smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cccc(C)c1NC(=O)CSc1nnc2c3c4c(sc3nc(C)n12)C[C@H](C)CC4 | {
"ESOL (logS)": -8.297562000000005,
"LogP": 5.1198600000000045,
"Molecular Weight": 451.6210000000003,
"QED": 0.43612414974498165
} | C23H25N5OS2 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc2c3c4c(sc3nc(C)n12)C[C@H](C)CC4'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc2c3c4c(sc3nc(C)n12)C[C@H](C)CC4', ['11', '14']]] |
CN(CCCC(C#N)(c1ccccc1)c1ccccc1)Cc1c2ccccc2cc2ccccc12.Cl | {
"ESOL (logS)": -13.798792000000004,
"LogP": 8.136680000000004,
"Molecular Weight": 491.07800000000026,
"QED": 0.20512188334954168
} | C33H31ClN2 | ['[5*]N([5*])C', '[4*]CCCC([8*])([8*])C#N', '[16*]c1ccccc1', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1c2ccccc2cc2ccccc12', 'Cl'] | [['[4*]CCCC([8*])([8*])C#N', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCCC([8*])([8*])C#N', '[16*]c1ccccc1', ['8', '16']], ['[4*]CCCC([8*])([8*])C#N', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1c2ccccc2cc2ccccc12', ['8', '16']]] |
Cc1cc(Nc2nccc3nc(-c4c(Cl)cc(CO)cc4Cl)sc23)ncn1 | {
"ESOL (logS)": -7.949150400000002,
"LogP": 4.999420000000003,
"Molecular Weight": 418.309,
"QED": 0.4854160649217558
} | C18H13Cl2N5OS | ['[14*]c1cc(C)ncn1', '[5*]N[5*]', '[14*]c1nc2ccnc([14*])c2s1', '[16*]c1cc(Cl)c([16*])c(Cl)c1', '[8*]CO'] | [['[5*]N[5*]', '[14*]c1cc(C)ncn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccnc([14*])c2s1', ['5', '14']], ['[8*]CO', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['8', '16']], ['[14*]c1nc2ccnc([14*])c2s1', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['14', '16']]] |
O=c1[nH]c2c(c(=O)[nH]1)C(c1cc3ccccc3n1Cc1ccccc1)c1c([nH]c(=O)[nH]c1=O)O2 | {
"ESOL (logS)": -5.312747000000001,
"LogP": 1.7286999999999995,
"Molecular Weight": 455.4300000000002,
"QED": 0.32107061121030606
} | C24H17N5O5 | ['[9*]n1c(C2c3c([nH]c(=O)[nH]c3=O)Oc3[nH]c(=O)[nH]c(=O)c32)cc2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1c(C2c3c([nH]c(=O)[nH]c3=O)Oc3[nH]c(=O)[nH]c(=O)c32)cc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CS(=O)(=O)O.CS(=O)(=O)O.Cc1[nH]c(-c2ccccc2Cl)nc1C(=O)N=C(N)N | {
"ESOL (logS)": -3.7974354000000026,
"LogP": 0.46012000000000164,
"Molecular Weight": 469.92900000000026,
"QED": 0.2319575941382419
} | C14H20ClN5O7S2 | ['CS(=O)(=O)O', 'CS(=O)(=O)O', '[14*]c1nc([14*])c(C)[nH]1', '[16*]c1ccccc1Cl', '[6*]C(=O)N=C(N)N'] | [['[6*]C(=O)N=C(N)N', '[14*]c1nc([14*])c(C)[nH]1', ['6', '14']], ['[14*]c1nc([14*])c(C)[nH]1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CCOc1cc(F)ccc1NC(=O)NCCc1cn2ccccc2n1 | {
"ESOL (logS)": -8.0455878,
"LogP": 3.2363000000000017,
"Molecular Weight": 342.374,
"QED": 0.7225795478819711
} | C18H19FN4O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cn2ccccc2n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[4*]CC[8*]', '[14*]c1cn2ccccc2n1', ['8', '14'... |
Cc1cc(C(=O)NCc2ccc(-n3cnc4ccccc43)nc2)n(C)n1 | {
"ESOL (logS)": -5.9928674000000015,
"LogP": 2.3924200000000004,
"Molecular Weight": 346.3940000000001,
"QED": 0.6154074832692421
} | C19H18N6O | ['[14*]c1cc(C)nn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[9*]n1cnc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)nn1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[9*]n1cnc2ccccc21', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
