smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1C | {
"ESOL (logS)": -6.004257800000001,
"LogP": 3.7281200000000023,
"Molecular Weight": 289.281,
"QED": 0.8751016636677903
} | C16H13F2NO2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[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*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1', ['6', '16']]] |
C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -8.221546200000006,
"LogP": 4.614800000000004,
"Molecular Weight": 490.6810000000004,
"QED": 0.33996536762209106
} | C29H46O6 | ['[15*][C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C=C)CC[C@@H]32)C1', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@@H]([15*])[C@@H](O)[C@@H]1O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@@H]([15*])[C@@H](O)[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C=C)CC[C@@H]32)C1', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@@H]([15*])[C@@H](O)[C@@H]1O', ['3', '15']]] |
COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(OC)c2)cc1 | {
"ESOL (logS)": -7.7487792,
"LogP": 2.2915,
"Molecular Weight": 422.44100000000014,
"QED": 0.47370947463699237
} | C22H22N4O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[3*]O[3*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c... |
Cc1nc2n(n1)C[C@@H]([NH2+]C[C@H](O)c1ccc(F)cc1F)CC2 | {
"ESOL (logS)": -4.6221156,
"LogP": 0.47651999999999994,
"Molecular Weight": 309.3400000000001,
"QED": 0.8629458561969842
} | C15H19F2N4O+ | ['[15*][C@H]1CCc2nc(C)nn2C1', '[5*][NH2+][5*]', '[4*]C[C@@H]([8*])O', '[16*]c1ccc(F)cc1F'] | [['[4*]C[C@@H]([8*])O', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@H]1CCc2nc(C)nn2C1', ['5', '15']], ['[4*]C[C@@H]([8*])O', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CC(C)(C)CC(=O)N1CC(c2nc3ccccc3[nH]2)C1 | {
"ESOL (logS)": -4.647143800000001,
"LogP": 2.924900000000001,
"Molecular Weight": 271.36400000000003,
"QED": 0.912632365535385
} | C16H21N3O | ['[1*]C(=O)CC(C)(C)C', '[5*]N1CC([15*])C1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N1CC([15*])C1', ['1', '5']], ['[14*]c1nc2ccccc2[nH]1', '[5*]N1CC([15*])C1', ['14', '15']]] |
Cc1cc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)on1 | {
"ESOL (logS)": -5.0247564,
"LogP": 0.97752,
"Molecular Weight": 323.374,
"QED": 0.8369875561874065
} | C14H17N3O4S | ['[14*]c1cc(C)no1', '[8*]C[8*]', '[9*]n1cc(S([12*])(=O)=O)ccc1=O', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[9*]n1cc(S([12*])(=O)=O)ccc1=O', ['5', '12']], ['[8*]C[8*]', '[9*]n1cc(S([12*])(=O)=O)ccc1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1cc(C)no1', ['8', '14']]] |
COc1cc(CO)c(-c2cc3c(cc2CO)OCO3)c(OC)c1OC | {
"ESOL (logS)": -7.164177199999999,
"LogP": 2.0927,
"Molecular Weight": 348.3510000000001,
"QED": 0.8264774762019136
} | C18H20O7 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1[16*]', '[8*]CO', '[16*]c1cc2c(cc1[16*])OCO2', '[8*]CO', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1[16*]', ['3', '16']], ['[8*]CO', '[16*]c1cc([16*])c([16*])c([16*])c1[16*]', ['8', '16']], ['[8*]CO', '[16*]c1cc2c(cc1[16*])OCO2', ['8', '... |
Cc1ccc(-c2[nH]nc3c2C(c2ccccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 | {
"ESOL (logS)": -8.053424600000003,
"LogP": 4.833120000000004,
"Molecular Weight": 409.44500000000016,
"QED": 0.5053068917464735
} | C25H19N3O3 | ['[16*]c1ccc(C)cc1', '[10*]N1C(=O)c2n[nH]c([14*])c2C1c1ccccc1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[10*]N1C(=O)c2n[nH]c([14*])c2C1c1ccccc1', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[10*]N1C(=O)c2n[nH]c([14*])c2C1c1ccccc1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
O=C(/C=C/c1ccc(F)cc1)c1ccc(-n2cccc2)cc1 | {
"ESOL (logS)": -7.317090000000002,
"LogP": 4.512500000000003,
"Molecular Weight": 291.32500000000005,
"QED": 0.5117323766576923
} | C19H14FNO | ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', '[16*]c1ccc([16*])cc1', '[9*]n1cccc1'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', ['7', '7']], ['[9*]n1cccc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCOc1ncccc1CNC(=O)NC1c2ccccc2CC1O | {
"ESOL (logS)": -6.3285948,
"LogP": 1.9377999999999997,
"Molecular Weight": 327.38400000000007,
"QED": 0.7835232808930856
} | C18H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC1c2ccccc2CC1O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1c2ccccc2CC1O', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
O=C(CSc1nnnn1C1CC1)Cc1ccccc1 | {
"ESOL (logS)": -6.7894608,
"LogP": 1.9119,
"Molecular Weight": 274.349,
"QED": 0.7530243942813527
} | C13H14N4OS | ['[4*]CC(=O)C[8*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[15*]C1CC1', '[16*]c1ccccc1'] | [['[4*]CC(=O)C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
O=C(c1ccccc1)N1CC2CCC(C1)N(S(=O)(=O)C1CC1)C2 | {
"ESOL (logS)": -5.016110200000001,
"LogP": 1.7152,
"Molecular Weight": 334.44100000000014,
"QED": 0.8455329039319921
} | C17H22N2O3S | ['[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CC2CCC(C1)N([5*])C2', '[12*]S(=O)(=O)C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CC2CCC(C1)N([5*])C2', ['1', '5']], ['[5*]N1CC2CCC(C1)N([5*])C2', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
