smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc2c(c1F)C(c1ccncc1Cl)NCC2 | {
"ESOL (logS)": -4.250901000000002,
"LogP": 3.417620000000001,
"Molecular Weight": 276.74200000000013,
"QED": 0.8632688816169937
} | C15H14ClFN2 | ['Cc1ccc2c(c1F)C(c1ccncc1Cl)NCC2'] | [] |
CCOc1ccc(CC(=O)Nc2ccc(C(N)=O)cc2)cc1 | {
"ESOL (logS)": -7.289922399999999,
"LogP": 2.3654,
"Molecular Weight": 298.342,
"QED": 0.8586589675665913
} | C17H18N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(F)c2)c1 | {
"ESOL (logS)": -5.5684836,
"LogP": 0.45799999999999963,
"Molecular Weight": 408.37800000000004,
"QED": 0.5260196980711034
} | C20H21FO8 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', '[8*]CO'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CO', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', ['8', '13']], ['[16*]c1cccc([1... |
CN(C)C(=O)N(Cc1ccco1)Cc1cc(Cl)ccc1O | {
"ESOL (logS)": -6.543455000000002,
"LogP": 3.3224000000000022,
"Molecular Weight": 308.765,
"QED": 0.942316976459884
} | C15H17ClN2O3 | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]C[8*]', '[16*]c1cc(Cl)ccc1O'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc(Cl)ccc1O', ['8', '16']]] |
Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1[C@H]1CC[C@H](N(C)C)CC1 | {
"ESOL (logS)": -9.361842800000005,
"LogP": 6.410420000000007,
"Molecular Weight": 449.56100000000026,
"QED": 0.5855733368133732
} | C25H34F3N3O | ['[9*]n1c([14*])cc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[8*]C(C)(C)C', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N(C)C', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc([16*])c1C', ['6', '16']], ['[8*]C(C)(C)C', '[9*]n1c([14*])cc([16*])c1C', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1',... |
CCOC(=O)c1sc(CCc2ccccc2)nc1C | {
"ESOL (logS)": -7.133767200000002,
"LogP": 3.413420000000002,
"Molecular Weight": 275.37300000000005,
"QED": 0.7849139305375296
} | C15H17NO2S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[8*]CC[8*]', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1cccc(-n2c(=O)[nH]c3cc4c(cc32)OCCO4)c1 | {
"ESOL (logS)": -3.2382068000000004,
"LogP": 1.9616799999999999,
"Molecular Weight": 293.28200000000004,
"QED": 0.7434588185931685
} | C16H11N3O3 | ['[16*]c1cccc(C#N)c1', '[9*]n1c(=O)[nH]c2cc3c(cc21)OCCO3'] | [['[9*]n1c(=O)[nH]c2cc3c(cc21)OCCO3', '[16*]c1cccc(C#N)c1', ['9', '16']]] |
C[S@](=O)c1ccc(C[NH+]2CCCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 | {
"ESOL (logS)": -6.297344800000001,
"LogP": 2.008400000000001,
"Molecular Weight": 391.9440000000001,
"QED": 0.8657977837962298
} | C20H24ClN2O2S+ | ['[16*]c1ccc([S@](C)=O)cc1', '[4*]C[8*]', '[5*]N1CCC[NH+]([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC[NH+]([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC[NH+]([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([S@](C)=O)cc1', ['8', '16']]] |
CN(CC(C)(C)O)C(=O)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -5.174103000000001,
"LogP": 2.548300000000001,
"Molecular Weight": 275.2699999999999,
"QED": 0.9205958109287828
} | C13H16F3NO2 | ['[5*]N([5*])C', '[4*]CC(C)(C)O', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(C)(C)O', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCc1ccccc1NC(=O)CNc1ccccc1N1CCCC1=O | {
"ESOL (logS)": -8.200654600000002,
"LogP": 3.426400000000002,
"Molecular Weight": 337.4230000000002,
"QED": 0.8488437285449824
} | C20H23N3O2 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
CN1C(=O)c2ccc(NC(=O)C3CC3)cc2C1=O | {
"ESOL (logS)": -3.3647169999999997,
"LogP": 1.2609,
"Molecular Weight": 244.24999999999994,
"QED": 0.7963139207854205
} | C13H12N2O3 | ['[16*]c1ccc2c(c1)C(=O)N(C)C2=O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)N(C)C2=O', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
COc1cccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NO2)c1 | {
"ESOL (logS)": -6.5049806000000014,
"LogP": 3.469100000000002,
"Molecular Weight": 298.298,
"QED": 0.6395745859288346
} | C16H14N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[13*]C1CC(c2ccc([N+](=O)[O-])cc2)=NO1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[13*]C1CC(c2ccc([N+](=O)[O-])cc2)=NO1', '[16*]c1cccc([16*])c1', ['13', '16']]] |
C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O | {
"ESOL (logS)": -34.457831100000035,
"LogP": -9.905249999999935,
"Molecular Weight": 1382.6029999999998,
"QED": 0.015279103147781735
} | C55H103N27O15 | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[... | [['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC... |
CC1CN(Cc2cn(-c3ccc(Cl)cc3)nn2)CC(C)(C)O1 | {
"ESOL (logS)": -5.558708800000002,
"LogP": 2.920000000000001,
"Molecular Weight": 320.8240000000001,
"QED": 0.8718673280244834
} | C16H21ClN4O | ['[5*]N1CC(C)OC(C)(C)C1', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*]N1CC(C)OC(C)(C)C1', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
CCC(C)(C)NC(=O)C(C)n1cc(Br)cn1 | {
