smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc2ccccc2c1 | {
"ESOL (logS)": -8.605164400000003,
"LogP": 3.8980200000000034,
"Molecular Weight": 365.38900000000007,
"QED": 0.2860968087987756
} | C20H19N3O4 | ['[9*]n1c([N+](=O)[O-])cnc1C', '[4*]C(C)C[8*]', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2ccccc2c1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C[8*]', ['3', '4']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2ccccc2c1', ['7', '7']], ['[4*]C(C)C[8*]', '[9*]n1c([N+](=O)[O-])cnc1C', ['8', '9']]] |
CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C | {
"ESOL (logS)": -33.26454140000001,
"LogP": -4.986599999999986,
"Molecular Weight": 1753.8870000000004,
"QED": 0.00860897585977847
} | C81H112N18O26 | ['[1*]C(=O)CCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCO', '[5*]N[5*]', '[13*][C@@H]1NC(=O)CNC(=O)[C@@H]([15*])[C@@H](C)OC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)CNC(=O)[C@H]([13*])NC... | [['[1*]C(=O)CCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', ... |
CC[C@H](O[C@@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -8.2609414,
"LogP": 3.0544000000000002,
"Molecular Weight": 406.2370000000001,
"QED": 0.670085189390684
} | C17H18Cl2FNO5 | ['[4*][C@H]([8*])CC', '[3*]O[3*]', '[15*][C@@H]1C[C@@H]2[C@H]([C@@]1([15*])N)[C@]2([15*])F', '[6*]C(=O)O', '[6*]C(=O)O', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[3*]O[3*]', '[4*][C@H]([8*])CC', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@H]2[C@H]([C@@]1([15*])N)[C@]2([15*])F', ['3', '15']], ['[6*]C(=O)O', '[15*][C@@H]1C[C@@H]2[C@H]([C@@]1([15*])N)[C@]2([15*])F', ['6', '15']], ['[6*]C(=O)O', '[15*][C@@H]1C[C@@H]2[C@H]([C@@]1([15*])N)[C@]2([15*])F', ['6', '15']], ['[4*][C@H]... |
Cc1ccc(NC(=O)CSc2nn3cnnc3o2)cc1C | {
"ESOL (logS)": -5.4536636000000005,
"LogP": 2.06494,
"Molecular Weight": 303.3470000000001,
"QED": 0.7425857909681342
} | C13H13N5O2S | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nn2cnnc2o1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nn2cnnc2o1', ['11', '14']]] |
CC(C)[C@H](CO)NCc1nc(C2CCCN(C(=O)OC(C)(C)C)C2)ccc1F | {
"ESOL (logS)": -8.438488800000002,
"LogP": 3.4417000000000026,
"Molecular Weight": 395.5190000000001,
"QED": 0.7717773661842733
} | C21H34FN3O3 | ['[4*][C@@H](CO)C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc(F)c([14*])n1', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*][C@@H](CO)C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(F)c([14*])n1', ['8', '14']], ['[14*]c1ccc(F)c([14*])n1', '[5*]... |
CCNC(=O)Nc1ccc2ncc(-c3ccc(N)c(OC)c3)nc2n1 | {
"ESOL (logS)": -5.831020200000001,
"LogP": 2.4240000000000004,
"Molecular Weight": 338.37100000000004,
"QED": 0.6293515280799808
} | C17H18N6O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc2ncc([14*])nc2n1', '[16*]c1ccc(N)c([16*])c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(N)c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2ncc([14*])nc2n1', ['5', '14']], ['[14*]c1ccc2ncc([14*])nc2n1', '[16*]c1ccc(N)c([16*])c1', ['14', '16']]] |
CCN(C(=O)c1cnn(-c2ccccn2)c1C)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.876554400000002,
"LogP": 3.5206200000000027,
"Molecular Weight": 342.34900000000005,
"QED": 0.7288637988317621
} | C18H16F2N4O | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[14*]c1ccccn1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[14*]c1ccccn1', ['9', '14']]] |
CCS(=O)(=O)NCC(=O)N1CC=C(c2ccccc2Cl)CC1 | {
"ESOL (logS)": -6.595507600000001,
"LogP": 1.8950000000000005,
"Molecular Weight": 342.84800000000007,
"QED": 0.8882782095191007
} | C15H19ClN2O3S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CC=C(c2ccccc2Cl)CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC=C(c2ccccc2Cl)CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']]] |
O=C(NC1CCCCC1)c1ccc(OCc2cccnc2)cc1 | {
"ESOL (logS)": -7.5460144000000025,
"LogP": 3.723100000000003,
"Molecular Weight": 310.39700000000005,
"QED": 0.9153630513540923
} | C19H22N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COCCC1COC2(CCN(c3cccnc3)CC2)C1 | {
"ESOL (logS)": -5.820524000000001,
"LogP": 2.4936000000000007,
"Molecular Weight": 276.38000000000005,
"QED": 0.8460255455973652
} | C16H24N2O2 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCC2(CC1)CC([15*])CO2', '[16*]c1cccnc1'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N1CCC2(CC1)CC([15*])CO2', '[16*]c1cccnc1', ['5', '16']], ['[4*]CC[8*]', '[5*]N1CCC2(CC1)CC([15*])CO2', ['8', '15']]] |
CC(=O)OC1[C@@H](OC(C)=O)CO[C@H]1n1c(Br)nc2cc(Cl)c(Cl)cc21 | {
"ESOL (logS)": -6.604559600000003,
"LogP": 3.4978000000000025,
"Molecular Weight": 452.08800000000014,
"QED": 0.6641526389132797
} | C15H13BrCl2N2O5 | ['[1*]C(C)=O', '[3*]O[3*]', '[13*][C@@H]1OC[C@H]([15*])C1[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[9*]n1c(Br)nc2cc(Cl)c(Cl)cc21'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@H]([15*])C1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@H]([15*])C1[15*]', ['3', '15']], ['[9*]n1c(Br)nc2cc(Cl)c(Cl)cc21', '[13*][C@@H]1OC[C@H]([15*])C1[15*]', ['9', '13']]] |
