smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc2nc3occc3c(-n3cnc([N+](=O)[O-])c3)c2cc1OC | {
"ESOL (logS)": -6.329852000000002,
"LogP": 3.092100000000001,
"Molecular Weight": 340.29500000000013,
"QED": 0.4149347308184571
} | C16H12N4O5 | ['[3*]OC', '[16*]c1cc2nc3occc3c([16*])c2cc1[16*]', '[9*]n1cnc([N+](=O)[O-])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2nc3occc3c([16*])c2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2nc3occc3c([16*])c2cc1[16*]', ['3', '16']], ['[9*]n1cnc([N+](=O)[O-])c1', '[16*]c1cc2nc3occc3c([16*])c2cc1[16*]', ['9', '16']]] |
O=C(NCc1nccs1)Nc1cnc2ccccc2c1 | {
"ESOL (logS)": -5.325122800000001,
"LogP": 3.013000000000001,
"Molecular Weight": 284.34400000000005,
"QED": 0.7765943044727763
} | C14H12N4OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nccs1', '[5*]N[5*]', '[16*]c1cnc2ccccc2c1'] | [['[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*]c1cnc2ccccc2c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N(C)C(=O)C(C)(C)C)c2)cc1 | {
"ESOL (logS)": -8.999132000000003,
"LogP": 4.951920000000005,
"Molecular Weight": 430.55200000000025,
"QED": 0.6212790565196831
} | C26H30N4O2 | ['[16*]c1ccc(C)cc1', '[16*]c1cc([16*])cc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1cnccn1', '[5*]N([5*])C', '[1*]C(=O)C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[14*]c1cnccn1', ['8', '14']], ['[16*]c... |
O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 | {
"ESOL (logS)": -11.168990400000004,
"LogP": 4.232500000000004,
"Molecular Weight": 495.5670000000002,
"QED": 0.5132229534205035
} | C24H28F3N3O3S | ['[10*]N1C(=O)c2ccccc2S1(=O)=O', '[4*]CCCCCC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[4*]CCCCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]CCCCCC[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O', ['8', '10']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cccc(C(=O)N2CCN(c3cc(C)cc(C)c3)C(=O)C2C)c1 | {
"ESOL (logS)": -5.472193800000001,
"LogP": 3.4893600000000022,
"Molecular Weight": 336.43500000000006,
"QED": 0.8421739534904489
} | C21H24N2O2 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1C', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[5*]N1CCN([10*])C(=O)C1C', '[16*]c1cc(C)cc(C)c1', ['10', '16']]] |
CCc1nc2cc(N)ccc2n1Cc1nccs1 | {
"ESOL (logS)": -4.957761,
"LogP": 2.6857000000000006,
"Molecular Weight": 258.34999999999997,
"QED": 0.7347772429213051
} | C13H14N4S | ['[8*]CC', '[9*]n1c([14*])nc2cc(N)ccc21', '[8*]C[8*]', '[14*]c1nccs1'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2cc(N)ccc21', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])nc2cc(N)ccc21', ['8', '14']], ['[8*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
O=C1CC(c2cccnc2)c2c(ccc3nn(-c4ccccc4)nc23)N1 | {
"ESOL (logS)": -5.112966800000001,
"LogP": 3.2896,
"Molecular Weight": 341.374,
"QED": 0.6071259260246381
} | C20H15N5O | ['[9*]n1nc2ccc3c(c2n1)C(c1cccnc1)CC(=O)N3', '[16*]c1ccccc1'] | [['[9*]n1nc2ccc3c(c2n1)C(c1cccnc1)CC(=O)N3', '[16*]c1ccccc1', ['9', '16']]] |
COc1cc(C)c(NC(=O)c2cc(Br)ccc2I)cc1OC | {
"ESOL (logS)": -8.405790200000002,
"LogP": 4.6316200000000025,
"Molecular Weight": 476.10800000000006,
"QED": 0.6554981693073461
} | C16H15BrINO3 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Br)ccc1I', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Br)ccc1I', ['6', '16']]] |
O=C(NCCS(=O)(=O)NCC1CCC1)c1cn2cccnc2n1 | {
"ESOL (logS)": -6.696429,
"LogP": 0.17860000000000031,
"Molecular Weight": 337.40500000000003,
"QED": 0.749583160762551
} | C14H19N5O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCS([12*])(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC1', '[14*]c1cn2cccnc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCS([12*])(=O)=O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1cn2cccnc2n1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']]] |
CN1CCN(c2cc3nc4n(c(=O)c3cc2F)CCC/C4=C\c2ccc(C(=O)NCCN3CCCCC3)cc2)CC1 | {
"ESOL (logS)": -9.633577400000004,
"LogP": 3.837500000000003,
"Molecular Weight": 558.7020000000003,
"QED": 0.49590132198614456
} | C32H39FN6O2 | ['[5*]N1CCN(C)CC1', '[7*]=C1CCCn2c1nc1cc([16*])c(F)cc1c2=O', '[7*]=Cc1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N1CCN(C)CC1', '[7*]=C1CCCn2c1nc1cc([16*])c(F)cc1c2=O', ['5', '16']], ['[1*]C([6*])=O', '[7*]=Cc1ccc([16*])cc1', ['6', '16']], ['[7*]=C1CCCn2c1nc1cc([16*])c(F)cc1c2=O', '[7*]=Cc1ccc([16... |
CCOc1ccc(-c2nc(CNc3ccc(Oc4ccccc4)cc3)co2)cc1 | {
"ESOL (logS)": -11.631157200000004,
"LogP": 6.144700000000006,
"Molecular Weight": 386.451,
"QED": 0.3938105687934023
} | C24H22N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8'... |
CCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl | {
"ESOL (logS)": -6.0525156,
"LogP": 3.891700000000002,
"Molecular Weight": 301.73299999999995,
"QED": 0.7965483792732033
} | C15H12ClN3O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[14*]c1nc2ncccc2o1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[14*]c1nc2ncccc2o1', '[16*]c1ccc(Cl)c([16*])c1', ['14', '16']]] |
CCCS(=O)(=O)c1ccccc1C(=O)Nc1ccncc1 | {
