 | {
"ESOL (logS)": -11.220107400000003,
"LogP": 4.434000000000004,
"Molecular Weight": 504.6270000000003,
"QED": 0.5359721778243025
} | C30H36N2O5 | ['[16*]c1ccc2c(c1)CC(C)O2', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[4*]CCC[8*]', '[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[4*]CCC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc2c(c1)CC(C)O2', ['6', '16']], ['[4*]CCC[8*]', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', ['8', '10']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc([16*])cc1', ['13'... |
CN1C(=O)NC(=O)C12c1ccccc1NC(=O)N2C | {
"ESOL (logS)": -1.4374976,
"LogP": 0.4982999999999996,
"Molecular Weight": 260.25300000000004,
"QED": 0.666284830528414
} | C12H12N4O3 | ['CN1C(=O)NC(=O)C12c1ccccc1NC(=O)N2C'] | [] |
Oc1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2 | {
"ESOL (logS)": -3.2241556000000005,
"LogP": 3.1708000000000016,
"Molecular Weight": 266.21799999999996,
"QED": 0.7685167409951787
} | C14H9F3O2 | ['Oc1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2'] | [] |
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NC1CC1 | {
"ESOL (logS)": -5.577439200000001,
"LogP": 2.0018000000000002,
"Molecular Weight": 287.1460000000001,
"QED": 0.889535543699372
} | C12H12Cl2N2O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']]] |
CCOc1nnc(Cc2ccc(Cl)cc2Oc2ccccc2F)[nH]1 | {
"ESOL (logS)": -8.8649874,
"LogP": 4.379000000000002,
"Molecular Weight": 347.77700000000004,
"QED": 0.7185237844500135
} | C17H15ClFN3O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1nnc([14*])[nH]1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nnc([14*])[nH]1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[8*]C[8*]', '[14*]c1nnc([14*])[nH]1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
O=C(Cn1c(-c2ccccn2)cc2ccccc21)NCc1ccccn1 | {
"ESOL (logS)": -7.484153400000002,
"LogP": 3.4147000000000016,
"Molecular Weight": 342.4020000000001,
"QED": 0.604496225812913
} | C21H18N4O | ['[1*]C(=O)C[8*]', '[9*]n1c([14*])cc2ccccc21', '[14*]c1ccccn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])cc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[9*]n1c([14*])cc2ccccc21', '[14*]c1ccccn1', ['14', '14']]] |
COc1ccc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCN)C2)c2ccccc12 | {
"ESOL (logS)": -11.380236800000004,
"LogP": 4.645100000000004,
"Molecular Weight": 519.6490000000002,
"QED": 0.3119100265044162
} | C32H33N5O2 | ['[3*]OC', '[16*]c1ccc([16*])c2ccccc12', '[4*]C[8*]', '[5*]N1CCc2c(c([14*])nn2[9*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2ccccc12', '[8*]CCN'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c2ccccc12', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCc2c(c([14*])nn2[9*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2c(c([14*])nn2[9*])C1', ['6', '14']], ['[8*]CCN', '[5*]N1CCc2c(c([14*])nn2[9*])C1', ['8', '... |
CCNC(=O)c1cccc(NC(=O)COc2ccc(OC)cc2)c1 | {
"ESOL (logS)": -8.211193600000001,
"LogP": 2.4624000000000006,
"Molecular Weight": 328.36800000000005,
"QED": 0.8184290359849578
} | C18H20N2O4 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16... |
CC(C)(C)c1nnnn1CC(=O)Nc1sccc1C#N | {
"ESOL (logS)": -4.3039448,