C(=N/n1cnnc1)\c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -2.8927971999999995,
"LogP": 1.0365999999999997,
"Molecular Weight": 212.21600000000004,
"QED": 0.6448331157879086
} | C10H8N6 | ['C(=N/n1cnnc1)\\c1nc2ccccc2[nH]1'] | [] |
CS(=O)(=O)N1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 | {
"ESOL (logS)": -8.404642400000004,
"LogP": 4.025800000000003,
"Molecular Weight": 407.48200000000014,
"QED": 0.7520171084131282
} | C21H23F2NO3S | ['[12*]S(C)(=O)=O', '[5*]N1C2CCC1CC([15*])C2', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1C2CCC1CC([15*])C2', ['3', '15']], ['[5*]N1C2CCC1CC([15*])C2', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1nc(CCCOC(c2ccccc2)c2nc3ccccc3s2)c[nH]1 | {
"ESOL (logS)": -10.135583800000003,
"LogP": 5.066620000000004,
"Molecular Weight": 363.48600000000005,
"QED": 0.4666108253696508
} | C21H21N3OS | ['[14*]c1c[nH]c(C)n1', '[4*]CCC[8*]', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1nc2ccccc2s1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[4*]CCC[8*]', '[14*]c1c[nH]c(C)n1', ['8', '14']], ['[4*]C([8*])[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H]4[C@H](C[C@H]12)[C@@]4(C)C3 | {
"ESOL (logS)": -5.303076600000004,
"LogP": 4.729900000000005,
"Molecular Weight": 302.458,
"QED": 0.7600113467682432
} | C20H30O2 | ['[15*][C@@]1(C)CCC[C@@]2(C)[C@@H]3C[C@H]4[C@H]5C[C@@]3(CC[C@@H]21)C[C@@]54C', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@@]1(C)CCC[C@@]2(C)[C@@H]3C[C@H]4[C@H]5C[C@@]3(CC[C@@H]21)C[C@@]54C', ['6', '15']]] |
O=C(C1CCC1)N1CCN(S(=O)(=O)c2cccs2)CC1 | {
"ESOL (logS)": -4.6155714,
"LogP": 1.3811000000000002,
"Molecular Weight": 314.43200000000013,
"QED": 0.8467764503329643
} | C13H18N2O3S2 | ['[1*]C([6*])=O', '[15*]C1CCC1', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']]] |
COCc1cccc(CNC(=O)NCc2csc(C(C)(C)C)n2)c1 | {
"ESOL (logS)": -8.297832800000002,
"LogP": 3.586400000000003,
"Molecular Weight": 347.4840000000001,
"QED": 0.8392919900796928
} | C18H25N3O2S | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[8*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8... |
COc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)nc(NCc3ccccc3C)n2)cc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -13.657977200000005,
"LogP": 5.812740000000005,
"Molecular Weight": 561.6050000000004,
"QED": 0.24433920860008324
} | C28H34F3N5O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1C', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5... |
Cc1nn(C)c(Oc2cccnc2)c1CN1CCOC(C#N)C1 | {
"ESOL (logS)": -5.3141642000000004,
"LogP": 1.6401999999999999,
"Molecular Weight": 313.36100000000005,
"QED": 0.8538719804044461
} | C16H19N5O2 | ['[14*]c1c([16*])c(C)nn1C', '[3*]O[3*]', '[16*]c1cccnc1', '[4*]C[8*]', '[5*]N1CCOC(C#N)C1'] | [['[3*]O[3*]', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOC(C#N)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1c([16*])c(C)nn1C', ['8', '16']]] |
N#Cc1ccnc(-c2ccnc(NC(=O)C3CN(C#N)CCO3)c2)c1 | {
"ESOL (logS)": -4.320367600000001,
"LogP": 1.1356599999999997,
"Molecular Weight": 334.3390000000001,
"QED": 0.8367091505167814
} | C17H14N6O2 | ['[14*]c1cc(C#N)ccn1', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CN(C#N)CCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1CN(C#N)CCO1', ['6', '13']], ['[14*]c1cc(C#N)ccn1', '[14*]c1cc([16*])ccn1', ['14', '16']]] |
CN(Cc1ccccc1F)C(=O)c1ccc2c(c1)NC(=O)CCN2C | {
"ESOL (logS)": -5.724662200000002,
"LogP": 2.8763000000000014,
"Molecular Weight": 341.38600000000014,
"QED": 0.9339289634547516
} | C19H20FN3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1F', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CCN2C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CCN2C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1ccc(-c2nc3ccccc3c(=O)n2NC(N)=O)cc1OC | {
"ESOL (logS)": -5.454928800000001,
"LogP": 1.7028999999999999,
"Molecular Weight": 340.3390000000001,
"QED": 0.751319295364914
} | C17H16N4O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nc2ccccc2c(=O)n1NC(N)=O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1nc2ccccc2c(=O)n1NC(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC | {
"ESOL (logS)": -35.84073820000001,
"LogP": 7.209500000000009,
"Molecular Weight": 828.1860000000005,
"QED": 0.0313765927712085
} | C45H85N3O10 | ['[1*]C(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]NC'] | [['[1*]C(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O', ['3', '13']]... |
CC(=O)c1ccc(S(=O)(=O)N=c2cccc(C)[nH]2)cc1 | {
"ESOL (logS)": -4.7397844,
"LogP": 1.81532,
"Molecular Weight": 290.34399999999994,
"QED": 0.8755476886412642
} | C14H14N2O3S | ['[6*]C(C)=O', '[16*]c1ccc(S(=O)(=O)N=c2cccc(C)[nH]2)cc1'] | [['[6*]C(C)=O', '[16*]c1ccc(S(=O)(=O)N=c2cccc(C)[nH]2)cc1', ['6', '16']]] |
Cc1ccccc1SC1CCN(C(=O)c2cccc(CO)n2)CC1 | {
"ESOL (logS)": -6.659185400000001,
"LogP": 3.2792200000000014,
"Molecular Weight": 342.4640000000001,
"QED": 0.9263570792668203