"ESOL (logS)": -6.683188200000001,
"LogP": 2.5176000000000007,
"Molecular Weight": 304.37100000000004,
"QED": 0.9205634864063623
} | C15H16N2O3S | ['[16*]c1ccccc1S(=O)(=O)CCC', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1S(=O)(=O)CCC', ['6', '16']]] |
O=C(O)c1cc(CCc2cc(O)ccc2O)ccc1O | {
"ESOL (logS)": -5.4131704,
"LogP": 2.286800000000001,
"Molecular Weight": 274.27200000000005,
"QED": 0.6411474343391759
} | C15H14O5 | ['[6*]C(=O)O', '[16*]c1ccc(O)c([16*])c1', '[8*]CC[8*]', '[16*]c1cc(O)ccc1O'] | [['[6*]C(=O)O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[8*]CC[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1cc(O)ccc1O', ['8', '16']]] |
CCc1ccc(C(=O)N(C)CC(O)COC)cc1 | {
"ESOL (logS)": -6.4110502,
"LogP": 1.3283,
"Molecular Weight": 251.32599999999996,
"QED": 0.829481068572842
} | C14H21NO3 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC(O)C[4*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC(O)C[4*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(-c2ncco2)cc1NC(=O)c1cccc2c1oc(=O)n2C | {
"ESOL (logS)": -5.872693800000002,
"LogP": 3.347220000000002,
"Molecular Weight": 349.3460000000002,
"QED": 0.6124436178767629
} | C19H15N3O4 | ['[16*]c1ccc(C)c([16*])c1', '[14*]c1ncco1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2c1oc(=O)n2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2c1oc(=O)n2C', ['6', '16']], ['[14*]c1ncco1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
O=C(Nc1ccc(Cl)cc1)c1ccc(=O)n(Cc2ccccc2)n1 | {
"ESOL (logS)": -6.590947400000001,
"LogP": 3.197300000000001,
"Molecular Weight": 339.78200000000004,
"QED": 0.7935439870117559
} | C18H14ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[9*]n1nc([14*])ccc1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Fc1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1 | {
"ESOL (logS)": -7.828255000000003,
"LogP": 4.659200000000003,
"Molecular Weight": 401.4450000000002,
"QED": 0.49763799831224714
} | C23H20FN5O | ['[16*]c1ccc(F)cc1', '[14*]c1nn2c([14*])nnc2c2c1C1CCC2CC1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nn2c([14*])nnc2c2c1C1CCC2CC1', ['3', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[14*]c1nn2c([14*])nnc2c2c1C1CCC2CC1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(c1ccc(F)cc1Cl)N(CCO)C1CC1 | {
"ESOL (logS)": -5.5075704000000005,
"LogP": 2.076,
"Molecular Weight": 257.69199999999995,
"QED": 0.8971913160344714
} | C12H13ClFNO2 | ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl', '[5*]N([5*])[5*]', '[4*]CCO', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl', ['6', '16']]] |
O=C1COc2cc(C(=O)NC3(c4ccccc4)CCCC3)ccc2N1 | {
"ESOL (logS)": -5.842208200000001,
"LogP": 3.216800000000002,
"Molecular Weight": 336.3910000000001,
"QED": 0.9042352011084166
} | C20H20N2O3 | ['[16*]c1ccc2c(c1)OCC(=O)N2', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2', ['6', '16']], ['[15*]C1([15*])CCCC1', '[16*]c1ccccc1', ['15', '16']]] |
CCOC1=NCC(=O)N(c2ccccc2)c2ccc(Cl)cc21 | {
"ESOL (logS)": -5.468468400000003,
"LogP": 3.8014000000000028,
"Molecular Weight": 314.7720000000001,
"QED": 0.8457352861855207
} | C17H15ClN2O2 | ['[4*]CC', '[3*]OC1=NCC(=O)N(c2ccccc2)c2ccc(Cl)cc21'] | [['[3*]OC1=NCC(=O)N(c2ccccc2)c2ccc(Cl)cc21', '[4*]CC', ['3', '4']]] |
COc1ccncc1NC(=O)C(OC)c1ccccc1 | {
"ESOL (logS)": -6.4206168,
"LogP": 2.4164000000000003,
"Molecular Weight": 272.304,
"QED": 0.9076696271513015
} | C15H16N2O3 | ['[3*]OC', '[16*]c1ccncc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[3*]OC', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccncc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCNC(=O)Cn1cnc2c(sc3cccc(Cl)c32)c1=O | {
"ESOL (logS)": -7.316993600000002,
"LogP": 3.180900000000001,
"Molecular Weight": 349.8430000000001,
"QED": 0.7193896269432534
} | C16H16ClN3O2S | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2c(sc3cccc(Cl)c32)c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(sc3cccc(Cl)c32)c1=O', ['8', '9']]] |
COc1cccc(CCC(=O)Nc2nc3c(s2)CCC3)c1 | {
"ESOL (logS)": -7.108244800000002,
"LogP": 3.2117000000000013,
"Molecular Weight": 302.3990000000001,
"QED": 0.9224037413248216
} | C16H18N2O2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1nc2c(s1)CCC2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CCC2', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1noc(C)c1COc1ccc(-c2n[nH]c(N)n2)cc1 | {
"ESOL (logS)": -5.4506796,
"LogP": 2.2377399999999996,
"Molecular Weight": 285.307,
"QED": 0.761618530408486
} | C14H15N5O2 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1n[nH]c(N)n1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[14*]c1n[nH]c(N)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(c1ccccc1)c1[nH]c2cc(Cl)ccc2c1Nc1nc(N2CCOCC2)ncc1[N+](=O)[O-] | {
"ESOL (logS)": -9.317496200000003,
"LogP": 4.330700000000002,
"Molecular Weight": 478.8960000000003,
"QED": 0.23801765258999874