"ESOL (logS)": -5.904953800000001,
"LogP": 2.511400000000001,
"Molecular Weight": 288.189,
"QED": 0.9250141119875007
} | C11H18BrN3O | ['[4*]C(C)(C)CC', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[9*]n1cc(Br)cn1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1cc(Br)cn1', ['8', '9']]] |
CC(=O)Oc1ccccc1C(=O)N(C)c1ccc(Sc2ccccc2)cc1 | {
"ESOL (logS)": -8.791294000000002,
"LogP": 5.039700000000004,
"Molecular Weight": 377.46500000000003,
"QED": 0.4615885173712295
} | C22H19NO3S | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[11*]S[11*]', '... |
CC12COC3(P(=O)(c4ccccc4)c4ccccc4)CC1CCC23CP(=O)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -12.372989200000005,
"LogP": 6.5475000000000065,
"Molecular Weight": 552.5910000000003,
"QED": 0.2444742589850037
} | C34H34O3P2 | ['[15*]C12CCC3CC1(P(=O)(c1ccccc1)c1ccccc1)OCC32C', '[8*]CP(=O)(c1ccccc1)c1ccccc1'] | [['[8*]CP(=O)(c1ccccc1)c1ccccc1', '[15*]C12CCC3CC1(P(=O)(c1ccccc1)c1ccccc1)OCC32C', ['8', '15']]] |
CCOc1cccc(NC(=O)NCC(O)c2ccc(OC)cc2)c1 | {
"ESOL (logS)": -8.464250800000002,
"LogP": 2.9490000000000007,
"Molecular Weight": 330.38400000000007,
"QED": 0.7290666494135518
} | C18H22N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']... |
Cc1ccccc1NC(=O)COc1ccccc1C(N)=O | {
"ESOL (logS)": -6.3029476,
"LogP": 2.1114200000000003,
"Molecular Weight": 284.315,
"QED": 0.8819133967067786
} | C16H16N2O3 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1cc(N)ncc1-n1c([C@@H](Nc2nc(N)nc(N)c2C#N)C2CC2)nc2c(Cl)ccc(Cl)c2c1=O | {
"ESOL (logS)": -7.916467600000003,
"LogP": 3.3674000000000017,
"Molecular Weight": 523.3880000000004,
"QED": 0.3019448363461221
} | C23H20Cl2N10O | ['[16*]c1cnc(N)cc1C', '[9*]n1c([14*])nc2c(Cl)ccc(Cl)c2c1=O', '[4*]C([8*])[8*]', '[5*]N[5*]', '[14*]c1nc(N)nc(N)c1C#N', '[15*]C1CC1'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(N)nc(N)c1C#N', ['5', '14']], ['[4*]C([8*])[8*]', '[9*]n1c([14*])nc2c(Cl)ccc(Cl)c2c1=O', ['8', '14']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[9*]n1c([14*])nc2c(Cl)ccc(Cl)c2c1=O', '[16*]c1cnc(N)cc1C', ['9', '16']]] |
Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCCc5cccc(F)c5)cc4c3)CC2)cc1 | {
"ESOL (logS)": -11.002784000000005,
"LogP": 5.336420000000005,
"Molecular Weight": 486.5870000000003,
"QED": 0.3703270894672085
} | C30H31FN2O3 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N1CCC([15*])(O)CC1', '[14*]c1cc2cc([16*])ccc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2o1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[5*]N1CCC([15*])(O)CC... |
CCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5ccc(C)cc5)C4)c3)nc2n(CCC)c1=O | {
"ESOL (logS)": -10.259675000000003,
"LogP": 3.404720000000002,
"Molecular Weight": 475.59700000000026,
"QED": 0.42156272094482866
} | C26H33N7O2 | ['[8*]CCC', '[9*]n1c(=O)c2[nH]c([14*])nc2n([9*])c1=O', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[5*]N1CCC([15*])C1', '[16*]c1ccc(C)cc1', '[8*]CCC'] | [['[5*]N1CCC([15*])C1', '[16*]c1ccc(C)cc1', ['5', '16']], ['[8*]CCC', '[9*]n1c(=O)c2[nH]c([14*])nc2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]CCC', '[9*]n1c(=O)c2[nH]c([14*])nc2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']], ['[9*]n1c(=O)c2[nH]c([14*])... |
CC(C)c1cnc(S(=O)(=O)Cc2n[nH]c(C3CC3)n2)n1C(C)C | {
"ESOL (logS)": -7.520967800000001,
"LogP": 2.556800000000001,
"Molecular Weight": 337.44900000000007,
"QED": 0.8740526437708972
} | C15H23N5O2S | ['[8*]C(C)C', '[8*]CS(=O)(=O)c1ncc([14*])n1[9*]', '[14*]c1n[nH]c([14*])n1', '[15*]C1CC1', '[8*]C(C)C'] | [['[8*]C(C)C', '[8*]CS(=O)(=O)c1ncc([14*])n1[9*]', ['8', '9']], ['[8*]C(C)C', '[8*]CS(=O)(=O)c1ncc([14*])n1[9*]', ['8', '14']], ['[8*]CS(=O)(=O)c1ncc([14*])n1[9*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[15*]C1CC1', ['14', '15']]] |
COCCCC(=O)C(C#N)c1ccc(C(F)(F)F)cn1 | {
"ESOL (logS)": -7.493835,
"LogP": 2.7032800000000012,
"Molecular Weight": 286.253,
"QED": 0.7542019825281855
} | C13H13F3N2O2 | ['[3*]OC', '[4*]CCCC(=O)C([8*])C#N', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[3*]OC', '[4*]CCCC(=O)C([8*])C#N', ['3', '4']], ['[4*]CCCC(=O)C([8*])C#N', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
CN(C)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21.Cl.Cl | {
"ESOL (logS)": -9.082188200000003,
"LogP": 3.460900000000003,
"Molecular Weight": 399.3260000000001,
"QED": 0.5927440260470803
} | C17H24Cl2N6O | ['[5*]N(C)C', '[4*]CCCC[8*]', '[9*]n1cnc2c(O)nc([14*])nc21', '[5*]N[5*]', '[16*]c1ccccc1', 'Cl', 'Cl'] | [['[4*]CCCC[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c(O)nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CCCC[8*]', '[9*]n1cnc2c(O)nc([14*])nc21', ['8', '9']]] |
COCCNC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1cccc(C)c1 | {
"ESOL (logS)": -12.956315800000002,
"LogP": 3.7849200000000014,
"Molecular Weight": 492.5510000000002,
"QED": 0.3969368175510944
