smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 | {
"ESOL (logS)": -13.564146800000001,
"LogP": 3.200400000000001,
"Molecular Weight": 713.8540000000002,
"QED": 0.29267132809122864
} | C35H47N5O9S | ['[15*]C1([15*])C[C@H]1C=C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', '[3*]O[3*]', '[14*]c1nccc2cc([16*])ccc12', '[3*]OC', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[14... |
Cc1c(Cl)cccc1-n1ccnc1SCC(=O)NCC(N)=O | {
"ESOL (logS)": -6.881147599999999,
"LogP": 1.5277199999999989,
"Molecular Weight": 338.8200000000001,
"QED": 0.7814478884236634
} | C14H15ClN4O2S | ['[16*]c1cccc(Cl)c1C', '[9*]n1ccnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1ccnc1[14*]', '[16*]c1cccc(Cl)c1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
O=C(/C=C/c1ccco1)Nc1sc2c(c1C(=O)O)CCC2 | {
"ESOL (logS)": -6.288038800000002,
"LogP": 3.1799000000000017,
"Molecular Weight": 303.3390000000001,
"QED": 0.8501623449518638
} | C15H13NO4S | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', '[6*]C(=O)O'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', ['5', '14']], ['[6*]C(=O)O', '[14*]c1sc2c(c1[16*])CCC2', ['6', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', ['7', '7']]] |
CN1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C(N)=O)C1 | {
"ESOL (logS)": -5.763551000000001,
"LogP": 1.9953999999999998,
"Molecular Weight": 360.3950000000002,
"QED": 0.6383471549296454
} | C16H16N4O4S | ['[14*]c1sc2c(c1[16*])CCN(C)C2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCN(C)C2', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1', ['6', '16']], ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CCN(C)C2', ['6', '16']]] |
COC(=O)c1cc(CNC(=O)c2cc(C(C)=O)c[nH]2)ccc1OC | {
"ESOL (logS)": -7.0898829999999995,
"LogP": 1.9425000000000001,
"Molecular Weight": 330.34000000000003,
"QED": 0.6229986057823375
} | C17H18N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', '[6*]C(C)=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C(C)=O', '[... |
O=C1NC(=S)N=C([O-])/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 | {
"ESOL (logS)": -6.539078400000001,
"LogP": 1.7306999999999997,
"Molecular Weight": 382.37700000000007,
"QED": 0.3642444644614728
} | C18H12N3O5S- | ['[7*]=C1C(=O)NC(=S)N=C1[O-]', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=C1C(=O)NC(=S)N=C1[O-]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']]] |
CN1C(=S)CC[C@@H]2c3ccccc3CC[C@H]21 | {
"ESOL (logS)": -3.1853968000000012,
"LogP": 3.1380000000000017,
"Molecular Weight": 231.364,
"QED": 0.6310811229472993
} | C14H17NS | ['CN1C(=S)CC[C@@H]2c3ccccc3CC[C@H]21'] | [] |
CS(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -6.4806192,
"LogP": 2.0912999999999995,
"Molecular Weight": 304.37100000000004,
"QED": 0.9195298327459956
} | C15H16N2O3S | ['[12*]S(C)(=O)=O', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
O=C(Cc1coc2ccc3ccccc3c12)NCc1ccccn1 | {
"ESOL (logS)": -6.916569000000001,
"LogP": 3.839900000000002,
"Molecular Weight": 316.36,
"QED": 0.6221611344934945
} | C20H16N2O2 | ['[1*]C(=O)C[8*]', '[16*]c1coc2ccc3ccccc3c12', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1coc2ccc3ccccc3c12', ['8', '16']]] |
C=CCCC(=O)Nc1cc(-c2ncco2)ccc1C | {
"ESOL (logS)": -7.104564600000002,
"LogP": 3.5547200000000014,
"Molecular Weight": 256.30499999999995,
"QED": 0.8321076876055652
} | C15H16N2O2 | ['[1*]C(=O)CCC=C', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[14*]c1ncco1'] | [['[1*]C(=O)CCC=C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[14*]c1ncco1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
N#CN1CCOC(C(=O)Nc2cc(-c3ccccc3)n[nH]2)C1 | {
"ESOL (logS)": -4.195531999999999,
"LogP": 1.1970799999999993,
"Molecular Weight": 297.31800000000004,
"QED": 0.830121682663685
} | C15H15N5O2 | ['[13*]C1CN(C#N)CCO1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1CN(C#N)CCO1', ['6', '13']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc2c(C(=O)NC(C)(C)C)nccc2c1N | {
"ESOL (logS)": -3.517333,
"LogP": 2.65372,
"Molecular Weight": 257.337,
"QED": 0.7716471291218445
} | C15H19N3O | ['[14*]c1nccc2c(N)c(C)ccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nccc2c(N)c(C)ccc12', ['6', '14']]] |
CCS[C@@H]1CC[C@@H](NC(=O)NNC(=O)c2ccc(C)o2)C1 | {
"ESOL (logS)": -5.658642,
"LogP": 2.20622,
"Molecular Weight": 311.4070000000001,
"QED": 0.7444717579969697
} | C14H21N3O3S | ['[4*]CC', '[11*]S[11*]', '[15*][C@@H]1CC[C@@H]([15*])C1', '[5*]N[5*]', '[1*]C(=O)NNC([6*])=O', '[14*]c1ccc(C)o1'] | [['[1*]C(=O)NNC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*][C@@H]1CC[C@@H]([15*])C1', ['5', '15']], ['[1*]C(=O)NNC([6*])=O', '[14*]c1ccc(C)o1', ['6', '14']], ['[11*]S[11*]', '[15*][C@@H]1CC[C@@H]([15*])C1', ['11', '15']]] |
COc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccccc2)N2CCCC32)cc1 | {
"ESOL (logS)": -6.484810800000001,
"LogP": 2.5303000000000004,
"Molecular Weight": 390.43900000000014,
"QED": 0.5929010250052058