} | C23H19ClN6O4 | ['[6*]C([6*])=O', '[16*]c1ccccc1', '[14*]c1[nH]c2cc(Cl)ccc2c1[16*]', '[5*]N[5*]', '[14*]c1ncc([N+](=O)[O-])c([14*])n1', '[5*]N1CCOCC1'] | [['[5*]N[5*]', '[14*]c1ncc([N+](=O)[O-])c([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1ncc([N+](=O)[O-])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1[nH]c2cc(Cl)ccc2c1[16*]', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1[nH]c2cc(Cl)ccc2c1[16*]', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1cc(-n2ccnc2)c2ncc(CSCCc3ccccc3)n2c1 | {
"ESOL (logS)": -8.8222666,
"LogP": 4.304320000000003,
"Molecular Weight": 348.475,
"QED": 0.48726521002098705
} | C20H20N4S | ['[14*]c1cnc2c([16*])cc(C)cn12', '[9*]n1ccnc1', '[4*]C[8*]', '[11*]S[11*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cnc2c([16*])cc(C)cn12', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1ccnc1', '[14*]c1cnc2c([16*])cc(C)cn12', ['9', '16']]] |
CCCCS(=O)(=O)NC1CCSc2ccc(F)cc21 | {
"ESOL (logS)": -7.098951800000002,
"LogP": 3.0821000000000023,
"Molecular Weight": 303.42400000000004,
"QED": 0.9090099479156302
} | C13H18FNO2S2 | ['[12*]S(=O)(=O)CCCC', '[5*]NC1CCSc2ccc(F)cc21'] | [['[5*]NC1CCSc2ccc(F)cc21', '[12*]S(=O)(=O)CCCC', ['5', '12']]] |
Cc1ccccc1CNC(=O)Nc1cccc(-c2csc(NC(=N)N)n2)c1 | {
"ESOL (logS)": -7.664679100000001,
"LogP": 3.745590000000001,
"Molecular Weight": 380.4770000000001,
"QED": 0.34231972271798833
} | C19H20N6OS | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1csc([14*])n1', '[5*]NC(=N)N'] | [['[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*]NC(=N)N', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1cccc([16... |
CCC(c1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1)c1c(O)oc2ccccc2c1=O | {
"ESOL (logS)": -9.617171600000002,
"LogP": 4.846800000000004,
"Molecular Weight": 453.49800000000016,
"QED": 0.34070893450659745
} | C27H23N3O4 | ['[8*]C([8*])CC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', '[16*]c1c(O)oc2ccccc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[8*]C([8*])CC', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C([8*])CC', '[16*]c1c(O)oc2ccccc2c1=O', ['8', '16']]] |
Cc1cc(C(=O)Nc2cnn(CC(=O)NC3CCCC3)c2)c(C)s1 | {
"ESOL (logS)": -7.035727400000001,
"LogP": 2.8725400000000008,
"Molecular Weight": 346.4560000000001,
"QED": 0.8739076542623742
} | C17H22N4O2S | ['[16*]c1cc(C)sc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(C)sc1C', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']]] |
O=C(CNC(=O)C1CCCCC1)Nc1cccc2ncccc12 | {
"ESOL (logS)": -6.208561,
"LogP": 2.8698000000000006,
"Molecular Weight": 311.385,
"QED": 0.9117948778380106
} | C18H21N3O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[5*]N[5*]', '[16*]c1cccc2ncccc12'] | [['[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*]', '[16*]c1cccc2ncccc12', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
O=[P@]1(c2ccccc2)C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1 | {
"ESOL (logS)": -14.944359000000006,
"LogP": 6.3764000000000065,
"Molecular Weight": 528.5850000000003,
"QED": 0.21167650606444588
} | C32H33O5P | ['[13*][C@H]1O[P@@](=O)(c2ccccc2)C[C@@H]([15*])[C@@H]1[15*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[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']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[P@@](=O)(c2ccccc2)C[C@@H]([15*])[C@@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@H]1O[P@@](=O)(c2ccccc2)C[C@@H]([15*])[C@@H]1[15... |
CCNC(=O)CNS(=O)(=O)c1cc(N)ccc1CC | {
"ESOL (logS)": -5.742015800000001,
"LogP": 0.24560000000000048,
"Molecular Weight": 285.3690000000001,
"QED": 0.6518407690911335
} | C12H19N3O3S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(N)ccc1[16*]', '[8*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(N)ccc1[16*]', ['5', '12']], ['[8*]CC', '[12*]S(=O)(=O)c1cc(N)ccc1[16*]', ['8', '16']]] |
CCc1c(C)sc(NC(=O)COc2ccccc2)c1C(=O)OC | {
"ESOL (logS)": -8.107638400000003,
"LogP": 3.423020000000002,
"Molecular Weight": 333.4090000000001,
"QED": 0.8227653285883435
} | C17H19NO4S | ['[8*]CC', '[14*]c1sc(C)c([16*])c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1sc(C)c([16*])c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc(C)c([16*])c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1sc... |
COc1cccc(C(=O)N2CCC(C(N)=O)CC2)c1F | {
"ESOL (logS)": -4.2720877999999995,
"LogP": 1.1717999999999995,
"Molecular Weight": 280.2989999999999,
"QED": 0.9030156210313666
} | C14H17FN2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']]] |
O=C(NCc1ccc(F)cc1)C(c1ccccc1)n1cnnn1 | {
"ESOL (logS)": -6.156524000000001,
"LogP": 1.7179999999999997,
"Molecular Weight": 311.32000000000005,
"QED": 0.7784755657515918
} | C16H14FN5O | ['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1', '[9*]n1cnnn1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])[8*]', '[9*]n1cnnn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1oc(-c2ccccc2)nc1CC(=O)N(C)Cc1ccco1 | {
"ESOL (logS)": -7.3699842,
"LogP": 3.4441200000000016,
"Molecular Weight": 310.35299999999995,
"QED": 0.7240188739194375
} | C18H18N2O3 | ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(/C=C/c1ccc(O)c(O)c1)OCCC1CCCCC1 | {
"ESOL (logS)": -7.2277238000000015,
"LogP": 3.6246000000000027,
"Molecular Weight": 290.35900000000004,