} | C27H29FN4O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[16*]c1ccc(F)cc1', '[5*]N([5*])[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1ccccn1', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc... |
CC(C)(C)C1CCN(S(=O)(=O)NC2CCCCC2CO)CC1 | {
"ESOL (logS)": -5.873462000000001,
"LogP": 2.13,
"Molecular Weight": 332.51000000000016,
"QED": 0.8284268359058602
} | C16H32N2O3S | ['[8*]C(C)(C)C', '[5*]NS(=O)(=O)N1CCC([15*])CC1', '[15*]C1CCCCC1[15*]', '[8*]CO'] | [['[5*]NS(=O)(=O)N1CCC([15*])CC1', '[15*]C1CCCCC1[15*]', ['5', '15']], ['[8*]C(C)(C)C', '[5*]NS(=O)(=O)N1CCC([15*])CC1', ['8', '15']], ['[8*]CO', '[15*]C1CCCCC1[15*]', ['8', '15']]] |
C[C@]12C(=O)OC(=O)[C@@]1(C)C1CCC2O1 | {
"ESOL (logS)": -1.1979203999999999,
"LogP": 0.6436,
"Molecular Weight": 196.20199999999997,
"QED": 0.42124595946297344
} | C10H12O4 | ['C[C@@]12C(=O)OC(=O)[C@]1(C)C1CCC2O1'] | [] |
CCC(COC)NC(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1 | {
"ESOL (logS)": -7.054129800000001,
"LogP": 2.673400000000001,
"Molecular Weight": 348.3690000000001,
"QED": 0.8899840496755304
} | C15H23F3N4O2 | ['[4*]CC([4*])CC', '[3*]OC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[9*]n1ccc([14*])n1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[4*]CC([4*])CC', ['3', '4']], ['[4*]CC([4*])CC', '[5*]N[5*]', ['4', '5']], ['[8*]C(F)(F)F', '[9*]n1ccc([14*])n1', ['8', '14']], ['[9*]n1ccc([14*])n1', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
CSC[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -2.7611893999999992,
"LogP": -0.6511000000000005,
"Molecular Weight": 296.352,
"QED": 0.5141201863934663
} | C12H16N4O3S | ['[11*]SC', '[4*]C[8*]', '[13*][C@@H]1N[C@H]([13*])[C@@H](O)[C@H]1O', '[16*]c1c[nH]c2c(=O)[nH]cnc12'] | [['[4*]C[8*]', '[11*]SC', ['4', '11']], ['[4*]C[8*]', '[13*][C@@H]1N[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[13*][C@@H]1N[C@H]([13*])[C@@H](O)[C@H]1O', '[16*]c1c[nH]c2c(=O)[nH]cnc12', ['13', '16']]] |
OC[C@H]1CN(Cc2ccccc2)CCO1 | {
"ESOL (logS)": -3.6353035999999994,
"LogP": 0.8797000000000001,
"Molecular Weight": 207.27299999999997,
"QED": 0.7983322963337676
} | C12H17NO2 | ['[8*]CO', '[5*]N1CCO[C@@H]([13*])C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCO[C@@H]([13*])C1', ['4', '5']], ['[8*]CO', '[5*]N1CCO[C@@H]([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(NCc2ccccc2F)nc(CC(C)C)n1 | {
"ESOL (logS)": -7.907981800000001,
"LogP": 3.4349000000000016,
"Molecular Weight": 289.35400000000004,
"QED": 0.8846746272098492
} | C16H20FN3O | ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[8*]CC(C)C'] | [['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[8*]CC(C)C', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(C)C | {
"ESOL (logS)": -8.752267400000001,
"LogP": 2.8381000000000007,
"Molecular Weight": 377.4620000000001,
"QED": 0.7505548100836353
} | C19H23NO5S | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
COc1cc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)cc(OC)c1 | {
"ESOL (logS)": -9.817159600000004,
"LogP": 4.205700000000004,
"Molecular Weight": 410.25300000000016,
"QED": 0.5471006717744681
} | C19H17Cl2NO5 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1Cl', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C(=O)C... |
CCC(c1cc(O)cc(O)c1)C(CC)c1cc(O)cc(O)c1 | {
"ESOL (logS)": -7.530426000000002,
"LogP": 4.196400000000004,
"Molecular Weight": 302.37,
"QED": 0.6671170081641805
} | C18H22O4 | ['[8*]C(CC)C([8*])CC', '[16*]c1cc(O)cc(O)c1', '[16*]c1cc(O)cc(O)c1'] | [['[8*]C(CC)C([8*])CC', '[16*]c1cc(O)cc(O)c1', ['8', '16']], ['[8*]C(CC)C([8*])CC', '[16*]c1cc(O)cc(O)c1', ['8', '16']]] |
COc1ccccc1C(=O)COC(=O)c1cc(O)nc2ccccc12 | {
"ESOL (logS)": -7.052333200000001,
"LogP": 2.9887000000000015,
"Molecular Weight": 337.331,
"QED": 0.5688953523546748
} | C19H15NO5 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(O)nc2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc(O)nc2ccccc12', ['6', '16']]] |
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N)no2)cc1C#N.Cl | {
"ESOL (logS)": -7.5897200000000025,
"LogP": 4.430280000000003,
"Molecular Weight": 396.878,
"QED": 0.6999373949054059
} | C21H21ClN4O2 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])c(C#N)c1', '[14*]c1noc([14*])n1', '[16*]c1cccc2c1CC[C@H]2N', 'Cl'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C#N)c1', ['3', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c(C#N)c1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1cccc2c1CC[C@H]2N', ['14', '16']]] |
O=C(c1sc2cc(F)ccc2c1Cl)N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -6.3795876000000025,
"LogP": 4.656200000000005,
"Molecular Weight": 374.8680000000001,
"QED": 0.6511400102617902
} | C19H16ClFN2OS | ['[1*]C([6*])=O', '[14*]c1sc2cc(F)ccc2c1Cl', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc2cc(F)ccc2c1Cl', ['6', '14']]] |
CC1(NC(=O)CCC2CCCOC2)Cc2ccccc2C1 | {
"ESOL (logS)": -6.190045600000001,
"LogP": 2.866900000000002,
"Molecular Weight": 287.403,
"QED": 0.9244847997571255