} | C23H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)C2C(C1=O)C1CCCN1C2[13*]', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C([6*])=O', '[10*]N1C(=O)C2C(C1=O)C1CCCN1C2[13*]', ['6', '13']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[10*]N1C(=O)C2C(C1=O)C1CCCN1C2[13*]', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
COCC1CCN(c2nc(NCCC3CCCN3C)nc3scc(C4CCCCC4)c23)CC1 | {
"ESOL (logS)": -11.620373000000008,
"LogP": 5.498000000000006,
"Molecular Weight": 471.7150000000004,
"QED": 0.5487574769269316
} | C26H41N5OS | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[14*]c1nc([14*])c2c([16*])csc2n1', '[5*]N[5*]', '[4*]CC[8*]', '[13*]C1CCCN1C', '[15*]C1CCCCC1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc([14*])c2c([16*])csc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c([16*])csc2n1', ['5', '14']], ['[4*]CC[8*]', '[13*]C1CCCN1C', ['8', '13']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[15*... |
C#CCN1CCN(C(C(=O)Nc2cc(C)on2)c2ccccc2)CC1 | {
"ESOL (logS)": -6.4477288,
"LogP": 1.9136199999999994,
"Molecular Weight": 338.4110000000001,
"QED": 0.8441193723850622
} | C19H22N4O2 | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[14*]c1cc(C)on1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=P(O)(O)OP(=O)(O)O | {
"ESOL (logS)": -1.4501245999999999,
"LogP": -0.8116000000000001,
"Molecular Weight": 177.973,
"QED": 0.4070776810550047
} | H4O7P2 | ['O=P(O)(O)OP(=O)(O)O'] | [] |
Cc1ccc(NC(=O)NC(CO)c2ccccc2)cc1C | {
"ESOL (logS)": -6.222906000000002,
"LogP": 3.158540000000002,
"Molecular Weight": 284.3590000000001,
"QED": 0.807321000023722
} | C17H20N2O2 | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])CO', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[4*]C([8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
O=c1n(-c2ccccc2)c(=O)n2n1C1CCC2C23CCCCC(C2)C13 | {
"ESOL (logS)": -4.160706600000002,
"LogP": 2.886800000000001,
"Molecular Weight": 337.4230000000001,
"QED": 0.8032713890409101
} | C20H23N3O2 | ['[9*]n1c(=O)n2n(c1=O)C1CCC2C2C3CCCCC21C3', '[16*]c1ccccc1'] | [['[9*]n1c(=O)n2n(c1=O)C1CCC2C2C3CCCCC21C3', '[16*]c1ccccc1', ['9', '16']]] |
CCOC(=O)c1ccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)C2)cc1 | {
"ESOL (logS)": -15.053816000000003,
"LogP": 5.365800000000005,
"Molecular Weight": 561.5100000000002,
"QED": 0.18402319133470488
} | C28H34Cl2N4O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[4*]CCCCC[4*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CCCCC[4*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N... |
CC(C)(C)c1ncc(C(=O)NCCc2ccccc2)c(N)n1 | {
"ESOL (logS)": -5.721162,
"LogP": 2.3287999999999998,
"Molecular Weight": 298.39000000000004,
"QED": 0.9074441893217472
} | C17H22N4O | ['[8*]C(C)(C)C', '[14*]c1ncc([16*])c(N)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1ncc([16*])c(N)n1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(O)c1ccnc(-c2ccnc(N3CCC(F)(F)CC3)n2)c1 | {
"ESOL (logS)": -5.2074028000000006,
"LogP": 2.4723000000000006,
"Molecular Weight": 320.2990000000001,
"QED": 0.9357222883550576
} | C15H14F2N4O2 | ['[6*]C(=O)O', '[14*]c1cc([16*])ccn1', '[14*]c1ccnc([14*])n1', '[5*]N1CCC(F)(F)CC1'] | [['[5*]N1CCC(F)(F)CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[6*]C(=O)O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[14*]c1cc([16*])ccn1', '[14*]c1ccnc([14*])n1', ['14', '14']]] |
COc1cc2c(c(OC)c1)C(c1ncccn1)NCC2 | {
"ESOL (logS)": -4.435391000000001,
"LogP": 1.7288999999999999,
"Molecular Weight": 271.3200000000001,
"QED": 0.9210132555320704
} | C15H17N3O2 | ['[3*]OC', '[16*]c1cc([16*])c2c(c1)CCNC2c1ncccn1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c2c(c1)CCNC2c1ncccn1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2c(c1)CCNC2c1ncccn1', ['3', '16']]] |
CCCc1onc(C)c1C(=O)NCC(O)c1ccc(OC)cc1 | {
"ESOL (logS)": -8.0486502,
"LogP": 2.4075200000000008,
"Molecular Weight": 318.37300000000005,
"QED": 0.8187014542974457
} | C17H22N2O4 | ['[8*]CCC', '[14*]c1onc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[8*]CCC', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C | {
"ESOL (logS)": -24.501089400000005,
"LogP": 3.7787000000000095,
"Molecular Weight": 910.082,
"QED": 0.049142228413389215
} | C49H63N7O10 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', '[1*]C(C)=O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '... | [['[1*]C(=O)[C@@H]([4*])CC(=O)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]([4*])C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*... |
COc1ccc(OCc2ccc(C(=O)Nc3cccc(C)n3)o2)cc1 | {
"ESOL (logS)": -8.390290200000003,
"LogP": 3.8229200000000025,
"Molecular Weight": 338.3630000000001,
"QED": 0.7394005399575192
} | C19H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cccc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*]... |
Cc1nc(-c2ccccc2F)ccc1C(=O)N/N=C1\C(=O)N(C)c2ccccc21 | {
"ESOL (logS)": -6.221263000000001,
"LogP": 3.3066200000000014,