} | C19H22N2O2S | ['[16*]c1ccccc1C', '[11*]S[11*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[8*]CO', '[14*]c1cccc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[5*]N1CCC([15*])CC1', ['11', '15']], ['[11*]S[11*]', '[16*]c1ccccc1C', ['11', '16']]] |
Cc1c(NCCCOc2ccc(C#N)cc2)cccc1C(N)=O | {
"ESOL (logS)": -8.3354458,
"LogP": 2.8466000000000005,
"Molecular Weight": 309.36900000000014,
"QED": 0.7697444857754543
} | C18H19N3O2 | ['[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1C', ['6', '16']]] |
CCc1nc(CN2CCN(Cc3scnc3C)CC2)no1 | {
"ESOL (logS)": -6.064296200000001,
"LogP": 1.7147199999999998,
"Molecular Weight": 307.4230000000001,
"QED": 0.838043936532675
} | C14H21N5OS | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1scnc1C'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1scnc1C', ['8', '14']]] |
O=C(/N=c1\[nH]c2ccccc2n1CCOc1ccc(Br)cc1)c1cccs1 | {
"ESOL (logS)": -8.859000600000002,
"LogP": 4.613500000000003,
"Molecular Weight": 442.338,
"QED": 0.4907816262182414
} | C20H16BrN3O2S | ['[6*]C(=O)/N=c1\\[nH]c2ccccc2n1[9*]', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1', '[14*]c1cccs1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[6*]C(=O)/N=c1\\[nH]c2ccccc2n1[9*]', '[14*]c1cccs1', ['6', '14']], ['[4*]CC[8*]', '[6*]C(=O)/N=c1\\[nH]c2ccccc2n1[9*]', ['8', '9']]] |
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1)C(C)C)C(N)=O | {
"ESOL (logS)": -20.678621199999995,
"LogP": -1.442100000000003,
"Molecular Weight": 855.9909999999996,
"QED": 0.05370445788342466
} | C41H61N9O11 | ['[4*][C@H](C(N)=O)C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '... | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], [... |
CC(/N=C(\S)Nc1ccc(C(N)=O)nc1)C(C)(C)C | {
"ESOL (logS)": -4.859525400000001,
"LogP": 2.3128,
"Molecular Weight": 280.39700000000005,
"QED": 0.45135284853878543
} | C13H20N4OS | ['[5*]N/C(S)=N/C(C)C(C)(C)C', '[14*]c1ccc([16*])cn1', '[6*]C(N)=O'] | [['[5*]N/C(S)=N/C(C)C(C)(C)C', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1ccc([16*])cn1', ['6', '14']]] |
CCc1nc(NC(=O)NCCc2cccc(C)n2)nn1C | {
"ESOL (logS)": -5.776226599999999,
"LogP": 1.44512,
"Molecular Weight": 288.355,
"QED": 0.8716715064884711
} | C14H20N6O | ['[8*]CC', '[14*]c1nc([14*])n(C)n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccc(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])n(C)n1', ['5', '14']], ['[8*]CC', '[14*]c1nc([14*])n(C)n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1cccc(C)n1', ['8', '14']]] |
COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(C#N)cn3)c1C2 | {
"ESOL (logS)": -5.484704600000001,
"LogP": 2.9317800000000007,
"Molecular Weight": 318.33600000000007,
"QED": 0.6276485560637842
} | C18H14N4O2 | ['[3*]OC', '[14*]c1[nH]nc2c1Cc1cc([16*])c([16*])cc1-2', '[3*]OC', '[14*]c1ccc(C#N)cn1'] | [['[3*]OC', '[14*]c1[nH]nc2c1Cc1cc([16*])c([16*])cc1-2', ['3', '16']], ['[3*]OC', '[14*]c1[nH]nc2c1Cc1cc([16*])c([16*])cc1-2', ['3', '16']], ['[14*]c1[nH]nc2c1Cc1cc([16*])c([16*])cc1-2', '[14*]c1ccc(C#N)cn1', ['14', '14']]] |
O=C(Cc1cccc2ccccc12)NCc1nnc2ccccn12 | {
"ESOL (logS)": -6.1585388000000005,
"LogP": 2.7414000000000014,
"Molecular Weight": 316.364,
"QED": 0.6296207985031562
} | C19H16N4O | ['[1*]C(=O)C[8*]', '[16*]c1cccc2ccccc12', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
Cc1cc(-c2nnc(CCC(=O)NCC(=O)N(C)C)o2)n(C)n1 | {
"ESOL (logS)": -5.6849662,
"LogP": -0.08447999999999967,
"Molecular Weight": 320.35300000000007,
"QED": 0.7974367831301064
} | C14H20N6O3 | ['[14*]c1cc(C)nn1C', '[14*]c1nnc([14*])o1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1cc(C)nn1C', '[14*]c1nnc([14*])o1', ['14', '14']]] |
COc1ccc([C@@H]2CC(=O)C[C@H]3c4cc(OCc5ccccc5)c(OCc5ccccc5)cc4CCN23)cc1OC | {
"ESOL (logS)": -13.837011400000005,
"LogP": 6.865200000000008,
"Molecular Weight": 549.6670000000003,
"QED": 0.22725711960630327
} | C35H35NO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[13*][C@@H]1CC(=O)C[C@H]2c3cc([16*])c([16*])cc3CCN12', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[13*][C@@H]1CC(=O)C[C@H]2c3cc([16*])c([16*])cc3CCN12', ['3', '16']], ['[3*]O[3*]', '[13*][C@@H]1CC(=O)C[C@H]2c3cc([16*])c([16*])cc3CCN12', ['3', '16']], ['[3*]OC', '[16... |
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2cc3ccccc3cc21 | {
"ESOL (logS)": -6.177384600000002,
"LogP": 4.713300000000003,
"Molecular Weight": 368.3880000000001,
"QED": 0.5028589757644163
} | C24H16O4 | ['O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2cc3ccccc3cc21'] | [] |
CCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O | {
"ESOL (logS)": -13.358367400000006,
"LogP": 5.4481000000000055,
"Molecular Weight": 356.4620000000001,
"QED": 0.3004711670154143
} | C22H28O4 | ['[1*]C(=O)CCCCCCCCCCC', '[3*]O[3*]', '[16*]c1cccc2c1C(=O)C=CC2=O'] | [['[1*]C(=O)CCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc2c1C(=O)C=CC2=O', ['3', '16']]] |
Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCCN6CCNCC6)cc5)sc34)ccc2[nH]1 | {
"ESOL (logS)": -11.639035400000004,
"LogP": 5.491420000000004,
"Molecular Weight": 496.68400000000025,
"QED": 0.21395343382086685