Cc1nnc(SC(C)C(=O)NCCc2ccc(F)cc2)s1 | {
"ESOL (logS)": -7.6815164000000005,
"LogP": 2.825120000000001,
"Molecular Weight": 325.434,
"QED": 0.8299189177503162
} | C14H16FN3OS2 | ['[14*]c1nnc(C)s1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)s1', ['11', '14']]] |
COc1ccc(NC(=O)CSc2nc(C)c(C)c(C)n2)c(OC)c1 | {
"ESOL (logS)": -7.956539800000002,
"LogP": 3.149860000000001,
"Molecular Weight": 347.4400000000001,
"QED": 0.6391183238319894
} | C17H21N3O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)c(C)c(C)n1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(C)c(C)c(C)n1', ['11', '14']]... |
COC(=O)c1cccc(S(=O)(=O)N(CC2CCOC2)C2CC2)c1 | {
"ESOL (logS)": -7.101924599999999,
"LogP": 1.6628,
"Molecular Weight": 339.41300000000007,
"QED": 0.7371926182706473
} | C16H21NO5S | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
CCCN1C(=O)C(O)(C2CC(=O)CC(C)(C)O2)c2ccccc21 | {
"ESOL (logS)": -5.057011999999999,
"LogP": 2.1574999999999998,
"Molecular Weight": 317.38499999999993,
"QED": 0.9274925108471201
} | C18H23NO4 | ['CCCN1C(=O)C(O)(C2CC(=O)CC(C)(C)O2)c2ccccc21'] | [] |
COC(=O)c1ccc(C(=O)N(CCC(N)=O)c2cccc(C)c2)cc1 | {
"ESOL (logS)": -7.5117563999999994,
"LogP": 2.30382,
"Molecular Weight": 340.379,
"QED": 0.8171741063119613
} | C19H20N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC(N)=O', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOC(=O)c1[nH]c(-c2ccco2)nc1NC(=O)Cc1cccs1 | {
"ESOL (logS)": -7.839489,
"LogP": 3.089100000000001,
"Molecular Weight": 345.3800000000001,
"QED": 0.6691838710804544
} | C16H15N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])[nH]1', '[14*]c1ccco1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc([14*])c([14*])[nH]1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])[nH]1', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[14*]c1nc([14*])... |
Cc1cc(C(=O)N(C)Cc2ccc(Br)cc2)c(C)o1 | {
"ESOL (logS)": -6.402270600000002,
"LogP": 3.9311400000000027,
"Molecular Weight": 322.20200000000006,
"QED": 0.8577321840090255
} | C15H16BrNO2 | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
Cc1noc(C)c1Cn1nc(C#N)cc1-c1cccs1 | {
"ESOL (logS)": -5.402877400000001,
"LogP": 3.136420000000002,
"Molecular Weight": 284.344,
"QED": 0.7406553119677788
} | C14H12N4OS | ['[16*]c1c(C)noc1C', '[8*]C[8*]', '[9*]n1nc(C#N)cc1[14*]', '[14*]c1cccs1'] | [['[8*]C[8*]', '[9*]n1nc(C#N)cc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[9*]n1nc(C#N)cc1[14*]', '[14*]c1cccs1', ['14', '14']]] |
COC(=O)C(C)(C)NC(=O)CCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -5.8544688,
"LogP": 1.4156999999999993,
"Molecular Weight": 293.3190000000001,
"QED": 0.8310294025014019
} | C15H19NO5 | ['[3*]OC', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C([4*])(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)cc1.Cl | {
"ESOL (logS)": -9.203297400000004,
"LogP": 4.5872000000000055,
"Molecular Weight": 359.8970000000001,
"QED": 0.7526816047593743
} | C21H26ClNO2 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[4*]CC=[7*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCC2', 'Cl'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[4*]CC=[7*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[7*]=Cc1ccc([16*])cc1', '[4*]CC=[7*]', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCC2', ['8', '16']]] |
CCc1nc(C(=O)N2CCCC[C@@H]2CCc2ccccc2)c[nH]1 | {