"LogP": 1.5424799999999996,
"Molecular Weight": 290.3520000000001,
"QED": 0.9245144259283644
} | C12H14N6OS | ['[8*]C(C)(C)C', '[9*]n1nnnc1[14*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1sccc1C#N'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sccc1C#N', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]C(C)(C)C', '[9*]n1nnnc1[14*]', ['8', '14']]] |
O=C(NCc1nnc2ccccn12)Nc1ccc(F)cc1 | {
"ESOL (logS)": -4.8125114,
"LogP": 2.1901,
"Molecular Weight": 285.28200000000004,
"QED": 0.7745619621756388
} | C14H12FN5O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
COc1ccc(F)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1 | {
"ESOL (logS)": -5.745024600000001,
"LogP": 1.7402,
"Molecular Weight": 351.4030000000001,
"QED": 0.8396307399110449
} | C16H18FN3O3S | ['[3*]OC', '[12*]S(=O)(=O)c1cc(F)ccc1[16*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(F)ccc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc(F)ccc1[16*]', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']]] |
C[C@@H]1CCC[C@H](N2CCC(c3c(-c4cnn(C)c4)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O | {
"ESOL (logS)": -9.731362000000004,
"LogP": 7.057100000000006,
"Molecular Weight": 584.0950000000003,
"QED": 0.27999107107920773
} | C33H31ClFN5O2 | ['[16*]c1ccc(Cl)c(F)c1C1=CC(=O)N([C@H]2CCC[C@@H](C)C(=O)Nc3ccccc3-c3ccnc2c3)CC1', '[16*]c1cnn(C)c1'] | [['[16*]c1ccc(Cl)c(F)c1C1=CC(=O)N([C@H]2CCC[C@@H](C)C(=O)Nc3ccccc3-c3ccnc2c3)CC1', '[16*]c1cnn(C)c1', ['16', '16']]] |
CC(C)c1nc(NC(=O)NCC2(c3c(F)cccc3F)CC2)n(C)n1 | {
"ESOL (logS)": -7.244287000000002,
"LogP": 3.070000000000001,
"Molecular Weight": 349.3850000000001,
"QED": 0.8713442328688561
} | C17H21F2N5O | ['[8*]C(C)C', '[14*]c1nc([14*])n(C)n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[16*]c1c(F)cccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])n(C)n1', ['5', '14']], ['[8*]C(C)C', '[14*]c1nc([14*])n(C)n1', ['8', '14']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1c(F)... |
CCOC(=O)N1CCN(C(=O)CCc2csc(NC(=O)c3ccc(Cl)cc3)n2)CC1 | {
"ESOL (logS)": -8.681600600000001,
"LogP": 3.2821000000000016,
"Molecular Weight": 450.94800000000015,
"QED": 0.7286682612754172
} | C20H23ClN4O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc... |
NCCc1cc2ccccc2o1 | {
"ESOL (logS)": -3.3398848,
"LogP": 1.934,
"Molecular Weight": 161.20399999999995,
"QED": 0.7305535835429102
} | C10H11NO | ['[8*]CCN', '[14*]c1cc2ccccc2o1'] | [['[8*]CCN', '[14*]c1cc2ccccc2o1', ['8', '14']]] |
CN(CCc1ccncc1)C(=O)c1ccc(Oc2cccnc2)cc1 | {
"ESOL (logS)": -8.3406922,
"LogP": 3.5836000000000023,
"Molecular Weight": 333.391,
"QED": 0.6916939448051074
} | C20H19N3O2 | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccncc1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\C=C\C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 | {
"ESOL (logS)": -6.605934800000005,
"LogP": 4.652220000000005,
"Molecular Weight": 475.6510000000003,
"QED": 0.6044644898876088
} | C26H37NO5S | ['[7*]=C(C)[C@@H]1C/C=C\\C=C\\C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1', '[7*]=Cc1csc(C)n1'] | [['[7*]=C(C)[C@@H]1C/C=C\\C=C\\C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1', '[7*]=Cc1csc(C)n1', ['7', '7']]] |