"Molecular Weight": 388.4020000000001,
"QED": 0.6998130878247106
} | C22H17FN4O2 | ['[14*]c1ccc([16*])c(C)n1', '[16*]c1ccccc1F', '[6*]C(=O)N/N=C1\\C(=O)N(C)c2ccccc21'] | [['[6*]C(=O)N/N=C1\\C(=O)N(C)c2ccccc21', '[14*]c1ccc([16*])c(C)n1', ['6', '16']], ['[14*]c1ccc([16*])c(C)n1', '[16*]c1ccccc1F', ['14', '16']]] |
Cc1cc(NC(=O)C(=O)NC[C@@]2([NH+](C)C)CCC[C@H](C)C2)c2ncccc2c1 | {
"ESOL (logS)": -5.847330800000002,
"LogP": 1.6913200000000008,
"Molecular Weight": 383.5160000000001,
"QED": 0.7035839404521779
} | C22H31N4O2+ | ['[16*]c1cc(C)cc2cccnc12', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCC[C@H](C)C1', '[5*][NH+](C)C'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCC[C@H](C)C1', '[5*][NH+](C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5', '16']], ['[4*]C[8*]', '[15*]C1([15*])CCC[C@H](C)C1', ['8', '15']]] |
CCCCCCOC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C | {
"ESOL (logS)": -13.051152800000004,
"LogP": 4.798600000000004,
"Molecular Weight": 383.55400000000014,
"QED": 0.439991262958247
} | C20H33NO4S | ['[4*]CCCCCC', '[3*]O[3*]', '[1*]C(=O)CS([12*])(=O)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', '[8*]C(C)C', '[8*]C(C)C'] | [['[1*]C(=O)CS([12*])(=O)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']], ['[5*]N[5*]', '[1*]C(=O)CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', ['8', '16'... |
O=C(NC1CCN(c2ccc3nnnn3n2)CC1)C1CC1 | {
"ESOL (logS)": -3.3224364,
"LogP": 0.014299999999999091,
"Molecular Weight": 287.3270000000001,
"QED": 0.8555444927925454
} | C13H17N7O | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[14*]c1ccc2nnnn2n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc2nnnn2n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
O=c1cc(C2CCC2)ncn1Cc1cc(F)ccc1F | {
"ESOL (logS)": -5.362472200000001,
"LogP": 2.837300000000001,
"Molecular Weight": 276.286,
"QED": 0.8636790357280058
} | C15H14F2N2O | ['[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1', '[8*]C[8*]', '[16*]c1cc(F)ccc1F'] | [['[8*]C[8*]', '[9*]n1cnc([14*])cc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']], ['[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1', ['14', '15']]] |
C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O | {
"ESOL (logS)": -41.62885010000008,
"LogP": -10.975549999999885,
"Molecular Weight": 1658.943000000001,
"QED": 0.01635723855550397
} | C69H123N31O17 | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)CN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=... | [['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)... |
N=C(N)c1ccc2c(C(=O)C(F)(F)F)c[nH]c2c1 | {
"ESOL (logS)": -3.9563249,
"LogP": 2.1969700000000003,
"Molecular Weight": 255.19899999999996,
"QED": 0.436419575685468
} | C11H8F3N3O | ['[16*]c1c[nH]c2cc(C(=N)N)ccc12', '[6*]C(=O)C(F)(F)F'] | [['[6*]C(=O)C(F)(F)F', '[16*]c1c[nH]c2cc(C(=N)N)ccc12', ['6', '16']]] |
CC(C)c1cc(C(=O)Nn2cnc3ccccc32)nn1C(C)(C)C | {
"ESOL (logS)": -5.883492200000002,
"LogP": 3.4951000000000025,
"Molecular Weight": 325.4160000000001,
"QED": 0.8013918441175151
} | C18H23N5O | ['[8*]C(C)C', '[9*]n1nc([14*])cc1[14*]', '[6*]C(=O)Nn1cnc2ccccc21', '[8*]C(C)(C)C'] | [['[6*]C(=O)Nn1cnc2ccccc21', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[8*]C(C)(C)C', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[8*]C(C)C', '[9*]n1nc([14*])cc1[14*]', ['8', '14']]] |
Cc1cc(C)c(S(=O)(=O)N2CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c3nc4ccccc4s3)CC2)c(C)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -17.2885767,
"LogP": 4.779830000000002,
"Molecular Weight": 827.9490000000002,
"QED": 0.056026085040007424
} | C36H48F3N7O8S2 | ['[12*]S(=O)(=O)c1c(C)cc(C)cc1C', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*]CCC[C@H]([4*])C([6*])=O', '[5*]NC(=N)N', '[14*]c1nc2ccccc2s1', 'O=C(O)C(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[C@H]([4*])C([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]... |
O=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1ccccc1 | {
"ESOL (logS)": -9.133961200000003,
"LogP": 5.497400000000004,
"Molecular Weight": 407.51600000000013,
"QED": 0.4289608327929664
} | C22H17NO3S2 | ['[12*]S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[16*]c1cc([16*])c2ccccc2c1O', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ccccc2c1O', ['5', '16']], ['[11*]S[11*]', '[16*]c1cc([16*])c2ccccc2c1O', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CN1CCC(c2ccc(Nc3nc4c(NCc5cccc(S(C)(=O)=O)c5)cccn4n3)cc2)CC1 | {
"ESOL (logS)": -10.109475600000003,
"LogP": 4.297700000000003,
"Molecular Weight": 490.6330000000002,
"QED": 0.3991097469582753
} | C26H30N6O2S | ['[15*]C1CCN(C)CC1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc2c([16*])cccn2n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(S(C)(=O)=O)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cccn2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cccn2n1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(S(C)(=O)=O)c1', ['8', '16']], ['[15*]C1CCN(C)CC1', '[16*]c1ccc([16*])cc1', ['15', '16'... |
