smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCCc1nc(-c2nccn2-c2ccc(F)c(C#N)c2)c[nH]1 | {
"ESOL (logS)": -7.405899000000002,
"LogP": 3.6157800000000027,
"Molecular Weight": 309.348,
"QED": 0.7822665836142146
} | C17H16FN5 | ['[8*]CCCC', '[14*]c1c[nH]c([14*])n1', '[9*]n1ccnc1[14*]', '[16*]c1ccc(F)c(C#N)c1'] | [['[8*]CCCC', '[14*]c1c[nH]c([14*])n1', ['8', '14']], ['[9*]n1ccnc1[14*]', '[16*]c1ccc(F)c(C#N)c1', ['9', '16']], ['[14*]c1c[nH]c([14*])n1', '[9*]n1ccnc1[14*]', ['14', '14']]] |
CC[C@H](C)CNC(=O)c1cncc(-c2ccc(CNCCOc3ccccc3)cc2)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -14.103397000000005,
"LogP": 5.326400000000005,
"Molecular Weight": 531.5750000000003,
"QED": 0.2895071158998694
} | C28H32F3N3O4 | ['[4*]C[C@@H](C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cncc([16*])c1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[4*... |
O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(C(F)(F)F)cc3)sc3cc(O)ccc23)cc1 | {
"ESOL (logS)": -10.499098200000002,
"LogP": 7.182800000000004,
"Molecular Weight": 456.4410000000001,
"QED": 0.3122081714527307
} | C24H15F3O4S | ['[7*]=CC(=O)O', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1sc2cc(O)ccc2c1[16*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1sc2cc(O)ccc2c1[16*]', ['3', '16']], ['[7*]=CC(=O)O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1sc2cc(O)ccc2c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc(C(=O)NCC(Cc2cccc(F)c2)N2CCNC2=O)no1 | {
"ESOL (logS)": -6.969149,
"LogP": 1.48842,
"Molecular Weight": 346.36200000000014,
"QED": 0.8295084144363499
} | C17H19FN4O3 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])C[8*]', '[16*]c1cccc(F)c1', '[10*]N1CCNC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[4*]CC([8*])C[8*]', '[10*]N1CCNC1=O', ['8', '10']], ['[4*]CC([8*])C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Nc1ccc(=O)n(CC(=O)OCC2CCCCC2)c1 | {
"ESOL (logS)": -5.021834999999999,
"LogP": 1.5539999999999992,
"Molecular Weight": 264.32499999999993,
"QED": 0.8372969318599878
} | C14H20N2O3 | ['[9*]n1cc(N)ccc1=O', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1cc(N)ccc1=O', ['8', '9']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
C=CCO[C@H]1[C@@H](O)[C@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@@H](Oc2ccc(I)cc2)[C@H]1OC(=O)C(C)C | {
"ESOL (logS)": -14.383922200000004,
"LogP": 4.319100000000003,
"Molecular Weight": 700.4660000000001,
"QED": 0.1584549749862723
} | C26H28F3IO9S | ['[4*]CC=C', '[3*]O[3*]', '[13*][C@@H]1O[C@@H]([13*])[C@H](O)[C@H]([15*])[C@@H]1[15*]', '[4*]C[8*]', '[3*]OS(=O)(=O)c1cccc([16*])c1', '[8*]C(F)(F)F', '[3*]O[3*]', '[16*]c1ccc(I)cc1', '[3*]O[3*]', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]OS(=O)(=O)c1cccc([16*])c1', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H]([13*])[C@H](O)[C@H]([15*])[C@@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H]([13*])[C@H](O)[C@H]([15*])[C@@H]1[15*]', ['3', '15... |
COCC1OC(SCCCCCCOC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)C(O)C(O)C1O | {
"ESOL (logS)": -20.371356200000005,
"LogP": 8.160600000000006,
"Molecular Weight": 679.0610000000004,
"QED": 0.11217669349586043
} | C40H70O6S | ['[3*]OC', '[4*]C[8*]', '[13*]C1OC([13*])C(O)C(O)C1O', '[11*]S[11*]', '[4*]CCCCCC[4*]', '[3*]O[3*]', '[15*]C1CCC2(C)C(=CCC3C2CCC2(C)C([15*])CCC32)C1', '[8*]C(C)CCCC(C)C'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCC2(C)C(=CCC3C2CCC2(C)C([15*])CCC32)C1', ['3', '15']], ['[4*]CCCCCC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*]C1OC([13*])C(O)C(O)C1O', ['8', '13']], ['[8*]C(C)CCCC(C)C', '[15*]C1CCC2(C)C(=CCC3C2CCC2(C)... |
CN[C@@H](C)C(=O)N[C@@H](CSCc1cccc(CSC[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -26.851328400000007,
"LogP": 6.132000000000011,
"Molecular Weight": 1039.382,
"QED": 0.042116180497612524
} | C58H70N8O6S2 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[11*]S[11*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]NC', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1... | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['... |
CCCCCCCN(CCCCCSC1N=C(c2ccccc2)c2ccccc2NC1=O)C(=O)NC(C)C | {
"ESOL (logS)": -18.342616200000005,
"LogP": 7.096100000000007,
"Molecular Weight": 536.7860000000002,
"QED": 0.23856153837233632
} | C31H44N4O2S | ['[4*]CCCCCCC', '[5*]N([5*])[5*]', '[4*]CCCCC[4*]', '[11*]S[11*]', '[13*]C1N=C(c2ccccc2)c2ccccc2NC1=O', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[13*]C1N=C(c2ccccc2)c2c... |
CCCCNC(=O)OCCCCCCCCCCCCCCOC(=O)NCCCC | {
"ESOL (logS)": -21.875405600000008,
"LogP": 6.720200000000008,
"Molecular Weight": 428.65800000000024,
"QED": 0.19892200330625787
} | C24H48N2O4 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CCCCCCCCCCCCCC[4*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCC'] | [['[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([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCCCCCCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCCCCCCCCCC[4*]', ['3', '4']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']]... |
CCCCOc1cc(-c2cc3c(O)nc(C)nc3cc2C(C)C)ccc1Cl | {
"ESOL (logS)": -10.284331000000002,