"QED": 0.4935303756622465
} | C17H22O4 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', '[3*]O[3*]', '[4*]CC[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']], ['[4*]CC[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
Cc1ccccc1NC(=O)c1cc2ccccc2o1 | {
"ESOL (logS)": -5.195884600000001,
"LogP": 3.993520000000002,
"Molecular Weight": 251.285,
"QED": 0.7477553903250289
} | C16H13NO2 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']]] |
C=CCn1c(C)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -8.0733948,
"LogP": 3.2958200000000017,
"Molecular Weight": 340.81100000000004,
"QED": 0.6471967343998822
} | C14H14ClFN4OS | ['[8*]CC=C', '[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[8*]CC=C', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
CC(OC1CCCCCC1)c1nc(-c2ccncc2)no1 | {
"ESOL (logS)": -6.728810600000002,
"LogP": 3.932000000000003,
"Molecular Weight": 287.36300000000006,
"QED": 0.7971872002587493
} | C16H21N3O2 | ['[4*]C([8*])C', '[3*]O[3*]', '[15*]C1CCCCCC1', '[14*]c1noc([14*])n1', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCCC1', ['3', '15']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1ccc(Nc2c3ccccc3nc3ccc(C)cc23)cc1 | {
"ESOL (logS)": -6.593529000000004,
"LogP": 5.748440000000004,
"Molecular Weight": 298.38900000000007,
"QED": 0.47663571125515425
} | C21H18N2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1c2ccccc2nc2ccc(C)cc12'] | [['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c2ccccc2nc2ccc(C)cc12', ['5', '16']]] |
COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=S)C(C)C)CC2)C[C@H]1OC | {
"ESOL (logS)": -9.744590000000004,
"LogP": 3.4453000000000022,
"Molecular Weight": 497.1050000000004,
"QED": 0.4417617264536461
} | C24H37ClN4O3S | ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CC[C@H]([15*])[C@H]([15*])C1', '[4*]C[8*]', '[15*]C1CCN(C(=S)C(C)C)CC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CC[C@H]([15*])[C@H]([15*])C1', ['3', '15']], ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC[C@H]([15*])[C@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CC[C@H]([15*])[C@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1c... |
O=C1Cc2cccc(C(=O)NCC3CCCCC3)c2N1 | {
"ESOL (logS)": -5.054076599999998,
"LogP": 2.4913,
"Molecular Weight": 272.3479999999999,
"QED": 0.887832072545573
} | C16H20N2O2 | ['[16*]c1cccc2c1NC(=O)C2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2c1NC(=O)C2', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[O-])c(NC(=O)CCCCCCCCC)c1.[Na+] | {
"ESOL (logS)": -19.018368200000005,
"LogP": 3.7531000000000025,
"Molecular Weight": 518.6960000000005,
"QED": 0.16440180136447877
} | C26H43N2NaO5S | ['[1*]C(=O)CCCCCCCCC', '[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)[O-])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)CCCCCCCCC', '[Na+]'] | [['[1*]C(=O)CCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)[O-])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)[O-])c([16*])c1', ['5', '16']]] |
CS(=O)(=O)N1CCC(Cc2ccccc2)C1 | {
"ESOL (logS)": -4.363586,
"LogP": 1.5106000000000002,
"Molecular Weight": 239.34000000000003,
"QED": 0.8015409017658527
} | C12H17NO2S | ['[12*]S(C)(=O)=O', '[5*]N1CCC([15*])C1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[5*]N1CCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[8*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(F)c(C(Cc2ccncc2)c2ccc(Cl)cc2)cc1OC1CCCC1 | {
"ESOL (logS)": -11.607353200000006,
"LogP": 6.578700000000006,
"Molecular Weight": 425.93100000000027,
"QED": 0.42813942563501844
} | C25H25ClFNO2 | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[8*]CC([8*])[8*]', '[16*]c1ccncc1', '[16*]c1ccc(Cl)cc1', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[8*]CC([8*])[8*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['8', '16']], ['[8*]CC([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[8*]CC([8*])[8*]', '[16*]c1ccncc1... |
COC[C@H](C)Oc1cc(Oc2cccc(OC)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 | {
"ESOL (logS)": -12.126691600000003,
"LogP": 4.246700000000002,
"Molecular Weight": 452.4630000000002,
"QED": 0.46907332693948633
} | C24H24N2O7 | ['[3*]OC', '[4*]C[C@@H]([4*])C', '[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC',... |
O=C(NC1CC=CCC1)c1cc(N2CCNC2=O)ccc1Cl | {
"ESOL (logS)": -5.4848134,
"LogP": 2.708100000000001,
"Molecular Weight": 319.79200000000003,
"QED": 0.8414863997813142
} | C16H18ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC=CCC1', '[16*]c1ccc(Cl)c([16*])c1', '[10*]N1CCNC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC=CCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[10*]N1CCNC1=O', '[16*]c1ccc(Cl)c([16*])c1', ['10', '16']]] |
CCCC(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1 | {
"ESOL (logS)": -7.7189972000000004,
"LogP": 3.0919000000000008,
"Molecular Weight": 304.37100000000004,
"QED": 0.832679603982778
} | C15H16N2O3S | ['[1*]C(=O)CCC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(CC(=O)Nc1cccc(Cl)c1)NNCC(=O)Nc1nnc(-c2ccccc2)s1 | {
