smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cccc2c1N=C(N)NC2.I | {
"ESOL (logS)": -2.3498685999999998,
"LogP": 1.66242,
"Molecular Weight": 289.11999999999995,
"QED": 0.713688746061684
} | C9H12IN3 | ['Cc1cccc2c1N=C(N)NC2', 'I'] | [] |
O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -6.407446600000001,
"LogP": 3.1987000000000005,
"Molecular Weight": 320.68800000000005,
"QED": 0.6636706752887279
} | C14H9ClN2O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[6*]C(=O)O', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ccc(C)c(C)c3)ccc21 | {
"ESOL (logS)": -5.380419000000001,
"LogP": 2.5788400000000005,
"Molecular Weight": 337.3790000000001,
"QED": 0.7205787095480133
} | C19H19N3O3 | ['[8*]CC', '[9*]n1c(=O)c(=O)[nH]c2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(=O)c(=O)[nH]c2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[9*]n1c(=O)c(=O)[nH]c2cc([16*])ccc21', ['8', '9']]] |
CC12CCC(=O)N1C(C(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)CS2 | {
"ESOL (logS)": -6.449903000000003,
"LogP": 2.2537000000000003,
"Molecular Weight": 423.56000000000034,
"QED": 0.8027167680522281
} | C19H25N3O4S2 | ['[13*]C1CSC2(C)CCC(=O)N12', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CSC2(C)CCC(=O)N12', ['6', '13']]] |
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O | {
"ESOL (logS)": -13.339226800000004,
"LogP": 0.8370000000000046,
"Molecular Weight": 559.6640000000002,
"QED": 0.17835512984615168
} | C28H41N5O7 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[4*][C@H](C(=O)O)C(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)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@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O... |
Cc1cc(C)n(CC2CCCCN2C(=O)c2cccn2C)n1 | {
"ESOL (logS)": -5.2545214,
"LogP": 2.533340000000001,
"Molecular Weight": 300.406,
"QED": 0.8739946942316017
} | C17H24N4O | ['[9*]n1nc(C)cc1C', '[8*]C[8*]', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cccn1C'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
COc1cccc(C2CCCN2S(=O)(=O)N2CCC(C)CC2)c1 | {
"ESOL (logS)": -6.470076600000002,
"LogP": 2.8088000000000015,
"Molecular Weight": 338.4730000000001,
"QED": 0.8481007142532129
} | C17H26N2O3S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[13*]C1CCCN1S(=O)(=O)N1CCC(C)CC1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[13*]C1CCCN1S(=O)(=O)N1CCC(C)CC1', '[16*]c1cccc([16*])c1', ['13', '16']]] |
c1ccc(NC2CCN(Cc3cnc(C4CC4)s3)C2)cc1 | {
"ESOL (logS)": -7.401893600000002,
"LogP": 3.7069000000000027,
"Molecular Weight": 299.44300000000004,
"QED": 0.912052736572903
} | C17H21N3S | ['[16*]c1ccccc1', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
O=C([C@H]1CC2CCC1C2)N1CC(c2nc(-c3ccccc3)no2)C1 | {
"ESOL (logS)": -5.753173200000002,
"LogP": 3.098600000000002,
"Molecular Weight": 323.3960000000001,
"QED": 0.8706816151699222
} | C19H21N3O2 | ['[1*]C([6*])=O', '[15*][C@H]1CC2CCC1C2', '[5*]N1CC([15*])C1', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[15*][C@H]1CC2CCC1C2', ['6', '15']], ['[14*]c1noc([14*])n1', '[5*]N1CC([15*])C1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)c1c[nH]c(C(=O)N(C)Cc2ccc(C(C)(C)C)cc2)c1 | {
"ESOL (logS)": -6.924770600000002,
"LogP": 3.7870000000000035,
"Molecular Weight": 312.41299999999995,
"QED": 0.873360627820229
} | C19H24N2O2 | ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1NC(=O)c1cc(Cl)cc(Br)c1 | {
"ESOL (logS)": -11.271487400000002,
"LogP": 4.981520000000002,
"Molecular Weight": 587.2790000000002,
"QED": 0.35954445681781666
} | C22H18BrCl2N3O5S | ['[16*]c1ccc(S(N)(=O)=O)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Br)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '... |
COc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1C | {
"ESOL (logS)": -15.213317000000004,
"LogP": 6.1170200000000055,
"Molecular Weight": 489.61200000000025,
"QED": 0.32028726094928583
} | C30H35NO5 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[4*]C([8*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1', '[8*]CCC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C([8*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C([8*])CC(C)C', '[16*... |
Cc1cc(=O)c(O)c(CN(C)C)n1CC1CCCO1 | {
"ESOL (logS)": -4.7501538,
"LogP": 1.1029199999999997,
"Molecular Weight": 266.34099999999995,
"QED": 0.8865159524161276
} | C14H22N2O3 | ['[9*]n1c(C)cc(=O)c(O)c1[14*]', '[4*]C[8*]', '[5*]N(C)C', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[8*]C[8*]', '[9*]n1c(C)cc(=O)c(O)c1[14*]', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[9*]n1c(C)cc(=O)c(O)c1[14*]', ['8', '14']]] |
CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CCCCCNC(=O)c1ccc(I)cc1)C(=O)N[C@H](CCCBr)B(O)O | {
"ESOL (logS)": -24.164340800000005,
"LogP": -1.3671999999999889,
"Molecular Weight": 954.4640000000002,
"QED": 0.0201781567646003
} | C34H54BBrIN7O11 | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(I)cc1', '[5*]N[5*]', '[4*][C@H](CCCBr)B(O)O'] | [['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['... |