"LogP": 6.266520000000005,
"Molecular Weight": 384.90700000000004,
"QED": 0.5088435550587954
} | C22H25ClN2O2 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc(Cl)c([16*])c1', '[16*]c1cc2nc(C)nc(O)c2cc1[16*]', '[8*]C(C)C'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[8*]C(C)C', '[16*]c1cc2nc(C)nc(O)c2cc1[16*]', ['8', '16']], ['[16*]c1ccc(Cl)c([16*])c1', '[16*]c1cc2nc(C)nc(O)c2cc1[16*]', ['16', '16']]] |
S=P1(Oc2ccccc2)NNP2(=NP(N3CC3)(N3CC3)=NP(N3CC3)(N3CC3)=N2)NN1 | {
"ESOL (logS)": -8.1523316,
"LogP": 2.6064999999999996,
"Molecular Weight": 519.3930000000004,
"QED": 0.33121036903958406
} | C14H25N11OP4S | ['[3*]OP1(=S)NNP2(=NP(N3CC3)(N3CC3)=NP(N3CC3)(N3CC3)=N2)NN1', '[16*]c1ccccc1'] | [['[3*]OP1(=S)NNP2(=NP(N3CC3)(N3CC3)=NP(N3CC3)(N3CC3)=N2)NN1', '[16*]c1ccccc1', ['3', '16']]] |
CC1(C)C[C@@](O)(c2ncc(-c3cc(Nc4nccc(C(F)(F)F)n4)cc(C4CC4)c3)s2)CC[C@@H]1C(=O)O | {
"ESOL (logS)": -10.915237600000003,
"LogP": 6.338400000000004,
"Molecular Weight": 532.5880000000003,
"QED": 0.3400240179031386
} | C26H27F3N4O3S | ['[15*][C@H]1CC[C@@]([15*])(O)CC1(C)C', '[14*]c1cnc([14*])s1', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[8*]C(F)(F)F', '[15*]C1CC1', '[6*]C(=O)O'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[15*][C@H]1CC[C@@]([15*])(O)CC1(C)C', ['6', '15']], ['[8*]C(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[15*][C@H]1CC[C@@]([15*])(O)CC1(C)C', ['14', '15']], ['[14*]... |
O=C(NCCNC(=O)c1[nH]nc2c1COCC2)c1ccc(F)cc1 | {
"ESOL (logS)": -5.6306959999999995,
"LogP": 0.7812999999999999,
"Molecular Weight": 332.335,
"QED": 0.7051938736233407
} | C16H17FN4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1[nH]nc2c1COCC2', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]nc2c1COCC2', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3CCCC3N(CCc3ccccc3)C1=O)N2 | {
"ESOL (logS)": -8.570888600000002,
"LogP": 2.6365000000000007,
"Molecular Weight": 530.6280000000004,
"QED": 0.5205024135926416
} | C24H26N4O6S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[10*]N1C(=O)C(C2=NS(=O)(=O)c3cc([16*])ccc3N2)=C(O)C2CCCC21', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[10*]N1C(=O)C(C2=NS(=O)(=O)c3cc([16*])ccc3N2)=C(O)C2CCCC21', ['5', '16']], ['[8*]CC[8*]', '[10*]N1C(=O)C(C2=NS(=O)(=O)c3cc([16*])ccc3N2)=C(O)C2CCCC21', ['8', '10']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCc1nn(-c2cc(C(=O)NCCOC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F | {
"ESOL (logS)": -16.557258400000002,
"LogP": 5.4740000000000055,
"Molecular Weight": 716.2320000000002,
"QED": 0.17305354414040422
} | C34H39ClFN5O7S | ['[8*]CCCC', '[9*]n1nc([14*])n([9*])c1=O', '[16*]c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC', '[8*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[1*]... |
CN(C)CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.524185000000001,
"LogP": 1.9102000000000001,
"Molecular Weight": 340.4450000000001,
"QED": 0.8194047699984874
} | C16H24N2O4S | ['[5*]N(C)C', '[4*]CC[8*]', '[5*]N1CCCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCO2'] | [['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N1CCCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCO2', ['5', '12']], ['[4*]CC[8*]', '[5*]N1CCCC[C@H]1[13*]', ['8', '13']]] |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2n[nH]c(=S)n2C)c1 | {
"ESOL (logS)": -18.0468417,
"LogP": 2.011790000000004,
"Molecular Weight": 817.97,
"QED": 0.05129344952009522
} | C40H51N9O8S | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(O)ccc1O', '[5*]N[5*]', '[1*]C(=O)[C@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1n[nH]c(=S)n1C'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*... |
CCN(CCCNC(=O)Nc1ccc(F)c(F)c1)S(C)(=O)=O | {
"ESOL (logS)": -7.876808199999999,
"LogP": 1.7578999999999998,
"Molecular Weight": 335.3760000000001,
"QED": 0.7454018823572822
} | C13H19F2N3O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', '[12*]S(C)(=O)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '1... |
COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)C[C@@H]1OC.Cl.Cl | {
"ESOL (logS)": -13.490661600000006,
"LogP": 3.7913000000000046,
"Molecular Weight": 610.0230000000006,
"QED": 0.22183296295629695
} | C27H43Cl3N4O5 | ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', '[1*]C(=O)CCCCC[4*]', '[3*]O[3*]', '[15*][C@H]1CN2CCC1CC2', '[3*]OC', 'Cl', 'Cl'] | [['[1*]C(=O)CCCCC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CN2CCC1CC2', ['3', '15']], ['[3*]OC', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', ['3', '15']], ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', ['3', '16']], ['[1*]C(=O)CCCCC[4*]', '[5*]N1CC[C@@H]([15*])[C@@H]([1... |
CCN1CCN(CC(=O)Nc2ccc(C)cc2C)CC1 | {
"ESOL (logS)": -5.4275024,
"LogP": 1.8794399999999996,
"Molecular Weight": 275.3960000000001,
"QED": 0.911113831915122
} | C16H25N3O | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']]] |
COc1cccc(-c2cn3cccc(-c4ccc(-c5ccccc5)cc4)c3n2)c1 | {
"ESOL (logS)": -8.932702800000001,
"LogP": 6.343900000000005,
"Molecular Weight": 376.45900000000006,
"QED": 0.36557552777232755