} | C29H32N6S | ['[16*]c1ccc2[nH]c(C)cc2c1', '[5*]N[5*]', '[14*]c1cc2nccc([16*])c2s1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCNCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCNCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(C)cc2c1', ['5', '16']], ['[5*]N[5*]', '[14*]c1cc2nccc([16*])c2s1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc2nccc([16*])c2s1',... |
C[C@@H](NC(=O)c1cccs1)C(C)(C)C | {
"ESOL (logS)": -4.267121,
"LogP": 2.9125000000000014,
"Molecular Weight": 211.32999999999996,
"QED": 0.8003702905445649
} | C11H17NOS | ['[4*][C@H](C)C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
COc1cc(NCCS(=O)(=O)N2CCCC2)ncn1 | {
"ESOL (logS)": -5.796714399999999,
"LogP": 0.32269999999999976,
"Molecular Weight": 286.35699999999997,
"QED": 0.8106278749613468
} | C11H18N4O3S | ['[3*]OC', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[4*]CCS([12*])(=O)=O', '[5*]N1CCCC1'] | [['[3*]OC', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[4*]CCS([12*])(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']]] |
CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1c(F)c(O)c([N+](=O)[O-])c(F)c1F | {
"ESOL (logS)": -13.578194200000004,
"LogP": 6.515700000000005,
"Molecular Weight": 413.4360000000001,
"QED": 0.20520272465682604
} | C21H26F3NO4 | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[4*]CC=[7*]', '[3*]O[3*]', '[16*]c1c(F)c(O)c([N+](=O)[O-])c(F)c1F'] | [['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(F)c(O)c([N+](=O)[O-])c(F)c1F', ['3', '16']], ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[4*]CC=[7*]', ['7', '7']]] |
Cc1ccccc1-c1nc2c(CN3CCC(O)(c4ccccc4)CC3)c(O)ccc2[nH]1 | {
"ESOL (logS)": -7.880167800000002,
"LogP": 4.727520000000005,
"Molecular Weight": 413.52100000000013,
"QED": 0.4523650636531482
} | C26H27N3O2 | ['[16*]c1ccccc1C', '[14*]c1nc2c([16*])c(O)ccc2[nH]1', '[4*]C[8*]', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2c([16*])c(O)ccc2[nH]1', ['8', '16']], ['[14*]c1nc2c([16*])c(O)ccc2[nH]1', '[16*]c1ccccc1C', ['14', '16']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1', ['15', '16']]] |
CC[C@@H](NC(=O)N[C@@H](CS(C)(=O)=O)c1ccccc1)[C@H]1CCCO1 | {
"ESOL (logS)": -8.1000594,
"LogP": 2.0290999999999992,
"Molecular Weight": 354.47200000000015,
"QED": 0.7845694253537456
} | C17H26N2O4S | ['[4*][C@@H]([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H]([8*])CS(C)(=O)=O', '[16*]c1ccccc1', '[13*][C@H]1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])CS(C)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])CC', '[13*][C@H]1CCCO1', ['8', '13']], ['[4*][C@H]([8*])CS(C)(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)CCNC(=O)COc1ccc(Br)cc1 | {
"ESOL (logS)": -6.859672199999999,
"LogP": 1.5072,
"Molecular Weight": 316.151,
"QED": 0.8081187845077727
} | C12H14BrNO4 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)CC[4*]', '[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*]c1ccc(Br)cc1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']]] |
N#CC1(C#N)C(C#N)(C#N)C1(C#N)C(N)=O | {
"ESOL (logS)": -0.8302791999999997,
"LogP": -0.9376000000000002,
"Molecular Weight": 210.15599999999998,
"QED": 0.5864846426760815
} | C9H2N6O | ['[15*]C1(C#N)C(C#N)(C#N)C1(C#N)C#N', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[15*]C1(C#N)C(C#N)(C#N)C1(C#N)C#N', ['6', '15']]] |
NC1C(=O)NC2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)NC1C2CC4CC(C2)CC1C4)NC3=O | {
"ESOL (logS)": -11.711365600000008,
"LogP": 6.84110000000001,
"Molecular Weight": 1332.1730000000005,
"QED": 0.08417245520021091
} | C68H60Cl2N8O17 | ['[1*]C(=O)[C@@H]1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)C2O)NC(=O)C(N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21', '[5*]N[5*]', '[15*]C1C2CC3CC(C2)CC1C3'] | [['[1*]C(=O)[C@@H]1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)C2O)NC(=O)C(N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1C2CC3CC(C2)CC1C3', ['5', '15']]] |
CC(C)C[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)N1CCOCC1)B(O)O | {
"ESOL (logS)": -7.265805000000002,
"LogP": -0.422599999999998,
"Molecular Weight": 392.2650000000002,
"QED": 0.44570086590816693
} | C18H29BN4O5 | ['[4*][C@@H](CC(C)C)B(O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1cccnc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*][C@@H](CC(C)C)B(O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1cccnc1', ['8', '16']]... |
O=c1[nH]c(=O)n(COCCO)cc1Br | {
"ESOL (logS)": -3.5186555999999998,
"LogP": -0.7344999999999999,
"Molecular Weight": 265.063,
"QED": 0.7024980924465153
} | C7H9BrN2O4 | ['[9*]n1cc(Br)c(=O)[nH]c1=O', '[3*]OC[8*]', '[4*]CCO'] | [['[3*]OC[8*]', '[4*]CCO', ['3', '4']], ['[3*]OC[8*]', '[9*]n1cc(Br)c(=O)[nH]c1=O', ['8', '9']]] |
CN1CCN(C(=O)c2cccnc2-n2cccn2)c2cc(F)ccc21 | {
"ESOL (logS)": -4.6585096,
"LogP": 2.503,
"Molecular Weight": 337.35800000000006,
"QED": 0.7209487011391502
} | C18H16FN5O | ['[5*]N1CCN(C)c2ccc(F)cc21', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)c2ccc(F)cc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[9*]n1cccn1', '[14*]c1ncccc1[16*]', ['9', '14']]] |
Cc1cc(C)cc(NS(=O)(=O)N2CCCCCC2)c1 | {
"ESOL (logS)": -5.399704,
"LogP": 2.836140000000001,
"Molecular Weight": 282.40899999999993,