CCO[C@@H](Cc1ccc(CCC(OC(=S)NCc2ccccc2)c2ccccc2)cc1)C(=O)O | {
"ESOL (logS)": -14.740201200000001,
"LogP": 5.484000000000004,
"Molecular Weight": 477.62600000000015,
"QED": 0.33664294225530456
} | C28H31NO4S | ['[4*]CC', '[3*]O[3*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', '[4*]C([8*])CC[8*]', '[3*]OC(=S)N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*][C@@H](C[8*])C(=O)O', ['3', '4']], ['[3*]OC(=S)N[5*]', '[4*]C([8*])CC[8*]', ['3', '4']], ['[4*]C[8*]', '[3*]OC(=S)N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['... |
Cc1ccc(C2=NN=C/C2=N\Nc2cc(Cl)cc(Cl)c2)cc1 | {
"ESOL (logS)": -6.655281800000002,
"LogP": 4.558420000000003,
"Molecular Weight": 331.206,
"QED": 0.8237873069325372
} | C16H12Cl2N4 | ['Cc1ccc(C2=NN=C/C2=N\\Nc2cc(Cl)cc(Cl)c2)cc1'] | [] |
C=C(CN)c1ccc(Br)cc1 | {
"ESOL (logS)": -4.028188,
"LogP": 2.4210000000000003,
"Molecular Weight": 212.08999999999997,
"QED": 0.7998183880995438
} | C9H10BrN | ['C=C(CN)c1ccc(Br)cc1'] | [] |
COC(=O)c1cccc(Cn2ccnc2C2CC2)c1 | {
"ESOL (logS)": -5.760193,
"LogP": 2.5954000000000006,
"Molecular Weight": 256.30499999999995,
"QED": 0.789701389478207
} | C15H16N2O2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1ccnc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CC(=O)N1CCC(C(=O)Nc2cc(C(C)C)c(O)cc2C)C1 | {
"ESOL (logS)": -5.274697600000001,
"LogP": 2.6309200000000015,
"Molecular Weight": 304.3900000000001,
"QED": 0.8434295227932832
} | C17H24N2O3 | ['[1*]C(C)=O', '[5*]N1CCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])c(O)cc1C', '[8*]C(C)C'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(O)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['6', '15']], ['[8*]C(C)C', '[16*]c1cc([16*])c(O)cc1C', ['8', '16']]] |
Cc1cc(NC(=O)c2ccco2)sc1C(=O)Nc1nnc[nH]1 | {
"ESOL (logS)": -5.6049446,
"LogP": 2.2722199999999995,
"Molecular Weight": 317.33000000000004,
"QED": 0.6829237077260351
} | C13H11N5O3S | ['[14*]c1cc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nnc[nH]1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)c([14*])s1', ['6', '14']]] |
COc1ccc2c(c1)c(C=C1C(=O)NC(=S)NC1=O)cn2C(=O)c1ccc2ccccc2c1 | {
"ESOL (logS)": -6.501786000000003,
"LogP": 3.4059000000000017,
"Molecular Weight": 455.49500000000023,
"QED": 0.2808195903481182
} | C25H17N3O4S | ['[3*]OC', '[6*]C(=O)n1cc(C=[7*])c2cc([16*])ccc21', '[7*]=C1C(=O)NC(=S)NC1=O', '[16*]c1ccc2ccccc2c1'] | [['[3*]OC', '[6*]C(=O)n1cc(C=[7*])c2cc([16*])ccc21', ['3', '16']], ['[6*]C(=O)n1cc(C=[7*])c2cc([16*])ccc21', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[6*]C(=O)n1cc(C=[7*])c2cc([16*])ccc21', '[7*]=C1C(=O)NC(=S)NC1=O', ['7', '7']]] |
NC(=O)c1csc(C(=O)NCc2ccccc2OC(F)F)c1 | {
"ESOL (logS)": -7.4056008,
"LogP": 2.378400000000001,
"Molecular Weight": 326.324,
"QED": 0.8549476390017513
} | C14H12F2N2O3S | ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C1CC(C(=O)Nc2ccc(Cl)cc2Cl)C2(CCCCC2)O1 | {
"ESOL (logS)": -5.822453400000002,
"LogP": 4.197900000000003,
"Molecular Weight": 342.22200000000026,
"QED": 0.8198729326081541
} | C16H17Cl2NO3 | ['[15*]C1CC(=O)OC12CCCCC2', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC(=O)OC12CCCCC2', ['6', '15']]] |
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1 | {
"ESOL (logS)": -7.0525064,
"LogP": 2.844100000000001,
"Molecular Weight": 341.407,
"QED": 0.6589409258044954
} | C20H23NO4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1[15*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[1*]C(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CC[C@@H](C#N)OC(=O)[C@@H](C)NC(=O)C1CCC1 | {
"ESOL (logS)": -5.4034248,
"LogP": 1.1365799999999997,
"Molecular Weight": 238.28699999999995,
"QED": 0.7282059272621645
} | C12H18N2O3 | ['[4*][C@H](C#N)CC', '[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C(=O)[C@H]([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*][C@H](C#N)CC', ['3', '4']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']]] |
O=[N+]([O-])c1ccc(-n2cccc2C=NNc2ncnc3sc4c(c23)CCCC4)cc1 | {
"ESOL (logS)": -8.511038400000004,
"LogP": 4.715000000000003,
"Molecular Weight": 418.4820000000003,
"QED": 0.2873487749546032
} | C21H18N6O2S | ['[16*]c1ccc([N+](=O)[O-])cc1', '[9*]n1cccc1C=NNc1ncnc2sc3c(c12)CCCC3'] | [['[9*]n1cccc1C=NNc1ncnc2sc3c(c12)CCCC3', '[16*]c1ccc([N+](=O)[O-])cc1', ['9', '16']]] |
Cc1cc(CN2CCOCC23CCC3)ccc1Oc1cccnc1 | {
"ESOL (logS)": -7.027877400000001,
"LogP": 3.9372200000000035,
"Molecular Weight": 324.424,
"QED": 0.8531175196526796
} | C20H24N2O2 | ['[16*]c1ccc([16*])c(C)c1', '[4*]C[8*]', '[5*]N1CCOCC12CCC2', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC12CCC2', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']]] |
Cc1nnc2sc(-c3ccc(N)cc3)nn2c1=O | {
"ESOL (logS)": -2.3549034,
"LogP": 1.1036199999999998,
"Molecular Weight": 259.29400000000004,
"QED": 0.6613037289556759