COc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)c(OCCCN(C)C)c4)cc3)ccc2OC)c1 | {
"ESOL (logS)": -17.268490800000006,
"LogP": 7.093600000000008,
"Molecular Weight": 623.7940000000004,
"QED": 0.15946793329562325
} | C38H45N3O5 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[15*]C1CCN(C)CC1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N(C)C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCN(C)CC1', ['3', '15']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c... |
Cc1ccc(NC(=O)Cn2ncc(SCC(N)=O)c(Cl)c2=O)c(F)c1 | {
"ESOL (logS)": -7.120885599999999,
"LogP": 1.5603199999999997,
"Molecular Weight": 384.8200000000001,
"QED": 0.7347921681325582
} | C15H14ClFN4O3S | ['[16*]c1ccc(C)cc1F', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ncc([16*])c(Cl)c1=O', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ncc([16*])c(Cl)c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1ncc([16*])c(Cl)c1=O', ['11', '16']]] |
CC(OC(=O)CSc1nnnn1C)c1cnc2ccccc2c1 | {
"ESOL (logS)": -6.411711,
"LogP": 2.1548,
"Molecular Weight": 329.38500000000005,
"QED": 0.5236992660108203
} | C15H15N5O2S | ['[4*]C([8*])C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnnn1C', '[16*]c1cnc2ccccc2c1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C', '[16*]c1cnc2ccccc2c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
Cc1c(Cl)cccc1NC(=O)c1ncoc1-c1ccco1 | {
"ESOL (logS)": -6.220539000000001,
"LogP": 4.148720000000003,
"Molecular Weight": 302.717,
"QED": 0.7888725593190129
} | C15H11ClN2O3 | ['[16*]c1cccc(Cl)c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncoc1[14*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', ['6', '14']], ['[14*]c1ncoc1[14*]', '[14*]c1ccco1', ['14', '14']]] |
C=CCn1c(=O)n(C)c(=O)c2c(-c3ccc(OC)cc3)csc21 | {
"ESOL (logS)": -6.092715600000001,
"LogP": 2.6233000000000013,
"Molecular Weight": 328.39300000000003,
"QED": 0.6919232760757826
} | C17H16N2O3S | ['[8*]CC=C', '[9*]n1c(=O)n(C)c(=O)c2c([16*])csc21', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC=C', '[9*]n1c(=O)n(C)c(=O)c2c([16*])csc21', ['8', '9']], ['[9*]n1c(=O)n(C)c(=O)c2c([16*])csc21', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CC(C)C[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1 | {
"ESOL (logS)": -7.0452238,
"LogP": 2.0867999999999998,
"Molecular Weight": 297.82899999999995,
"QED": 0.844736884191408
} | C10H16ClNO3S2 | ['[4*][C@H](CO)CC(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)s1'] | [['[4*][C@H](CO)CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)s1', ['5', '12']]] |
Cc1cccc(NC(=O)Cc2c3cccccc-3[nH]c2=O)c1 | {
"ESOL (logS)": -5.4791672,
"LogP": 2.9693200000000006,
"Molecular Weight": 292.3380000000001,
"QED": 0.7793004709839491
} | C18H16N2O2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c2cccccc-2[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c2cccccc-2[nH]c1=O', ['8', '16']]] |
CCOc1ccccc1N1CCN(C(=O)NC2CCCCC2)CC1 | {
"ESOL (logS)": -6.638300000000003,
"LogP": 3.249600000000002,
"Molecular Weight": 331.4600000000002,
"QED": 0.9209910354834806
} | C19H29N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
COc1ccc2nc3nc(N4CCOCC4)[nH]c(=O)c3nc2c1 | {
"ESOL (logS)": -3.1828104,
"LogP": 0.7114999999999998,
"Molecular Weight": 313.317,
"QED": 0.6964086099735015
} | C15H15N5O3 | ['[3*]OC', '[14*]c1nc2nc3ccc([16*])cc3nc2c(=O)[nH]1', '[5*]N1CCOCC1'] | [['[3*]OC', '[14*]c1nc2nc3ccc([16*])cc3nc2c(=O)[nH]1', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1nc2nc3ccc([16*])cc3nc2c(=O)[nH]1', ['5', '14']]] |
CN(C(=O)OCc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -14.343189400000004,
"LogP": 5.214000000000006,
"Molecular Weight": 549.7370000000001,
"QED": 0.32831539521548436
} | C31H39N3O4S | ['[5*]N([5*])C', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[4*]CC[C@@H]([8*])C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[C@@H]([8*])C[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[C@@H]([8*])C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5... |
O=C(c1ccc(-c2ncccn2)cc1)N1CCCCc2ccccc21 | {
"ESOL (logS)": -5.764119600000003,
"LogP": 4.126700000000004,
"Molecular Weight": 329.403,
"QED": 0.7100906986729989
} | C21H19N3O | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1ncccn1', '[5*]N1CCCCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCCCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1ncccn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc(-c2nc(C(=O)N3CCNC(CCO)C3)sc2-c2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -9.311237800000002,
"LogP": 3.290700000000002,
"Molecular Weight": 453.56400000000014,
"QED": 0.5712441468180187
} | C24H27N3O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc([14*])c([14*])s1', '[1*]C([6*])=O', '[5*]N1CCNC([13*])C1', '[8*]CCO', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCNC([13*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[8*]CCO', '[5*]N1CCNC([13*])C1', ['8', '13']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc([16*])cc1', [... |