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@]1(O)[C@H](O)C[C@@]13COC(=O)C1=CCC[C@@H]32 | {
"ESOL (logS)": -3.3462078,
"LogP": 1.6491999999999998,
"Molecular Weight": 374.3890000000002,
"QED": 0.7200165283120639
} | C20H22O7 | ['[13*][C@H]1C[C@]2(C)[C@H]3CCC=C4C(=O)OC[C@]43C[C@@H](O)[C@]2(O)C(=O)O1', '[16*]c1ccoc1'] | [['[13*][C@H]1C[C@]2(C)[C@H]3CCC=C4C(=O)OC[C@]43C[C@@H](O)[C@]2(O)C(=O)O1', '[16*]c1ccoc1', ['13', '16']]] |
O=C(Nc1cccc(Nc2ncccc2-c2ncnc3[nH]cnc23)c1)C1CC1 | {
"ESOL (logS)": -7.4581148000000015,
"LogP": 3.5070000000000014,
"Molecular Weight": 371.4040000000001,
"QED": 0.49534880153299643
} | C20H17N7O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[14*]c1ncnc2[nH]cnc12', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[14*]c1ncnc2[nH]cnc12', '[14*]c1ncccc1[16*]', ['14', '16']]] |
Cn1nccc1C(=O)NCC1(c2ccccc2)CCOCC1 | {
"ESOL (logS)": -5.5220478,
"LogP": 1.8982999999999999,
"Molecular Weight": 299.3740000000001,
"QED": 0.9378576727254196
} | C17H21N3O2 | ['[14*]c1ccnn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccnn1C', ['6', '14']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccccc1', ['15', '16']]] |
Cc1cc2oc(=O)cc(CN3CCOCC3)c2cc1O | {
"ESOL (logS)": -3.6635933999999994,
"LogP": 1.63922,
"Molecular Weight": 275.3039999999999,
"QED": 0.8441442238295743
} | C15H17NO4 | ['[16*]c1cc(=O)oc2cc(C)c(O)cc12', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(=O)oc2cc(C)c(O)cc12', ['8', '16']]] |
N#Cc1ccc(OC(F)F)c(NC(=O)NCC(O)c2ccco2)c1 | {
"ESOL (logS)": -7.4860498,
"LogP": 2.607780000000001,
"Molecular Weight": 337.28200000000004,
"QED": 0.7508500501483616
} | C15H13F2N3O4 | ['[16*]c1ccc(C#N)cc1[16*]', '[3*]OC(F)F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']], ['[4*]CC([8*])O', '[14*]c1ccco1', ['8', '14']]] |
CC1(C)CCC(CNC(=O)c2cccc3c2OCC(=O)N3)CC1 | {
"ESOL (logS)": -5.558817200000001,
"LogP": 2.963700000000001,
"Molecular Weight": 316.40100000000007,
"QED": 0.9006612438322806
} | C18H24N2O3 | ['[15*]C1CCC(C)(C)CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2c1OCC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OCC(=O)N2', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCC(C)(C)CC1', ['8', '15']]] |
O=C(Nc1ccc(F)cc1)c1ccc(Cl)c(N2CCCC2=O)c1 | {
"ESOL (logS)": -6.355790400000002,
"LogP": 3.858200000000002,
"Molecular Weight": 332.76200000000017,
"QED": 0.9275137941245198
} | C17H14ClFN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(Cl)c([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc(Cl)c([16*])c1', ['10', '16']]] |
Cc1nn(C)c(C)c1NC(=O)c1cc2sccc2n1C | {
"ESOL (logS)": -4.502668400000001,
"LogP": 2.8424400000000007,
"Molecular Weight": 288.37600000000003,
"QED": 0.7880542494484201
} | C14H16N4OS | ['[16*]c1c(C)nn(C)c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2sccc2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2sccc2n1C', ['6', '14']]] |
O=C(NS(=O)(=O)c1ccc(NC2CCC(N3CCOCC3)CC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCOCC3)CC2)cc1Oc1cc2cc[nH]c2cc1Cl | {
"ESOL (logS)": -19.9188912,
"LogP": 8.735400000000006,
"Molecular Weight": 958.9659999999997,
"QED": 0.07586653695827744
} | C48H53Cl2N7O8S | ['[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[5*]N1CCOCC1', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[4*]CC1=C(c2ccc(Cl)cc2)CCOCC1', '[3*]O[3*]', '[16*]c1cc2cc[nH]c2cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2cc[nH]c2cc1Cl', ['3', '16']], ['[4*]CC1=C(c2ccc(Cl)cc2)CCOCC1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', ['5', '12']], ['[5*]N[5*]', '[1... |
O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H]2C1 | {
"ESOL (logS)": -6.7262612000000015,
"LogP": 3.175900000000002,
"Molecular Weight": 472.49100000000016,
"QED": 0.5961253475382904
} | C28H22F2N2O3 | ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N1CC(=O)N2[C@H]([13*])[C@@H]([15*])[C@@H]2C1', '[8*]CO', '[16*]c1ccc(C#Cc2ccc(F)cc2)cc1'] | [['[1*]C([6*])=O', '[5*]N1CC(=O)N2[C@H]([13*])[C@@H]([15*])[C@@H]2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CO', '[5*]N1CC(=O)N2[C@H]([13*])[C@@H]([15*])[C@@H]2C1', ['8', '13']], ['[5*]N1CC(=O)N2[C@H]([13*])[C@@H]([15*])[C@@H]2C1', '[16*]c1ccc(C#Cc2ccc(F)cc2)cc1', ['15', '16']]] |
COc1ccc(NC(=O)Cn2nc3c(cc2=O)CCCC3)cc1 | {
"ESOL (logS)": -5.461535400000001,
"LogP": 1.7694,
"Molecular Weight": 313.3570000000001,
"QED": 0.9334113984976055
} | C17H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc2c(cc1=O)CCCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc2c(cc1=O)CCCC2', ['8', '9']]] |
O=C(NCCCO)C1c2c(ccc(Br)c2O)-n2c(=O)c3ccccc3c(=O)n21 | {
"ESOL (logS)": -5.550590400000001,
"LogP": 1.0219,
"Molecular Weight": 446.2570000000002,
"QED": 0.518421693956693
} | C19H16BrN3O5 | ['[1*]C(=O)C1c2c(ccc(Br)c2O)-n2c(=O)c3ccccc3c(=O)n21', '[5*]N[5*]', '[4*]CCCO'] | [['[1*]C(=O)C1c2c(ccc(Br)c2O)-n2c(=O)c3ccccc3c(=O)n21', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']]] |