} | C11H9N5OS | ['[14*]c1nn2c(=O)c(C)nnc2s1', '[16*]c1ccc(N)cc1'] | [['[14*]c1nn2c(=O)c(C)nnc2s1', '[16*]c1ccc(N)cc1', ['14', '16']]] |
C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | {
"ESOL (logS)": -9.428050200000003,
"LogP": -0.24049999999999466,
"Molecular Weight": 364.446,
"QED": 0.34232497699683556
} | C18H28N4O4 | ['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1ccc(CNc2ccc3c(c2)OCC(=O)N3C)cc1 | {
"ESOL (logS)": -5.9648974,
"LogP": 2.4405,
"Molecular Weight": 326.35200000000003,
"QED": 0.8742152554597796
} | C18H18N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCC(=O)N2C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCC(=O)N2C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Nc1nn2c(-c3cccs3)nnc2s1)c1ccco1 | {
"ESOL (logS)": -5.172149000000001,
"LogP": 2.7596000000000007,
"Molecular Weight": 317.3550000000001,
"QED": 0.6277427900668472
} | C12H7N5O2S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nn2c([14*])nnc2s1', '[14*]c1cccs1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nn2c([14*])nnc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[14*]c1cccs1', ['14', '14']]] |
Cc1ccc(CC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)cn1 | {
"ESOL (logS)": -5.882445800000001,
"LogP": 2.2831400000000004,
"Molecular Weight": 318.3980000000001,
"QED": 0.9381053171112478
} | C16H18N2O3S | ['[16*]c1ccc(C)nc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
COc1ccc(C)cc1NC(=O)C1CN(C(=O)c2cc(C)on2)C1 | {
"ESOL (logS)": -5.712773400000001,
"LogP": 2.01074,
"Molecular Weight": 329.35600000000005,
"QED": 0.9273346671312855
} | C17H19N3O4 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']]] |
Cc1cc([C@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1 | {
"ESOL (logS)": -6.073921600000002,
"LogP": 3.5993200000000023,
"Molecular Weight": 454.2500000000001,
"QED": 0.5940522118894452
} | C18H15BrF3N5O | ['[14*]c1cc(C)nc2ncnn12', '[5*]N1C[C@H]([15*])CC(F)(F)C1', '[1*]C([6*])=O', '[16*]c1ccc(F)c(Br)c1'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]([15*])CC(F)(F)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(Br)c1', ['6', '16']], ['[14*]c1cc(C)nc2ncnn12', '[5*]N1C[C@H]([15*])CC(F)(F)C1', ['14', '15']]] |
Cc1noc(CN(C)Cc2nc(-c3cccc(Cl)c3)oc2C)n1 | {
"ESOL (logS)": -7.4922134000000025,
"LogP": 3.6268400000000023,
"Molecular Weight": 332.7910000000001,
"QED": 0.7103757495921511
} | C16H17ClN4O2 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc([14*])c(C)o1', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
O=c1nc(NO)ccn1[C@@H]1CC[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 | {
"ESOL (logS)": -8.2495124,
"LogP": 0.06530000000000002,
"Molecular Weight": 467.15700000000004,
"QED": 0.20802105816970867
} | C9H16N3O13P3 | ['[9*]n1ccc(NO)nc1=O', '[13*][C@@H]1CC[C@H]([13*])O1', '[4*]C[8*]', '[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O'] | [['[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1CC[C@H]([13*])O1', ['8', '13']], ['[9*]n1ccc(NO)nc1=O', '[13*][C@@H]1CC[C@H]([13*])O1', ['9', '13']]] |
CCCCCC(C)Nc1c(C#N)c(=O)n(C)c(=O)n1C | {
"ESOL (logS)": -6.3857266,
"LogP": 1.33638,
"Molecular Weight": 278.356,
"QED": 0.7962076121919154
} | C14H22N4O2 | ['[4*]C(C)CCCCC', '[5*]N[5*]', '[14*]c1c(C#N)c(=O)n(C)c(=O)n1C'] | [['[4*]C(C)CCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1c(C#N)c(=O)n(C)c(=O)n1C', ['5', '14']]] |
O=C1NC(=O)C2(CCc3ccccc32)N1 | {
"ESOL (logS)": -1.2502456,
"LogP": 0.6675,
"Molecular Weight": 202.21300000000002,
"QED": 0.6072788105990716
} | C11H10N2O2 | ['O=C1NC(=O)C2(CCc3ccccc32)N1'] | [] |
CCSc1ccccc1C(=O)N1CC[C@@H](c2ccc(OC)cc2)C1 | {
"ESOL (logS)": -8.254398200000002,
"LogP": 4.436900000000004,
"Molecular Weight": 341.47600000000006,
"QED": 0.7532576194481484
} | C20H23NO2S | ['[4*]CC', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CC[C@@H]([15*])C1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@H]([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[5*]N1CC[C@@H]([15*])C1', '[16*]c1ccc([16*])cc1', ['15', '16']]... |
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3C[C@H](C(F)(F)F)C[C@@H]32)cc1 | {
"ESOL (logS)": -5.511351200000001,
"LogP": 4.903600000000002,
"Molecular Weight": 350.336,
"QED": 0.7687560774228287
} | C19H17F3O3 | ['[16*]c1ccc(O)cc1', '[13*][C@@H]1Oc2ccc(O)cc2[C@@H]2C[C@H]([15*])C[C@H]12', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[13*][C@@H]1Oc2ccc(O)cc2[C@@H]2C[C@H]([15*])C[C@H]12', ['8', '15']], ['[13*][C@@H]1Oc2ccc(O)cc2[C@@H]2C[C@H]([15*])C[C@H]12', '[16*]c1ccc(O)cc1', ['13', '16']]] |
COc1ccc(OCCSc2nc(N)cc(O)n2)cc1 | {
"ESOL (logS)": -6.729540599999999,
"LogP": 1.9440999999999997,
"Molecular Weight": 293.348,
"QED": 0.477585490069057
} | C13H15N3O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1nc(N)cc(O)n1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(N)cc(O)n1', ['11', '14']]] |
N#Cc1ccc(NC(=O)NCCNC(=O)c2ccccc2Cl)cc1 | {
"ESOL (logS)": -7.010076600000001,
"LogP": 2.763180000000001,