"ESOL (logS)": -7.540607800000002,
"LogP": 3.5996000000000024,
"Molecular Weight": 311.4289999999999,
"QED": 0.9169204526928916
} | C19H25N3O | ['[8*]CC', '[14*]c1c[nH]c([14*])n1', '[1*]C([6*])=O', '[5*]N1CCCC[C@@H]1[13*]', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1c[nH]c([14*])n1', ['6', '14']], ['[8*]CC[8*]', '[5*]N1CCCC[C@@H]1[13*]', ['8', '13']], ['[8*]CC', '[14*]c1c[nH]c([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccncc1NC(=O)NCCOc1c(C)cccc1C | {
"ESOL (logS)": -7.086755600000002,
"LogP": 3.2073600000000013,
"Molecular Weight": 299.374,
"QED": 0.8333208331491477
} | C17H21N3O2 | ['[16*]c1cnccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1c(C)cccc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']]] |
COC(=O)C1(c2ccccc2)C(=O)N(C(C)(C)c2cc(Cl)cc(Cl)c2)C=C1C(F)F | {
"ESOL (logS)": -9.517001000000004,
"LogP": 5.330700000000004,
"Molecular Weight": 454.3000000000001,
"QED": 0.45340251099418555
} | C22H19Cl2F2NO3 | ['[3*]OC', '[1*]C([6*])=O', '[10*]N1C=C(C(F)F)C([15*])([15*])C1=O', '[16*]c1ccccc1', '[8*]C([8*])(C)C', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[10*]N1C=C(C(F)F)C([15*])([15*])C1=O', ['6', '15']], ['[8*]C([8*])(C)C', '[10*]N1C=C(C(F)F)C([15*])([15*])C1=O', ['8', '10']], ['[8*]C([8*])(C)C', '[16*]c1cc(Cl)cc(Cl)c1', ['8', '16']], ['[10*]N1C=C(C(F)F)C([15*])([15*])C1=O', '[16*]c1ccccc1', ['15', '16']]] |
O=C(NCCc1cccs1)c1cccc2[nH]ccc12 | {
"ESOL (logS)": -6.229410400000001,
"LogP": 3.201900000000001,
"Molecular Weight": 270.357,
"QED": 0.7510019578996406
} | C15H14N2OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[16*]c1cccc2[nH]ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2[nH]ccc12', ['6', '16']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1ccc2c(c1)nc(Cn1nnc3ccccc31)n2CCN(C)C | {
"ESOL (logS)": -6.918019000000002,
"LogP": 2.699320000000001,
"Molecular Weight": 334.42700000000013,
"QED": 0.5630100661877308
} | C19H22N6 | ['[9*]n1c([14*])nc2cc(C)ccc21', '[8*]C[8*]', '[9*]n1nnc2ccccc21', '[4*]CC[8*]', '[5*]N(C)C'] | [['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[8*]C[8*]', '[9*]n1nnc2ccccc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2cc(C)ccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cc(C)ccc21', ['8', '14']]] |
Cc1cccnc1CNC(=O)NCCNC(=O)Cc1ccc(F)cc1 | {
"ESOL (logS)": -7.822166599999999,
"LogP": 1.6872199999999997,
"Molecular Weight": 344.39000000000004,
"QED": 0.6685377426465097
} | C18H21FN4O2 | ['[14*]c1ncccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncccc1C', ['8', '14']], ['[1*]C(=O)C[8*]',... |
CC[C@H]1C(=O)NCCN1C(=O)CCNc1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -6.518457799999999,
"LogP": 1.1338,
"Molecular Weight": 320.34900000000005,
"QED": 0.6038013986133676
} | C15H20N4O4 | ['[8*]CC', '[5*]N1CCNC(=O)[C@@H]1[13*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCNC(=O)[C@@H]1[13*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[N+](=O)[O-]', ['5', '16']], ['[8*]CC', '[5*]N1CCNC(=O)[C@@H]1[13*]', ['8', '13']]] |
Cc1oc2c(Br)cccc2c1[N+](=O)[O-] | {
"ESOL (logS)": -4.119050600000001,
"LogP": 3.411920000000001,
"Molecular Weight": 256.055,
"QED": 0.5798073204248381
} | C9H6BrNO3 | ['Cc1oc2c(Br)cccc2c1[N+](=O)[O-]'] | [] |
Cc1cccc(C(=O)N2CCCC2)c1NC(=O)c1ccc(F)nc1 | {
"ESOL (logS)": -5.726600400000001,
"LogP": 3.0174200000000013,