O=S(=O)(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(Cl)ccc1Cl | {
"ESOL (logS)": -7.814500800000001,
"LogP": 5.466400000000002,
"Molecular Weight": 404.624,
"QED": 0.7375080280000974
} | C13H7Cl3F3NO2S | ['[12*]S(=O)(=O)c1cc(Cl)ccc1Cl', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Cl)ccc1Cl', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
CCC(C)(C)NC(=O)c1ccc2c(c1)OCC(=O)N2 | {
"ESOL (logS)": -4.575932799999999,
"LogP": 1.9358999999999997,
"Molecular Weight": 262.3089999999999,
"QED": 0.8743436684099105
} | C14H18N2O3 | ['[4*]C(C)(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2', ['6', '16']]] |
CN(C)[C@@H]1CCN(S(=O)(=O)C2CC2)[C@H]1Cc1ccccc1 | {
"ESOL (logS)": -6.3416254,
"LogP": 1.7257999999999998,
"Molecular Weight": 308.447,
"QED": 0.8315557976072443
} | C16H24N2O2S | ['[5*]N(C)C', '[5*]N1CC[C@@H]([15*])[C@@H]1[13*]', '[12*]S(=O)(=O)C1CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[5*]N1CC[C@@H]([15*])[C@@H]1[13*]', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[5*]N(C)C', '[5*]N1CC[C@@H]([15*])[C@@H]1[13*]', ['5', '15']], ['[8*]C[8*]', '[5*]N1CC[C@@H]([15*])[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CC2c3cc(OCC(F)(F)F)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC | {
"ESOL (logS)": -14.201735400000006,
"LogP": 5.111800000000004,
"Molecular Weight": 558.5970000000003,
"QED": 0.3528760535618344
} | C30H33F3N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCc2cc([16*])c([16*])cc2C1C[8*]', '[3*]O[3*]', '[4*]CC(F)(F)F', '[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[5*]N1CCc2cc([16*])c([16*])cc2C1C[8*]', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1C[8*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1... |
COc1cccc(C(=O)OCCOc2ccccc2)c1F | {
"ESOL (logS)": -7.749961000000001,
"LogP": 3.070100000000002,
"Molecular Weight": 290.28999999999996,
"QED": 0.6056095958955998
} | C16H15FO4 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']]] |
NC1(c2ccc(-c3nc4c(CO)cccn4c3-c3ccccc3)cc2)CCC1 | {
"ESOL (logS)": -7.528756600000003,
"LogP": 4.4985000000000035,
"Molecular Weight": 369.46800000000013,
"QED": 0.5566868113611066
} | C24H23N3O | ['[15*]C1(N)CCC1', '[16*]c1ccc([16*])cc1', '[14*]c1nc2c([16*])cccn2c1[14*]', '[8*]CO', '[16*]c1ccccc1'] | [['[8*]CO', '[14*]c1nc2c([16*])cccn2c1[14*]', ['8', '16']], ['[14*]c1nc2c([16*])cccn2c1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nc2c([16*])cccn2c1[14*]', '[16*]c1ccccc1', ['14', '16']], ['[15*]C1(N)CCC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
C[C@]12CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1C[C@H](O)c1cc3[nH]c4ccccc4c3cc12 | {
"ESOL (logS)": -4.913578200000001,
"LogP": 3.8777000000000017,
"Molecular Weight": 379.4560000000001,
"QED": 0.5161700193637659
} | C23H25NO4 | ['[15*][C@]1(C)[C@@H](O)CC[C@]2(C)c3cc4c(cc3[C@@H](O)C[C@@H]12)[nH]c1ccccc14', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@]1(C)[C@@H](O)CC[C@]2(C)c3cc4c(cc3[C@@H](O)C[C@@H]12)[nH]c1ccccc14', ['6', '15']]] |
Cc1ccc2nc(NC(=O)c3cnc4sccn4c3=O)sc2c1 | {
"ESOL (logS)": -4.758555600000001,
"LogP": 2.9264200000000002,
"Molecular Weight": 342.4050000000001,
"QED": 0.6075574504833096