} | C18H25NO2 | ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[15*]C1CCCOC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCOC1', ['8', '15']]] |
O=C(CN1CC(=O)N2CCC[C@@H]2C1=O)c1ccccc1 | {
"ESOL (logS)": -3.9928597999999993,
"LogP": 0.7024999999999995,
"Molecular Weight": 272.304,
"QED": 0.7611662837987879
} | C15H16N2O3 | ['[6*]C(=O)C[8*]', '[10*]N1CC(=O)N2CCC[C@@H]2C1=O', '[16*]c1ccccc1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[10*]N1CC(=O)N2CCC[C@@H]2C1=O', ['8', '10']]] |
CCOc1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccc(C)cc4)C(=O)C3=O)CC2)cc1 | {
"ESOL (logS)": -9.223983800000001,
"LogP": 2.41782,
"Molecular Weight": 485.6060000000003,
"QED": 0.5624150818766976
} | C25H31N3O5S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCC([15*])CC1', '[10*]N1CCN([10*])C(=O)C1=O', '[8*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[8*]C[8*]', '[10*]N1CCN([10*])C(=O)C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[10*]N1CCN([10*])C(=O)C1=O', '[5*]N1CCC([1... |
O=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCOCC1 | {
"ESOL (logS)": -3.606277200000001,
"LogP": -0.16469999999999962,
"Molecular Weight": 319.3610000000002,
"QED": 0.578817909280358
} | C16H21N3O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[10*]N1C(=O)C2C3C=CC(C3)C2C1=O', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[10*]N1C(=O)C2C3C=CC(C3)C2C1=O', ['8', '10']]] |
CC1(C)CCC[C@@]2(C)[C@H]1C(=O)C=C1CC(O)C/C(C=O)=C\C[C@@H]12 | {
"ESOL (logS)": -4.555006200000002,
"LogP": 3.6144000000000025,
"Molecular Weight": 316.44100000000003,
"QED": 0.7518372568662781
} | C20H28O3 | ['CC1(C)CCC[C@]2(C)[C@H]3C/C=C(/C=O)CC(O)CC3=CC(=O)[C@@H]12'] | [] |
Cc1ccc2n1CCN(S(=O)(=O)c1cn[nH]c1)C2C | {
"ESOL (logS)": -3.5378142,
"LogP": 1.2851199999999998,
"Molecular Weight": 280.35300000000007,
"QED": 0.9006183127519033
} | C12H16N4O2S | ['[5*]N1CCn2c(C)ccc2C1C', '[12*]S(=O)(=O)c1cn[nH]c1'] | [['[5*]N1CCn2c(C)ccc2C1C', '[12*]S(=O)(=O)c1cn[nH]c1', ['5', '12']]] |
CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)n[nH]1)C2 | {
"ESOL (logS)": -5.301786600000001,
"LogP": 2.5091,
"Molecular Weight": 342.42800000000005,
"QED": 0.7929890984560745
} | C16H18N6OS | ['[8*]C(C)C', '[5*]N1CCn2c([14*])nnc2C1', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCn2c([14*])nnc2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]C(C)C', '[5*]N1CCn2c([14*])nnc2C1', ['8', '14']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1cccs1', ['14', '14']]] |
COc1ccc(-c2ccnc3c2c(=O)[nH]c(=O)n3C(C)C)cc1 | {
"ESOL (logS)": -5.0693332,
"LogP": 2.3413000000000004,
"Molecular Weight": 311.341,
"QED": 0.8051772178586158
} | C17H17N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c(=O)[nH]c(=O)c2c([16*])ccnc21', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(C)C', '[9*]n1c(=O)[nH]c(=O)c2c([16*])ccnc21', ['8', '9']], ['[16*]c1ccc([16*])cc1', '[9*]n1c(=O)[nH]c(=O)c2c([16*])ccnc21', ['16', '16']]] |
Cc1nn(C)c(C)c1NC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O | {
"ESOL (logS)": -5.440878,
"LogP": 1.6314399999999998,
"Molecular Weight": 345.33400000000006,
"QED": 0.7753979458399965
} | C16H16FN5O3 | ['[16*]c1c(C)nn(C)c1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])oc1=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])oc1=O', ['8', '9']], ['[9*]n1nc([14*])oc1=O', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC1(C)CN(C(=O)NC2CCC3(CC2)OCCO3)CCO1 | {
"ESOL (logS)": -3.0402496,
"LogP": 1.4924999999999997,
"Molecular Weight": 298.383,
"QED": 0.7966432798127142
} | C15H26N2O4 | ['[5*]N1CCOC(C)(C)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC2(CC1)OCCO2'] | [['[1*]C([1*])=O', '[5*]N1CCOC(C)(C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC2(CC1)OCCO2', ['5', '15']]] |
CC(Cc1cccs1)C(=O)NC(C#N)C(C)(C)C | {
"ESOL (logS)": -6.0533862,
"LogP": 2.981180000000001,
"Molecular Weight": 264.394,
"QED": 0.9085939380626094
} | C14H20N2OS | ['[1*]C(=O)C(C)C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[4*]C(C#N)C(C)(C)C'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C#N)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(C)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC(C)c1ccc(Nc2nc(CC(=O)O)cs2)cc1 | {
"ESOL (logS)": -7.148874200000001,
"LogP": 3.6372000000000018,
"Molecular Weight": 276.36099999999993,
"QED": 0.8748987266697795
} | C14H16N2O2S | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[8*]CC(=O)O'] | [['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC(=O)O', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=c1[nH]cc(CCn2cc(-c3ncc[nH]3)nn2)c(=O)[nH]1 | {
"ESOL (logS)": -3.4513122000000003,
"LogP": -0.7125000000000001,
"Molecular Weight": 273.25600000000003,
"QED": 0.5785682979793868
} | C11H11N7O2 | ['[16*]c1c[nH]c(=O)[nH]c1=O', '[8*]CC[8*]', '[9*]n1cc([14*])nn1', '[14*]c1ncc[nH]1'] | [['[8*]CC[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CC[8*]', '[16*]c1c[nH]c(=O)[nH]c1=O', ['8', '16']], ['[9*]n1cc([14*])nn1', '[14*]c1ncc[nH]1', ['14', '14']]] |