"Molecular Weight": 327.359,
"QED": 0.8815940434185031
} | C18H18FN3O2 | ['[16*]c1cccc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N1CCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)nc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)nc1', ['6', '16']]] |
Cn1ccnc1CN1CCN(Cc2ccc(C#N)cc2)CC1 | {
"ESOL (logS)": -5.315453400000001,
"LogP": 1.6095799999999998,
"Molecular Weight": 295.3900000000001,
"QED": 0.8596221409881802
} | C17H21N5 | ['[14*]c1nccn1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
CC(C)(C)c1nnc(C2CCN(S(=O)(=O)Cc3ccccc3)C2)o1 | {
"ESOL (logS)": -6.3290592000000006,
"LogP": 2.686400000000001,
"Molecular Weight": 349.456,
"QED": 0.8480569385789645
} | C17H23N3O3S | ['[8*]C(C)(C)C', '[14*]c1nnc([14*])o1', '[5*]N1CCC([15*])C1', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[5*]N1CCC([15*])C1', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[5*]N1CCC([15*])C1', ['14', '15']]] |
COc1ccc(Cl)c(NCC(=O)NCc2ccco2)c1 | {
"ESOL (logS)": -7.3934126000000004,
"LogP": 2.669900000000001,
"Molecular Weight": 294.738,
"QED": 0.8596038342840857
} | C14H15ClN2O3 | ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Oc1ccc(CNCc2cccc3ccccc23)c2cccnc12 | {
"ESOL (logS)": -7.180747600000003,
"LogP": 4.3834000000000035,
"Molecular Weight": 314.3880000000001,
"QED": 0.5872578414429693
} | C21H18N2O | ['[16*]c1ccc(O)c2ncccc12', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(O)c2ncccc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
CC(C)[C@]1(O)CC[C@]2(C(=O)O[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@H](O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]21 | {
"ESOL (logS)": -10.78842340000001,
"LogP": -0.7164999999999841,
"Molecular Weight": 975.1319999999998,
"QED": 0.12027790132456637
} | C48H78O20 | ['[8*]C(C)C', '[15*][C@]12CC[C@]([15*])(O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@@H](O)[C@]([15*])(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[1*]C([6*])=O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[4*]C[8*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[8*]CO', '[3*]O[3*]', '... | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', ['3', ... |
c1ccc(-n2nnnc2CN(CC2CCCO2)CC2CCCO2)cc1 | {
"ESOL (logS)": -7.835321199999999,
"LogP": 1.8222999999999996,
"Molecular Weight": 343.4310000000001,
"QED": 0.7640271414422474
} | C18H25N5O2 | ['[16*]c1ccccc1', '[9*]n1nnnc1[14*]', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '... |
CC1CCCN(C(=O)NC2CCC3(CC2)OCCO3)CC1 | {
"ESOL (logS)": -3.731079200000001,
"LogP": 2.5037000000000003,
"Molecular Weight": 296.411,
"QED": 0.8086308367200498
} | C16H28N2O3 | ['[5*]N1CCCC(C)CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC2(CC1)OCCO2'] | [['[1*]C([1*])=O', '[5*]N1CCCC(C)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC2(CC1)OCCO2', ['5', '15']]] |
CCOc1cc(F)ccc1NC(=O)NCCC(=O)N(C)C | {
"ESOL (logS)": -6.942691999999999,
"LogP": 1.8241999999999998,
"Molecular Weight": 297.33,
"QED": 0.8411983116256048
} | C14H20FN3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16'... |
CCN1C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@@H](c2ccccc2)C(C(=O)OC)=C1C | {
"ESOL (logS)": -10.297475800000003,
"LogP": 3.6818000000000026,
"Molecular Weight": 453.53900000000016,
"QED": 0.6107930801926275