"Molecular Weight": 342.78600000000006,
"QED": 0.7291075256703532
} | C17H15ClN4O2 | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
Cc1ccc(NC(=O)NCC(=O)Nc2c(C)cccc2C)cc1F | {
"ESOL (logS)": -6.724155800000001,
"LogP": 3.511160000000002,
"Molecular Weight": 329.37500000000006,
"QED": 0.803151395673498
} | C18H20FN3O2 | ['[16*]c1ccc(C)c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']]] |
Nc1cc(NC(=O)CCn2cc(Cl)cn2)ccc1F | {
"ESOL (logS)": -5.5973352,
"LogP": 2.2866,
"Molecular Weight": 282.706,
"QED": 0.8451698030549217
} | C12H12ClFN4O | ['[16*]c1ccc(F)c(N)c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cc(Cl)cn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(N)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cc(Cl)cn1', ['8', '9']]] |
CCCCc1cc2c(=O)c(Br)c[nH]c2cc1OCCOc1ccccc1 | {
"ESOL (logS)": -11.284483000000002,
"LogP": 5.091000000000004,
"Molecular Weight": 416.31500000000017,
"QED": 0.5206977284376746
} | C21H22BrNO3 | ['[8*]CCCC', '[16*]c1cc2[nH]cc(Br)c(=O)c2cc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2[nH]cc(Br)c(=O)c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]CCCC', '[16*]c1cc2[nH]cc(Br)c(=O)c2cc1[16*]', ['8', '16']]] |
COc1ccc2[nH]cc(CCNc3ccnc(-c4ccc5c(c4)OCO5)n3)c2c1 | {
"ESOL (logS)": -8.690831400000002,
"LogP": 4.016800000000003,
"Molecular Weight": 388.42700000000013,
"QED": 0.5193043790393387
} | C22H20N4O3 | ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
O=C(CC[C@@H]1CCCN(C(=O)c2cnc3ccccn3c2=O)C1)NCc1ccccc1F | {
"ESOL (logS)": -8.3431314,
"LogP": 2.782400000000001,
"Molecular Weight": 436.4870000000002,
"QED": 0.6441644886985761
} | C24H25FN4O3 | ['[1*]C(=O)CC[8*]', '[5*]N1CCC[C@@H]([15*])C1', '[1*]C([6*])=O', '[16*]c1cnc2ccccn2c1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2ccccn2c1=O', ['6', '16']], ['[1*]C(=O)CC[8*]', '[5*]N1CCC[C@@H]([15*])C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CSCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O | {
"ESOL (logS)": -7.417590600000004,
"LogP": -1.4425999999999966,
"Molecular Weight": 475.5530000000002,
"QED": 0.3297132359721494
} | C16H25N7O6S2 | ['[11*]SC', '[1*]C(=O)[C@@H](N)CC[4*]', '[3*]OS(=O)(=O)N[5*]', '[4*]C[8*]', '[13*][C@H]1OC[C@@H]([15*])C[C@@H]1O', '[9*]n1cnc2c(N)ncnc21'] | [['[1*]C(=O)[C@@H](N)CC[4*]', '[3*]OS(=O)(=O)N[5*]', ['1', '5']], ['[3*]OS(=O)(=O)N[5*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@@H](N)CC[4*]', '[11*]SC', ['4', '11']], ['[4*]C[8*]', '[13*][C@H]1OC[C@@H]([15*])C[C@@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)ncnc21', '[13*][C@H]1OC[C@@H]([15*])C[C@@H]1O', ['9', '15']]] |
COC(C)c1noc(-c2nc3nc(C)cc(C)n3n2)n1 | {
"ESOL (logS)": -4.176641,
"LogP": 1.49854,
"Molecular Weight": 274.284,
"QED": 0.7141720310503302
} | C12H14N6O2 | ['[3*]OC', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[14*]c1nc2nc(C)cc(C)n2n1'] | [['[3*]OC', '[4*]C([8*])C', ['3', '4']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1nc2nc(C)cc(C)n2n1', ['14', '14']]] |
Nc1nc2c(ncn2COCCOC(=O)c2ccccc2)c(=O)[nH]1 | {
"ESOL (logS)": -5.997486199999999,
"LogP": 0.5328999999999995,
"Molecular Weight": 329.316,
"QED": 0.49895806179581437
} | C15H15N5O4 | ['[9*]n1cnc2c(=O)[nH]c(N)nc21', '[3*]OC[8*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC[8*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[3*]OC[8*]', '[9*]n1cnc2c(=O)[nH]c(N)nc21', ['8', '9']]] |
NC(N)=NCCC[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1 | {
"ESOL (logS)": -10.865413200000003,
"LogP": 0.8153000000000026,
"Molecular Weight": 499.6410000000002,
"QED": 0.15337632240699486
} | C24H33N7O3S | ['[4*][C@H](CCCN=C(N)N)C([6*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC[C@H]1[13*]', '[1*]C(=O)[C@H](N)C[8*]', '[16*]c1ccccc1', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](N)C[8*]', '[5*]N1CCCC[C@H]1[13*]', ['1', '5']], ['[4*][C@H](CCCN=C(N)N)C([6*])=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC[C@H]1[13*]', ['6', '13']], ['[4*][C@H](CCCN=C(N)N)C([6*])=O', '[14*]c1nccs1', ['6', '14']], ['[1*]C(=O)[C@H](N)C[8*]', ... |
O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21 | {
"ESOL (logS)": -13.099438400000004,
"LogP": 4.274700000000004,
"Molecular Weight": 574.5770000000003,
"QED": 0.3360014047144351
} | C28H25F3N2O6S | ['[8*]CN1C(=O)C(=O)c2cc(S([12*])(=O)=O)ccc21', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCF', '[5*]N1CCC[C@H]1[13*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1F'] | [['[3*]O[3*]', '[4*]CCF', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[5*]N1CCC[C@H]1[13*]', '[8*]CN1C(=O)C(=O)c2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['8', '13']], ['[... |
COc1ccc(C[NH+]2CCC[C@@H]2CO)c(Cl)c1OC | {
"ESOL (logS)": -5.5530137999999996,
"LogP": 0.8967999999999996,
"Molecular Weight": 286.779,
"QED": 0.8451178427945303