} | C26H20N2O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1cn2cccc([16*])c2n1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[14*]c1cn2cccc([16*])c2n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1cn2cccc([16*])c2n1', '[16*]c1ccc([16*])cc1', ['16', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
O=C(CCNC(=O)c1ccco1)Nc1nc(-c2ccccc2F)n[nH]1 | {
"ESOL (logS)": -7.1168835999999995,
"LogP": 1.9624,
"Molecular Weight": 343.318,
"QED": 0.633144436503421
} | C16H14FN5O3 | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1F', ['14', '16']]] |
COC(=O)C1CC(O)CN1Cc1cccc(OC(F)(F)F)c1 | {
"ESOL (logS)": -5.450371799999999,
"LogP": 1.6933999999999994,
"Molecular Weight": 319.27899999999994,
"QED": 0.8560880387167086
} | C14H16F3NO4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CC(O)CC1[13*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC(O)CC1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC(O)CC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1nc(C(=O)Nc2nnc(C(C)(C)C)s2)cs1 | {
"ESOL (logS)": -4.4061194000000015,
"LogP": 2.8528200000000012,
"Molecular Weight": 282.39399999999995,
"QED": 0.9193301774020907
} | C11H14N4OS2 | ['[14*]c1csc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc(C)n1', ['6', '14']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Cc1cccc(Nc2ncnc(NNC(=O)c3cccc(Cl)c3)c2N)c1 | {
"ESOL (logS)": -7.3850392000000005,
"LogP": 3.52112,
"Molecular Weight": 368.82800000000015,
"QED": 0.5134285036299107
} | C18H17ClN6O | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[6*]C(=O)NNc1ncnc([14*])c1N', '[16*]c1cccc(Cl)c1'] | [['[5*]N[5*]', '[6*]C(=O)NNc1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[6*]C(=O)NNc1ncnc([14*])c1N', '[16*]c1cccc(Cl)c1', ['6', '16']]] |
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](Nc2ncc(Br)cc2NC(C)=O)[C@H]1NC(C)=O | {
"ESOL (logS)": -10.861824000000002,
"LogP": 3.076200000000001,
"Molecular Weight": 497.39000000000016,
"QED": 0.41271810718566876
} | C21H29BrN4O5 | ['[4*]C(CC)CC', '[3*]O[3*]', '[15*][C@H]1[C@H]([15*])C=C(C(=O)O)C[C@@H]1[15*]', '[5*]N[5*]', '[14*]c1ncc(Br)cc1[16*]', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(CC)CC', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1[C@H]([15*])C=C(C(=O)O)C[C@@H]1[15*]', ['3', '15']], ['[5*]N[5*]', '[14*]c1ncc(Br)cc1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Br)cc1[16*]', ['5', '16']], ['[5*]N[... |
Cn1cc(C(=O)OCc2nnnn2-c2ccccc2)c(-c2cccs2)n1 | {
"ESOL (logS)": -6.7809362,
"LogP": 2.4813,
"Molecular Weight": 366.40600000000006,
"QED": 0.5043677294343282
} | C17H14N6O2S | ['[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1nn(C)cc1[16*]', '[14*]c1cccs1', ['14', '14']]] |
O=C(c1cnc2ccoc2c1)N1CCc2ccccc21 | {
"ESOL (logS)": -3.9299018000000006,
"LogP": 3.0307000000000013,
"Molecular Weight": 264.284,
"QED": 0.6783487446006896
} | C16H12N2O2 | ['[1*]C([6*])=O', '[16*]c1cnc2ccoc2c1', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2ccoc2c1', ['6', '16']]] |
CCS(=O)(=O)N1CCN(C(=O)c2ccc(SC)cc2)CC1 | {
"ESOL (logS)": -5.5275258,
"LogP": 1.516,
"Molecular Weight": 328.4590000000001,
"QED": 0.7864329293547254
} | C14H20N2O3S2 | ['[12*]S(=O)(=O)CC', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[11*]SC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CCc1n[nH]c(SCC(=O)NC(C)Cc2ccncc2)n1 | {
"ESOL (logS)": -7.460531399999999,
"LogP": 1.6016,
"Molecular Weight": 305.407,
"QED": 0.7591947240632978
} | C14H19N5OS | ['[8*]CC', '[14*]c1n[nH]c([14*])n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[4*]C(C)C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']]] |
COc1ccc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1 | {
"ESOL (logS)": -5.9051518000000005,
"LogP": 2.4142200000000003,
"Molecular Weight": 319.386,
"QED": 0.9391946893251515
} | C15H17N3O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOC(=O)CC(C)CNC(=O)NC1CCC(C)CC1 | {
"ESOL (logS)": -7.259048,
"LogP": 2.4536,
"Molecular Weight": 284.40000000000003,
"QED": 0.736209790501675
} | C15H28N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC(C)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC(C)CC1'] | [['[1*]C(=O)CC(C)C[4*]', '[3*]O[3*]', ['1', '3']], ['[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']], ['[1*]C(=O)CC(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']]] |
OCCn1c(-c2ccc(O)cc2)nc2ccccc21 | {
"ESOL (logS)": -4.7533478,
"LogP": 2.4012000000000002,
"Molecular Weight": 254.28900000000002,
"QED": 0.7542160640598078
} | C15H14N2O2 | ['[8*]CCO', '[9*]n1c([14*])nc2ccccc21', '[16*]c1ccc(O)cc1'] | [['[8*]CCO', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[9*]n1c([14*])nc2ccccc21', '[16*]c1ccc(O)cc1', ['14', '16']]] |
CC(C)(C)C(O)CCNC(=O)NCc1cccs1 | {
"ESOL (logS)": -6.297439600000001,
"LogP": 2.3444000000000003,
"Molecular Weight": 270.39799999999997,
"QED": 0.7688345332572236
} | C13H22N2O2S | ['[4*]CCC(O)C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(O)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC(OC(=O)c1cccnc1)C(=O)NC(C)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.262630400000002,
"LogP": 3.157700000000002,
"Molecular Weight": 332.78700000000003,