C=CCNc1cc(=O)n(C)c(=O)n1Cc1cc(C)cc(C)c1 | {
"ESOL (logS)": -6.1404440000000005,
"LogP": 1.8100399999999994,
"Molecular Weight": 299.374,
"QED": 0.856749611236778
} | C17H21N3O2 | ['[4*]CC=C', '[5*]N[5*]', '[9*]n1c([14*])cc(=O)n(C)c1=O', '[8*]C[8*]', '[16*]c1cc(C)cc(C)c1'] | [['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])cc(=O)n(C)c1=O', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])cc(=O)n(C)c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc(C)cc(C)c1', ['8', '16']]] |
Cc1csc(NC(=O)c2csc(NCC3CCCO3)n2)n1 | {
"ESOL (logS)": -6.690740800000001,
"LogP": 2.751220000000001,
"Molecular Weight": 324.4310000000001,
"QED": 0.8842335179927924
} | C13H16N4O2S2 | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Cc1ccc(OCCCSc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)cc1C | {
"ESOL (logS)": -10.929126000000004,
"LogP": 5.560140000000005,
"Molecular Weight": 462.6190000000002,
"QED": 0.2875170648521996
} | C26H30N4O2S | ['[16*]c1ccc(C)c(C)c1', '[3*]O[3*]', '[4*]CCC[4*]', '[11*]S[11*]', '[14*]c1nc([14*])n2[nH]c(=O)cc2n1', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c(C)c1', ['3', '16']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])n2[nH]c(=O)cc2n1', ['11', '14']], ['[14*]c1nc([14*])n2[nH]c(=O)cc2n1', '[16*]c1ccc([16*])cc1'... |
CN(C)CC(O)c1cc2ccccc2c2ccccc12.Cl | {
"ESOL (logS)": -6.2594394000000015,
"LogP": 4.009800000000004,
"Molecular Weight": 301.81699999999995,
"QED": 0.7389358196312878
} | C18H20ClNO | ['[5*]N(C)C', '[4*]CC([8*])O', '[16*]c1cc2ccccc2c2ccccc12', 'Cl'] | [['[4*]CC([8*])O', '[5*]N(C)C', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1cc2ccccc2c2ccccc12', ['8', '16']]] |
CCc1nc(NC(=O)C(C)n2ccnc2)sc1C | {
"ESOL (logS)": -5.5613704,
"LogP": 2.41012,
"Molecular Weight": 264.35400000000004,
"QED": 0.922144702381829
} | C12H16N4OS | ['[8*]CC', '[14*]c1nc([14*])c(C)s1', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[9*]n1ccnc1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c(C)s1', ['5', '14']], ['[1*]C(=O)C([8*])C', '[9*]n1ccnc1', ['8', '9']], ['[8*]CC', '[14*]c1nc([14*])c(C)s1', ['8', '14']]] |
Cc1cc2cc(CCNC(=O)c3cccs3)c(O)nc2cc1C | {
"ESOL (logS)": -6.690291400000001,
"LogP": 3.5912400000000018,
"Molecular Weight": 326.4210000000001,
"QED": 0.7699772244408182
} | C18H18N2O2S | ['[16*]c1cc2cc(C)c(C)cc2nc1O', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1cc2cc(C)c(C)cc2nc1O', ['8', '16']]] |
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(C)(C)C | {
"ESOL (logS)": -22.843537399999995,
"LogP": 2.3546000000000076,
"Molecular Weight": 798.0869999999993,
"QED": 0.05700125952608628
} | C42H71N9O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[4*]C[C@@H](N)CCCCN'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4... |
CCCNC(=O)C(C)Sc1nc2c(cc1C#N)CCCC2 | {
"ESOL (logS)": -6.879766600000002,
"LogP": 2.8388800000000014,
"Molecular Weight": 303.43100000000015,
"QED": 0.8494710123183272
} | C16H21N3OS | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nc2c(cc1C#N)CCCC2'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2c(cc1C#N)CCCC2', ['11', '14']]] |
Nc1cc(Br)ccc1-c1nnc2n1CCCCC2 | {
"ESOL (logS)": -4.054815000000002,
"LogP": 3.0162000000000013,
"Molecular Weight": 307.19500000000016,
"QED": 0.8239814341612672
} | C13H15BrN4 | ['[16*]c1ccc(Br)cc1N', '[14*]c1nnc2n1CCCCC2'] | [['[14*]c1nnc2n1CCCCC2', '[16*]c1ccc(Br)cc1N', ['14', '16']]] |
CCc1noc(CC)c1CNC(=O)c1cccc(S(C)(=O)=O)c1 | {
"ESOL (logS)": -7.3134876,
"LogP": 2.1329000000000002,
"Molecular Weight": 336.41300000000007,
"QED": 0.8726842972180614
} | C16H20N2O4S | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(S(C)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(S(C)(=O)=O)c1', ['6', '16']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']]] |
COc1ccc(-c2noc(CNC(=O)C(C)C)n2)cc1OC | {
"ESOL (logS)": -6.9874507999999995,
"LogP": 2.026,
"Molecular Weight": 305.33400000000006,
"QED": 0.8784071291334562
} | C15H19N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)C', '[3*]OC'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
Cn1c2cc(Cl)ncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 | {
"ESOL (logS)": -7.552050200000002,
"LogP": 3.812800000000002,
"Molecular Weight": 442.90100000000024,
"QED": 0.4497192427221195
} | C22H21ClF2N6 | ['[14*]c1ncnc2c3cnc(Cl)cc3n(C)c12', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc2c3cnc(Cl)cc3n(C)c12', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)/C=C/CN2CCOCC2)C1 | {
"ESOL (logS)": -10.175179000000004,
"LogP": 3.9197000000000024,
"Molecular Weight": 539.6400000000003,
"QED": 0.35196329782567226
} | C30H33N7O3 | ['[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CCC[C@@H]([15*])C1', '[1*]C(=O)C=[7*]', '[4*]CC=[7*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC=[7*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C=[7*]', '[4*]CC=[7*]', ['7', '7']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[5*]N1CCC[C@@H]([15*])C1', ['9', '1... |