} | C15H10N4O2S2 | ['[14*]c1nc2ccc(C)cc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2sccn2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(C)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cnc2sccn2c1=O', ['6', '16']]] |
COc1cc(O)c(C(C)=O)c(O)c1C1=C(C)C=C(O)C2C(=O)c3c(O)cccc3C(=O)C12 | {
"ESOL (logS)": -6.213555200000002,
"LogP": 3.555200000000002,
"Molecular Weight": 436.41600000000017,
"QED": 0.5353871266125423
} | C24H20O8 | ['[3*]OC', '[16*]c1cc(O)c([16*])c(O)c1C1=C(C)C=C(O)C2C(=O)c3c(O)cccc3C(=O)C12', '[6*]C(C)=O'] | [['[3*]OC', '[16*]c1cc(O)c([16*])c(O)c1C1=C(C)C=C(O)C2C(=O)c3c(O)cccc3C(=O)C12', ['3', '16']], ['[6*]C(C)=O', '[16*]c1cc(O)c([16*])c(O)c1C1=C(C)C=C(O)C2C(=O)c3c(O)cccc3C(=O)C12', ['6', '16']]] |
Cn1cnnc1[C@H]1CCCN1Cc1ccc(O)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -5.2651764,
"LogP": 1.7659999999999996,
"Molecular Weight": 303.322,
"QED": 0.6825541085256445
} | C14H17N5O3 | ['[14*]c1nncn1C', '[5*]N1CCC[C@@H]1[13*]', '[4*]C[8*]', '[16*]c1ccc(O)c([N+](=O)[O-])c1'] | [['[4*]C[8*]', '[5*]N1CCC[C@@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(O)c([N+](=O)[O-])c1', ['8', '16']], ['[5*]N1CCC[C@@H]1[13*]', '[14*]c1nncn1C', ['13', '14']]] |
O=C(Nc1ccc2c(c1)OCO2)[C@H]1CCCN1C(=O)Nc1cccc(F)c1 | {
"ESOL (logS)": -5.9758036,
"LogP": 3.189400000000001,
"Molecular Weight": 371.368,
"QED": 0.8684574712834668
} | C19H18FN3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', ['6', '13']]] |
CCc1c(C)nn(-c2ccc(C(C)O)cc2Br)c1C | {
"ESOL (logS)": -6.236475000000002,
"LogP": 3.867340000000003,
"Molecular Weight": 323.23400000000004,
"QED": 0.9310953592010422
} | C15H19BrN2O | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[16*]c1ccc([16*])c(Br)c1', '[8*]C(C)O'] | [['[8*]CC', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[8*]C(C)O', '[16*]c1ccc([16*])c(Br)c1', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccc([16*])c(Br)c1', ['9', '16']]] |
CC1CNc2cc(C(=O)CN(C)c3ccccc3)ccc2O1 | {
"ESOL (logS)": -6.322549000000001,
"LogP": 3.198500000000002,
"Molecular Weight": 296.37000000000006,
"QED": 0.8798052578730482
} | C18H20N2O2 | ['[16*]c1ccc2c(c1)NCC(C)O2', '[4*]CC([6*])=O', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[4*]CC([6*])=O', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)NCC(C)O2', ['6', '16']]] |
CC(=O)OC(C(=O)NCC1CCCO1)c1ccc(F)cc1 | {
"ESOL (logS)": -6.1277349999999995,
"LogP": 1.7250999999999996,
"Molecular Weight": 295.30999999999995,
"QED": 0.8401837745190456
} | C15H18FNO4 | ['[1*]C(C)=O', '[3*]O[3*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCCCOc1nc(C2CCCO2)nc(NC)c1N | {
"ESOL (logS)": -6.745806,
"LogP": 2.1309,
"Molecular Weight": 266.34499999999997,
"QED": 0.7675118503396535
} | C13H22N4O2 | ['[4*]CCCC', '[3*]O[3*]', '[14*]c1nc([14*])c(N)c([14*])n1', '[13*]C1CCCO1', '[5*]NC'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c(N)c([14*])n1', ['3', '14']], ['[5*]NC', '[14*]c1nc([14*])c(N)c([14*])n1', ['5', '14']], ['[13*]C1CCCO1', '[14*]c1nc([14*])c(N)c([14*])n1', ['13', '14']]] |
CC(C)Cn1c(N)c(C=O)c(=O)n(C)c1=O | {
"ESOL (logS)": -2.7410885999999994,
"LogP": -0.4022999999999999,
"Molecular Weight": 225.24799999999996,