O=C(Nc1ccccc1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1 | {
"ESOL (logS)": -11.117413400000004,
"LogP": 4.847100000000005,
"Molecular Weight": 435.44200000000023,
"QED": 0.5821783594721368
} | C23H24F3NO4 | ['[1*]C(=O)C1=C[C@@H]([15*])C[C@@H]([13*])O1', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[3*]O[3*]', '[4*]CCCCO'] | [['[1*]C(=O)C1=C[C@@H]([15*])C[C@@H]([13*])O1', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCO', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=C[C@@H]([15*])C[C@@H]([13*])O1', ['3', '13']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C1=C[C@@H]([15*])C[C@... |
COC(=O)c1cn(CC(=O)c2cc(C)n(C)c2C)c2ccccc12 | {
"ESOL (logS)": -6.538824200000001,
"LogP": 3.266140000000002,
"Molecular Weight": 324.38000000000005,
"QED": 0.5465906821235698
} | C19H20N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', '[6*]C(=O)C[8*]', '[16*]c1cc(C)n(C)c1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[6*]C(=O)C[8*]', '[16*]c1cc(C)n(C)c1C', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']]] |
CCC1COCCN1Cc1cnc(C2CCCC2)s1 | {
"ESOL (logS)": -6.423954400000001,
"LogP": 3.411500000000002,
"Molecular Weight": 280.43699999999995,
"QED": 0.8448595542409614
} | C15H24N2OS | ['[8*]CC', '[5*]N1CCOCC1[13*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[15*]C1CCCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[8*]CC', '[5*]N1CCOCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[15*]C1CCCC1', ['14', '15']]] |
COc1ccc(Oc2nc(OC)cc(OC)n2)cc1 | {
"ESOL (logS)": -6.215704000000001,
"LogP": 2.2947000000000006,
"Molecular Weight": 262.265,
"QED": 0.8234490352083972
} | C13H14N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
Cc1cc(-c2ccccc2)nc(SCC(N)=O)c1C#N | {
"ESOL (logS)": -5.8056502,
"LogP": 2.5060999999999996,
"Molecular Weight": 283.356,
"QED": 0.8742220304856945
} | C15H13N3OS | ['[14*]c1cc(C)c(C#N)c([14*])n1', '[16*]c1ccccc1', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1cc(C)c(C#N)c([14*])n1', ['11', '14']], ['[14*]c1cc(C)c(C#N)c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CC(C(=O)c1ccc(N)cc1)N1CCN(c2ccccc2F)CC1 | {
"ESOL (logS)": -6.264717600000002,
"LogP": 2.8013000000000012,
"Molecular Weight": 327.4030000000001,
"QED": 0.6928993969968709
} | C19H22FN3O | ['[4*]C(C)C([6*])=O', '[16*]c1ccc(N)cc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[4*]C(C)C([6*])=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[4*]C(C)C([6*])=O', '[16*]c1ccc(N)cc1', ['6', '16']]] |
COc1ccc2c(cnn2CCC(=O)N2CCCCCC2)c1 | {
"ESOL (logS)": -6.192306,
"LogP": 2.837600000000001,
"Molecular Weight": 301.39000000000004,
"QED": 0.872169959034773
} | C17H23N3O2 | ['[3*]OC', '[9*]n1ncc2cc([16*])ccc21', '[1*]C(=O)CC[8*]', '[5*]N1CCCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCCCC1', ['1', '5']], ['[3*]OC', '[9*]n1ncc2cc([16*])ccc21', ['3', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2cc([16*])ccc21', ['8', '9']]] |
COc1ccccc1NC(=O)C(C)Sc1ncnc2ccccc12 | {
"ESOL (logS)": -7.615755000000002,
"LogP": 3.7577000000000016,
"Molecular Weight": 339.4200000000001,
"QED": 0.5663071048466138
} | C18H17N3O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ncnc2ccccc12'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[14*]c1ncnc2ccccc12', ['11', '14']]] |
CCc1onc(C)c1NC(=O)Nc1cc(-c2nnco2)ccc1C | {
"ESOL (logS)": -6.536672000000001,
"LogP": 3.5478400000000008,
"Molecular Weight": 327.34400000000005,
"QED": 0.7587589923241647
} | C16H17N5O3 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[14*]c1nnco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[14*]c1nnco1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
O=C(NCc1nc(-c2ccco2)n[nH]1)NCC1CC1c1ccccc1 | {
"ESOL (logS)": -7.590362600000001,
"LogP": 2.667600000000001,
"Molecular Weight": 337.38300000000004,
"QED": 0.644179234284437
} | C18H19N5O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', '[14*]c1ccco1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1[15*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1[15*]', ['8', '15']], ['[14*]c1n[nH]c([14*])n1', '[14*]c1ccco1', ['14', ... |
CCOC(=O)CC(C)CNC(=O)c1cc2ccc(Cl)cc2[nH]1 | {
"ESOL (logS)": -7.9297623999999995,
"LogP": 3.1404000000000005,
"Molecular Weight": 322.792,
"QED": 0.8025339559243108
} | C16H19ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC(C)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccc(Cl)cc2[nH]1'] | [['[1*]C(=O)CC(C)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccc(Cl)cc2[nH]1', ['6', '14']]] |
COc1cccc(C2CC(=O)Nc3c2c(=O)nc2c(C)cccn32)c1OC | {
"ESOL (logS)": -5.434770400000001,
"LogP": 2.4942200000000003,
"Molecular Weight": 365.38900000000007,
"QED": 0.7711549507638865
} | C20H19N3O4 | ['[3*]OC', '[16*]c1cccc(C2CC(=O)Nc3c2c(=O)nc2c(C)cccn32)c1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc(C2CC(=O)Nc3c2c(=O)nc2c(C)cccn32)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc(C2CC(=O)Nc3c2c(=O)nc2c(C)cccn32)c1[16*]', ['3', '16']]] |