"ESOL (logS)": -9.3337628,
"LogP": 2.4466,
"Molecular Weight": 444.9040000000001,
"QED": 0.31217865492078023
} | C19H17ClN6O3S | ['[1*]C(=O)CNNC(=O)CC([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[16*]c1ccccc1'] | [['[1*]C(=O)CNNC(=O)CC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CNNC(=O)CC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[14*]c1nnc([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
Cn1ncc2c(NCc3cc(F)ccc3Br)ncnc21 | {
"ESOL (logS)": -5.560751600000001,
"LogP": 2.8770000000000007,
"Molecular Weight": 336.16800000000006,
"QED": 0.7991203049711145
} | C13H11BrFN5 | ['[14*]c1ncnc2c1cnn2C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(F)ccc1Br'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c1cnn2C', ['5', '14']], ['[4*]C[8*]', '[16*]c1cc(F)ccc1Br', ['8', '16']]] |
CCN(C)C(=O)c1cccc(OC(=O)c2cccc(NC(C)=O)c2)c1 | {
"ESOL (logS)": -7.182692800000002,
"LogP": 2.956100000000001,
"Molecular Weight": 340.3790000000001,
"QED": 0.6705756825845584
} | C19H20N2O4 | ['[4*]CC', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', [... |
C[C@@]1(C[NH2+]C[C@H](O)c2ccco2)CCCO1 | {
"ESOL (logS)": -4.8937002,
"LogP": 0.4454999999999998,
"Molecular Weight": 226.29599999999994,
"QED": 0.7658964742393689
} | C12H20NO3+ | ['[13*][C@]1(C)CCCO1', '[4*]C[8*]', '[5*][NH2+][5*]', '[4*]C[C@@H]([8*])O', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@]1(C)CCCO1', ['8', '13']], ['[4*]C[C@@H]([8*])O', '[14*]c1ccco1', ['8', '14']]] |
CC(C)(CO)C1NCCc2c(Cl)cc(F)cc21 | {
"ESOL (logS)": -4.3451352,
"LogP": 2.684400000000001,
"Molecular Weight": 257.736,
"QED": 0.8538981648422764
} | C13H17ClFNO | ['CC(C)(CO)C1NCCc2c(Cl)cc(F)cc21'] | [] |
COC(=O)CCNC(=O)C(C)NC(=O)c1ccco1 | {
"ESOL (logS)": -5.5299038,
"LogP": 0.07719999999999999,
"Molecular Weight": 268.26900000000006,
"QED": 0.7118139161300603
} | C12H16N2O5 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
COc1ccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)cc1 | {
"ESOL (logS)": -8.1019638,
"LogP": 2.0322999999999993,
"Molecular Weight": 354.45400000000006,
"QED": 0.7712973471464228
} | C20H26N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
COc1ncccc1Cn1ccc(C(=O)[O-])n1 | {
"ESOL (logS)": -3.6538127999999994,
"LogP": -0.3015000000000003,
"Molecular Weight": 232.21899999999997,
"QED": 0.722494617017247
} | C11H10N3O3- | ['[3*]OC', '[14*]c1ncccc1[16*]', '[8*]C[8*]', '[9*]n1ccc([14*])n1', '[6*]C(=O)[O-]'] | [['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[6*]C(=O)[O-]', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
COc1ncccc1NC(=O)N1CCCN(C(C)=O)CC1 | {
"ESOL (logS)": -3.543570800000001,
"LogP": 1.1763,
"Molecular Weight": 292.33900000000006,
"QED": 0.8878074986907686
} | C14H20N4O3 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']]] |
Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)c(Br)c1 | {
"ESOL (logS)": -3.675036,
"LogP": 0.87802,
"Molecular Weight": 333.207,
"QED": 0.8736918560084292
} | C11H13BrN2O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1Br', '[5*]N1CCNC(=O)C1'] | [['[5*]N1CCNC(=O)C1', '[12*]S(=O)(=O)c1ccc(C)cc1Br', ['5', '12']]] |
CN(C[C@@H](Cc1cccc2ccccc12)N(C[C@H](Cc1ccccc1)N(CCc1ccccc1)N=O)N=O)N=O.[NaH] | {
"ESOL (logS)": -18.260362000000008,
"LogP": 5.536400000000007,
"Molecular Weight": 562.6500000000003,
"QED": 0.10110659166763086
} | C31H35N6NaO3 | ['[8*]CCN(N=O)[C@@H](C[8*])CN(N=O)[C@H](C[8*])CN(C)N=O', '[16*]c1cccc2ccccc12', '[16*]c1ccccc1', '[16*]c1ccccc1', '[NaH]'] | [['[8*]CCN(N=O)[C@@H](C[8*])CN(N=O)[C@H](C[8*])CN(C)N=O', '[16*]c1cccc2ccccc12', ['8', '16']], ['[8*]CCN(N=O)[C@@H](C[8*])CN(N=O)[C@H](C[8*])CN(C)N=O', '[16*]c1ccccc1', ['8', '16']], ['[8*]CCN(N=O)[C@@H](C[8*])CN(N=O)[C@H](C[8*])CN(C)N=O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc2occ(C(c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1 | {
"ESOL (logS)": -8.081352200000003,
"LogP": 3.343420000000002,
"Molecular Weight": 488.54800000000034,
"QED": 0.4206432701463122
} | C26H28N6O4 | ['[16*]c1coc2ccc(C)cc2c1=O', '[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', '[15*]C1CCCC1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1coc2ccc(C)cc2c1=O', ['8', '16']], ['[9*]n1nnnc1[14*]', '[15*]C1CCCC1', ['9', '15'... |
OC(CN1CCN(c2cccc(Cl)c2)CC1)c1ccco1 | {
"ESOL (logS)": -6.128934600000001,
"LogP": 2.7886000000000015,
"Molecular Weight": 306.793,
"QED": 0.9427101373975382
} | C16H19ClN2O2 | ['[4*]CC([8*])O', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', '[14*]c1ccco1'] | [['[4*]CC([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[4*]CC([8*])O', '[14*]c1ccco1', ['8', '14']]] |
COc1ccc(Cl)c(NCc2nsc(N(C)C)n2)c1 | {
"ESOL (logS)": -6.743819800000002,
"LogP": 2.8782000000000014,
"Molecular Weight": 298.79900000000004,
"QED": 0.919641843357277
} | C12H15ClN4OS | ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nsc([14*])n1', '[5*]N(C)C'] | [['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1nsc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nsc([14*])n1', ['8', '14']]] |
CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F | {