"QED": 0.9264619986270131
} | C14H22N2O2S | ['[16*]c1cc(C)cc(C)c1', '[5*]NS(=O)(=O)N1CCCCCC1'] | [['[5*]NS(=O)(=O)N1CCCCCC1', '[16*]c1cc(C)cc(C)c1', ['5', '16']]] |
O=C(O)CC1CCC(c2ccc(NC(=O)CCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)cc2)CC1 | {
"ESOL (logS)": -12.736725600000002,
"LogP": 5.3982000000000046,
"Molecular Weight": 542.558,
"QED": 0.3352624622030799
} | C28H29F3N4O4 | ['[8*]CC(=O)O', '[15*]C1CCC([15*])CC1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]C(F)(F)F', '[9*]n1cc([16*])c([14*])n1', ['8', '14']], ['[8*]CC(=... |
NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2o1 | {
"ESOL (logS)": -6.7920128,
"LogP": 2.7190000000000003,
"Molecular Weight": 333.394,
"QED": 0.6995823596373814
} | C14H11N3O3S2 | ['[6*]C(N)=O', '[14*]c1sccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2o1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '14']], ['[6*]C(N)=O', '[14*]c1sccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2o1', ['11', '14']]] |
NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@](N)(CO)CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | {
"ESOL (logS)": -15.630069799999983,
"LogP": -6.04200000000002,
"Molecular Weight": 1114.2789999999995,
"QED": 0.025395290578496117
} | C47H67N15O13S2 | ['[8*]CCC(N)=O', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@]([15*])(N)CSSC[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]CO', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ... | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O... |
CC(CNc1ccccc1)NC(=O)c1cc(C(C)C)n(C)n1 | {
"ESOL (logS)": -7.4940742,
"LogP": 2.773900000000001,
"Molecular Weight": 300.406,
"QED": 0.8621795249142709
} | C17H24N4O | ['[4*]CC([4*])C', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])n(C)n1', ['8', '14']]] |
[Cl-].c1ccc(Nc2n[n+](-c3ccccc3)c(CCCCc3ccc4c(c3)OCO4)s2)cc1 | {
"ESOL (logS)": -9.803982200000004,
"LogP": 2.461500000000001,
"Molecular Weight": 466.0060000000003,
"QED": 0.3206152415769165
} | C25H24ClN3O2S | ['[Cl-]', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1n[n+](-c2ccccc2)c([14*])s1', '[8*]CCCC[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[5*]N[5*]', '[14*]c1n[n+](-c2ccccc2)c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]CCCC[8*]', '[14*]c1n[n+](-c2ccccc2)c([14*])s1', ['8', '14']], ['[8*]CCCC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
O=C(CSc1nnc(-c2ccccc2)n1C1CCCCC1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | {
"ESOL (logS)": -12.629349800000004,
"LogP": 5.376900000000004,
"Molecular Weight": 548.6940000000003,
"QED": 0.2697093399551736
} | C27H28N6O3S2 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', '[15*]C1CCCCC1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CCCCC1', ['9', '15']], ... |
C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -5.393197800000001,
"LogP": 3.127700000000001,
"Molecular Weight": 294.3140000000001,
"QED": 0.5748363109251297
} | C16H14N4O2 | ['C/C(=N\\Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2'] | [] |
CN(C(=O)CS(=O)(=O)c1ccncc1N)C1CC1 | {
"ESOL (logS)": -4.1105502,
"LogP": 0.058299999999999796,
"Molecular Weight": 269.326,
"QED": 0.833776752039172
} | C11H15N3O3S | ['[5*]N([5*])C', '[1*]C(=O)CS(=O)(=O)c1ccncc1N', '[15*]C1CC1'] | [['[1*]C(=O)CS(=O)(=O)c1ccncc1N', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CC1', ['5', '15']]] |
O=C(Cc1ccc[nH]1)NCC1CN(C2CC2)CCO1 | {
"ESOL (logS)": -5.1807722,
"LogP": 0.5365999999999995,
"Molecular Weight": 263.34099999999995,
"QED": 0.8148455911445628
} | C14H21N3O2 | ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOC([13*])C1', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']]] |
CCCCNc1nc(N)ncc1OCCCc1ccccc1 | {
"ESOL (logS)": -9.968429200000001,
"LogP": 3.2824000000000018,
"Molecular Weight": 300.40599999999995,
"QED": 0.6952320331422724
} | C17H24N4O | ['[4*]CCCC', '[5*]N[5*]', '[14*]c1nc(N)ncc1[16*]', '[3*]O[3*]', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(N)ncc1[16*]', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(N)ncc1[16*]', ['5', '14']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(C)cc(-c2c(-c3ccnc(-c4ccccc4)c3)cnn2CC#N)c1 | {
"ESOL (logS)": -8.794207200000002,
"LogP": 5.119700000000005,
"Molecular Weight": 380.4510000000001,
"QED": 0.481991250002374
} | C24H20N4O | ['[3*]OC', '[16*]c1cc([16*])cc(C)c1', '[9*]n1ncc([16*])c1[14*]', '[14*]c1cc([16*])ccn1', '[16*]c1ccccc1', '[8*]CC#N'] | [['[3*]OC', '[16*]c1cc([16*])cc(C)c1', ['3', '16']], ['[8*]CC#N', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1cc([16*])cc(C)c1', ['14', '16']], ['[14*]c1cc([16*])ccn1', '[16*]c1ccccc1', ['14', '16']], ['[9*]n1ncc([16*])c1[14*]', '[14*]c1cc([16*])ccn1', ['16', '16']]] |
CC(=O)Nc1ccc(-c2nccn2C(C)c2csc(C)n2)cc1 | {
"ESOL (logS)": -6.873948600000002,
"LogP": 3.8827200000000026,
"Molecular Weight": 326.42500000000007,
"QED": 0.7912062023188404
} | C17H18N4OS | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1[14*]', '[8*]C([8*])C', '[14*]c1csc(C)n1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C([8*])C', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C([8*])C', '[14*]c1csc(C)n1', ['8', '14']], ['[9*]n1ccnc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