COc1c(C2CCCN2Cc2cc(C)no2)c(C)nn1C | {
"ESOL (logS)": -5.697778600000001,
"LogP": 2.3706400000000007,
"Molecular Weight": 290.367,
"QED": 0.8649721992593522
} | C15H22N4O2 | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[14*]c1cc(C)no1'] | [['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(C)no1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1c([16*])c(C)nn1C', ['13', '16']]] |
COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)C(C(=O)NCC2CCCO2)c2ccc(C)o2)cc1 | {
"ESOL (logS)": -13.369740800000006,
"LogP": 5.2706200000000045,
"Molecular Weight": 527.6210000000004,
"QED": 0.2929010664066244
} | C31H33N3O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])[nH]1', '[16*]c1ccccc1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[14*]c1ccc(C)o1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1... |
CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](CO)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C | {
"ESOL (logS)": -21.905034600000004,
"LogP": 5.312800000000004,
"Molecular Weight": 780.9630000000001,
"QED": 0.06997854314397707
} | C45H56N4O8 | ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](C[8*])[C@@H](O)[C@H](CO)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '... |
CCc1ccccc1NC(=O)CN1CCN(C(=O)C2CCCC2)CC1 | {
"ESOL (logS)": -6.994317200000001,
"LogP": 2.5219000000000005,
"Molecular Weight": 343.4710000000002,
"QED": 0.8937303382721039
} | C20H29N3O2 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(=O)Nc1nnc(SCCc2ncc(-c3ccccc3)o2)s1 | {
"ESOL (logS)": -8.096278400000001,
"LogP": 3.4863000000000017,
"Molecular Weight": 346.437,
"QED": 0.5434571059377402
} | C15H14N4O2S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]CC[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]CC[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(C)cc1C(O)CN1CCN(C(=O)C(C)C)CC1 | {
"ESOL (logS)": -6.354133200000001,
"LogP": 1.8372199999999999,
"Molecular Weight": 320.4330000000001,
"QED": 0.8992972573078888
} | C18H28N2O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]CC([8*])O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]CC([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
CCC(C)Nc1nc(-c2ccc(=O)n(CC(C)C)n2)cs1 | {
"ESOL (logS)": -7.754813,
"LogP": 3.233200000000002,
"Molecular Weight": 306.435,
"QED": 0.8898318196585203
} | C15H22N4OS | ['[4*]C(C)CC', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[9*]n1nc([14*])ccc1=O', '[8*]CC(C)C'] | [['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]CC(C)C', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[14*]c1csc([14*])n1', '[9*]n1nc([14*])ccc1=O', ['14', '14']]] |
FC(F)(F)Oc1cccc(-c2cnc3ccc(NCCc4cccnc4)nn23)c1 | {
"ESOL (logS)": -9.031166200000003,
"LogP": 4.344500000000004,
"Molecular Weight": 399.37600000000015,
"QED": 0.5224630613903882
} | C20H16F3N5O | ['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', '[14*]c1ccc2ncc([14*])n2n1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccnc1'] | [['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2ncc([14*])n2n1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1ccc2ncc([14*])n2n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1cc(C(=O)NCC2CCCO2)c2ccccc2n1 | {
"ESOL (logS)": -5.016831,
"LogP": 2.45202,
"Molecular Weight": 270.332,
"QED": 0.9317101606683599
} | C16H18N2O2 | ['[16*]c1cc(C)nc2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2ccccc12', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
O=C(NCCCCC1CN(C(=O)c2ccccc2)C1)N1Cc2ccccc2C1 | {
"ESOL (logS)": -8.724634600000002,
"LogP": 3.6543000000000028,
"Molecular Weight": 377.4880000000002,
"QED": 0.7814304066320894
} | C23H27N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCC[8*]', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1Cc2ccccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]CCCC[8*]', '[5*]N1CC([15*])C1', ['8', '15']]] |
CCCCCCCCCCCCCCCCN(C(C)=O)c1ccc(COC(C)=O)cc1 | {
"ESOL (logS)": -20.416155200000006,
"LogP": 7.583900000000009,
"Molecular Weight": 431.6610000000002,
"QED": 0.1776420766697052
} | C27H45NO3 | ['[4*]CCCCCCCCCCCCCCCC', '[5*]N([5*])[5*]', '[1*]C(C)=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCCCCCCCCCCCCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCn1c(N)nc2cc(C(=O)NCCS(=O)(=O)NC)cnc21 | {
"ESOL (logS)": -5.210380400000001,
"LogP": -0.6875999999999989,
"Molecular Weight": 326.38200000000006,
"QED": 0.6436809468335558
} | C12H18N6O3S | ['[8*]CC', '[9*]n1c(N)nc2cc([16*])cnc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCS([12*])(=O)=O', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCS([12*])(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[9*]n1c(N)nc2cc([16*])cnc21', ['6', '16']], ['[8*]CC', '[9*]n1c(N)nc2cc([16*])cnc21', ['8', '9']]] |
Cc1ccc(N2CCN(Cc3cc(N(C)CCN(C)C)ccc3C#N)CC2)cc1 | {
"ESOL (logS)": -9.125311600000002,
"LogP": 3.186700000000002,
"Molecular Weight": 391.56300000000016,
"QED": 0.7245444348235376