CCCN(CCC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3C)cc1 | {
"ESOL (logS)": -11.762223600000004,
"LogP": 5.712100000000006,
"Molecular Weight": 419.6130000000002,
"QED": 0.5480557104330044
} | C27H37N3O | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[15*][C@@H]1C[C@H]2CC[C@@H](C1)N2C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*][C@@H]1C[C@H]2CC[C@@H](C1)N2C', ['5', '15']], ... |
Cn1c(=O)c2c(nc(Sc3ccc(N)cc3)n2C)n(C)c1=O | {
"ESOL (logS)": -3.1373018000000004,
"LogP": 0.7040999999999998,
"Molecular Weight": 317.3740000000001,
"QED": 0.7031587231215595
} | C14H15N5O2S | ['[14*]c1nc2c(c(=O)n(C)c(=O)n2C)n1C', '[11*]S[11*]', '[16*]c1ccc(N)cc1'] | [['[11*]S[11*]', '[14*]c1nc2c(c(=O)n(C)c(=O)n2C)n1C', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc(N)cc1', ['11', '16']]] |
COc1ccc(C(=O)N2CC(=O)N(Cc3cccc(O)c3)[C@@H](CCc3ccccc3)C2)cc1 | {
"ESOL (logS)": -9.894776200000003,
"LogP": 3.8868000000000027,
"Molecular Weight": 444.5310000000002,
"QED": 0.6003852344633002
} | C27H28N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', '[8*]C[8*]', '[16*]c1cccc(O)c1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', ['8', '10']], ['[8*]CC[8*]', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', ['8', '13']], ['[8*]C[8... |
C/C(=N/NC(=N)N)c1cc(Cl)ccc1OCc1ccc(Cl)cc1 | {
"ESOL (logS)": -7.7027355,
"LogP": 3.7794700000000017,
"Molecular Weight": 351.23699999999997,
"QED": 0.4354707712871602
} | C16H16Cl2N4O | ['[16*]c1ccc(Cl)cc1/C(C)=N\\NC(=N)N', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1/C(C)=N\\NC(=N)N', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1ccccc1C(=O)NC(C(=O)NCCc1cccs1)C(C)C | {
"ESOL (logS)": -8.8227626,
"LogP": 3.1698200000000014,
"Molecular Weight": 344.48,
"QED": 0.8104144637936422
} | C19H24N2O2S | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCc1cnc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)s1 | {
"ESOL (logS)": -6.1813424,
"LogP": 2.8687000000000005,
"Molecular Weight": 328.397,
"QED": 0.6880420678816025
} | C16H16N4O2S | ['[8*]CC', '[14*]c1cnc([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(=O)[nH]c2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc(=O)[nH]c2ccccc12', ['8', '16']]] |
O=C(Nc1ccncc1)N1CCCC1c1nc2ccccc2s1 | {
"ESOL (logS)": -5.559324800000001,
"LogP": 4.0603000000000025,
"Molecular Weight": 324.409,
"QED": 0.7731143868133968
} | C17H16N4OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[5*]N1CCCC1[13*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1nc2ccccc2s1', ['13', '14']]] |
Cc1ccc(-c2cc(C(=O)NCCO)c3ccccc3n2)cc1 | {
"ESOL (logS)": -6.216824600000001,
"LogP": 2.9323200000000007,
"Molecular Weight": 306.365,
"QED": 0.7788096401537496
} | C19H18N2O2 | ['[16*]c1ccc(C)cc1', '[14*]c1cc([16*])c2ccccc2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1ccc(CNC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 | {
"ESOL (logS)": -6.7652836,
"LogP": 2.4805200000000003,
"Molecular Weight": 321.38000000000005,
"QED": 0.7579124529394896
} | C19H19N3O2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COc1ccc(CCC(=O)N2CCc3ccccc3C2)cc1N | {
"ESOL (logS)": -6.2212484,
"LogP": 2.7949,
"Molecular Weight": 310.39700000000005,
"QED": 0.8835570947158001
} | C19H22N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[1*]C(=O)CC[8*]', '[5*]N1CCc2ccccc2C1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c(N)c1', ['8', '16']]] |
Nc1ccc(C(=O)N2CCCN(C(=O)NC3C[C@H]4CC[C@H](C3)N4Cc3ccc4cc(F)ccc4c3)CC2)cc1 | {
"ESOL (logS)": -8.594838000000006,
"LogP": 4.614200000000005,
"Molecular Weight": 529.6600000000004,
"QED": 0.4837684580892794
} | C31H36FN5O2 | ['[16*]c1ccc(N)cc1', '[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1[C@@H]2CC[C@@H]1CC([15*])C2', '[4*]C[8*]', '[16*]c1ccc2cc(F)ccc2c1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1[C@@H]2CC[C@@H]1CC([15*])C2', ['4', '5']], ['[5*]N[5*]', '[5*]N1[C@@H]2CC[C@@H]1CC([15*])C2', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(N)cc1', ... |
CCCN(CCC)[C@@H]1CCc2c(cccc2-c2ccccc2F)C1 | {
"ESOL (logS)": -9.679280200000004,
"LogP": 5.472000000000006,
"Molecular Weight": 325.47100000000006,
"QED": 0.6802914289296693
} | C22H28FN | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[15*][C@@H]1CCc2c([16*])cccc2C1', '[16*]c1ccccc1F'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@@H]1CCc2c([16*])cccc2C1', ['5', '15']], ['[15*][C@@H]1CCc2c([16*])cccc2C1', '[16*]c1ccccc1F', ['16', '16']]] |
Cc1nn(C(C)C)c(C)c1NC(=O)C(C)OCC(F)(F)F | {
"ESOL (logS)": -6.997005400000001,
"LogP": 2.986740000000001,
"Molecular Weight": 307.316,
"QED": 0.9095680464444342
} | C13H20F3N3O2 | ['[9*]n1nc(C)c([16*])c1C', '[8*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[8*]C(C)C', '[9*]n1nc(C)c([16*])c1C', ['8', '9']]] |
[N-]=[N+]=NC1C2CC3CC(C2)CC1C3 | {
"ESOL (logS)": -3.579438200000001,
"LogP": 3.121400000000002,