C[C@@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)CCN1Cc1[nH+]ccn1C | {
"ESOL (logS)": -6.122801600000001,
"LogP": 0.15378000000000208,
"Molecular Weight": 345.471,
"QED": 0.7962458927852285
} | C18H29N6O+ | ['[5*]N1CCN([5*])[C@H](C)C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*][C@@]([8*])(C)C#N', '[15*]C1CC1', '[4*]C[8*]', '[14*]c1[nH+]ccn1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])[C@H](C)C1', ['4', '5']], ['[4*][C@@]([8*])(C)C#N', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])[C@H](C)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1[nH+]ccn1C', ['8', '14']], ['[4*][C@@]([8*])(C)C#N', '[15*]C1CC1', ['8', '15']]] |
CC(C)(C)CC(=O)N1CCC(Nc2ccc(C(N)=O)cc2)CC1 | {
"ESOL (logS)": -6.091582600000001,
"LogP": 2.624600000000001,
"Molecular Weight": 317.4330000000001,
"QED": 0.8960932869812871
} | C18H27N3O2 | ['[1*]C(=O)CC(C)(C)C', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cl.Cl.O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC1C3)C2 | {
"ESOL (logS)": -8.809740400000004,
"LogP": 4.2481000000000035,
"Molecular Weight": 460.87700000000035,
"QED": 0.7133777101933035
} | C22H32Cl3N3O | ['Cl', 'Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', '[15*]C12CC3CC(CC1C3)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C12CC3CC(CC1C3)C2', ['6', '15']]] |
COc1cc(F)ccc1-c1cccc(Cc2cn(C)c3ccc(NC(=O)C(C)(C)CO)cc23)n1 | {
"ESOL (logS)": -10.529083400000005,
"LogP": 4.935800000000005,
"Molecular Weight": 461.5370000000002,
"QED": 0.4089656418327047
} | C27H28FN3O3 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[14*]c1cccc([14*])n1', '[8*]C[8*]', '[16*]c1ccc2c(c1)c([16*])cn2C', '[5*]N[5*]', '[1*]C(=O)C(C)(C)CO'] | [['[1*]C(=O)C(C)(C)CO', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)c([16*])cn2C', ['5', '16']], ['[8*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)c([16*])cn2C', ['8', '16']], ['[14*]c1cccc([14*])n1', '[16*]c1ccc(F)cc1[16*]'... |
N[C@@H](CNC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O | {
"ESOL (logS)": -4.6897858,
"LogP": 0.12819999999999981,
"Molecular Weight": 268.229,
"QED": 0.44028801896724673
} | C10H12N4O5 | ['[4*]C[C@H](N)C(=O)O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@H](N)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']]] |
CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)NCCO)c1 | {
"ESOL (logS)": -22.307881000000005,
"LogP": 7.028500000000008,
"Molecular Weight": 477.7300000000005,
"QED": 0.1660927239867511
} | C29H51NO4 | ['[8*]C(C)(C)CCCCCC', '[16*]c1cc([16*])cc(O)c1', '[3*]O[3*]', '[1*]C(=O)CCCCCCCCCCC[4*]', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(=O)CCCCCCCCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCCCCCCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc(O)c1', ['3', '16']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)CCCCCC', '[16*]c1cc([16*])cc(O)c1', ['8', '16']]] |
COC(=O)Nc1ccc(CNC(=O)c2cnccn2)cc1 | {
"ESOL (logS)": -5.1114912,
"LogP": 1.5848999999999998,
"Molecular Weight": 286.291,
"QED": 0.8897813988880416
} | C14H14N4O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']... |
COc1ccc(OC)c(CNc2c(C)cccc2C)c1 | {
"ESOL (logS)": -7.4360582000000015,
"LogP": 3.9327400000000026,
"Molecular Weight": 271.35999999999996,
"QED": 0.8933500918675357
} | C17H21NO2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Nc1nc(OCc2ccccc2)c2[nH]c(C(F)(F)F)nc2n1 | {
"ESOL (logS)": -5.1110831999999995,
"LogP": 2.5329000000000006,
"Molecular Weight": 309.25100000000003,
"QED": 0.7757083342368098
} | C13H10F3N5O | ['[14*]c1nc2nc(N)nc([14*])c2[nH]1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2nc(N)nc([14*])c2[nH]1', ['3', '14']], ['[8*]C(F)(F)F', '[14*]c1nc2nc(N)nc([14*])c2[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C#C[C@H](O)/C=C/CCCCCCCCC/C=C\C#CCCCCCC[C@H](O)C#CC#CC#CCO | {
"ESOL (logS)": -18.313103000000005,
"LogP": 5.3112000000000075,
"Molecular Weight": 474.6850000000004,
"QED": 0.1520707968231735
} | C32H42O3 | ['[7*]=C[C@@H](O)C#C', '[7*]=CCCCCCCCCCC=[7*]', '[7*]=CC#CCCCCCC[C@H](O)C#CC#CC#CCO'] | [['[7*]=C[C@@H](O)C#C', '[7*]=CCCCCCCCCCC=[7*]', ['7', '7']], ['[7*]=CCCCCCCCCCC=[7*]', '[7*]=CC#CCCCCCC[C@H](O)C#CC#CC#CCO', ['7', '7']]] |
COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(F)(F)F)c4)[C@@H](Cc4ccccc4)C3)cc2c1 | {
"ESOL (logS)": -10.582997800000005,
"LogP": 5.291200000000005,
"Molecular Weight": 521.5390000000002,
"QED": 0.37506236181454766
} | C29H26F3N3O3 | ['[3*]OC', '[14*]c1cc2cc([16*])ccc2[nH]1', '[1*]C([6*])=O', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', ['1', '5']], ['[3*]OC', '[14*]c1cc2cc([16*])ccc2[nH]1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', ['8', '10']], ['[8*]C[8*]', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', ['8', '1... |
NS(=O)(=O)c1ccc2c(c1)CCN2Cc1csc2ccccc12 | {
"ESOL (logS)": -5.825840200000001,
"LogP": 3.1114000000000024,
"Molecular Weight": 344.461,
"QED": 0.7939113830145539