} | C24H33N5 | ['[16*]c1ccc(C)cc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(C#N)c([16*])c1', '[5*]N([5*])C', '[4*]CC[4*]', '[5*]N(C)C'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccc(C#N)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)c([16*])c1', ['8', '16']]] |
CCc1nc(C(C)NC(=O)NC(C)c2cn(C)nc2C)cs1 | {
"ESOL (logS)": -6.878346600000002,
"LogP": 2.868820000000002,
"Molecular Weight": 321.45000000000005,
"QED": 0.8892393743222856
} | C15H23N5OS | ['[8*]CC', '[14*]c1csc([14*])n1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cn(C)nc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1cn(C)nc1C', ['8', ... |
Cc1ccccc1OP(=O)(Oc1ccccc1C)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 | {
"ESOL (logS)": -14.398832000000006,
"LogP": 7.252940000000008,
"Molecular Weight": 481.5290000000003,
"QED": 0.30873838465361636
} | C27H32NO5P | ['[16*]c1ccccc1C', '[3*]OP(=O)(O[3*])[C@H]([4*])CC(C)C', '[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O[3*])[C@H]([4*])CC(C)C', '[16*]c1ccccc1C', ['3', '16']], ['[3*]OP(=O)(O[3*])[C@H]([4*])CC(C)C', '[16*]c1ccccc1C', ['3', '16']], ['[3*]OP(=O)(O[3*])[C@H]([4*])CC(C)C', '[5*]N[5*]... |
CC(C)(C)c1n[nH]cc1CNc1ccc(N2CCCC2=O)c(F)c1 | {
"ESOL (logS)": -6.777199400000002,
"LogP": 3.585200000000002,
"Molecular Weight": 330.4070000000001,
"QED": 0.9005073508265089
} | C18H23FN4O | ['[8*]C(C)(C)C', '[14*]c1n[nH]cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[10*]N1CCCC1=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[8*]C(C)(C)C', '[14*]c1n[nH]cc1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])c(F)c1', ['10', '16']]] |
Cc1noc(C)c1NS(=O)(=O)N1CCCCCC1 | {
"ESOL (logS)": -4.5740278,
"LogP": 1.8241399999999999,
"Molecular Weight": 273.358,
"QED": 0.9111748542243342
} | C11H19N3O3S | ['[16*]c1c(C)noc1C', '[5*]NS(=O)(=O)N1CCCCCC1'] | [['[5*]NS(=O)(=O)N1CCCCCC1', '[16*]c1c(C)noc1C', ['5', '16']]] |
Cc1nn(C)c(C)c1CNC(=O)Cn1ncc2ccccc2c1=O | {
"ESOL (logS)": -5.0251476,
"LogP": 1.0632399999999993,
"Molecular Weight": 325.37200000000007,
"QED": 0.7775921468149742
} | C17H19N5O2 | ['[16*]c1c(C)nn(C)c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
CC1(C)CN(C(=O)Cc2cccc3cccnc23)C1(C)C | {
"ESOL (logS)": -5.096108400000002,
"LogP": 3.4243000000000023,
"Molecular Weight": 282.38700000000006,
"QED": 0.8452515790225908
} | C18H22N2O | ['[5*]N1CC(C)(C)C1(C)C', '[1*]C(=O)C[8*]', '[16*]c1cccc2cccnc12'] | [['[1*]C(=O)C[8*]', '[5*]N1CC(C)(C)C1(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
CCCC(C)N1CC(c2nc(-c3ccc(OC)nc3)no2)CC1=O | {
"ESOL (logS)": -7.598566600000001,
"LogP": 2.6447000000000003,
"Molecular Weight": 330.3880000000001,
"QED": 0.8096941294499788
} | C17H22N4O3 | ['[8*]C(C)CCC', '[10*]N1CC([15*])CC1=O', '[14*]c1noc([14*])n1', '[14*]c1ccc([16*])cn1', '[3*]OC'] | [['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[8*]C(C)CCC', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[14*]c1noc([14*])n1', '[10*]N1CC([15*])CC1=O', ['14', '15']], ['[14*]c1noc([14*])n1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
Fc1ccc(C2NCCc3ccc4c(c32)OCO4)nc1 | {
"ESOL (logS)": -3.3143648,
"LogP": 2.1845,
"Molecular Weight": 272.279,
"QED": 0.8638606310306695
} | C15H13FN2O2 | ['Fc1ccc(C2NCCc3ccc4c(c32)OCO4)nc1'] | [] |
COc1ccc(N2CC[N+]3(CCN(C)CC3)CC2)cc1 | {
"ESOL (logS)": -3.6404667999999996,
"LogP": 1.2773999999999999,
"Molecular Weight": 276.40399999999994,
"QED": 0.7568868632660279
} | C16H26N3O+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CC[N+]2(CC1)CCN(C)CC2'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CC[N+]2(CC1)CCN(C)CC2', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
Cc1noc(C)c1CN(C)C(=O)C(C)Oc1ccc(F)c(F)c1 | {
"ESOL (logS)": -7.174017600000001,
"LogP": 2.995540000000002,
"Molecular Weight": 324.327,
"QED": 0.8482696849439131
} | C16H18F2N2O3 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1ccc(Cl)c(Cn2cnc3c(cnn3C(C)(C)C)c2=O)c1F | {
"ESOL (logS)": -5.3558644000000015,
"LogP": 3.4972200000000013,
"Molecular Weight": 348.80900000000014,
"QED": 0.7119106719360114
} | C17H18ClFN4O | ['[16*]c1c(Cl)ccc(C)c1F', '[8*]C[8*]', '[9*]n1cnc2c(cnn2[9*])c1=O', '[8*]C(C)(C)C'] | [['[8*]C[8*]', '[9*]n1cnc2c(cnn2[9*])c1=O', ['8', '9']], ['[8*]C(C)(C)C', '[9*]n1cnc2c(cnn2[9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(Cl)ccc(C)c1F', ['8', '16']]] |
CCn1ncc(Br)c1-c1nn2c(C)nnc2s1 | {
"ESOL (logS)": -4.1480163999999995,
"LogP": 2.1401199999999996,
"Molecular Weight": 313.184,
"QED": 0.7270926387802144
} | C9H9BrN6S | ['[8*]CC', '[9*]n1ncc(Br)c1[14*]', '[14*]c1nn2c(C)nnc2s1'] | [['[8*]CC', '[9*]n1ncc(Br)c1[14*]', ['8', '9']], ['[9*]n1ncc(Br)c1[14*]', '[14*]c1nn2c(C)nnc2s1', ['14', '14']]] |
CCOC(=O)c1c(N)nn(C(=O)C(C)(C)C)c1-c1ccccc1 | {
"ESOL (logS)": -5.4403516000000005,
"LogP": 2.995300000000001,
"Molecular Weight": 315.373,
"QED": 0.8797513203046822
} | C17H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1c([16*])c(N)nn1C(=O)C(C)(C)C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1c([16*])c(N)nn1C(=O)C(C)(C)C', ['6', '16']], ['[14*]c1c([16*])c(N)nn1C(=O)C(C)(C)C', '[16*]c1ccccc1', ['14', '16']]] |