"QED": 0.8539072945442348
} | C17H17ClN2O3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(N[C@H](CS)Cc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -6.821812000000001,
"LogP": 2.9575000000000014,
"Molecular Weight": 271.38500000000005,
"QED": 0.8043876223541961
} | C16H17NOS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])CS', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])CS', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*][C@@H](C[8*])CS', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(N(Cc2cccs2)C(=O)COc2ccccc2[N+](=O)[O-])cc1 | {
"ESOL (logS)": -9.944593800000003,
"LogP": 4.576920000000004,
"Molecular Weight": 382.4410000000001,
"QED": 0.4429238530413515
} | C20H18N2O4S | ['[16*]c1ccc(C)cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[N+](=O)[O-]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CC[C@H](O)C2)ccc2[nH]ccc12 | {
"ESOL (logS)": -8.6470144,
"LogP": 3.956500000000003,
"Molecular Weight": 387.487,
"QED": 0.5958807178851636
} | C23H25N5O | ['[16*]c1ccc2[nH]ccc2c1C', '[5*]N[5*]', '[7*]=Cc1cncc(C#N)c1[16*]', '[4*]CCC=[7*]', '[5*]N1CC[C@H](O)C1'] | [['[4*]CCC=[7*]', '[5*]N1CC[C@H](O)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ccc2c1C', ['5', '16']], ['[5*]N[5*]', '[7*]=Cc1cncc(C#N)c1[16*]', ['5', '16']], ['[7*]=Cc1cncc(C#N)c1[16*]', '[4*]CCC=[7*]', ['7', '7']]] |
Nc1nc2c3nc(Nc4ccccc4)sc3nc(=O)n2c2sc(Nc3ccccc3)nc12 | {
"ESOL (logS)": -7.477227400000001,
"LogP": 4.378300000000001,
"Molecular Weight": 458.53200000000015,
"QED": 0.35564152275534383
} | C21H14N8OS2 | ['[14*]c1nc2c(nc(=O)n3c2nc(N)c2nc([14*])sc23)s1', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1nc2c(nc(=O)n3c2nc(N)c2nc([14*])sc23)s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2c(nc(=O)n3c2nc(N)c2nc([14*])sc23)s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2=O)cc1 | {
"ESOL (logS)": -11.686805800000002,
"LogP": 2.0576999999999996,
"Molecular Weight": 582.6540000000002,
"QED": 0.3914056999473176
} | C29H31FN4O6S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[5*]N1CCN([10*])C(=O)C1', '[12*]S(=O)(=O)c1cccc(F)c1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([10*])C(=O)C1', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc... |
Cc1nc(-c2cc(S(=O)(=O)NC3CCCC3)c(C)s2)no1 | {
"ESOL (logS)": -6.028651400000001,
"LogP": 2.635840000000001,
"Molecular Weight": 327.431,
"QED": 0.9328063786457549
} | C13H17N3O3S2 | ['[14*]c1noc(C)n1', '[12*]S(=O)(=O)c1cc([14*])sc1C', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([14*])sc1C', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[14*]c1noc(C)n1', '[12*]S(=O)(=O)c1cc([14*])sc1C', ['14', '14']]] |
Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)[nH]1 | {
"ESOL (logS)": -4.416866200000001,
"LogP": 2.09324,
"Molecular Weight": 329.3750000000001,
"QED": 0.9178296917383201
} | C18H20FN3O2 | ['[16*]c1c(C)cc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)[nH]c1=O', ['6', '16']]] |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc(C)cc2)[C@H](C)[C@@H](O)[C@]1(C)O | {
"ESOL (logS)": -15.392738600000003,
"LogP": 3.7911200000000087,
"Molecular Weight": 925.2149999999998,
"QED": 0.117186234289655
} | C48H84N4O13 | ['[8*]CC', '[5*]N1C[C@H](C)C[C@@](C)(O)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O[C@H]([13*])[C@@](C)(O)[C@H](O)[C@H]1C', '[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*... | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[... |
CCC(C)NC(=O)C(C)N(c1ccc(Cl)cc1)S(C)(=O)=O | {
"ESOL (logS)": -7.5974846,
"LogP": 2.4092000000000002,
"Molecular Weight": 332.85300000000007,
"QED": 0.8695275695077587
} | C14H21ClN2O3S | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CCO/C=C1\SC(=S)N(c2ccc(Cl)cc2)C1=O | {
"ESOL (logS)": -5.911822800000001,
"LogP": 3.582600000000002,
"Molecular Weight": 299.8040000000001,
"QED": 0.48458927729025597
} | C12H10ClNO2S2 | ['[4*]CC', '[3*]O/C=C1\\SC(=S)N([10*])C1=O', '[16*]c1ccc(Cl)cc1'] | [['[3*]O/C=C1\\SC(=S)N([10*])C1=O', '[4*]CC', ['3', '4']], ['[3*]O/C=C1\\SC(=S)N([10*])C1=O', '[16*]c1ccc(Cl)cc1', ['10', '16']]] |
CN(C)c1nc(COc2cccc3c2OC(C)(C)C3)ns1 | {
"ESOL (logS)": -6.122356600000001,
"LogP": 2.896600000000001,
"Molecular Weight": 305.403,
"QED": 0.8689861452251375
} | C15H19N3O2S | ['[5*]N(C)C', '[14*]c1nsc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc2c1OC(C)(C)C2'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2c1OC(C)(C)C2', ['3', '16']], ['[5*]N(C)C', '[14*]c1nsc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nsc([14*])n1', ['8', '14']]] |
Cc1n[nH]c(C)c1NC(=O)Nc1cccn(Cc2ccccc2)c1=O | {
"ESOL (logS)": -6.244514800000001,
"LogP": 2.8805400000000008,
"Molecular Weight": 337.38300000000004,
"QED": 0.6833785847023758
} | C18H19N5O2 | ['[16*]c1c(C)n[nH]c1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cccc([16*])c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)n[nH]c1C', ['5', '16']], ['[5*]N[5*]', '[9*]n1cccc([16*])c1=O', ['5', '16']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CNC(=O)CSc2[nH]cnc3ncnc2-3)cc1 | {
"ESOL (logS)": -6.878794999999999,
"LogP": 1.7215999999999998,