} | C17H16N2O2S2 | ['[5*]N1CCc2cc(S(N)(=O)=O)ccc21', '[4*]C[8*]', '[16*]c1csc2ccccc12'] | [['[4*]C[8*]', '[5*]N1CCc2cc(S(N)(=O)=O)ccc21', ['4', '5']], ['[4*]C[8*]', '[16*]c1csc2ccccc12', ['8', '16']]] |
O=C(Cc1ccccc1)Nc1nnc(CCCCn2ccc(NC(=O)Cc3ccccc3)c(F)c2=O)s1 | {
"ESOL (logS)": -13.268778400000004,
"LogP": 4.224200000000003,
"Molecular Weight": 519.6020000000001,
"QED": 0.28871395420594254
} | C27H26FN5O3S | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]CCCC[8*]', '[9*]n1ccc([16*])c(F)c1=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[9*]n1ccc([16*])c(F)c1=O', ['5', '16']], ['[8*]CCCC[8*]', '[9*]n1ccc([16*])c(F)c1=O', ['8', '9']], ['[8*]CCCC[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O... |
COc1cccc(C(=O)NC(CC(N)=O)C2CCOCC2)c1F | {
"ESOL (logS)": -6.672843399999999,
"LogP": 1.2346999999999995,
"Molecular Weight": 324.35200000000003,
"QED": 0.8233983804594697
} | C16H21FN2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])CC(N)=O', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[4*]C([8*])CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']], ['[4*]C([8*])CC(N)=O', '[15*]C1CCOCC1', ['8', '15']]] |
COc1ccccc1S(=O)(=O)NC(C)c1cc(C)sc1C | {
"ESOL (logS)": -7.378036200000002,
"LogP": 3.4130400000000023,
"Molecular Weight": 325.45500000000004,
"QED": 0.9162881311915747
} | C15H19NO3S2 | ['[3*]OC', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cc(C)sc1C'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[4*]C([8*])C', '[16*]c1cc(C)sc1C', ['8', '16']]] |
CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OCc3ccc4ccccc4c3)cc1-2 | {
"ESOL (logS)": -16.5317588,
"LogP": 9.747899999999998,
"Molecular Weight": 550.7390000000003,
"QED": 0.14559421107146478
} | C37H42O4 | ['[8*]C(C)(C)CCCCCC', '[16*]c1cc([16*])c2c(c1)OC(C)(C)c1ccc([16*])cc1-2', '[3*]OC', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c2c(c1)OC(C)(C)c1ccc([16*])cc1-2', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c2c(c1)OC(C)(C)c1ccc([16*])cc1-2', ['6', '16']], ['[8*]C(C)(C)CCCCCC', '[16*]c1cc([16*])c2c(c1)OC(C)(C)c1ccc([16*])cc1-2', ... |
O=C(NCC1Cc2ccccc21)c1ccc(-c2ccco2)[nH]c1=O | {
"ESOL (logS)": -6.160055600000001,
"LogP": 2.7046,
"Molecular Weight": 320.34800000000007,
"QED": 0.7759097906878576
} | C19H16N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC1Cc2ccccc21', '[14*]c1ccc([16*])c(=O)[nH]1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC1Cc2ccccc21', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', ['6', '16']], ['[14*]c1ccc([16*])c(=O)[nH]1', '[14*]c1ccco1', ['14', '14']]] |
Fc1nc(F)c(F)c(NCCC(F)(F)F)c1F | {
"ESOL (logS)": -5.378642599999999,
"LogP": 3.0023,
"Molecular Weight": 262.12799999999993,
"QED": 0.6686740560883447
} | C8H5F7N2 | ['[16*]c1c(F)c(F)nc(F)c1F', '[5*]N[5*]', '[4*]CCC(F)(F)F'] | [['[4*]CCC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(F)c(F)nc(F)c1F', ['5', '16']]] |
NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2cccnc2)cc1 | {
"ESOL (logS)": -9.446865200000001,
"LogP": 3.6678000000000024,
"Molecular Weight": 426.47600000000017,
"QED": 0.4368034504655191
} | C25H22N4O3 | ['[1*]C(=O)C([8*])CN', '[5*]N[5*]', '[16*]c1ccc2cnccc2c1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([8*])CN', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc2cnccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[1*]C(=O)C([8*])CN', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc... |
COc1ccc(CCC(=O)c2c(O)c3c(c4c2OC(c2ccc(O)cc2)C(C/C=C/c2ccc(O)cc2)C4)OC(c2ccc(O)cc2)C(C/C=C/c2ccc(O)cc2)C3)cc1 | {
"ESOL (logS)": -20.424286399999993,
"LogP": 10.83049999999999,
"Molecular Weight": 816.9470000000001,
"QED": 0.07190175669244843
} | C52H48O9 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)CC[8*]', '[13*]C1Oc2c([16*])c(O)c3c(c2CC1[15*])OC([13*])C([15*])C3', '[16*]c1ccc(O)cc1', '[7*]=CC[8*]', '[7*]=Cc1ccc(O)cc1', '[16*]c1ccc(O)cc1', '[7*]=CC[8*]', '[7*]=Cc1ccc(O)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)CC[8*]', '[13*]C1Oc2c([16*])c(O)c3c(c2CC1[15*])OC([13*])C([15*])C3', ['6', '16']], ['[7*]=CC[8*]', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[7*]=CC[8*]', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[7*]=CC[8*]', '[13*]C1Oc2c([16*])c(O)c3c(c2CC1[15*])OC([13*])C([15*])C3', ... |
CCc1noc(CCCC(=O)N2CCCCC2Cc2ccccc2)n1 | {
"ESOL (logS)": -9.127476000000001,
"LogP": 3.5785000000000027,
"Molecular Weight": 341.455,
"QED": 0.7722028917912309
} | C20H27N3O2 | ['[8*]CC', '[14*]c1noc([14*])n1', '[1*]C(=O)CCC[8*]', '[5*]N1CCCCC1[13*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[8*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C)c1cccc(OS(=O)(=O)c2cn[nH]c2)c1 | {
"ESOL (logS)": -5.027350800000001,
"LogP": 2.4749000000000008,
"Molecular Weight": 280.349,
"QED": 0.8766332693718454
} | C13H16N2O3S | ['[8*]C(C)(C)C', '[16*]c1cccc([16*])c1', '[3*]OS(=O)(=O)c1cn[nH]c1'] | [['[3*]OS(=O)(=O)c1cn[nH]c1', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C(C)(C)C', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCc1ccc(NC(=O)C(=O)NCc2ccccn2)cc1 | {
"ESOL (logS)": -5.422959199999999,
"LogP": 1.8988999999999998,
"Molecular Weight": 283.331,