CS(=O)(=O)NC(=O)C1CCN(c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)CC1 | {
"ESOL (logS)": -8.6596626,
"LogP": 2.5767000000000007,
"Molecular Weight": 561.6680000000001,
"QED": 0.378492667628022
} | C28H31N7O4S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[7*]=Cc1nc2c([16*])ccnn2c1[14*]', '[7*]=Cc1ccc2ccccc2n1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCC([15*])CC1', '[7*]=Cc1nc2c([16*])ccnn2c1[14*]', ['5', '14']], ['[5*]N1CCOCC1', '[7*]=Cc1nc2c([16*])ccnn2c1[14*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[7*]=Cc1nc2c([16*])ccnn2c1[14*]'... |
CC(=O)[C@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1 | {
"ESOL (logS)": -3.9744956,
"LogP": 2.0633,
"Molecular Weight": 314.293,
"QED": 0.7330391624406282
} | C17H14O6 | ['[6*]C(C)=O', '[13*][C@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1'] | [['[6*]C(C)=O', '[13*][C@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1', ['6', '13']]] |
Cc1nc(-c2ccc(NC(=O)Nc3cn[nH]c3)cc2)cs1 | {
"ESOL (logS)": -5.6499664,
"LogP": 3.485620000000001,
"Molecular Weight": 299.35900000000004,
"QED": 0.6920306161837091
} | C14H13N5OS | ['[14*]c1csc(C)n1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[14*]c1csc(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
N#C/C=C(/NC(=O)Nc1ccccc1)N1CCCC1 | {
"ESOL (logS)": -4.7485102,
"LogP": 2.2688800000000002,
"Molecular Weight": 256.30899999999997,
"QED": 0.815064260583961
} | C14H16N4O | ['[5*]N/C(=C/C#N)N1CCCC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N/C(=C/C#N)N1CCCC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COc1cc(-c2cnc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC | {
"ESOL (logS)": -9.639408000000003,
"LogP": 4.462000000000003,
"Molecular Weight": 485.54000000000036,
"QED": 0.39870187160193954
} | C28H27N3O5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1cnc2cccc([16*])c2n1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCOCC1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cnc2cccc([16*])c2n... |
Cc1ccc(C(=O)c2ncc[nH]2)cc1 | {
"ESOL (logS)": -3.5044724000000005,
"LogP": 1.94912,
"Molecular Weight": 186.21400000000006,
"QED": 0.7284024134915648
} | C11H10N2O | ['[16*]c1ccc(C)cc1', '[6*]C([6*])=O', '[14*]c1ncc[nH]1'] | [['[6*]C([6*])=O', '[14*]c1ncc[nH]1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -9.653218800000001,
"LogP": 2.7253,
"Molecular Weight": 425.52900000000017,
"QED": 0.6038244799344687
} | C24H31N3O4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@]([4*])(C)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C(C[8*])C(N)=O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@]([4*])(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@]([4*])(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@]([4*])(C... |
CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@H](N)CCCN=C(N)N)C(N)=O | {
"ESOL (logS)": -34.825543399999994,
"LogP": -3.7110000000000074,
"Molecular Weight": 1347.6570000000004,
"QED": 0.017272661617000966
} | C63H98N18O13S | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O... | [['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]'... |
COc1ccc2nc(SC(C)C(=O)NC(C)C)[nH]c2c1 | {
"ESOL (logS)": -6.5863514,
"LogP": 2.5766999999999998,
"Molecular Weight": 293.392,
"QED": 0.8315200093530444
} | C14H19N3O2S | ['[3*]OC', '[14*]c1nc2ccc([16*])cc2[nH]1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2[nH]1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['11', '14']]] |
O=C(N1CCC2(CC1)OCCCC2O)C1(c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -5.054702600000001,
"LogP": 2.9041000000000006,
"Molecular Weight": 349.85800000000006,
"QED": 0.8927483025890612
} | C19H24ClNO3 | ['[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCCC2O', '[15*]C1([15*])CC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCCC2O', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
O=C(Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)c1cccc(F)c1F | {
"ESOL (logS)": -8.759813800000002,
"LogP": 5.633900000000003,
"Molecular Weight": 431.3640000000001,
"QED": 0.4257186935410662
} | C22H14F5N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nc([14*])c2ccccc21', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1cccc(F)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])c2ccccc21', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1F', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc([14*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
OC[C@@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -4.1850086,
"LogP": 0.18139999999999967,
"Molecular Weight": 343.3430000000001,
"QED": 0.5285991360814881
} | C16H17N5O4 | ['[8*]CO', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]CO', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
CC(=O)NCCn1ncc2c(NCc3ccco3)ncnc21 | {
"ESOL (logS)": -6.283521399999999,
"LogP": 1.1674999999999993,
"Molecular Weight": 300.32200000000006,
"QED": 0.7088333526085381