"Molecular Weight": 177.25099999999995,
"QED": 0.3354804010365438
} | C10H15N3 | ['[N-]=[N+]=NC1C2CC3CC(C2)CC1C3'] | [] |
COc1ccccc1CNc1ncc(C(=O)NC2CCCC2)c(C)n1 | {
"ESOL (logS)": -7.867863000000002,
"LogP": 3.078120000000001,
"Molecular Weight": 340.4270000000002,
"QED": 0.8450166144446668
} | C19H24N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncc([16*])c(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])c(C)n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(C)n1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[1... |
Cc1oc([C@H]2NC[C@@H](O)[C@H]2O)cc1C(=O)NCc1cn(CCOCCOCCOCCOCCOCCn2cc(CNC(=O)c3cc([C@H]4NC[C@@H](O)[C@H]4O)oc3C)nn2)nn1 | {
"ESOL (logS)": -21.273861800000006,
"LogP": -1.952159999999988,
"Molecular Weight": 860.923,
"QED": 0.03183450504089024
} | C38H56N10O13 | ['[14*]c1cc([16*])c(C)o1', '[13*][C@H]1NC[C@@H](O)[C@H]1O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[4*]CC[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[5*]N[5*]'... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]'... |
COc1cccc2c1CCNC2C1CCCN1C(C)=O | {
"ESOL (logS)": -3.9495838,
"LogP": 1.8928999999999998,
"Molecular Weight": 274.364,
"QED": 0.8952334262887064
} | C16H22N2O2 | ['[3*]OC', '[5*]N1CCCC1C1NCCc2c([16*])cccc21', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N1CCCC1C1NCCc2c([16*])cccc21', ['1', '5']], ['[3*]OC', '[5*]N1CCCC1C1NCCc2c([16*])cccc21', ['3', '16']]] |
CC(=O)c1ccc(OCC(=O)NC(C)c2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -7.811133600000002,
"LogP": 2.874100000000001,
"Molecular Weight": 341.3630000000001,
"QED": 0.8179997492504906
} | C19H19NO5 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CN(C)CCCN(Cc1ccccc1)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 | {
"ESOL (logS)": -12.764736600000003,
"LogP": 6.571200000000004,
"Molecular Weight": 624.013,
"QED": 0.23892027443023334
} | C19H20Br4N4 | ['[5*]N(C)C', '[4*]CCC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1'] | [['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccccc1OC1CCN(C(=O)C2CC(=O)N(C)C2)CC1 | {
"ESOL (logS)": -6.641889400000001,
"LogP": 1.9333999999999998,
"Molecular Weight": 346.42700000000013,
"QED": 0.8174331848521308
} | C19H26N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', ['6', '15']]] |
O=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O)N1CCc2ccccc21 | {
"ESOL (logS)": -8.137618400000003,
"LogP": 5.021800000000003,
"Molecular Weight": 512.5620000000002,
"QED": 0.38635491196303845
} | C29H21FN2O4S | ['[1*]C([6*])=O', '[8*]CN1C(=O)c2ccccc2S(=O)(=O)c2ccc([16*])cc21', '[16*]c1ccccc1F', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[8*]CN1C(=O)c2ccccc2S(=O)(=O)c2ccc([16*])cc21', ['6', '16']], ['[8*]CN1C(=O)c2ccccc2S(=O)(=O)c2ccc([16*])cc21', '[16*]c1ccccc1F', ['8', '16']]] |
CN1CCN(Cc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1 | {
"ESOL (logS)": -8.580965800000003,
"LogP": 2.859300000000001,
"Molecular Weight": 509.6140000000004,
"QED": 0.41136955580805373
} | C29H31N7O2 | ['[5*]N1CCN(C)CC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[9*]n1cc([16*])c(=O)c2cnc([14*])nc21', '[6*]C(N)=O', '[16*]c1ccc2c(c1)CCC2'] | [['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])c(=O)c2cnc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[9*]n1cc([16*])c(=O)c2cnc([14*])nc21', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cc([16*])c(=O)c2cnc([14*... |
CC1CCCC(N(C)C(=O)C(C)NC(=O)C(C)(C)C)C1 | {
"ESOL (logS)": -5.234862600000001,
"LogP": 2.574300000000001,
"Molecular Weight": 282.42800000000005,
"QED": 0.8646472603229641
} | C16H30N2O2 | ['[15*]C1CCCC(C)C1', '[5*]N([5*])C', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CCCC(C)C1', ['5', '15']]] |
COCCNC(=O)Cc1c(C)c2c(O)cc(C)cc2oc1=O | {
"ESOL (logS)": -5.8659862,
"LogP": 1.4205399999999997,
"Molecular Weight": 305.33000000000004,
"QED": 0.6440220293368125
} | C16H19NO5 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(C)c2c(O)cc(C)cc2oc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)c2c(O)cc(C)cc2oc1=O', ['8', '16']]] |
Cc1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 | {
"ESOL (logS)": -5.683842800000001,
"LogP": 2.8143400000000014,
"Molecular Weight": 330.4530000000001,
"QED": 0.8687764553025811
} | C18H22N2O2S | ['[16*]c1ccc(C)cc1', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(C)cc1', ['5', '16']]] |
CN1CCC(OC(=O)c2ccoc2)CC1 | {
"ESOL (logS)": -3.317597,
"LogP": 1.5306000000000002,
"Molecular Weight": 209.24499999999998,
"QED": 0.6926673455529082
} | C11H15NO3 | ['[15*]C1CCN(C)CC1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCN(C)CC1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
CC(C)c1ccc(Nc2nnc(-c3c(NCc4ccncc4)ncn3C)o2)cc1 | {
"ESOL (logS)": -9.5115166,
"LogP": 4.344200000000002,
"Molecular Weight": 389.463,
"QED": 0.48532689146798746
} | C21H23N7O | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[14*]c1ncn(C)c1[14*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncn(C)c1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[1... |