O=C(CNC(=O)NCc1ccco1)Nc1nc(-c2ccc[nH]2)cs1 | {
"ESOL (logS)": -7.1939138,
"LogP": 2.1691000000000003,
"Molecular Weight": 345.384,
"QED": 0.54829331999401
} | C15H15N5O3S | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[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*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*... |
c1ccc(Nc2nnc(-c3nsc4ccccc34)o2)cc1 | {
"ESOL (logS)": -5.999538800000002,
"LogP": 4.089900000000002,
"Molecular Weight": 294.33900000000006,
"QED": 0.6162577648851577
} | C15H10N4OS | ['[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[14*]c1nsc2ccccc12'] | [['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1nsc2ccccc12', ['14', '14']]] |
CCc1cccc(NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(F)cc2)c1 | {
"ESOL (logS)": -9.769032600000005,
"LogP": 6.260240000000005,
"Molecular Weight": 400.49700000000007,
"QED": 0.4214174426846162
} | C26H25FN2O | ['[8*]CC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(C)c(C)c2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(C)c(C)c2cc([16*])ccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(C)c(C)c2cc([16*])ccc21', ['8', '9']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC1=C2C[C@@](C)(C(=O)O)C[C@H]2C[C@]2(C)CC[C@]12O | {
"ESOL (logS)": -3.5934766000000007,
"LogP": 2.738700000000002,
"Molecular Weight": 250.33799999999994,
"QED": 0.7034714376584512
} | C15H22O3 | ['[15*][C@]1(C)CC2=C(C)[C@@]3(O)CC[C@@]3(C)C[C@@H]2C1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@]1(C)CC2=C(C)[C@@]3(O)CC[C@@]3(C)C[C@@H]2C1', ['6', '15']]] |
CCCCCn1c(=O)c2c3c(cnc2n(CCCCC)c1=O)C(=O)C1=C(C3=O)C2CCC1CC2 | {
"ESOL (logS)": -10.965729600000005,
"LogP": 4.434200000000004,
"Molecular Weight": 463.5780000000004,
"QED": 0.54014457160244
} | C27H33N3O4 | ['[8*]CCCCC', '[9*]n1c(=O)c2c3c(cnc2n([9*])c1=O)C(=O)C1=C(C3=O)C2CCC1CC2', '[8*]CCCCC'] | [['[8*]CCCCC', '[9*]n1c(=O)c2c3c(cnc2n([9*])c1=O)C(=O)C1=C(C3=O)C2CCC1CC2', ['8', '9']], ['[8*]CCCCC', '[9*]n1c(=O)c2c3c(cnc2n([9*])c1=O)C(=O)C1=C(C3=O)C2CCC1CC2', ['8', '9']]] |
O=C(Nc1ccc(-c2csnn2)cc1)C1CCCC1 | {
"ESOL (logS)": -5.525132200000002,
"LogP": 3.333800000000002,
"Molecular Weight": 273.36100000000005,
"QED": 0.9328184961845413
} | C14H15N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1csnn1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[14*]c1csnn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCS(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -5.8666614,
"LogP": 2.2018000000000004,
"Molecular Weight": 302.82700000000006,
"QED": 0.8559720370055723
} | C13H19ClN2O2S | ['[12*]S(=O)(=O)CCC', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
COc1nc2ccn(CCc3cc(O)nc(C)n3)c(=O)c2cc1C#N | {
"ESOL (logS)": -5.131306800000001,
"LogP": 1.3234999999999997,
"Molecular Weight": 337.3390000000001,
"QED": 0.763391026629055
} | C17H15N5O3 | ['[3*]OC', '[9*]n1ccc2nc([14*])c(C#N)cc2c1=O', '[8*]CC[8*]', '[14*]c1cc(O)nc(C)n1'] | [['[3*]OC', '[9*]n1ccc2nc([14*])c(C#N)cc2c1=O', ['3', '14']], ['[8*]CC[8*]', '[9*]n1ccc2nc([14*])c(C#N)cc2c1=O', ['8', '9']], ['[8*]CC[8*]', '[14*]c1cc(O)nc(C)n1', ['8', '14']]] |
O=C(O)Cc1cn(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccncc1 | {
"ESOL (logS)": -9.291007800000003,
"LogP": 4.488100000000004,
"Molecular Weight": 405.4040000000001,
"QED": 0.5133445667835237
} | C23H17F2N3O2 | ['[8*]CC(=O)O', '[9*]n1cc([16*])c([14*])n1', '[8*]C([8*])[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1', '[16*]c1ccncc1'] | [['[8*]C([8*])[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[8*]CC(=O)O', '[9*]n1cc([16*])c([14*])n1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
CC1(C)C[C@H](O)[C@]23CC[C@@H](O)[C@](CO)(CC[C@@H]12)C3 | {
"ESOL (logS)": -2.830266999999999,
"LogP": 1.6970999999999998,
"Molecular Weight": 254.36999999999995,
"QED": 0.6672176319142721
} | C15H26O3 | ['[15*][C@]12CC[C@H]3C(C)(C)C[C@H](O)[C@@]3(CC[C@H]1O)C2', '[8*]CO'] | [['[8*]CO', '[15*][C@]12CC[C@H]3C(C)(C)C[C@H](O)[C@@]3(CC[C@H]1O)C2', ['8', '15']]] |
O=C(O)CCNc1nc(-c2nccs2)cc(N2CCC(c3ccccc3)CC2)n1 | {
"ESOL (logS)": -9.403534000000004,
"LogP": 3.870700000000003,
"Molecular Weight": 409.51500000000027,
"QED": 0.6119329425401785
} | C21H23N5O2S | ['[4*]CCC(=O)O', '[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', '[14*]c1nccs1', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1'] | [['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[14*]c1nccs1', ['14', '14']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
Cc1cc(NC(=O)CN2CCc3cc(F)ccc3C2)n(C(C)(C)C)n1 | {
"ESOL (logS)": -5.807415400000002,
"LogP": 3.0824200000000017,
"Molecular Weight": 344.43400000000014,
"QED": 0.930847424610659
} | C19H25FN4O | ['[9*]n1nc(C)cc1[14*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2cc(F)ccc2C1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2cc(F)ccc2C1', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[8*]C(C)(C)C', '[9*]n1nc(C)cc1[14*]', ['8', '9']]] |