} | C14H16N6O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ncc2c([14*])ncnc21', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc2c([14*])ncnc21', ['5', '14']], ['[4*]CC[8*]', '[9*]n1ncc2c([14*])ncnc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cc1cc2c(c(N)n1)c(=O)oc1ccccc12 | {
"ESOL (logS)": -2.3187036,
"LogP": 2.23182,
"Molecular Weight": 226.235,
"QED": 0.47110454163645105
} | C13H10N2O2 | ['Cc1cc2c(c(N)n1)c(=O)oc1ccccc12'] | [] |
O=[N+]([O-])c1ccc(C2=NOC3CCCC23)c(C(F)(F)F)c1 | {
"ESOL (logS)": -5.1329212,
"LogP": 3.516600000000002,
"Molecular Weight": 300.23599999999993,
"QED": 0.6197807294402233
} | C13H11F3N2O3 | ['[16*]c1cc([N+](=O)[O-])ccc1C1=NOC2CCCC12', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cc([N+](=O)[O-])ccc1C1=NOC2CCCC12', ['8', '16']]] |
COc1cc(-c2coc3cc(O)cc(OC)c3c2=O)ccc1O | {
"ESOL (logS)": -5.300308600000001,
"LogP": 2.888400000000002,
"Molecular Weight": 314.293,
"QED": 0.7724597953185254
} | C17H14O6 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[16*]c1coc2cc(O)cc([16*])c2c1=O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1coc2cc(O)cc([16*])c2c1=O', ['3', '16']], ['[16*]c1ccc(O)c([16*])c1', '[16*]c1coc2cc(O)cc([16*])c2c1=O', ['16', '16']]] |
CC(c1ccccc1Cl)n1c(N)cc(=O)[nH]c1=O | {
"ESOL (logS)": -3.4416849999999997,
"LogP": 1.3815000000000002,
"Molecular Weight": 265.7,
"QED": 0.8607624969265225
} | C12H12ClN3O2 | ['[8*]C([8*])C', '[16*]c1ccccc1Cl', '[9*]n1c(N)cc(=O)[nH]c1=O'] | [['[8*]C([8*])C', '[9*]n1c(N)cc(=O)[nH]c1=O', ['8', '9']], ['[8*]C([8*])C', '[16*]c1ccccc1Cl', ['8', '16']]] |
CCOC(=O)Cc1ccccc1NC(=O)c1cscn1 | {
"ESOL (logS)": -6.5197628000000005,
"LogP": 2.5010000000000003,
"Molecular Weight": 290.344,
"QED": 0.8590474157738738
} | C14H14N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cscn1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC1OC(=O)c2cc3cc(OCc4cccc(C5(O)CCOCC5)c4)ccc3c(-c3ccccc3)c21 | {
"ESOL (logS)": -10.102048000000005,
"LogP": 6.315200000000006,
"Molecular Weight": 480.5600000000003,
"QED": 0.33898299970049167
} | C31H28O5 | ['[16*]c1ccc2c([16*])c3c(cc2c1)C(=O)OC3C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[15*]C1(O)CCOCC1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])c3c(cc2c1)C(=O)OC3C', ['3', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[15*]C1(O)CCOCC1', '[16*]c1cccc([16*])c1', ['15', '16']], ['[16*]c1ccc2c([16*])c3c(cc2c1)C(=O)OC3C', '[16*]c1ccccc1', ['16', '16']]] |
CCCOc1ccc(N2C(=O)CC(NCC#N)C2=O)cc1 | {
"ESOL (logS)": -6.4342802,
"LogP": 1.22048,
"Molecular Weight": 287.31899999999996,
"QED": 0.6281052711705707
} | C15H17N3O3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)CC([15*])C1=O', '[5*]N[5*]', '[4*]CC#N'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1C(=O)CC([15*])C1=O', ['5', '15']], ['[10*]N1C(=O)CC([15*])C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CCC(C)C(=O)NCC(=O)NC(C)c1sc(C)nc1C | {
"ESOL (logS)": -7.050675999999999,
"LogP": 2.0994399999999995,
"Molecular Weight": 297.42400000000004,
"QED": 0.8444284877033711
} | C14H23N3O2S | ['[1*]C(=O)C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1sc(C)nc1C'] | [['[1*]C(=O)C(C)CC', '[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']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1sc(C)nc1C', ['8', '14']]] |
CC(C)c1nnc2ccc(Sc3ccc(Cl)cc3Cl)cn12.Cl | {
"ESOL (logS)": -7.730763800000001,
"LogP": 5.732500000000003,
"Molecular Weight": 374.724,
"QED": 0.5859373260743918
} | C15H14Cl3N3S | ['[8*]C(C)C', '[14*]c1nnc2ccc([16*])cn12', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1Cl', 'Cl'] | [['[8*]C(C)C', '[14*]c1nnc2ccc([16*])cn12', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc2ccc([16*])cn12', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1Cl', ['11', '16']]] |
CN(C)[C@@H]1CCN(c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)C1 | {
"ESOL (logS)": -7.679894400000002,
"LogP": 2.699600000000001,
"Molecular Weight": 478.5720000000003,
"QED": 0.5586890922225974
} | C26H31FN6O2 | ['[5*]N(C)C', '[5*]N1CC[C@@H]([15*])C1', '[16*]c1ccc([16*])cc1', '[5*]N1CCO[C@@H]([13*])C1', '[14*]c1cc(=O)n(C)c([14*])n1', '[16*]c1ccncc1F'] | [['[5*]N1CCO[C@@H]([13*])C1', '[14*]c1cc(=O)n(C)c([14*])n1', ['5', '14']], ['[5*]N1CC[C@@H]([15*])C1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N(C)C', '[5*]N1CC[C@@H]([15*])C1', ['5', '15']], ['[5*]N1CCO[C@@H]([13*])C1', '[16*]c1ccc([16*])cc1', ['13', '16']], ['[14*]c1cc(=O)n(C)c([14*])n1', '[16*]c1ccncc1F', ['14',... |
CCC(C(=O)N1CCC(N2CCN(CC)C2=O)CC1)c1ccccc1 | {
"ESOL (logS)": -7.382601200000001,
"LogP": 2.928700000000001,
"Molecular Weight": 343.471,
"QED": 0.8249664194661528
} | C20H29N3O2 | ['[1*]C(=O)C([8*])CC', '[5*]N1CCC([15*])CC1', '[10*]N1CCN([10*])C1=O', '[8*]CC', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])CC', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[8*]CC', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[1*]C(=O)C([8*])CC', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1CCN([10*])C1=O', '[5*]N1CCC([15*])CC1', ['10', '15']]] |