"Molecular Weight": 329.38500000000005,
"QED": 0.5282903586487365
} | C15H15N5O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1[nH]cnc2ncnc1-2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1[nH]cnc2ncnc1-2', ['11', '14']]] |
COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C1[C@]14OC(=O)C5=C1C[C@H]1[C@](O)(COC(=O)/C(C)=C/COC(=O)CCC(=O)OC5)[C@H]5C[C@H]5[C@]1(C)[C@@H]4C[C@]3(O)[C@H]1C[C@H]12 | {
"ESOL (logS)": -5.040383599999999,
"LogP": 1.4920000000000007,
"Molecular Weight": 748.778,
"QED": 0.1973412654113508
} | C40H44O14 | ['[3*]OC', '[1*]C(=O)C(=[7*])C', '[7*]=C1C(=O)[C@H](O)[C@]2(C)C3=C1[C@]14OC(=O)C5=C1C[C@H]1[C@](O)(COC(=O)/C(C)=C/COC(=O)CCC(=O)OC5)[C@H]5C[C@H]5[C@]1(C)[C@@H]4C[C@]3(O)[C@H]1C[C@H]12'] | [['[1*]C(=O)C(=[7*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(=[7*])C', '[7*]=C1C(=O)[C@H](O)[C@]2(C)C3=C1[C@]14OC(=O)C5=C1C[C@H]1[C@](O)(COC(=O)/C(C)=C/COC(=O)CCC(=O)OC5)[C@H]5C[C@H]5[C@]1(C)[C@@H]4C[C@]3(O)[C@H]1C[C@H]12', ['7', '7']]] |
CCc1nc(CC(=O)Nc2cc(F)ccc2C)cs1 | {
"ESOL (logS)": -6.362341000000001,
"LogP": 3.334220000000002,
"Molecular Weight": 278.352,
"QED": 0.9316954096190807
} | C14H15FN2OS | ['[8*]CC', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cc(F)ccc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1C', ['5', '16']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CCC(NC(=O)c1cccc(OCC(F)F)n1)c1ccncc1 | {
"ESOL (logS)": -8.573235400000002,
"LogP": 3.0016000000000016,
"Molecular Weight": 321.32699999999994,
"QED": 0.851276925411878
} | C16H17F2N3O2 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[3*]O[3*]', '[4*]CC(F)F', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[4*]C([8*])CC', '[16*]c1ccncc1', ['8', '16']]] |
CC(C(=O)N(C)CC(=O)Nc1ccc(Cl)cn1)n1cccn1 | {
"ESOL (logS)": -6.1404096,
"LogP": 1.5895999999999995,
"Molecular Weight": 321.76800000000003,
"QED": 0.9065418797006135
} | C14H16ClN5O2 | ['[1*]C(=O)C([8*])C', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1', '[9*]n1cccn1'] | [['[1*]C(=O)C([8*])C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[1*]C(=O)C([8*])C', '[9*]n1cccn1', ['8', '9']]] |
O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccncc1 | {
"ESOL (logS)": -4.878188,
"LogP": 1.8738,
"Molecular Weight": 317.37,
"QED": 0.9370768303011253
} | C15H15N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCCS1(=O)=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCCS1(=O)=O', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCCC1)CC2 | {
"ESOL (logS)": -6.393999000000004,
"LogP": 4.698100000000005,
"Molecular Weight": 383.5800000000003,
"QED": 0.8040720030248887
} | C24H37N3O | ['[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1ccccc1', '[15*]C1CCCCCCCCCC1'] | [['[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[15*]C1CCCCCCCCCC1', ['5', '15']]] |
CC(C)(CNC(=O)C1CCCCC1)c1ccncc1 | {
"ESOL (logS)": -6.141453200000001,
"LogP": 3.0557000000000016,
"Molecular Weight": 260.3809999999999,
"QED": 0.9037216289453751
} | C16H24N2O | ['[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']]] |
O=c1nc(Nc2ccc(-c3ccon3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1CCO | {
"ESOL (logS)": -8.594613800000001,
"LogP": 2.4976000000000016,
"Molecular Weight": 439.8590000000002,
"QED": 0.4542065603507341
} | C21H18ClN5O4 | ['[9*]n1c([14*])nc(=O)n([9*])c1=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1ccon1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1', '[8*]CCO'] | [['[5*]N[5*]', '[9*]n1c([14*])nc(=O)n([9*])c1=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc(=O)n([9*])c1=O', ['8', '9']], ['[8*]CCO', '[9*]n1c([14*])nc(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[14*]c1ccon1', '[16*]c1ccc([16*... |
N#CC(CCOc1cccc(Cl)c1)C(=O)N1CCCC1 | {
"ESOL (logS)": -6.965929600000001,
"LogP": 2.871080000000001,
"Molecular Weight": 292.7660000000001,
"QED": 0.8383308328667031
} | C15H17ClN2O2 | ['[1*]C(=O)C(C#N)CC[4*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1', '[5*]N1CCCC1'] | [['[1*]C(=O)C(C#N)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C(C#N)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']]] |
CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O | {
"ESOL (logS)": -20.411659200000003,
"LogP": -1.5709999999999875,
"Molecular Weight": 857.9659999999998,
"QED": 0.03574150824546002
} | C43H55N9O10 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[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*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[4*][C@@H](CO)C(N... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[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*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5'... |
COc1ccc(/C=C/C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1 | {
"ESOL (logS)": -12.407455000000004,
"LogP": 3.8915000000000033,
"Molecular Weight": 512.5500000000002,
"QED": 0.22510317008279077
} | C24H27F3N2O5S | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N1CCc2ccc([16*])cc2C1', '[3*]OS(=O)(=O)C(F)(F)F'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]OS(=O)(=O)C(F)(F)F', '[5*]N1CCc2ccc([16*])cc2C1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCc2ccc([16*])cc2C1', ['4', '5']], ['[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', ['7', ... |
Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -4.7102346000000015,
"LogP": 2.6634200000000012,
"Molecular Weight": 329.40000000000003,
"QED": 0.8497934664775499
} | C18H23N3O3 | ['[1*]C(=O)n1oc(=O)c([16*])c1C', '[8*]C(C)C', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)n1oc(=O)c([16*])c1C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[8*]C(C)C', '[1*]C(=O)n1oc(=O)c([16*])c1C', ['8', '16']]] |
Oc1ccc(Br)c2nc3ccccc3nc12 | {
"ESOL (logS)": -3.329844000000002,
"LogP": 3.251100000000002,
"Molecular Weight": 275.105,
"QED": 0.6404235848211108
} | C12H7BrN2O | ['Oc1ccc(Br)c2nc3ccccc3nc12'] | [] |
CCc1ccc(CNc2ncnc3onc(-c4ccc(Cl)cc4)c23)cc1 | {
"ESOL (logS)": -8.626984200000003,
"LogP": 5.112700000000004,
"Molecular Weight": 364.83600000000007,
"QED": 0.5325637516585882
} | C20H17ClN4O | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncnc2onc([14*])c12', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2onc([14*])c12', ['5', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ncnc2onc([14*])c12', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COc1ccc(-c2cc(=O)c3cc(F)ccc3o2)cc1N | {
"ESOL (logS)": -4.768335800000001,
"LogP": 3.1899000000000006,
"Molecular Weight": 285.274,
"QED": 0.7342810141453047
} | C16H12FNO3 | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[14*]c1cc(=O)c2cc(F)ccc2o1'] | [['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[14*]c1cc(=O)c2cc(F)ccc2o1', '[16*]c1ccc([16*])c(N)c1', ['14', '16']]] |
Cc1cc2c3c(c1Br)O[C@@]14CC[C@]5(C)CC[C@H](C(C)C)[C@@H]5c5cc(C)c(Br)c(c51)O[C@]3(CC[C@]1(C)CC[C@H](C(C)C)[C@H]21)N4 | {
"ESOL (logS)": -12.46612779999999,
"LogP": 11.108039999999988,
"Molecular Weight": 711.6229999999998,
"QED": 0.33648544605280856
} | C38H49Br2NO2 | ['[15*][C@H]1CC[C@@]2(C)CC[C@]34N[C@@]5(CC[C@]6(C)CC[C@H]([15*])[C@@H]6c6cc(C)c(Br)c(c65)O3)Oc3c(Br)c(C)cc(c34)[C@@H]12', '[8*]C(C)C', '[8*]C(C)C'] | [['[8*]C(C)C', '[15*][C@H]1CC[C@@]2(C)CC[C@]34N[C@@]5(CC[C@]6(C)CC[C@H]([15*])[C@@H]6c6cc(C)c(Br)c(c65)O3)Oc3c(Br)c(C)cc(c34)[C@@H]12', ['8', '15']], ['[8*]C(C)C', '[15*][C@H]1CC[C@@]2(C)CC[C@]34N[C@@]5(CC[C@]6(C)CC[C@H]([15*])[C@@H]6c6cc(C)c(Br)c(c65)O3)Oc3c(Br)c(C)cc(c34)[C@@H]12', ['8', '15']]] |
N#Cc1ccccc1OS(=O)(=O)c1sccc1Br | {
"ESOL (logS)": -5.8485956,
"LogP": 3.149980000000001,
"Molecular Weight": 344.21099999999996,
"QED": 0.8024975807814427
} | C11H6BrNO3S2 | ['[16*]c1ccccc1C#N', '[3*]OS(=O)(=O)c1sccc1Br'] | [['[3*]OS(=O)(=O)c1sccc1Br', '[16*]c1ccccc1C#N', ['3', '16']]] |
CCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccccn1)n2C | {
"ESOL (logS)": -6.548393999999999,
"LogP": 1.1974,
"Molecular Weight": 329.36,
"QED": 0.732998895318815
} | C16H19N5O3 | ['[8*]CCCC', '[9*]n1c(=O)[nH]c(=O)c2c1nc([14*])n2C', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[8*]CCCC', '[9*]n1c(=O)[nH]c(=O)c2c1nc([14*])n2C', ['8', '9']], ['[4*]C[8*]', '[9*]n1c(=O)[nH]c(=O)c2c1nc([14*])n2C', ['8', '14']]] |
CCC(=O)N1CCc2cc(C(=O)NC3(C(=O)[O-])CCCC3)ccc21 | {
"ESOL (logS)": -5.0023972,
"LogP": 0.7781999999999996,
"Molecular Weight": 329.3760000000001,
"QED": 0.8837182884271062
} | C18H21N2O4- | ['[1*]C(=O)CC', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[6*]C(=O)[O-]'] | [['[1*]C(=O)CC', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)[O-]', '[15*]C1([15*])CCCC1', ['6', '15']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['6', '16']]] |
Clc1ccc(-c2csc(N3CCOCC3)n2)cc1 | {
"ESOL (logS)": -4.875899,
"LogP": 3.3001000000000014,
"Molecular Weight": 280.7799999999999,
"QED": 0.8439377642578999
} | C13H13ClN2OS | ['[16*]c1ccc(Cl)cc1', '[14*]c1csc([14*])n1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=C(Cc1ccccc1F)N1CCN(CC(=O)N2CCOCC2)CC1 | {
"ESOL (logS)": -4.936173200000002,
"LogP": 0.37120000000000086,
"Molecular Weight": 349.4060000000002,
"QED": 0.7882782453549256
} | C18H24FN3O3 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1F', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CC(C)C[C@@H](N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 | {
"ESOL (logS)": -10.232598800000002,
"LogP": 4.404700000000003,
"Molecular Weight": 499.6190000000002,
"QED": 0.38585040245021046
} | C28H33N7O2 | ['[1*]C(=O)[C@H](N)CC(C)C', '[5*]N1CCC[C@@H]([15*])C1', '[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](N)CC(C)C', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[5*]N1CCC[C@@H]([15*])C1', ['9', '15']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
C[C@H](OC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ncc(Cl)cc1Cl | {
"ESOL (logS)": -8.669115400000003,
"LogP": 4.520100000000003,
"Molecular Weight": 421.2020000000001,
"QED": 0.7214498498038884
} | C17H13Cl2F3N2O3 | ['[1*]C(=O)[C@@H]([4*])C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[14*]c1ncc(Cl)cc1Cl'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', ['3', '4']], ['[5*]N[5*]', '[14*]c1ncc(Cl)cc1Cl', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCOc1cc(-c2n[nH]c(N)n2)cc(OCC)c1OCC | {