} | C25H31N3O5 | ['[4*]CC', '[1*]C(=O)C1=C(C)N([5*])C(N[5*])=N[C@H]1[13*]', '[4*]C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(=O)C1=C(C)N([5*])C(N[5*])=N[C@H]1[13*]', '[3*]OC', ['1', '3']], ['[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', '[1*]C(=O)C1=C(C)N([5*])C(N[5*])=N[C@H]1[13*]',... |
O=C(c1cccc(F)c1F)N1CCC2CCCCC21 | {
"ESOL (logS)": -4.281663600000001,
"LogP": 3.369500000000002,
"Molecular Weight": 265.3029999999999,
"QED": 0.7620454508806968
} | C15H17F2NO | ['[1*]C([6*])=O', '[16*]c1cccc(F)c1F', '[5*]N1CCC2CCCCC21'] | [['[1*]C([6*])=O', '[5*]N1CCC2CCCCC21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1F', ['6', '16']]] |
Cn1cc(CC(=O)Nc2ccc(F)c(C#N)c2)c2ccccc21 | {
"ESOL (logS)": -5.824710000000001,
"LogP": 3.370280000000002,
"Molecular Weight": 307.32800000000003,
"QED": 0.80625082390896
} | C18H14FN3O | ['[16*]c1cn(C)c2ccccc12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cn(C)c2ccccc12', ['8', '16']]] |
COc1ccc(-c2nn3cccnc3c2CC#N)c(OC)c1 | {
"ESOL (logS)": -5.7908822,
"LogP": 2.4795800000000003,
"Molecular Weight": 294.314,
"QED": 0.7388295903243689
} | C16H14N4O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nn2cccnc2c1[16*]', '[8*]CC#N', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC#N', '[14*]c1nn2cccnc2c1[16*]', ['8', '16']], ['[14*]c1nn2cccnc2c1[16*]', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CCc1noc(CC)c1CNC(=O)c1cccc(OC)c1 | {
"ESOL (logS)": -7.462691400000001,
"LogP": 2.7380000000000013,
"Molecular Weight": 288.34700000000004,
"QED": 0.8873541209109161
} | C16H20N2O3 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1no... |
CC(=O)c1ccccc1-c1nc(N)nc2[nH]cnc12 | {
"ESOL (logS)": -3.5652039999999996,
"LogP": 1.8047,
"Molecular Weight": 253.265,
"QED": 0.6785276290919139
} | C13H11N5O | ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', '[14*]c1nc(N)nc2[nH]cnc12'] | [['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[14*]c1nc(N)nc2[nH]cnc12', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Cc1ccc(CNc2cn[nH]c(=O)c2Br)cc1 | {
"ESOL (logS)": -5.099082,
"LogP": 2.4529199999999998,
"Molecular Weight": 294.15200000000004,
"QED": 0.9138934353959256
} | C12H12BrN3O | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cn[nH]c(=O)c1Br'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c(=O)c1Br', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COC(=O)c1ccc(OCC2CCOC2)c(N)c1 | {
"ESOL (logS)": -4.888489399999999,
"LogP": 1.4707000000000001,
"Molecular Weight": 251.28199999999993,
"QED": 0.647833214426086
} | C13H17NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
Nc1occc1C(=O)c1cncc(Br)c1 | {
"ESOL (logS)": -4.063597400000001,
"LogP": 2.2503,
"Molecular Weight": 267.082,
"QED": 0.8470256840554776
} | C10H7BrN2O2 | ['[16*]c1ccoc1N', '[6*]C([6*])=O', '[16*]c1cncc(Br)c1'] | [['[6*]C([6*])=O', '[16*]c1ccoc1N', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cncc(Br)c1', ['6', '16']]] |
O=C(N/N=C/c1ccc(OC(=O)c2cccc(F)c2)cc1)c1cccnc1 | {
"ESOL (logS)": -7.415151600000001,
"LogP": 3.203800000000001,
"Molecular Weight": 363.348,
"QED": 0.32667106238411137
} | C20H14FN3O3 | ['[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[16*]c1cccnc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
CC(C)(C)Oc1cc(CNC(=O)COc2ccccc2Cl)ccn1 | {
"ESOL (logS)": -8.385471,
"LogP": 3.6075000000000017,
"Molecular Weight": 348.83,