CC(C)(C)c1nc(CNC(=O)c2ccc(-n3ccnn3)cc2)no1 | {
"ESOL (logS)": -5.478446,
"LogP": 1.8777999999999997,
"Molecular Weight": 326.36000000000007,
"QED": 0.7856931405228942
} | C16H18N6O2 | ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCOC(=O)N1CCC(NC(=O)c2ccccc2Cl)CC1 | {
"ESOL (logS)": -5.417983200000002,
"LogP": 2.6907000000000005,
"Molecular Weight": 310.7810000000001,
"QED": 0.9335274859785156
} | C15H19ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
NC(=O)[C@@H]1CCCN(C(=O)[C@@H]2COc3ccc(F)cc3C2)C1 | {
"ESOL (logS)": -3.6487304000000003,
"LogP": 1.1006999999999996,
"Molecular Weight": 306.3370000000001,
"QED": 0.8890752473489587
} | C16H19FN2O3 | ['[6*]C(N)=O', '[5*]N1CCC[C@@H]([15*])C1', '[1*]C([6*])=O', '[15*][C@@H]1COc2ccc(F)cc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC[C@@H]([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1COc2ccc(F)cc2C1', ['6', '15']]] |
CN(Cc1nccn1Cc1ccccc1)C(=O)c1ccc(C(N)=O)cc1 | {
"ESOL (logS)": -7.5606922,
"LogP": 2.3025,
"Molecular Weight": 348.4060000000001,
"QED": 0.7420343357798633
} | C20H20N4O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc... |
Cc1c(CCO)nnn1-c1nc2c(s1)CCCC2 | {
"ESOL (logS)": -4.1478614,
"LogP": 1.44582,
"Molecular Weight": 264.354,
"QED": 0.9109550862269058
} | C12H16N4OS | ['[9*]n1nnc([14*])c1C', '[8*]CCO', '[14*]c1nc2c(s1)CCCC2'] | [['[8*]CCO', '[9*]n1nnc([14*])c1C', ['8', '14']], ['[9*]n1nnc([14*])c1C', '[14*]c1nc2c(s1)CCCC2', ['9', '14']]] |
CCN1CCN(C2CCN(Cc3nc(C4CC4)no3)CC2)C1=O | {
"ESOL (logS)": -6.241742800000001,
"LogP": 1.6688999999999996,
"Molecular Weight": 319.4090000000001,
"QED": 0.8257689141589999
} | C16H25N5O2 | ['[8*]CC', '[10*]N1CCN([10*])C1=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]CC', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[10*]N1CCN([10*])C1=O', '[5*]N1CCC([15*])CC1', ['10', '15']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CC1CCN(C(=O)Cn2c(S(C)(=O)=O)nc3ccccc32)CC1 | {
"ESOL (logS)": -4.8795888000000005,
"LogP": 1.6983,
"Molecular Weight": 335.4290000000001,
"QED": 0.8556902687141502
} | C16H21N3O3S | ['[5*]N1CCC(C)CC1', '[1*]C(=O)C[8*]', '[9*]n1c(S(C)(=O)=O)nc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(S(C)(=O)=O)nc2ccccc21', ['8', '9']]] |
O=C1Nc2c(COc3ccccc3)ccnc2N(C2CC2)c2ncccc21 | {
"ESOL (logS)": -7.096820200000003,
"LogP": 3.921800000000003,
"Molecular Weight": 358.4010000000002,
"QED": 0.7655269219390756
} | C21H18N4O2 | ['[5*]N1c2ncccc2C(=O)Nc2c([16*])ccnc21', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N1c2ncccc2C(=O)Nc2c([16*])ccnc21', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[5*]N1c2ncccc2C(=O)Nc2c([16*])ccnc21', ['8', '16']]] |
O=C(Nc1ccc(-n2ccnc2)nc1)c1cccc2ccccc12 | {
"ESOL (logS)": -5.992821600000002,
"LogP": 3.6728000000000023,
"Molecular Weight": 314.34800000000007,
"QED": 0.6274040910881504
} | C19H14N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[9*]n1ccnc1', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']], ['[9*]n1ccnc1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
CC(C)C(=O)N1CCCC1C(=O)Nc1cccn(C)c1=O | {
"ESOL (logS)": -4.1479802,
"LogP": 0.9708000000000001,
"Molecular Weight": 291.3510000000001,
"QED": 0.9017659287818992
} | C15H21N3O3 | ['[1*]C(=O)C(C)C', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccn(C)c1=O'] | [['[1*]C(=O)C(C)C', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccn(C)c1=O', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
O=C(O)c1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -5.988854800000001,
"LogP": 2.5409000000000006,
"Molecular Weight": 309.3690000000001,
"QED": 0.881926447523614
} | C18H19N3O2 | ['[6*]C(=O)O', '[5*]N1CCN(/N=C/c2ccc([16*])cc2)CC1', '[16*]c1ccccc1'] | [['[5*]N1CCN(/N=C/c2ccc([16*])cc2)CC1', '[16*]c1ccccc1', ['5', '16']], ['[6*]C(=O)O', '[5*]N1CCN(/N=C/c2ccc([16*])cc2)CC1', ['6', '16']]] |
C[C@]1(F)C[C@@](N)(C(=O)O)C1 | {
"ESOL (logS)": -1.4113388,
"LogP": 0.29050000000000004,
"Molecular Weight": 147.149,
"QED": 0.5599457961928991
} | C6H10FNO2 | ['[15*][C@]1(N)C[C@](C)(F)C1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@]1(N)C[C@](C)(F)C1', ['6', '15']]] |
c1ccc([C@@H]2C[C@H](NC[C@@H]3CN(C4CC4)CCO3)c3ccccc3O2)cc1 | {
"ESOL (logS)": -7.803540800000001,
"LogP": 3.7043000000000026,
"Molecular Weight": 364.48900000000003,
"QED": 0.8770519109238712
} | C23H28N2O2 | ['[16*]c1ccccc1', '[5*]N[C@H]1C[C@@H]([13*])Oc2ccccc21', '[4*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[C@H]1C[C@@H]([13*])Oc2ccccc21', ['4', '5']], ['[5*]N1CCO[C@H]([13*])C1', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', ['8', '13']], ['[5*]N[C@H]1C[C@@H]([13*])Oc2ccccc21', '[16*]c1ccccc1', ['13', '16']]] |
COc1cccc(C(=O)NCCc2c(F)cccc2F)c1F | {
"ESOL (logS)": -7.2031294,
"LogP": 3.085000000000001,
"Molecular Weight": 309.287,
"QED": 0.9215415640998318
} | C16H14F3NO2 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']], ['[4*]CC[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
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