COc1cc(C(=O)COC(=O)c2ccncc2)cc(OC)c1OC | {
"ESOL (logS)": -7.964881800000001,
"LogP": 2.1471,
"Molecular Weight": 331.3240000000001,
"QED": 0.5675106033404179
} | C17H17NO6 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccncc1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[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']], ['[4*]CC([6*])=O', '[16*]c1cc([16*])c([16... |
CN(C)S(=O)(=O)NCC(C)(C)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -5.872105400000001,
"LogP": 1.1314,
"Molecular Weight": 314.4070000000001,
"QED": 0.8845556061170301
} | C14H22N2O4S | ['[5*]NS(=O)(=O)N(C)C', '[4*]CC([8*])(C)C', '[16*]c1ccc2c(c1)OCCO2'] | [['[4*]CC([8*])(C)C', '[5*]NS(=O)(=O)N(C)C', ['4', '5']], ['[4*]CC([8*])(C)C', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
COc1ccc(CC(=O)N2CCCC2c2cccnc2)c(OC)c1 | {
"ESOL (logS)": -7.192805200000001,
"LogP": 3.0050000000000017,
"Molecular Weight": 326.396,
"QED": 0.8474106459485232
} | C19H22N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', '[16*]c1cccnc1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1cccnc1', ['13', '16']]] |
COc1ccc(-c2nc3cc(OC)c(OC)cc3[nH]2)cc1N | {
"ESOL (logS)": -5.981722999999999,
"LogP": 2.8378999999999994,
"Molecular Weight": 299.33,
"QED": 0.7238353065533375
} | C16H17N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[14*]c1nc2cc([16*])c([16*])cc2[nH]1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[3*]OC', '[14*]c1nc2cc([16*])c([16*])cc2[nH]1', ['3', '16']], ['[3*]OC', '[14*]c1nc2cc([16*])c([16*])cc2[nH]1', ['3', '16']], ['[14*]c1nc2cc([16*])c([16*])cc2[nH]1', '[16*]c1ccc([16*])c(N)c1', ['14', '16']]] |
Cc1noc2ncnc(N(C)Cc3nc4ccc(F)cc4[nH]3)c12 | {
"ESOL (logS)": -5.158462200000001,
"LogP": 2.5780200000000004,
"Molecular Weight": 312.30800000000005,
"QED": 0.625745441260905
} | C15H13FN6O | ['[14*]c1ncnc2onc(C)c12', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2ccc(F)cc2[nH]1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnc2onc(C)c12', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc2ccc(F)cc2[nH]1', ['8', '14']]] |
CC(=O)Nc1ccccc1-c1ncc(N[C@@H](CO)c2ccccc2)cc1-c1ccc2[nH]nc(C)c2c1 | {
"ESOL (logS)": -10.980580200000002,
"LogP": 5.704220000000005,
"Molecular Weight": 477.56800000000015,
"QED": 0.24063601267410917
} | C29H27N5O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[14*]c1ncc([16*])cc1[16*]', '[5*]N[5*]', '[4*][C@H]([8*])CO', '[16*]c1ccccc1', '[16*]c1ccc2[nH]nc(C)c2c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', ['5', '16']], ['[4*][C@H]([8*])CO', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1ncc([16*])cc1[16*]', '[16*]c1ccccc1[16*]', ['14', '16']], ['[... |
CCn1cc/c(=N\c2cccc(CCc3ccc(OC(F)(F)F)cc3)c2)c2ccc(Cl)cc21 | {
"ESOL (logS)": -11.557120400000002,
"LogP": 7.230800000000005,
"Molecular Weight": 470.9220000000001,
"QED": 0.29171907506509226
} | C26H22ClF3N2O | ['[8*]CC', '[9*]n1cc/c(=N\\c2cccc([16*])c2)c2ccc(Cl)cc21', '[8*]CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC', '[9*]n1cc/c(=N\\c2cccc([16*])c2)c2ccc(Cl)cc21', ['8', '9']], ['[8*]CC[8*]', '[9*]n1cc/c(=N\\c2cccc([16*])c2)c2ccc(Cl)cc21', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
N#Cc1ccc(SCCCNc2ncccn2)nc1 | {
"ESOL (logS)": -6.9730392,
"LogP": 2.33758,
"Molecular Weight": 271.349,
"QED": 0.6417767723465431
} | C13H13N5S | ['[14*]c1ccc(C#N)cn1', '[11*]S[11*]', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[11*]S[11*]', '[14*]c1ccc(C#N)cn1', ['11', '14']]] |
CC[NH2+][C@H](c1cscc1Br)[C@@H]1CCOC1 | {
"ESOL (logS)": -5.775695800000001,
"LogP": 2.1715,
"Molecular Weight": 291.2340000000001,
"QED": 0.9036944630630505
} | C11H17BrNOS+ | ['[4*]CC', '[5*][NH2+][5*]', '[4*]C([8*])[8*]', '[16*]c1cscc1Br', '[15*][C@@H]1CCOC1'] | [['[4*]CC', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[15*][C@@H]1CCOC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1cscc1Br', ['8', '16']]] |
CC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ncccn1 | {
"ESOL (logS)": -5.7358812,
"LogP": 1.2304999999999997,
"Molecular Weight": 314.30099999999993,
"QED": 0.8031491981278964
} | C15H14N4O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16... |
CCOc1cc(CNC(=O)NCc2ccccc2F)ccn1 | {
"ESOL (logS)": -7.4805334000000006,
"LogP": 2.618800000000001,
"Molecular Weight": 303.33700000000005,
"QED": 0.8620091047610478
} | C16H18FN3O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[4*]C[8*... |
CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1C | {
"ESOL (logS)": -6.259887600000001,
"LogP": 1.9403,
"Molecular Weight": 305.4030000000001,
"QED": 0.6771317393280615
} | C15H19N3O2S | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2c(=O)n1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccccc2c(=O)n1C', ['11', '14']]] |
CC(C)NC(=O)N1CC2CC(C(=O)Nc3ccccc3)C(C1)O2 | {
"ESOL (logS)": -4.852223799999999,
"LogP": 1.8323999999999994,