"ESOL (logS)": -11.858312200000004,
"LogP": 5.244400000000005,
"Molecular Weight": 514.5710000000003,
"QED": 0.32680229912958475
} | C27H30F4N6 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[5*]N1CC[C@H]([15*])[C@@H](F)C1', '[4*]CCC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', '[9*]n1cnnc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[8*]', '[5*]N1CC[C@H]([15*])[C@@H](F)C1', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CC[C@H]([15*])[C@@H](F)C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]CCC[8*]', '[16*]c1ccc2[nH]cc([16*])c2... |
CCc1nn2ncccc2c1-c1ccnc(NC2CC2)n1 | {
"ESOL (logS)": -5.539567000000001,
"LogP": 2.3230000000000004,
"Molecular Weight": 280.33500000000004,
"QED": 0.7940363426448755
} | C15H16N6 | ['[8*]CC', '[14*]c1nn2ncccc2c1[16*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]CC', '[14*]c1nn2ncccc2c1[16*]', ['8', '14']], ['[14*]c1ccnc([14*])n1', '[14*]c1nn2ncccc2c1[16*]', ['14', '16']]] |
CC(C)(C)c1n[nH]c(C(=O)Nc2ccc(O)c(F)c2)n1 | {
"ESOL (logS)": -3.9688754000000004,
"LogP": 2.1992000000000003,
"Molecular Weight": 278.287,
"QED": 0.7343498873855484
} | C13H15FN4O2 | ['[8*]C(C)(C)C', '[14*]c1n[nH]c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(O)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c([14*])n1', ['6', '14']], ['[8*]C(C)(C)C', '[14*]c1n[nH]c([14*])n1', ['8', '14']]] |
CN1CCC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1 | {
"ESOL (logS)": -10.641101000000004,
"LogP": 4.768000000000004,
"Molecular Weight": 496.65500000000037,
"QED": 0.39959452927183803
} | C31H36N4O2 | ['[15*]C1CCN(C)CC1', '[9*]n1cnc2ccc([16*])cc21', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCc2ccccc2C1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[9*]n1cnc2ccc([16*])cc21', '[15*]C1CCN(C)CC1', ['9', '15']], ['[9*]n1cnc2ccc([16*])cc21', '[16*]c1cccc([16*])c1', ['16', '16']]] |
CCCCC(=O)OCc1nnc(-c2ccccc2)o1 | {
"ESOL (logS)": -7.4349166,
"LogP": 2.9700000000000015,
"Molecular Weight": 260.293,
"QED": 0.74690673586514
} | C14H16N2O3 | ['[1*]C(=O)CCCC', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
NC(=O)c1nnc(C(Nc2ccc(F)cc2)c2cccc(Cl)c2)o1 | {
"ESOL (logS)": -7.220218800000001,
"LogP": 3.1625000000000014,
"Molecular Weight": 346.749,
"QED": 0.7396614058555558
} | C16H12ClFN4O2 | ['[6*]C(N)=O', '[14*]c1nnc([14*])o1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[16*]c1cccc(Cl)c1'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1nnc([14*])o1', ['6', '14']], ['[4*]C([8*])[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
N#Cc1ccc(-n2ccc(NC(=O)c3cccc(F)c3)n2)cc1 | {
"ESOL (logS)": -5.6043494,
"LogP": 3.1353800000000005,
"Molecular Weight": 306.3,
"QED": 0.8078025349722578
} | C17H11FN4O | ['[16*]c1ccc(C#N)cc1', '[9*]n1ccc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[9*]n1ccc([14*])n1', '[16*]c1ccc(C#N)cc1', ['9', '16']]] |
CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(O)c(O)c2)cc1 | {
"ESOL (logS)": -9.562102000000001,
"LogP": 1.0413,
"Molecular Weight": 396.46500000000015,
"QED": 0.29980615969187074
} | C18H24N2O6S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(O)c(O)c1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc(O)c(O)c1',... |
CC(C)C[C@H](CN)CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -4.833961200000002,
"LogP": -2.0863999999999963,
"Molecular Weight": 320.386,
"QED": 0.315380335829588
} | C14H28N2O6 | ['[1*]C(=O)C[C@@H](CN)CC(C)C', '[5*]N[5*]', '[13*][C@H]1OC(O)[C@@H]([15*])[C@@H](O)[C@@H]1O', '[8*]CO'] | [['[1*]C(=O)C[C@@H](CN)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@H]1OC(O)[C@@H]([15*])[C@@H](O)[C@@H]1O', ['5', '15']], ['[8*]CO', '[13*][C@H]1OC(O)[C@@H]([15*])[C@@H](O)[C@@H]1O', ['8', '13']]] |
Cc1ccc2c(c1)CN(CCC1CCCCC1)C(=O)N2 | {
"ESOL (logS)": -6.333970000000002,
"LogP": 4.312920000000003,
"Molecular Weight": 272.39199999999994,
"QED": 0.8731913325804554
} | C17H24N2O | ['[10*]N1Cc2cc(C)ccc2NC1=O', '[8*]CC[8*]', '[15*]C1CCCCC1'] | [['[8*]CC[8*]', '[10*]N1Cc2cc(C)ccc2NC1=O', ['8', '10']], ['[8*]CC[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CCCC1C(=O)c2nc(CCCCN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O | {
"ESOL (logS)": -10.165008600000002,
"LogP": 3.334500000000002,
"Molecular Weight": 435.5280000000002,
"QED": 0.5077925847752551
} | C24H29N5O3 | ['[8*]CCC', '[14*]c1nc2c([nH]1)N(C)C(=O)C([15*])C2=O', '[8*]CCCC[8*]', '[10*]N1N=C(c2ccccc2)CCC1=O'] | [['[8*]CCCC[8*]', '[10*]N1N=C(c2ccccc2)CCC1=O', ['8', '10']], ['[8*]CCCC[8*]', '[14*]c1nc2c([nH]1)N(C)C(=O)C([15*])C2=O', ['8', '14']], ['[8*]CCC', '[14*]c1nc2c([nH]1)N(C)C(=O)C([15*])C2=O', ['8', '15']]] |
COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCCN(C)C | {
"ESOL (logS)": -9.829781600000004,
"LogP": 2.7806000000000015,
"Molecular Weight": 469.6780000000004,
"QED": 0.6334556053105823
} | C26H43N7O | ['[3*]OC', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', '[5*]N[5*]', '[15*]C1CCN(C)CC1', '[5*]N1CCCN(C)CC1', '[4*]CCC[8*]', '[5*]N(C)C'] | [['[3*]OC', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', ['5', '14']], ['[5*]N1CCCN(C)CC1', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCN(C)CC1', ['5', '15']], ['[4*]CCC... |
COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1.Cl | {
"ESOL (logS)": -12.041436800000007,
"LogP": 6.721700000000007,
"Molecular Weight": 492.05900000000037,
"QED": 0.36671685940827253
} | C30H34ClNO3 | ['[3*]OC', '[16*]c1ccc(C2=C(c3ccccc3)C(C)(C)Oc3cc([16*])ccc32)cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCC1', 'Cl'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C2=C(c3ccccc3)C(C)(C)Oc3cc([16*])ccc32)cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C2=C(c3ccccc3)C(C)(C)Oc3cc([16*])ccc32)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']]] |
CCOC(=O)C1CCCN(Cc2nc(Cc3cccc(F)c3)no2)C1 | {
"ESOL (logS)": -7.659816000000001,
"LogP": 2.574600000000001,
"Molecular Weight": 347.39000000000004,
"QED": 0.7483281906534309
} | C18H22FN3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(F)c1... |
CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3cc4ccccc4s3)c2)cs1 | {
"ESOL (logS)": -8.689117600000003,
"LogP": 4.784000000000002,
"Molecular Weight": 429.5480000000001,
"QED": 0.4776503453583029
} | C19H15N3O3S3 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc2ccccc2s1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc2ccccc2s1', ['5', '12']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1csc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
C=C1S/C(=N/c2ccccc2Cl)N(C(=O)c2sc3ccccc3c2Cl)C12CCCCC2 | {
"ESOL (logS)": -9.308239400000003,
"LogP": 8.301400000000001,
"Molecular Weight": 487.4770000000004,
"QED": 0.36422860382449573
} | C24H20Cl2N2OS2 | ['[5*]N1/C(=N\\c2ccccc2Cl)SC(=C)C12CCCCC2', '[1*]C([6*])=O', '[14*]c1sc2ccccc2c1Cl'] | [['[1*]C([6*])=O', '[5*]N1/C(=N\\c2ccccc2Cl)SC(=C)C12CCCCC2', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1sc2ccccc2c1Cl', ['6', '14']]] |
CC(=O)N[C@@H]1CC(=O)NCC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | {
"ESOL (logS)": -36.771357700000046,
"LogP": -9.091229999999934,
"Molecular Weight": 1834.973000000001,
"QED": 0.009769407917611302
} | C82H115N25O24 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([15*])CC(=O)NCC[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H](... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], [... |
CN1CCN(CCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1 | {
"ESOL (logS)": -10.331609800000003,
"LogP": 4.917780000000004,
"Molecular Weight": 529.5820000000001,
"QED": 0.5401669274862896
} | C28H31F4N5O | ['[5*]N1CCN(C)CC1', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F', '[15*][C@@H]1CC[C@]2([15*])C[C@H]12', '[16*]c1cccc(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*][C@@H]1CC[C@]2([15*])C[C@H]12', ['5', '15']], ['[8... |
COc1cccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)c1 | {
"ESOL (logS)": -6.311030200000001,
"LogP": 3.856200000000003,
"Molecular Weight": 336.3910000000001,
"QED": 0.7287233270962454
} | C20H20N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1nc2ccccc2o1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CS(=O)(=O)NC1CCN(c2cc(-c3ccc(Cl)cn3)c(Cl)cn2)CC1 | {
"ESOL (logS)": -6.762269800000002,
"LogP": 2.9684000000000017,
"Molecular Weight": 401.31900000000013,
"QED": 0.8528121050344044
} | C16H18Cl2N4O2S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[14*]c1cc([16*])c(Cl)cn1', '[14*]c1ccc(Cl)cn1'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCC([15*])CC1', '[14*]c1cc([16*])c(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[14*]c1ccc(Cl)cn1', '[14*]c1cc([16*])c(Cl)cn1', ['14', '16']]] |
CC[C@H](CCO)C[NH2+][C@H]1[C@@H]2CCCO[C@@H]2C1(C)C | {
"ESOL (logS)": -6.337801999999999,
"LogP": 1.1620000000000001,
"Molecular Weight": 256.40999999999997,
"QED": 0.7490095389209789
} | C15H30NO2+ | ['[4*]C[C@H](CC)CCO', '[5*][NH2+][5*]', '[15*][C@H]1[C@@H]2CCCO[C@@H]2C1(C)C'] | [['[4*]C[C@H](CC)CCO', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@H]1[C@@H]2CCCO[C@@H]2C1(C)C', ['5', '15']]] |
CC(NC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C1CCCO1 | {
"ESOL (logS)": -3.8022026,
"LogP": 0.5136999999999996,
"Molecular Weight": 303.3180000000001,
"QED": 0.7187171886252125
} | C15H17N3O4 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]c(=O)c(=O)[nH]c2c1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]c(=O)c(=O)[nH]c2c1', ['6', '16']], ['[4*]C([8*])C', '[13*]C1CCCO1', ['8', '13']]] |
COCOc1cc(/C=C/c2cc3c(c(OC)c2)O[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C3)cc(OC)c1C/C=C(\C)C/C=C/C(C)COC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21 | {
"ESOL (logS)": -23.767507600000002,
"LogP": 8.687800000000008,
"Molecular Weight": 847.1279999999999,
"QED": 0.031511990515209864
} | C48H66N2O9S | ['[3*]OCOC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[7*]=Cc1cc([16*])c2c(c1)C[C@@H]1C(C)(C)[C@H](O)CC[C@@]1(C)O2', '[3*]OC', '[3*]OC', '[7*]=CC[8*]', '[7*]=CCC(=[7*])C', '[4*]CC(C)C=[7*]', '[3*]O[3*]', '[1*]C(=O)CCCC[8*]', '[13*][C@H]1SC[C@H]2NC(=O)N[C@H]21'] | [['[1*]C(=O)CCCC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(C)C=[7*]', ['3', '4']], ['[3*]OCOC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c2c(c1)C[C@@H]1C(C)(C)[C@H](O)CC[C@@]1(C)O2', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[7*]... |