"QED": 0.86592795838001
} | C18H21ClN2O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16... |
O=C(N1CCOCC1)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 | {
"ESOL (logS)": -4.9137754000000005,
"LogP": 2.5234000000000005,
"Molecular Weight": 376.4570000000001,
"QED": 0.8082338175322279
} | C18H21FN4O2S | ['[1*]C([1*])=O', '[5*]N1CCOCC1', '[5*]N1CCN([5*])CC1', '[14*]c1csc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1nc(-c2ccco2)ccc1C(=O)N1CCCC(C(N)=O)C1 | {
"ESOL (logS)": -4.924951,
"LogP": 1.98752,
"Molecular Weight": 313.357,
"QED": 0.938023407470274
} | C17H19N3O3 | ['[14*]c1ccc([16*])c(C)n1', '[14*]c1ccco1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '16']], ['[14*]c1ccc([16*])c(C)n1', '[14*]c1ccco1', ['14', '14']]] |
COc1ccc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)cn1 | {
"ESOL (logS)": -9.619786800000004,
"LogP": 5.0518000000000045,
"Molecular Weight": 422.4440000000001,
"QED": 0.3851661091363192
} | C25H18N4O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[14*]c1nc2ccccc2[nH]1'] | [['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1nc2ccccc2[nH]1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1ccc([16*])cn1', '[14*]c1ncccc1[16*]', ['16', '... |
Cc1ccc(CNC(=O)CCc2ccccn2)cc1 | {
"ESOL (logS)": -6.581447200000001,
"LogP": 2.6390200000000013,
"Molecular Weight": 254.33300000000003,
"QED": 0.8908936440320697
} | C16H18N2O | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Brc1cncc(-c2nnc(/C=C/c3ccc4c(c3)OCO4)o2)c1 | {
"ESOL (logS)": -6.361219600000002,
"LogP": 3.7932000000000015,
"Molecular Weight": 372.17800000000017,
"QED": 0.6968058029577281
} | C16H10BrN3O3 | ['[16*]c1cncc(Br)c1', '[7*]=Cc1nnc([14*])o1', '[7*]=Cc1ccc2c(c1)OCO2'] | [['[7*]=Cc1nnc([14*])o1', '[7*]=Cc1ccc2c(c1)OCO2', ['7', '7']], ['[7*]=Cc1nnc([14*])o1', '[16*]c1cncc(Br)c1', ['14', '16']]] |
C[NH2+]C[C@@H](C)C(=O)N(C)Cc1ccc(C)o1 | {
"ESOL (logS)": -4.975638,
"LogP": 0.3757200000000003,
"Molecular Weight": 225.31199999999998,
"QED": 0.787130135426888
} | C12H21N2O2+ | ['[5*][NH2+]C', '[1*]C(=O)[C@H](C)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccc(C)o1'] | [['[1*]C(=O)[C@H](C)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@H](C)C[4*]', '[5*][NH2+]C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
CC(NC(=O)c1ccccc1F)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.924205200000001,
"LogP": 3.5949000000000026,
"Molecular Weight": 279.26099999999997,
"QED": 0.9135412356287703
} | C15H12F3NO | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
Cc1c(C(=O)NCCSCc2cccc(C(F)(F)F)c2)cnn1-c1ccc(F)cc1 | {
"ESOL (logS)": -10.553411,
"LogP": 5.001820000000003,
"Molecular Weight": 437.46200000000005,
"QED": 0.41797884444049294
} | C21H19F4N3OS | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1',... |
Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)CC(C)C | {
"ESOL (logS)": -7.023264400000001,
"LogP": 4.182820000000002,
"Molecular Weight": 309.3690000000001,
"QED": 0.7845858229635158
} | C18H19N3O2 | ['[16*]c1ccc([16*])c(C)c1', '[14*]c1nc2ncccc2o1', '[5*]N[5*]', '[1*]C(=O)CC(C)C'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[14*]c1nc2ncccc2o1', '[16*]c1ccc([16*])c(C)c1', ['14', '16']]] |
CCN1CC(C(=O)NCc2ccnc(OCC3CC3)c2)CC1=O | {
"ESOL (logS)": -7.5114618,
"LogP": 1.3549999999999993,
"Molecular Weight": 317.3890000000001,