"QED": 0.7087723920096749
} | C10H15N3O3 | ['[8*]CC(C)C', '[9*]n1c(N)c(C=O)c(=O)n(C)c1=O'] | [['[8*]CC(C)C', '[9*]n1c(N)c(C=O)c(=O)n(C)c1=O', ['8', '9']]] |
Cc1cc(C)c(C(=O)Nc2cnn(-c3ccccc3F)c2)c(=O)[nH]1 | {
"ESOL (logS)": -5.3056214,
"LogP": 2.56884,
"Molecular Weight": 326.3310000000001,
"QED": 0.7761451467736844
} | C17H15FN4O2 | ['[16*]c1c(C)cc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)[nH]c1=O', ['6', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1F', ['9', '16']]] |
COc1ccc(C(=O)OCC(=O)N2CC(C)CC(C)C2)c(OC)c1 | {
"ESOL (logS)": -6.779493,
"LogP": 2.3651,
"Molecular Weight": 335.4000000000001,
"QED": 0.7730502356517902
} | C18H25NO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CC(C)CC(C)C1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
C[C@@H](NC(=O)c1cc(C(=O)NCC(O)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | {
"ESOL (logS)": -12.294684800000002,
"LogP": 2.4084000000000003,
"Molecular Weight": 557.6440000000002,
"QED": 0.28597703569444877
} | C28H32FN3O6S | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(O)(C[8*])CO', '[16*]c1ccccc1', '[5*]N([5*])C', '[12*]S(C)(=O)=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)(C[8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16... |
Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(NC(=O)NC3CC3)cc2)c1 | {
"ESOL (logS)": -8.773583400000001,
"LogP": 2.7393400000000003,
"Molecular Weight": 433.5160000000002,
"QED": 0.4556362136008739
} | C23H27N7O2 | ['[16*]c1c(C)cc(N)nc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']],... |
COC(C)(CNC(=O)C1CCC1)c1cccc(Cl)c1 | {
"ESOL (logS)": -7.053331600000002,
"LogP": 3.1179000000000014,
"Molecular Weight": 281.78299999999996,
"QED": 0.9004909588826496
} | C15H20ClNO2 | ['[3*]OC', '[4*]CC([4*])([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])([8*])C', ['3', '4']], ['[4*]CC([4*])([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[4*]CC([4*])([8*])C', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3cccnc3)cc2)n1 | {
"ESOL (logS)": -8.391455800000001,
"LogP": 3.544640000000001,
"Molecular Weight": 377.47300000000007,
"QED": 0.307527262100214
} | C20H19N5OS | ['[14*]c1nc(C)cc(C)n1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)N/N=C/c1cccnc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(=O)N/N=C/c1cccnc1', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)n1', ['11', '14']]] |
NC(=O)Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1 | {
"ESOL (logS)": -6.880569199999999,
"LogP": 1.6562999999999994,
"Molecular Weight": 304.371,
"QED": 0.8501560659275993
} | C15H16N2O3S | ['[8*]CC(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC(N)=O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
O=[N+]([O-])c1cccc(-c2ccc3nnc(SCc4cccnc4)n3n2)c1 | {
"ESOL (logS)": -7.404902000000002,
"LogP": 3.386800000000002,
"Molecular Weight": 364.39000000000004,
"QED": 0.3039221465258981
} | C17H12N6O2S | ['[16*]c1cccc([N+](=O)[O-])c1', '[14*]c1ccc2nnc([14*])n2n1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccc2nnc([14*])n2n1', ['11', '14']], ['[14*]c1ccc2nnc([14*])n2n1', '[16*]c1cccc([N+](=O)[O-])c1', ['14', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.