CC(C(=O)Nc1ccc(C(N)=O)cc1)n1ncc2ccccc2c1=O | {
"ESOL (logS)": -5.4912892,
"LogP": 1.6950999999999998,
"Molecular Weight": 336.35100000000006,
"QED": 0.7557362045637347
} | C18H16N4O3 | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O', '[9*]n1ncc2ccccc2c1=O'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C([8*])C', '[9*]n1ncc2ccccc2c1=O', ['8', '9']]] |
Cc1csc(CC(O)Cc2ccccc2Br)n1 | {
"ESOL (logS)": -6.588714000000001,
"LogP": 3.360120000000002,
"Molecular Weight": 312.232,
"QED": 0.9389029417401037
} | C13H14BrNOS | ['[14*]c1nc(C)cs1', '[8*]CC(O)C[8*]', '[16*]c1ccccc1Br'] | [['[8*]CC(O)C[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[8*]CC(O)C[8*]', '[16*]c1ccccc1Br', ['8', '16']]] |
COc1ccc(CNC(=O)c2ccc(-c3ccccc3)[nH]c2=O)cc1C | {
"ESOL (logS)": -7.442112000000001,
"LogP": 3.288920000000001,
"Molecular Weight": 348.4020000000001,
"QED": 0.7431644034780195
} | C21H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']], ['[14*]c1ccc([16*])c(=O)[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
COc1cc(OC)c(-c2ccc(C)s2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -10.517607600000005,
"LogP": 5.3350200000000045,
"Molecular Weight": 408.4750000000002,
"QED": 0.4222223853968607
} | C23H20O5S | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[14*]c1ccc(C)s1', '[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[3*]OC', '[7*]=Cc1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1cc([16*])c([16*])cc1[16*]', '[6*]C(=O)C=[7*]', ['7', '7']], ['[14*]c1ccc(C... |
Brc1c(Br)c(Br)c2[nH]c(Nc3ccncc3)nc2c1Br | {
"ESOL (logS)": -7.873553800000002,
"LogP": 5.751500000000001,
"Molecular Weight": 525.8240000000001,
"QED": 0.33080635085502
} | C12H6Br4N4 | ['[14*]c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[5*]N[5*]', '[14*]c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']]] |
C[C@@H](O)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -9.784534800000001,
"LogP": 3.0692000000000013,
"Molecular Weight": 390.4740000000001,
"QED": 0.7516234130368804
} | C22H28F2N2O2 | ['[4*]C[C@@H](C)O', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[4*]C[C@@H](C)O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(NCCc1ccc(-n2cccn2)cc1)C1CC=CCC1 | {
"ESOL (logS)": -6.926392200000001,
"LogP": 2.8873000000000006,
"Molecular Weight": 295.3860000000001,
"QED": 0.8622044401563435
} | C18H21N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Nc1ccc(S(=O)(=O)CCCOc2cccc(F)c2)cc1 | {
"ESOL (logS)": -7.5379854,
"LogP": 2.6507000000000014,
"Molecular Weight": 309.36199999999997,
"QED": 0.6576822681181335
} | C15H16FNO3S | ['[4*]CCCS(=O)(=O)c1ccc(N)cc1', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]CCCS(=O)(=O)c1ccc(N)cc1', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']]] |
Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2c2ccccc2)cc1 | {
"ESOL (logS)": -7.419274400000002,
"LogP": 3.744320000000002,
"Molecular Weight": 428.44400000000013,
"QED": 0.6372724738597398
} | C25H20N2O5 | ['[10*]N1C(=O)[C@H]2[C@H](ON(c3ccc(C)cc3)[C@H]2[13*])C1=O', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[10*]N1C(=O)[C@H]2[C@H](ON(c3ccc(C)cc3)[C@H]2[13*])C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[10*]N1C(=O)[C@H]2[C@H](ON(c3ccc(C)cc3)[C@H]2[13*])C1=O', '[16*]c1ccccc1', ['13', '16']]] |
CO[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@H](O)C[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4[C@H](O)C[C@@H]3[C@H](C)CC[C@H](O)C(C)C)[C@H]2O)OC[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -10.038267600000003,
"LogP": 2.469200000000001,
"Molecular Weight": 598.8180000000003,
"QED": 0.23181866359561465
} | C33H58O9 | ['[3*]OC', '[13*][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)[C@H]([C@H]1O)[C@H](O)C[C@H]1[C@@H]3[C@H](O)C[C@H]([15*])[C@@]3(C)CC[C@@H]12', '[8*][C@H](C)CC[C@H](O)C(C)C'] | [['[3*]O[3*]', '[13*][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]OC', '[13*][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)[C@H]([C@H]1O)[C@H](O)C[C@H]1[C@@H]3[C@H](O)C[C@H]([15*])[C@@]3(C)CC[C@@H]12', ['3', '15']], ['[8*][C@H](C)CC[C@H](O)C(C)C', '[15*][C@H]1... |
O=C(NC(Cc1ccccc1)C(=O)O)c1ccccn1 | {
"ESOL (logS)": -5.8353846,
"LogP": 1.5072999999999999,
"Molecular Weight": 270.288,
"QED": 0.8627083055651906
} | C15H14N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C[8*])C(=O)O', '[16*]c1ccccc1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]C(C[8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc(C(=O)Nc2cccnc2-n2cccn2)n1 | {
"ESOL (logS)": -4.7961812,
"LogP": 2.22302,
"Molecular Weight": 279.30300000000005,
"QED": 0.797542975852817
} | C15H13N5O | ['[14*]c1cccc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']], ['[9*]n1cccn1', '[14*]c1ncccc1[16*]', ['9', '14']]] |
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