"QED": 0.8239716482690018
} | C17H23N3O3 | ['[8*]CC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '1... |
CCN(CC)c1ccc2cc(C(N)=S)c(=N)oc2c1 | {
"ESOL (logS)": -5.6187195,
"LogP": 2.39267,
"Molecular Weight": 275.377,
"QED": 0.8408510027190725
} | C14H17N3OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc2cc(C(N)=S)c(=N)oc2c1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc2cc(C(N)=S)c(=N)oc2c1', ['5', '16']]] |
Fc1ccc2c(c1C(F)(F)F)C(c1nc[nH]n1)NCC2 | {
"ESOL (logS)": -3.4091894000000007,
"LogP": 2.1977,
"Molecular Weight": 286.2320000000001,
"QED": 0.790182169614391
} | C12H10F4N4 | ['[16*]c1c(F)ccc2c1C(c1nc[nH]n1)NCC2', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1c(F)ccc2c1C(c1nc[nH]n1)NCC2', ['8', '16']]] |
CS[C@H]1CCC[C@@H](NC(=O)C=C2CN(C(=O)OC(C)(C)C)C2)C1 | {
"ESOL (logS)": -5.701988800000002,
"LogP": 2.9539000000000017,
"Molecular Weight": 340.48900000000015,
"QED": 0.8026380805024328
} | C17H28N2O3S | ['[11*]SC', '[15*][C@@H]1CCC[C@H]([15*])C1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[5*]N1CC(=[7*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC(=[7*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[15*][C@@H]1CCC[C@H]([15*])C1', ['5', '15']], ['[1*]C(=O)C=[7*]', '[5*]N1CC(=[7*])C1', ['7', '7']], ['[11*]SC', '[15*][... |
C#CCOc1cccc(Cc2cnc(NC(=O)CSc3nc(C)cc(C)n3)s2)c1 | {
"ESOL (logS)": -10.310846400000003,
"LogP": 3.8835400000000027,
"Molecular Weight": 424.5510000000001,
"QED": 0.33590505533774423
} | C21H20N4O2S2 | ['[4*]CC#C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[14*]c1cnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)cc(C)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([16*])... |
COc1ccc(C(O)C(C)NC(=O)c2cc(C)on2)cc1 | {
"ESOL (logS)": -6.0393954,
"LogP": 1.8435199999999998,
"Molecular Weight": 290.31899999999996,
"QED": 0.8774415886914996
} | C15H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C(C)C([8*])O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[4*]C(C)C([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ncoc1-c1nnc(SCC(O)CN2CC[C@@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C | {
"ESOL (logS)": -10.087890600000003,
"LogP": 4.129920000000003,
"Molecular Weight": 493.55500000000023,
"QED": 0.49596569306588895
} | C23H26F3N5O2S | ['[14*]c1ocnc1C', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[4*]CC(O)C[4*]', '[5*]N1CC[C@@]2(C[C@H]2[15*])C1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[4*]CC(O)C[4*]', '[5*]N1CC[C@@]2(C[C@H]2[15*])C1', ['4', '5']], ['[4*]CC(O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1ocnc1C', '[14*]c1nnc([14*])n1C', ['14', '14']], ['[5*]N1CC[C@@]2(C[C@H]2[15*])C1', '[1... |
CN(C)C(=O)N1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21 | {
"ESOL (logS)": -5.170427200000002,
"LogP": 3.0295000000000023,
"Molecular Weight": 355.7810000000001,
"QED": 0.6129441208900114
} | C18H14ClN3O3 | ['[5*]N(C)C', '[1*]C(=O)N1C(=O)C(=[7*])c2c(Cl)cccc21', '[6*]C(=O)C=[7*]', '[16*]c1cccnc1'] | [['[1*]C(=O)N1C(=O)C(=[7*])c2c(Cl)cccc21', '[5*]N(C)C', ['1', '5']], ['[6*]C(=O)C=[7*]', '[16*]c1cccnc1', ['6', '16']], ['[1*]C(=O)N1C(=O)C(=[7*])c2c(Cl)cccc21', '[6*]C(=O)C=[7*]', ['7', '7']]] |
COc1cc(C(=O)c2cc3c(NC(=O)CI)cccc3o2)cc(OC)c1OC | {
"ESOL (logS)": -10.188420800000003,
"LogP": 4.063100000000002,
"Molecular Weight": 495.2690000000002,