} | C14H21ClNO3+ | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1[16*]', '[4*]C[8*]', '[5*][NH+]1CCC[C@@H]1[13*]', '[8*]CO', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*][NH+]1CCC[C@@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*][NH+]1CCC[C@@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1[16*]', ['8', '16']]] |
O=C(CCn1cnnn1)N1CCOC(Cc2cccc(F)c2)C1 | {
"ESOL (logS)": -5.5475200000000005,
"LogP": 0.6724000000000003,
"Molecular Weight": 319.34000000000003,
"QED": 0.8098590805059062
} | C15H18FN5O2 | ['[1*]C(=O)CC[8*]', '[9*]n1cnnn1', '[5*]N1CCOC([13*])C1', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cnnn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1 | {
"ESOL (logS)": -10.071750000000003,
"LogP": 4.665100000000004,
"Molecular Weight": 534.6350000000002,
"QED": 0.3592361300870686
} | C23H20F2N4O3S3 | ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccs1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[14*]c1nc2c(F)cc(F)cc2s1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1nc2c(F)cc(F)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]... |
Cc1ccc2c(C(=O)N3CCC(C(N)=O)CC3)nccc2c1N | {
"ESOL (logS)": -3.7823521999999996,
"LogP": 1.4629199999999996,
"Molecular Weight": 312.37300000000005,
"QED": 0.8194487716203002
} | C17H20N4O2 | ['[14*]c1nccc2c(N)c(C)ccc12', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nccc2c(N)c(C)ccc12', ['6', '14']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CN(CCCc1ccccc1)Cc1ccc2c(c1)CCCCC2.Cl | {
"ESOL (logS)": -9.774837400000003,
"LogP": 5.441900000000007,
"Molecular Weight": 343.94200000000006,
"QED": 0.6309096482100185
} | C22H30ClN | ['[5*]N([5*])C', '[4*]CCC[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccc2c(c1)CCCCC2', 'Cl'] | [['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CCCCC2', ['8', '16']]] |
O=C(Nc1ccc2c(c1)OCCO2)Nc1cc(NC(=O)c2ccccc2)ccc1N1CCCC1 | {
"ESOL (logS)": -8.976020600000002,
"LogP": 4.9543000000000035,
"Molecular Weight": 458.51800000000026,
"QED": 0.5029880984065729
} | C26H26N4O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCCC1', ... |
Cl.N=c1c2ccccc2nc(-c2ccccc2)n1-c1ccc2[nH]ccc2c1 | {
"ESOL (logS)": -6.499019900000002,
"LogP": 5.075070000000004,
"Molecular Weight": 372.8590000000001,
"QED": 0.4459847895246632
} | C22H17ClN4 | ['Cl', '[9*]n1c([14*])nc2ccccc2c1=N', '[16*]c1ccccc1', '[16*]c1ccc2[nH]ccc2c1'] | [['[9*]n1c([14*])nc2ccccc2c1=N', '[16*]c1ccc2[nH]ccc2c1', ['9', '16']], ['[9*]n1c([14*])nc2ccccc2c1=N', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NCCCn1ncc2c(Cl)cccc21)c1cccs1 | {
"ESOL (logS)": -7.442784400000002,
"LogP": 3.5713000000000026,
"Molecular Weight": 319.817,
"QED": 0.730739953685364
} | C15H14ClN3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ncc2c(Cl)cccc21', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1ncc2c(Cl)cccc21', ['8', '9']]] |
CC(=O)N1CCC(CNS(=O)(=O)c2cc(F)c(C)cc2F)CC1 | {
"ESOL (logS)": -5.823986400000001,
"LogP": 1.81002,
"Molecular Weight": 346.3990000000001,
"QED": 0.9041589496037429
} | C15H20F2N2O3S | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)c(C)cc1F'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)c(C)cc1F', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Cc1cc2ccccc2nc1-c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 | {
"ESOL (logS)": -16.212076600000003,
"LogP": 8.201220000000005,
"Molecular Weight": 656.34,
"QED": 0.20691383514143047
} | C22H13F17N4 | ['[14*]c1nc2ccccc2cc1C', '[9*]n1cc([14*])nn1', '[8*]CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F'] | [['[8*]CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F', '[9*]n1cc([14*])nn1', ['8', '9']], ['[14*]c1nc2ccccc2cc1C', '[9*]n1cc([14*])nn1', ['14', '14']]] |
CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)n1 | {
"ESOL (logS)": -10.168659800000004,
"LogP": 4.194900000000003,
"Molecular Weight": 468.04400000000027,
"QED": 0.4482080460809519
} | C21H26ClN3O3S2 | ['[4*]CC', '[11*]S[11*]', '[14*]c1ncc(Cl)c([14*])n1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C', '[15*][C@@H]1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[15*][C@@H]1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncc(Cl)c([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(... |
O=C(Nc1ccnn1Cc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 | {
"ESOL (logS)": -9.424553200000002,
"LogP": 4.124000000000003,
"Molecular Weight": 474.5860000000003,
"QED": 0.45556833482201725
} | C26H26N4O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C[8*]', '[16*]c1cccc2ccccc12', '[5*]N1CCC[C@@H]([15*])C1', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC[C@@H]([15*])C1', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['6', '15']], ['[8*]C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
CCCC(=O)N1CSC[C@H]1C(=O)NC[C@H](C)N(C)c1ccccc1 | {
"ESOL (logS)": -8.324233,
"LogP": 2.3291000000000004,
"Molecular Weight": 349.50000000000006,
"QED": 0.8208182048824587