"ESOL (logS)": -7.7220018,
"LogP": 2.25,
"Molecular Weight": 292.33900000000006,
"QED": 0.8123126596375294
} | C14H20N4O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1n[nH]c(N)n1', '[3*]O[3*]', '[4*]CC', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[14*]c1n... |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C... | {
"ESOL (logS)": -87.26479039999988,
"LogP": -16.201000000000118,
"Molecular Weight": 3281.8419999999933,
"QED": 0.01660966922843857
} | C143H242N44O42S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ... | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]... |
CCCCN(C1CC1)S(=O)(=O)c1ccc(O)c(N)c1 | {
"ESOL (logS)": -6.861550199999999,
"LogP": 1.9276,
"Molecular Weight": 284.381,
"QED": 0.6173100503793968
} | C13H20N2O3S | ['[4*]CCCC', '[5*]N([5*])[5*]', '[15*]C1CC1', '[12*]S(=O)(=O)c1ccc(O)c(N)c1'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(O)c(N)c1', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']]] |
CCNC(=O)c1cccc(NC(=O)c2ccc(OC)cc2)c1 | {
"ESOL (logS)": -6.758956400000001,
"LogP": 2.6972000000000014,
"Molecular Weight": 298.342,
"QED": 0.8915320832013235
} | C17H18N2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c... |
Cc1n[nH]c(SCC(=O)NCc2csc(C(C)(C)C)n2)n1 | {
"ESOL (logS)": -6.463511200000001,
"LogP": 2.27562,
"Molecular Weight": 325.4630000000001,
"QED": 0.8240382468451389
} | C13H19N5OS2 | ['[14*]c1nc(C)n[nH]1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc(C)n[nH]1', ['11', '14']]] |
Cc1csc(C(C)CNC(=O)Nc2ccc3nc(C)oc3c2)n1 | {
"ESOL (logS)": -6.797154800000002,
"LogP": 3.826340000000002,
"Molecular Weight": 330.4130000000001,
"QED": 0.7617385009677728
} | C16H18N4O2S | ['[14*]c1nc(C)cs1', '[4*]CC([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2nc(C)oc2c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)oc2c1', ['5', '16']], ['[4*]CC([8*])C', '[14*]c1nc(C)cs1', ['8', '14']]] |
CCOc1ccc(S(=O)(=O)NCCc2cccs2)cc1 | {
"ESOL (logS)": -8.3015676,
"LogP": 2.6678000000000006,
"Molecular Weight": 311.428,
"QED": 0.8550764559602491
} | C14H17NO3S2 | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C1C=C(c2ccccc2)OC1 | {
"ESOL (logS)": -2.4659503999999997,
"LogP": 1.6268,
"Molecular Weight": 160.17199999999997,
"QED": 0.6236803417193708
} | C10H8O2 | ['O=C1C=C(c2ccccc2)OC1'] | [] |
O=C(Cc1coc(-c2ccc(Cl)cc2)n1)Nc1nncs1 | {
"ESOL (logS)": -6.2341692,
"LogP": 3.0277000000000003,
"Molecular Weight": 320.761,
"QED": 0.7987727645822207
} | C13H9ClN4O2S | ['[1*]C(=O)C[8*]', '[14*]c1coc([14*])n1', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cn1cc(C(=O)N2CCCC2)cc(NC(=O)c2ccc(F)cc2)c1=O | {
"ESOL (logS)": -5.1268206,
"LogP": 2.0126999999999997,
"Molecular Weight": 343.35800000000006,
"QED": 0.9266663072681954
} | C18H18FN3O3 | ['[16*]c1cc([16*])c(=O)n(C)c1', '[1*]C([6*])=O', '[5*]N1CCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(=O)n(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(=O)n(C)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
Cc1ccc(NC(=O)CC(C)CC(=O)NCc2ccccc2)cc1Cl | {
"ESOL (logS)": -9.702348400000002,
"LogP": 4.319620000000003,
"Molecular Weight": 358.869,
"QED": 0.7739441218177475
} | C20H23ClN2O2 | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)CC(C)CC([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC(C)CC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(C)CC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | {
"ESOL (logS)": -8.205501000000005,
"LogP": 4.300600000000004,
"Molecular Weight": 530.6650000000002,
"QED": 0.5718657623662142
} | C32H38N2O5 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CC([6*])=O', '[9*]n1ncc2c1C=C1C(C)=C[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3C[C@@H](C)[C@@]4([15*])O)[C@@]1(C)C2', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[9*]n1ncc2c1C=C1C(C)=C[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3C[C@@H](C)[C@@]4([15*])O)[C@@]1(C)C2', ['6', '15']], ['[9*]n1ncc2c1C=C1C(C)=C[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3C[C@@H](C)[C@@]4([15*])O)[C@@]1(C)C2',... |
O=C(CCCc1ccccc1)Nc1cccc(O)c1 | {
"ESOL (logS)": -6.9717334000000015,
"LogP": 3.353600000000002,
"Molecular Weight": 255.31700000000004,
"QED": 0.8603476943348354
} | C16H17NO2 | ['[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc(O)c1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC1=CC(=O)c2ccc3ccccc3c2C1=O | {
"ESOL (logS)": -3.5910334000000006,
"LogP": 2.749100000000001,
"Molecular Weight": 238.242,
"QED": 0.7668034746209339
} | C15H10O3 | ['COC1=CC(=O)c2ccc3ccccc3c2C1=O'] | [] |
CCCCn1cc(S(=O)(=O)Nc2ccc3c(c2)CCN3C(C)=O)c(C)n1 | {
"ESOL (logS)": -7.920083000000002,
"LogP": 2.7014200000000006,
"Molecular Weight": 376.4820000000002,
"QED": 0.8400150357152548
} | C18H24N4O3S | ['[8*]CCCC', '[9*]n1cc(S([12*])(=O)=O)c(C)n1', '[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc(S([12*])(=O)=O)c(C)n1', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', ['5', '16']], ['[8*]CCCC', '[9*]n1cc(S([12*])(=O)=O)c(C)n1', ['8', '9']]] |
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCOCC2)c1 | {
"ESOL (logS)": -6.247850400000002,
"LogP": 2.854700000000001,