"Molecular Weight": 317.38900000000007,
"QED": 0.8933534236756026
} | C17H23N3O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC2CC([15*])C(C1)O2', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC2CC([15*])C(C1)O2', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CC2CC([15*])C(C1)O2', ['6', '15']]] |
CC[C@H](CSC)N(C)C(=O)c1ccc(Br)cc1OC | {
"ESOL (logS)": -8.541917000000002,
"LogP": 3.6713000000000022,
"Molecular Weight": 346.2900000000001,
"QED": 0.7871523421580096
} | C14H20BrNO2S | ['[4*]C[C@H]([4*])CC', '[11*]SC', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[4*]C[C@H]([4*])CC', '[5*]N([5*])C', ['4', '5']], ['[4*]C[C@H]([4*])CC', '[11*]SC', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1[16*]', ['6', '16']]] |
Cc1ccc(C)c2c1[nH]c1ccc(C3=NCCN3)cc12 | {
"ESOL (logS)": -4.020009000000001,
"LogP": 3.287740000000001,
"Molecular Weight": 263.344,
"QED": 0.6946194862238656
} | C17H17N3 | ['Cc1ccc(C)c2c1[nH]c1ccc(C3=NCCN3)cc12'] | [] |
COc1cc(OC)cc(C(=O)Nc2nc(C3CC3)cs2)c1 | {
"ESOL (logS)": -7.103800200000001,
"LogP": 3.290000000000002,
"Molecular Weight": 304.371,
"QED": 0.9205114434338105
} | C15H16N2O3S | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15'... |
CC(C)NC(=O)Cc1ccc(NC(=O)NC2CCCCC2)cc1 | {
"ESOL (logS)": -7.199061600000001,
"LogP": 3.2079000000000013,
"Molecular Weight": 317.4330000000001,
"QED": 0.7802078871727501
} | C18H27N3O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', ... |
CCn1cc(-c2nnc(SC/C(=N/NC(N)=S)c3ccc(C)cc3)[nH]2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | {
"ESOL (logS)": -10.750614200000001,
"LogP": 3.335420000000002,
"Molecular Weight": 593.758,
"QED": 0.12229617325114231
} | C28H32FN9OS2 | ['[8*]CC', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[14*]c1nnc([14*])[nH]1', '[11*]S[11*]', '[4*]C/C(=N/NC(N)=S)c1ccc(C)cc1', '[5*]N1CCN(C)CC1'] | [['[4*]C/C(=N/NC(N)=S)c1ccc(C)cc1', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN(C)CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[8*]CC', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['8', '9']], ['[11*]S[11*]', '[14*]c1nnc([14*])[nH]1', ['11', '14']], ['[14*]c1nnc([14*])[nH]1', '[9*]n1cc([16*])c(=O)c2cc(F... |
Cn1c(N)c(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c(=O)n(C)c1=O | {
"ESOL (logS)": -5.8370956000000005,
"LogP": -0.5591999999999997,
"Molecular Weight": 414.4180000000001,
"QED": 0.4946547038704851
} | C20H22N4O6 | ['[16*]c1c(N)n(C)c(=O)n(C)c1=O', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[4*]CC([6*])=O', '[16*]c1c(N)n(C)c(=O)n(C)c1=O', ['6', '16']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCS(=O)(=O)c1ccc(Oc2cc(OC(C)COC)cc(C(=O)Nc3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)c2)cc1 | {
"ESOL (logS)": -14.014558600000004,
"LogP": 5.688200000000006,
"Molecular Weight": 631.773,
"QED": 0.2996440101332382
} | C30H37N3O8S2 | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]O[3*]', '[4*]CC([4*])C', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCc2nc([14*])sc2C1', '[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*]N1CCc2nc([14*])sc2C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(S(=O)(=O)CC)cc1', ... |
COc1nc(NC2OCC(O)C(O)C2O)c(NC2OCC(O)C(O)C2O)c(=O)n1C | {
"ESOL (logS)": -1.9404334000000052,
"LogP": -4.509299999999993,
"Molecular Weight": 434.4020000000002,
"QED": 0.21996934284103697
} | C16H26N4O10 | ['[3*]OC', '[14*]c1nc([14*])n(C)c(=O)c1[16*]', '[5*]N[5*]', '[13*]C1OCC(O)C(O)C1O', '[5*]N[5*]', '[13*]C1OCC(O)C(O)C1O'] | [['[3*]OC', '[14*]c1nc([14*])n(C)c(=O)c1[16*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])n(C)c(=O)c1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])n(C)c(=O)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[13*]C1OCC(O)C(O)C1O', ['5', '13']], ['[5*]N[5*]', '[13*]C1OCC(O)C(O)C1O', ['5', '13']]] |
O=C(CCC1CCCC1)Nc1ccc(Oc2ncccn2)cc1 | {
"ESOL (logS)": -8.512601,
"LogP": 4.177800000000002,
"Molecular Weight": 311.38500000000005,
"QED": 0.8689752930402979
} | C18H21N3O2 | ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ncccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CCn1ccc(C(=O)Nc2nc(-c3ccc(C)cc3C)cs2)n1 | {
"ESOL (logS)": -6.882088200000002,
"LogP": 3.895640000000002,
"Molecular Weight": 326.425,
"QED": 0.7908898140618171
} | C17H18N4OS | ['[8*]CC', '[9*]n1ccc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]CC', '[9*]n1ccc([14*])n1', ['8', '9']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1C', ['14', '16']]] |
Cc1cc(Nc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)nc(N)n1 | {
"ESOL (logS)": -7.007755200000002,
"LogP": 5.084620000000002,
"Molecular Weight": 345.23300000000006,
"QED": 0.6943947990713142
} | C17H14Cl2N4 | ['[14*]c1cc(C)nc(N)n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[5*]N[5*]', '[14*]c1cc(C)nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cc(Cl)cc(Cl)c1', ['16', '16']]] |
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