} | C18H27N3O2S | ['[1*]C(=O)CCC', '[5*]N1CSC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@@H]([4*])C', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC', '[5*]N1CSC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CSC[C@H]1[13*]', ['6', '13']]] |
C=C(CCC(=O)NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1C(=O)OC | {
"ESOL (logS)": -9.066632400000003,
"LogP": -0.7414999999999976,
"Molecular Weight": 561.5770000000002,
"QED": 0.1931580425917393
} | C23H27N7O8S | ['[1*]C(=O)CCC(=C)c1ccccc1[16*]', '[5*]NS(=O)(=O)N[5*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c(N)ncnc21', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC(=C)c1ccccc1[16*]', '[5*]NS(=O)(=O)N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]NS(=O)(=O)N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[1*]C(=O)CCC(=C)c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)ncnc... |
CCCN1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1 | {
"ESOL (logS)": -7.088105,
"LogP": 1.8015999999999999,
"Molecular Weight": 312.43500000000006,
"QED": 0.803587663141737
} | C15H24N2O3S | ['[4*]CCC', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
COC(=O)c1ccc(NC(=O)CNc2ccccc2)cc1 | {
"ESOL (logS)": -6.496747000000001,
"LogP": 2.5238000000000005,
"Molecular Weight": 284.315,
"QED": 0.827901782062065
} | C16H16N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cn1ccnc1C(NC(=O)N1CCOCC1)c1ccccc1F | {
"ESOL (logS)": -4.7687344,
"LogP": 1.6903999999999997,
"Molecular Weight": 318.352,
"QED": 0.9367572764616968
} | C16H19FN4O2 | ['[14*]c1nccn1C', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1csc(C(C#N)C(=O)Cc2coc(-c3ccc(F)cc3)n2)n1 | {
"ESOL (logS)": -7.569173400000002,
"LogP": 3.6646000000000027,
"Molecular Weight": 341.367,
"QED": 0.7072785124013687
} | C17H12FN3O2S | ['[14*]c1nc(C)cs1', '[8*]CC(=O)C([8*])C#N', '[14*]c1coc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[8*]CC(=O)C([8*])C#N', '[14*]c1nc(C)cs1', ['8', '14']], ['[8*]CC(=O)C([8*])C#N', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccccc4C(N)=O)cc3)SC2=S)cc1 | {
"ESOL (logS)": -15.514128800000005,
"LogP": 6.094300000000006,
"Molecular Weight": 561.7290000000003,
"QED": 0.16261477965795187
} | C30H31N3O4S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', [... |
COc1ccc(F)cc1CN1CC[NH2+]C[C@@H]1C#N | {
"ESOL (logS)": -3.4142937999999994,
"LogP": 0.10548000000000057,
"Molecular Weight": 250.29699999999994,
"QED": 0.8278845110834768
} | C13H17FN3O+ | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[4*]C[8*]', '[5*]N1CC[NH2+]C[C@@H]1C#N'] | [['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC[NH2+]C[C@@H]1C#N', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1[16*]', ['8', '16']]] |
Nc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1 | {
"ESOL (logS)": -4.363690000000001,
"LogP": -0.8833999999999995,
"Molecular Weight": 350.36000000000007,
"QED": 0.2661664380371072
} | C13H14N6O4S | ['Nc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1'] | [] |
Cc1cc(C)cc(NC(=O)NCC(C)(C)[C@@H](O)c2ccccc2)c1 | {
"ESOL (logS)": -7.870314200000001,
"LogP": 4.184740000000002,
"Molecular Weight": 326.44,
"QED": 0.7714952407087733
} | C20H26N2O2 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(C)(C)[C@H]([8*])O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)(C)[C@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[4*]CC(C)(C)[C@H]([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1 | {
"ESOL (logS)": -10.7534022,
"LogP": 1.9806199999999996,
"Molecular Weight": 482.5180000000002,
"QED": 0.3201346845388325
} | C23H22N4O6S | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2nc(C)[nH]c(=O)c2c1', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](CCC(=O)O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[4*]C[8*]', '... |
CCCC(CC)Oc1c(OC)cc(NC(C)CCCN)c2ncc(C)cc12 | {
"ESOL (logS)": -13.014584800000005,
"LogP": 5.048620000000004,
"Molecular Weight": 373.54100000000017,
"QED": 0.5767524107570149
} | C22H35N3O2 | ['[4*]C(CC)CCC', '[3*]O[3*]', '[16*]c1cc([16*])c2ncc(C)cc2c1[16*]', '[3*]OC', '[5*]N[5*]', '[4*]C(C)CCCN'] | [['[3*]O[3*]', '[4*]C(CC)CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c2ncc(C)cc2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2ncc(C)cc2c1[16*]', ['3', '16']], ['[4*]C(C)CCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ncc(C)cc2c1[16*]', ['5', '16']]] |
Nc1nc(N2CCOCC2)ncc1C(=O)Nc1ncccn1 | {
"ESOL (logS)": -3.228872999999999,
"LogP": -0.06230000000000041,
"Molecular Weight": 301.31,
"QED": 0.8087173696491722
} | C13H15N7O2 | ['[14*]c1ncc([16*])c(N)n1', '[5*]N1CCOCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1ncc([16*])c(N)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']]] |
C#CCN(Cc1cc2c(=O)n(CC(=O)OC)c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1 | {
"ESOL (logS)": -13.837667000000003,
"LogP": 4.173600000000003,
"Molecular Weight": 627.1450000000002,
"QED": 0.19517452027942528