Cc1ccc(C#N)c(=O)n1CC(=O)c1ccccc1 | {
"ESOL (logS)": -4.564211599999999,
"LogP": 1.9113,
"Molecular Weight": 252.273,
"QED": 0.7837430564001832
} | C15H12N2O2 | ['[9*]n1c(C)ccc(C#N)c1=O', '[6*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1c(C)ccc(C#N)c1=O', ['8', '9']]] |
CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3cccnc3)CC2)CC1 | {
"ESOL (logS)": -10.278284000000005,
"LogP": 4.9916000000000045,
"Molecular Weight": 513.4800000000004,
"QED": 0.4035376539765713
} | C26H33BrN4O2 | ['[4*]CC', '[3*]O/N=C(\\c1ccc(Br)cc1)C1CCN([5*])CC1', '[5*]N1CCC([15*])(C)CC1', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(C)CC1', ['1', '5']], ['[3*]O/N=C(\\c1ccc(Br)cc1)C1CCN([5*])CC1', '[4*]CC', ['3', '4']], ['[5*]N1CCC([15*])(C)CC1', '[3*]O/N=C(\\c1ccc(Br)cc1)C1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
O=c1[nH]c(-c2ccccc2Br)nc2c1CCC2 | {
"ESOL (logS)": -3.880620600000001,
"LogP": 2.6881000000000013,
"Molecular Weight": 291.1480000000001,
"QED": 0.8776963678652375
} | C13H11BrN2O | ['[14*]c1nc2c(c(=O)[nH]1)CCC2', '[16*]c1ccccc1Br'] | [['[14*]c1nc2c(c(=O)[nH]1)CCC2', '[16*]c1ccccc1Br', ['14', '16']]] |
Cc1n[nH]c(C(=O)NCCCOc2ccccc2)c1Br | {
"ESOL (logS)": -7.7349686,
"LogP": 2.679520000000001,
"Molecular Weight": 338.205,
"QED": 0.7960895547017188
} | C14H16BrN3O2 | ['[14*]c1[nH]nc(C)c1Br', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]nc(C)c1Br', ['6', '14']]] |
Cc1cc(NC(=O)COC(=O)c2ccsc2)n(C)n1 | {
"ESOL (logS)": -5.0686678,
"LogP": 1.58552,
"Molecular Weight": 279.321,
"QED": 0.8624500567228993
} | C12H13N3O3S | ['[14*]c1cc(C)nn1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
COc1ccc(/C=C/C(=O)C(=Cc2cccc(F)c2)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC | {
"ESOL (logS)": -14.359090600000005,
"LogP": 5.808500000000006,
"Molecular Weight": 502.5380000000003,
"QED": 0.1872892948266274
} | C30H27FO6 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(=O)C(=[7*])C(=O)C=[7*]', '[7*]=Cc1cccc(F)c1', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(=O)C(=[7*])C(=O)C=[7*]', ['7', '7']], ['[7*]=CC(=... |
C[C@@H](c1ccccc1)n1nnc2c(C(N)=O)ncn2c1=O | {
"ESOL (logS)": -3.2908757999999994,
"LogP": -0.005799999999999916,
"Molecular Weight": 284.279,
"QED": 0.7275556947239542
} | C13H12N6O2 | ['[8*]C([8*])C', '[16*]c1ccccc1', '[9*]n1nnc2c([14*])ncn2c1=O', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[9*]n1nnc2c([14*])ncn2c1=O', ['6', '14']], ['[8*]C([8*])C', '[9*]n1nnc2c([14*])ncn2c1=O', ['8', '9']], ['[8*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(C(=O)N2CCN(Cc3ncc(C(C)(C)C)o3)CC2)s1 | {
"ESOL (logS)": -5.963413400000001,
"LogP": 3.3000200000000017,
"Molecular Weight": 347.4840000000001,
"QED": 0.8547082272497959
} | C18H25N3O2S | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cnc([14*])o1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1cnc([14*])o1', ['8', '14']]] |
Cc1nc(Cn2c(C)nc3ccccc32)cc(NC2(C)CCC2)n1 | {
"ESOL (logS)": -6.819795800000002,
"LogP": 3.8459400000000024,
"Molecular Weight": 321.42800000000017,
"QED": 0.7928881040618329
} | C19H23N5 | ['[14*]c1cc([14*])nc(C)n1', '[8*]C[8*]', '[9*]n1c(C)nc2ccccc21', '[5*]N[5*]', '[15*]C1(C)CCC1'] | [['[15*]C1(C)CCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1c(C)nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1cc([14*])nc(C)n1', ['8', '14']]] |
CC(NC(N)=O)C(=O)Nc1ccccc1CN1CCc2ccccc21 | {
"ESOL (logS)": -6.656246200000001,
"LogP": 2.2445999999999993,
"Molecular Weight": 338.4110000000001,
"QED": 0.7811970455907385
} | C19H22N4O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(N)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCc2ccccc21'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCc2ccccc21', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
NC1CCCc2c1nnc1cc(C(F)(F)F)nn21 | {
"ESOL (logS)": -1.9706538,
"LogP": 1.4792,
"Molecular Weight": 257.219,
"QED": 0.7757014467248743
} | C10H10F3N5 | ['[14*]c1cc2nnc3c(n2n1)CCCC3N', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1cc2nnc3c(n2n1)CCCC3N', ['8', '14']]] |
C[C@H](Nc1ncnc(N)c1C#Cc1ccccc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 | {
"ESOL (logS)": -8.402460000000005,
"LogP": 4.984200000000003,
"Molecular Weight": 492.97000000000025,
"QED": 0.3430481250841388
} | C28H21ClN6O | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1ncnc(N)c1C#Cc1ccccc1', '[9*]n1c([14*])nc2cccc(Cl)c2c1=O', '[16*]c1ccccc1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc(N)c1C#Cc1ccccc1', ['5', '14']], ['[4*][C@H]([8*])C', '[9*]n1c([14*])nc2cccc(Cl)c2c1=O', ['8', '14']], ['[9*]n1c([14*])nc2cccc(Cl)c2c1=O', '[16*]c1ccccc1', ['9', '16']]] |
COc1cc(C)c(C(=O)N(C)C(C)c2ccccc2F)cc1OC | {
"ESOL (logS)": -7.906847000000002,
"LogP": 3.9845200000000034,
"Molecular Weight": 331.38700000000006,
"QED": 0.831567137351689