"Molecular Weight": 361.8370000000002,
"QED": 0.8088203632450398
} | C16H20ClN7O | ['[8*]CC', '[14*]c1nc(N)nc(N)c1[16*]', '[16*]c1ccc(Cl)c(/N=N/N2CCOCC2)c1'] | [['[8*]CC', '[14*]c1nc(N)nc(N)c1[16*]', ['8', '14']], ['[14*]c1nc(N)nc(N)c1[16*]', '[16*]c1ccc(Cl)c(/N=N/N2CCOCC2)c1', ['16', '16']]] |
COc1cc(Cn2cnc3c(N)nc(N)nc32)c(Br)c(OC)c1OC | {
"ESOL (logS)": -6.502511800000001,
"LogP": 1.8272999999999997,
"Molecular Weight": 409.24400000000014,
"QED": 0.6543818994473286
} | C15H17BrN6O3 | ['[3*]OC', '[16*]c1cc([16*])c(Br)c([16*])c1[16*]', '[8*]C[8*]', '[9*]n1cnc2c(N)nc(N)nc21', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(Br)c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Br)c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Br)c([16*])c1[16*]', ['3', '16']], ['[8*]C[8*]', '[9*]n1cnc2c(N)nc(N)nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc([16*])c(Br)c([16*])c1[16*]', ['8', '16']]] |
CCC(/C=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])CC | {
"ESOL (logS)": -9.606761800000003,
"LogP": 3.2132000000000023,
"Molecular Weight": 368.4590000000001,
"QED": 0.4307998513390958
} | C16H24N4O4S | ['[12*]S(=O)(=O)c1ccc(N/N=C/C(CC)CC)c([N+](=O)[O-])c1', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc(N/N=C/C(CC)CC)c([N+](=O)[O-])c1', ['5', '12']]] |
Cc1nc(C)c(C2NCCc3c(C)cc(F)cc32)s1 | {
"ESOL (logS)": -4.198368800000001,
"LogP": 3.442560000000002,
"Molecular Weight": 276.37999999999994,
"QED": 0.8627394418151596
} | C15H17FN2S | ['Cc1nc(C)c(C2NCCc3c(C)cc(F)cc32)s1'] | [] |
Cc1nc2ncccn2c1C(=O)NCc1ccccc1-n1ccnc1 | {
"ESOL (logS)": -5.75533,
"LogP": 2.1534199999999997,
"Molecular Weight": 332.367,
"QED": 0.6211077999087986
} | C18H16N6O | ['[14*]c1c(C)nc2ncccn12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c(C)nc2ncccn12', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
Cc1ccn2ncc(C(=O)N3CCCN(c4cccnn4)CC3)c2n1 | {
"ESOL (logS)": -3.6933380000000002,
"LogP": 1.1802199999999998,
"Molecular Weight": 337.3870000000001,
"QED": 0.6985626195797136
} | C17H19N7O | ['[16*]c1cnn2ccc(C)nc12', '[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', '[14*]c1cccnn1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[14*]c1cccnn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cnn2ccc(C)nc12', ['6', '16']]] |
CCC[NH2+][C@H](Cc1cc(F)cc(F)c1)c1cscc1Br | {
"ESOL (logS)": -8.936885000000002,
"LogP": 4.046000000000003,
"Molecular Weight": 361.275,
"QED": 0.7997078800848739
} | C15H17BrF2NS+ | ['[4*]CCC', '[5*][NH2+][5*]', '[4*][C@@H]([8*])C[8*]', '[16*]c1cc(F)cc(F)c1', '[16*]c1cscc1Br'] | [['[4*]CCC', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])C[8*]', '[16*]c1cscc1Br', ['8', '16']], ['[4*][C@@H]([8*])C[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']]] |
CC(Nc1cnn(C(C)(C)C)c1)C(=O)Nc1cc(F)ccc1F | {
"ESOL (logS)": -6.516527800000001,
"LogP": 3.3554000000000013,
"Molecular Weight": 322.35900000000004,
"QED": 0.9073117724428467
} | C16H20F2N4O | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C(C)(C)C', '[5*]N[5*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']], ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', ['8', '9']]] |
CNc1nc(NCc2ccccc2)nc(N)c1[N+](=O)[O-] | {
"ESOL (logS)": -5.6016648,
"LogP": 1.6207999999999998,
"Molecular Weight": 274.28400000000005,
"QED": 0.5594405408518562
} | C12H14N6O2 | ['[5*]NC', '[14*]c1nc([14*])c([N+](=O)[O-])c(N)n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[14*]c1nc([14*])c([N+](=O)[O-])c(N)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c([N+](=O)[O-])c(N)n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc2nnn(CCCCn3ccnc3)c(=O)c2c1.Cl | {
"ESOL (logS)": -6.511865800000001,
"LogP": 2.1986200000000005,
"Molecular Weight": 319.796,
"QED": 0.6761944350446266
} | C15H18ClN5O | ['[9*]n1nnc2ccc(C)cc2c1=O', '[8*]CCCC[8*]', '[9*]n1ccnc1', 'Cl'] | [['[8*]CCCC[8*]', '[9*]n1nnc2ccc(C)cc2c1=O', ['8', '9']], ['[8*]CCCC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Oc4ccc(C#N)cc4)CC3)cc2)CCN1 | {
"ESOL (logS)": -8.433544000000001,
"LogP": 2.964480000000002,
"Molecular Weight": 432.56800000000015,
"QED": 0.7601658302487383
} | C26H32N4O2 | ['[5*]N1CCN[C@H](C)C1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN[C@H](C)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(-c3ccccc3)cccc2s1 | {
"ESOL (logS)": -4.8513479,
"LogP": 2.695570000000001,
"Molecular Weight": 391.47400000000005,
"QED": 0.3027138683003033
} | C17H17N3O4S2 | ['CS(=O)(=O)O', '[5*]NC(=N)N', '[1*]C([6*])=O', '[14*]c1cc2c([16*])cccc2s1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC(=N)N', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c([16*])cccc2s1', ['6', '14']], ['[14*]c1cc2c([16*])cccc2s1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1ccc(C(N)=O)cc1S(=O)(=O)N1CCCCCC1 | {
"ESOL (logS)": -4.678561,
"LogP": 1.6586199999999998,
"Molecular Weight": 296.3920000000001,
"QED": 0.9207431708186439
} | C14H20N2O3S | ['[12*]S(=O)(=O)c1cc([16*])ccc1C', '[6*]C(N)=O', '[5*]N1CCCCCC1'] | [['[5*]N1CCCCCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['6', '16']]] |
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