"QED": 0.8418468831084129
} | C16H17N3O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)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']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccccc1[C@H](CNC(=O)Nc1ccccc1C(F)(F)F)[NH+]1CCCC1 | {
"ESOL (logS)": -8.533317800000003,
"LogP": 3.2555000000000014,
"Molecular Weight": 408.4440000000002,
"QED": 0.6874206083104644
} | C21H25F3N3O2+ | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[5*][NH+]1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[C@H]([4*])[8*]', '[5*][NH+]1CCCC1', ['4', '5']], ['[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[C@H]([4*])[8*]', '... |
Cn1c(CSc2ccc3ccccc3n2)cc(=O)n(C)c1=O | {
"ESOL (logS)": -4.8194034,
"LogP": 1.9244999999999997,
"Molecular Weight": 313.38200000000006,
"QED": 0.6933432926570854
} | C16H15N3O2S | ['[14*]c1cc(=O)n(C)c(=O)n1C', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ccc2ccccc2n1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cc(=O)n(C)c(=O)n1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1ccc2ccccc2n1', ['11', '14']]] |
Cc1cc(CNC(=O)c2ccccc2SCC(N)=O)ccc1F | {
"ESOL (logS)": -7.6750376,
"LogP": 2.64152,
"Molecular Weight": 332.4000000000001,
"QED": 0.7989163250533482
} | C17H17FN2O2S | ['[16*]c1ccc(F)c(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c(C)c1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N1CCN(c2ccccn2)CC1 | {
"ESOL (logS)": -9.061691200000004,
"LogP": 4.789500000000004,
"Molecular Weight": 446.50100000000026,
"QED": 0.4796900264739481
} | C26H24F2N4O | ['[1*]C(=O)CC[8*]', '[14*]c1[nH]c2ccc(F)cc2c1[16*]', '[16*]c1ccc(F)cc1', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1[nH]c2ccc(F)cc2c1[16*]', ['8', '16']], ['[14*]c1[nH]c2ccc(F)cc2c1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1ccc(CNc2c(F)cccc2F)cc1O | {
"ESOL (logS)": -6.187998800000001,
"LogP": 3.2911000000000024,
"Molecular Weight": 265.25899999999996,
"QED": 0.8908983252692947
} | C14H13F2NO2 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1c(F)cccc1F'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']]] |
O=C1CCCc2cc(S(=O)(=O)NCc3ccsc3)ccc2N1 | {
"ESOL (logS)": -6.0657976,
"LogP": 2.5014000000000003,
"Molecular Weight": 336.438,
"QED": 0.9006166403243916
} | C15H16N2O3S2 | ['[12*]S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CC(=O)Nc1ccc(C)n(CC(=O)NCc2ccccc2F)c1=O | {
"ESOL (logS)": -6.187842,
"LogP": 1.5706199999999997,
"Molecular Weight": 331.34700000000004,
"QED": 0.8726360120095336
} | C17H18FN3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[9*]n1c(C)ccc([16*])c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(C)ccc([16*])c1=O', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)ccc([16*])c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COC(=O)c1ccc(-c2n[nH]c3ccc(N)cc23)cc1 | {
"ESOL (logS)": -4.2183665999999995,
"LogP": 2.5987,
"Molecular Weight": 267.288,
"QED": 0.5520917048282907
} | C15H13N3O2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1n[nH]c2ccc(N)cc12'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1n[nH]c2ccc(N)cc12', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C1COc2cccc(OCc3ccc(-n4cccn4)cc3)c2N1 | {
"ESOL (logS)": -6.1490692000000005,
"LogP": 2.7822000000000005,
"Molecular Weight": 321.336,
"QED": 0.802313644407309
} | C18H15N3O3 | ['[16*]c1cccc2c1NC(=O)CO2', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2c1NC(=O)CO2', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COC(=O)CC1CN(Cc2cn(C)nc2C)CCO1 | {
"ESOL (logS)": -4.371664399999999,
"LogP": 0.4924199999999994,
"Molecular Weight": 267.329,
"QED": 0.7432553519420766
} | C13H21N3O3 | ['[3*]OC', '[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[16*]c1cn(C)nc1C'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1cn(C)nc1C', ['8', '16']]] |
CN(C)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cc1 | {
"ESOL (logS)": -7.043043200000001,
"LogP": 4.415200000000002,
"Molecular Weight": 397.656,
"QED": 0.8340963071537968
} | C16H14BrClN2O3 | ['[5*]N(C)C', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
O=S(=O)(NC(C1CC1)C1CC1)c1c(F)cccc1F | {
"ESOL (logS)": -6.6554231999999995,
"LogP": 2.4317,
"Molecular Weight": 287.33099999999996,
"QED": 0.9037935389418243
} | C13H15F2NO2S | ['[12*]S(=O)(=O)c1c(F)cccc1F', '[5*]N[5*]', '[4*]C([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(F)cccc1F', ['5', '12']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']]] |
COC(=O)c1ccc2nc(NC(=O)c3nn(C)cc3C)sc2c1 | {
"ESOL (logS)": -5.077873400000001,
"LogP": 2.3771200000000006,
"Molecular Weight": 330.3690000000001,
"QED": 0.7451972075726327
} | C15H14N4O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2s1', ['6', '16']]] |
CN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CCc2ccccc21 | {
"ESOL (logS)": -7.883080000000002,
"LogP": 3.216400000000001,
"Molecular Weight": 437.5400000000003,
"QED": 0.7519413060000162
} | C25H31N3O4 | ['[15*][C@@H]1CCc2ccccc2N(C)C1=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCc2ccccc2N(C)C1=O', ['5', '15']], ['[1*]C(=O)[C@... |
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