} | C19H22FNO3 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C([8*])C', '[16*]c1ccccc1F', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1F', ['8', '16']]] |
N#Cc1cccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)c1 | {
"ESOL (logS)": -8.614828200000005,
"LogP": 4.088780000000003,
"Molecular Weight": 477.5640000000003,
"QED": 0.5409660448101536
} | C30H27N3O3 | ['[16*]c1cccc(C#N)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc(C#C[C@]2(O)CN3CCC2CC3)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#C[C@]2(O)CN3CCC2CC3)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
COc1ccc(C(=O)C(=O)Nc2ccc(OC)c3ncccc23)cc1 | {
"ESOL (logS)": -7.1655934000000014,
"LogP": 3.0734000000000012,
"Molecular Weight": 336.34700000000004,
"QED": 0.572178467276757
} | C19H16N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c2ncccc12', '[3*]OC'] | [['[1*]C(=O)C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c2ncccc12', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2ncccc12', ['5', '16']], ['[1*]C(=O)C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=CC1=CCC[C@@H](C(=O)O)[C@]2(C1)Oc1ccc(O)cc1C2=O | {
"ESOL (logS)": -3.8132914,
"LogP": 1.7161000000000002,
"Molecular Weight": 302.28200000000004,
"QED": 0.8065991186638763
} | C16H14O6 | ['[15*][C@@H]1CCC=C(C=O)C[C@]12Oc1ccc(O)cc1C2=O', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@@H]1CCC=C(C=O)C[C@]12Oc1ccc(O)cc1C2=O', ['6', '15']]] |
CC1CC1CNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl | {
"ESOL (logS)": -6.361684,
"LogP": 1.6778,
"Molecular Weight": 337.85,
"QED": 0.8859953334230577
} | C12H16ClNO4S2 | ['[15*]C1CC1C', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl', ['5', '12']], ['[4*]C[8*]', '[15*]C1CC1C', ['8', '15']]] |
NS(=O)(=O)c1ccc(CNC(=O)CN(CC(=O)O)CC(=O)O)cc1 | {
"ESOL (logS)": -7.073514000000002,
"LogP": -1.5785999999999976,
"Molecular Weight": 359.36000000000007,
"QED": 0.4096173707652114
} | C13H17N3O7S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC(=O)O', '[4*]CC(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
CC1CCN(C(C)(C(=O)OC2CC[N+](C)(C)CC2)c2ccccc2)CC1 | {
"ESOL (logS)": -6.983001800000001,
"LogP": 3.415700000000002,
"Molecular Weight": 359.53400000000005,
"QED": 0.6093786457129478
} | C22H35N2O2+ | ['[5*]N1CCC(C)CC1', '[1*]C(=O)C([4*])([8*])C', '[3*]O[3*]', '[15*]C1CC[N+](C)(C)CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])([8*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CC[N+](C)(C)CC1', ['3', '15']], ['[1*]C(=O)C([4*])([8*])C', '[5*]N1CCC(C)CC1', ['4', '5']], ['[1*]C(=O)C([4*])([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CC[C@@](C)(CO)NC(=O)Nc1cc(Cl)ccc1OC[C@H]1CCCO1 | {
"ESOL (logS)": -8.774059000000001,
"LogP": 3.1803000000000017,
"Molecular Weight": 356.8500000000002,
"QED": 0.7006238913602802
} | C17H25ClN2O4 | ['[4*][C@@](C)(CC)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*][C@@](C)(CC)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[13*][C@H]1CCCO1', ... |
CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C)cc1 | {
"ESOL (logS)": -8.3897454,
"LogP": 2.22462,
"Molecular Weight": 434.55400000000014,
"QED": 0.5303223684590395
} | C23H30O6S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1cc([16*])c(C)cc1[16*]', '[13*][C@@H]1S[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[8*]CO', '[13*][C@@H]1S[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cc([16*])c(C)cc1[16*]... |
O=C(Cn1cc(Cl)c(=O)[nH]c1=O)N[C@@H](c1ccccc1)C1CCCC1 | {
"ESOL (logS)": -6.797090800000001,
"LogP": 2.2377000000000002,
"Molecular Weight": 361.8290000000002,
"QED": 0.8561373205051417
} | C18H20ClN3O3 | ['[1*]C(=O)C[8*]', '[9*]n1cc(Cl)c(=O)[nH]c1=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cc(Cl)c(=O)[nH]c1=O', ['8', '9']], ['[4*]C([8*])[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=CCN1C(=O)CS/C1=N\N=C\c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -6.3198952,
"LogP": 2.0461,
"Molecular Weight": 304.3310000000001,
"QED": 0.3602628061928115
} | C13H12N4O3S | ['[8*]CC=C', '[10*]N1C(=O)CS/C1=N\\N=C\\c1cccc([N+](=O)[O-])c1'] | [['[8*]CC=C', '[10*]N1C(=O)CS/C1=N\\N=C\\c1cccc([N+](=O)[O-])c1', ['8', '10']]] |
CCC(=O)NC1CCN(C(C)=O)CC1 | {
"ESOL (logS)": -2.6810541999999993,
"LogP": 0.5234999999999996,
"Molecular Weight": 198.26599999999996,
"QED": 0.7030658707808582
} | C10H18N2O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C(C)=O'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
Cc1nc(C)n(C2CCCN(C(=O)C3CCc4ccccc43)C2)n1 | {
"ESOL (logS)": -4.824170800000001,
"LogP": 2.7884400000000014,
"Molecular Weight": 324.42800000000005,
"QED": 0.8533647072463063
} | C19H24N4O | ['[9*]n1nc(C)nc1C', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C1CCc2ccccc21'] | [['[1*]C(=O)C1CCc2ccccc21', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[9*]n1nc(C)nc1C', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
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