} | C34H35ClN6O4 | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[9*]n1c([14*])nc2cc(Cl)c([16*])cc2c1=O', '[1*]C(=O)C[8*]', '[3*]OC', '[4*]C[8*]', '[5*]N1CCCCC1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], [... |
COc1ccccc1C(Cc1ccccc1)N(CCCl)CCCl.Cl | {
"ESOL (logS)": -12.042001200000003,
"LogP": 5.180400000000005,
"Molecular Weight": 388.766,
"QED": 0.5487172625019332
} | C19H24Cl3NO | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C[8*]', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]CCCl', '[4*]CCCl', 'Cl'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)=CCC1=C(O)C(C(=O)c2c(-c3cc(CC=C(C)C)c(O)cc3O)oc3c4c(c(O)cc23)OC(C)(C)C=C4)=C[C@@H]2c3c(c4cc(CC=C(C)C)c(O)cc4oc3=O)O[C@H]12 | {
"ESOL (logS)": -17.53016559999999,
"LogP": 11.066099999999981,
"Molecular Weight": 824.9230000000001,
"QED": 0.054209793509243376
} | C50H48O11 | ['[7*]=C(C)C', '[6*]C(=O)C1=C[C@@H]2c3c(c4cc([16*])c(O)cc4oc3=O)O[C@@H]2C(CC=[7*])=C1O', '[14*]c1oc2c3c(c(O)cc2c1[16*])OC(C)(C)C=C3', '[16*]c1cc([16*])c(O)cc1O', '[7*]=CC[8*]', '[7*]=C(C)C', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[6*]C(=O)C1=C[C@@H]2c3c(c4cc([16*])c(O)cc4oc3=O)O[C@@H]2C(CC=[7*])=C1O', '[14*]c1oc2c3c(c(O)cc2c1[16*])OC(C)(C)C=C3', ['6', '16']], ['[7*]=C(C)C', '[6*]C(=O)C1=C[C@@H]2c3c(c4cc([16*])c(O)cc4oc3=O)O[C@@H]2C(CC=[7*])=C1O', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']... |
O=C1CCN(S(=O)(=O)c2ccc3[nH]cnc3c2)CC1 | {
"ESOL (logS)": -3.299185200000001,
"LogP": 0.9165000000000003,
"Molecular Weight": 279.3210000000001,
"QED": 0.8855965295160823
} | C12H13N3O3S | ['[5*]N1CCC(=O)CC1', '[12*]S(=O)(=O)c1ccc2[nH]cnc2c1'] | [['[5*]N1CCC(=O)CC1', '[12*]S(=O)(=O)c1ccc2[nH]cnc2c1', ['5', '12']]] |
Cc1cc(C(=O)NCC(C)c2nc(-c3ccccc3)no2)on1 | {
"ESOL (logS)": -6.631347400000001,
"LogP": 2.5665200000000006,
"Molecular Weight": 312.32900000000006,
"QED": 0.7778229323074152
} | C16H16N4O3 | ['[14*]c1cc(C)no1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])C', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']], ['[4*]CC([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCOC(=O)CNc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -5.757391200000001,
"LogP": 2.6804000000000006,
"Molecular Weight": 247.21599999999998,
"QED": 0.8311493386701437
} | C11H12F3NO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(=O)NCC1CCN(c2cnn(C)c(=O)c2Cl)CC1 | {
"ESOL (logS)": -4.0117048,
"LogP": 0.7861999999999996,
"Molecular Weight": 298.7740000000001,
"QED": 0.8956222034466472
} | C13H19ClN4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1cnn(C)c(=O)c1Cl'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1cnn(C)c(=O)c1Cl', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CC(C#N)NC(=O)Cc1cccc(Br)c1 | {
"ESOL (logS)": -4.790705599999999,
"LogP": 2.01988,
"Molecular Weight": 267.126,
"QED": 0.9103882181475
} | C11H11BrN2O | ['[4*]C(C)C#N', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
CCOCCCN1CCc2ccc(Cl)cc2C1 | {
"ESOL (logS)": -6.949953600000001,
"LogP": 3.1247000000000016,
"Molecular Weight": 253.773,
"QED": 0.7479658901832711
} | C14H20ClNO | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCc2ccc(Cl)cc2C1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N1CCc2ccc(Cl)cc2C1', ['4', '5']]] |
N[C@@H]1c2cccnc2[C@@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)CC[C@H]1c1cccc(F)c1F | {
"ESOL (logS)": -7.529837000000002,
"LogP": 4.187000000000003,
"Molecular Weight": 552.5850000000003,
"QED": 0.32783384552848277
} | C31H26F2N6O2 | ['[5*]N[C@H]1CC[C@@H]([15*])[C@H](N)c2cccnc21', '[1*]C([6*])=O', '[16*]c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21', '[16*]c1cccc(F)c1F'] | [['[1*]C([6*])=O', '[5*]N[C@H]1CC[C@@H]([15*])[C@H](N)c2cccnc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21', ['6', '16']], ['[5*]N[C@H]1CC[C@@H]([15*])[C@H](N)c2cccnc21', '[16*]c1cccc(F)c1F', ['15', '16']]] |
COc1ccccc1-c1nc2sc(C)nn2c1C#N | {
"ESOL (logS)": -4.2672604000000005,
"LogP": 2.6465000000000005,
"Molecular Weight": 270.317,
"QED": 0.7178006559842967
} | C13H10N4OS | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1nc2sc(C)nn2c1C#N'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[14*]c1nc2sc(C)nn2c1C#N', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COc1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -7.576715600000001,
"LogP": 2.672900000000001,
"Molecular Weight": 313.35300000000007,
"QED": 0.890619685836317
} | C18H19NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CCOc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Cc2cccc(OCC)c2OCC)c1 | {
"ESOL (logS)": -13.092366600000005,
"LogP": 6.080800000000006,
"Molecular Weight": 498.6230000000004,
"QED": 0.3037472752358865
} | C31H34N2O4 | ['[4*]CC', '[3*]O[3*]', '[5*]N1CCc2c([nH]c3ccccc23)C1c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1[16*]', '[3*]O[3*]', '[4*]CC', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C[8*]', '[5*]N1CCc2c([nH]c3ccccc23)C1c1cccc([16*])c1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCc2c([nH]c3ccccc23)C1c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']... |
NC(=O)N[C@H](CC(=O)Nc1ccc(N2CCCC2)nc1)c1ccc(Br)cc1 | {
"ESOL (logS)": -8.503371399999999,
"LogP": 3.182500000000001,
"Molecular Weight": 432.322,
"QED": 0.652913935867189
} | C19H22BrN5O2 | ['[1*]C(N)=O', '[5*]N[5*]', '[1*]C(=O)C[C@@H]([4*])[8*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCCC1', '[16*]c1ccc(Br)cc1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C(=O)C[C@@H]([4*])[8*]', '[16*]c1ccc(Br)cc1', ['8', ... |
Cc1nc(C[C@H](C)C[NH2+]C(C)C)sc1C | {
"ESOL (logS)": -5.9553756,
"LogP": 1.91034,
"Molecular Weight": 227.397,
"QED": 0.8179159819417486
} | C12H23N2S+ | ['[14*]c1nc(C)c(C)s1', '[4*]C[C@@H](C)C[8*]', '[5*][NH2+][5*]', '[4*]C(C)C'] | [['[4*]C[C@@H](C)C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C(C)C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[C@@H](C)C[8*]', '[14*]c1nc(C)c(C)s1', ['8', '14']]] |
CC(=O)N1CCCC1c1csc(Nc2cnccn2)n1 | {
"ESOL (logS)": -4.8789198,
"LogP": 2.3601,
"Molecular Weight": 289.36400000000003,
"QED": 0.9388681160543849
} | C13H15N5OS | ['[1*]C(C)=O', '[5*]N1CCCC1[13*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[14*]c1cnccn1'] | [['[1*]C(C)=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cnccn1', ['5', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1csc([14*])n1', ['13', '14']]] |
CC(N)Cn1ccc2cc(Br)ccc21 | {
"ESOL (logS)": -4.4246166,
"LogP": 2.7510000000000012,
"Molecular Weight": 253.14299999999997,
"QED": 0.876035916167118
} | C11H13BrN2 | ['[8*]CC(C)N', '[9*]n1ccc2cc(Br)ccc21'] | [['[8*]CC(C)N', '[9*]n1ccc2cc(Br)ccc21', ['8', '9']]] |
COCCN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1 | {
"ESOL (logS)": -11.531345000000002,
"LogP": 4.014420000000002,
"Molecular Weight": 510.0420000000002,
"QED": 0.3147265593324054
} | C26H32ClN7O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[14*]c1nc2c(C)cc([16*])cc2[nH]1', '[16*]c1cc[nH]c(=O)c1[16*]', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cc(Cl)cn1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc[nH]c(=O)c1[16*]', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cc(Cl)cn1', ['8', '9']], ['[14*]c1nc2c(C)cc([16*])cc2[nH]1', '[16*]c1cc[nH]c(=O)c1[16*]', ['14', '16']], ['[5*... |
C[C@H](Cc1ccc(CCNC(=O)Cc2ccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 | {
"ESOL (logS)": -22.107289200000004,
"LogP": 7.122300000000009,
"Molecular Weight": 879.0710000000001,
"QED": 0.05252171973300497
} | C52H58N6O7 | ['[4*][C@H](C)C[8*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1ccc(O)c2[nH]c(=O)ccc12... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[4*][C@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']... |
CC(C)[NH+]1C[C@@H](C)[C@@H](N[C@@H]2CCCN(c3ccccc3)C2)C1 | {
"ESOL (logS)": -5.392071200000001,
"LogP": 1.5566000000000018,
"Molecular Weight": 302.48600000000005,
"QED": 0.8798676382507457
} | C19H32N3+ | ['[4*]C(C)C', '[5*][NH+]1C[C@@H](C)[C@@H]([15*])C1', '[5*]N[5*]', '[5*]N1CCC[C@@H]([15*])C1', '[16*]c1ccccc1'] | [['[4*]C(C)C', '[5*][NH+]1C[C@@H](C)[C@@H]([15*])C1', ['4', '5']], ['[5*]N1CCC[C@@H]([15*])C1', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[5*][NH+]1C[C@@H](C)[C@@H]([15*])C1', ['5', '15']], ['[5*]N[5*]', '[5*]N1CCC[C@@H]([15*])C1', ['5', '15']]] |
COc1ccc(-c2cc(C(=O)O)c3c(OC)c(OC)c(OC)cc3n2)cc1O | {
"ESOL (logS)": -8.179506400000001,
"LogP": 3.340000000000002,
"Molecular Weight": 385.3720000000001,
"QED": 0.665243947170064
} | C20H19NO7 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[14*]c1cc([16*])c2c([16*])c([16*])c([16*])cc2n1', '[6*]C(=O)O', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[3*]OC', '[14*]c1cc([16*])c2c([16*])c([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[14*]c1cc([16*])c2c([16*])c([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[14*]c1cc([16*])c2c([16*])c([16*])c([16*])cc2n1', ['3', '16']], ['[6*]C(=O)O', '[14*]c1cc([16*])c2c([16... |
Cc1cc(NC(=O)c2cnn(-c3ccncc3)c2C)c[nH]c1=O | {
"ESOL (logS)": -4.665425999999999,
"LogP": 1.8247399999999998,
"Molecular Weight": 309.329,
"QED": 0.7716185733709344
} | C16H15N5O2 | ['[16*]c1c[nH]c(=O)c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c[nH]c(=O)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]1CCCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC | {
"ESOL (logS)": -17.913174400000003,
"LogP": 4.017900000000008,
"Molecular Weight": 844.1769999999998,
"QED": 0.17890041324695402
} | C44H73N7O7S | ['[15*]C1([15*])C[C@H]1C=C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@]2(C[C@H]1[13*])C(C)(C)C21CCC1', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC[C@H]1[13*]', '[4*]CC', '[15*]C1CCCCC1', '[1*]C([6*])=O', '[5*]NS(=O)(=O)N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C[C@]2(C[C@H]1[13*])C(C)(C)C21CCC1', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NS(=O)(=O)N([5*])[5*]', ['1', '5']], ['[15*]C1([15*])C[C@H]1C=C', ... |
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