"QED": 0.30241572967213975
} | C20H18INO6 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[6*]C([6*])=O', '[14*]c1cc2c([16*])cccc2o1', '[5*]N[5*]', '[1*]C(=O)CI', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)CI', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc2c([16*])cccc2o1', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1cc2c(... |
Cc1ccc(CNC(=O)c2ccc3c(c2)CN(S(=O)(=O)c2cccc(C)c2)CCO3)cc1 | {
"ESOL (logS)": -8.408018200000004,
"LogP": 3.816740000000003,
"Molecular Weight": 450.5600000000003,
"QED": 0.6413285564685733
} | C25H26N2O4S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCOc2ccc([16*])cc2C1', '[12*]S(=O)(=O)c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOc2ccc([16*])cc2C1', '[12*]S(=O)(=O)c1cccc(C)c1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCOc2ccc([16*])cc2C1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COc1ccc(Cl)cc1-c1cc(C(CC(=O)O)c2nnc(C)o2)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -9.976415600000003,
"LogP": 5.3324200000000035,
"Molecular Weight": 440.8050000000001,
"QED": 0.5570936517764884
} | C20H16ClF3N2O4 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C([8*])CC(=O)O', '[14*]c1nnc(C)o1', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[8*]C([8*])CC(=O)O', '[14*]c1nnc(C)o1', ['8', '14']], ['[8*]C([8*])CC(=O)O', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[16*]c1ccc(Cl)cc1[16*]', '[16*]c1cc([16*])cc([16*])c1', ['16', '16']]] |
COc1cc(NCc2cccs2)ccc1S(=O)(=O)N(C)C | {
"ESOL (logS)": -7.557979600000001,
"LogP": 2.6191000000000013,
"Molecular Weight": 326.4430000000001,
"QED": 0.886376412654199
} | C14H18N2O3S2 | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[5*]N(C)C'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C(C1CC1)N1CCC(Oc2cnc3ccccc3n2)CC1 | {
"ESOL (logS)": -5.157667600000001,
"LogP": 2.4096,
"Molecular Weight": 297.3580000000001,
"QED": 0.8727457318242219
} | C17H19N3O2 | ['[1*]C([6*])=O', '[15*]C1CC1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1cnc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1cnc2ccccc2n1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
COCC(C)NS(=O)(=O)c1cc(NC(C)=O)ccc1OC | {
"ESOL (logS)": -7.128633799999999,
"LogP": 0.9667999999999995,
"Molecular Weight": 316.3790000000001,
"QED": 0.7814727606199625
} | C13H20N2O5S | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[5*]N[5*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '16']]... |
CCCN(CCC)[C@H]1CCc2cccc(-c3cccs3)c2C1 | {
"ESOL (logS)": -9.490234000000004,
"LogP": 5.394400000000005,
"Molecular Weight": 313.51000000000005,
"QED": 0.6904325933449573
} | C20H27NS | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[15*][C@H]1CCc2cccc([16*])c2C1', '[14*]c1cccs1'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@H]1CCc2cccc([16*])c2C1', ['5', '15']], ['[14*]c1cccs1', '[15*][C@H]1CCc2cccc([16*])c2C1', ['14', '16']]] |
O=C([O-])Cn1cccc1C(=O)N1CC[NH+]2CCC[C@@H]2C1 | {
"ESOL (logS)": -2.0263018000000015,
"LogP": -2.258899999999997,
"Molecular Weight": 277.32399999999996,
"QED": 0.6779009451522272
} | C14H19N3O3 | ['[8*]CC(=O)[O-]', '[9*]n1cccc1[14*]', '[1*]C([6*])=O', '[5*]N1CC[NH+]2CCC[C@@H]2C1'] | [['[1*]C([6*])=O', '[5*]N1CC[NH+]2CCC[C@@H]2C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cccc1[14*]', ['6', '14']], ['[8*]CC(=O)[O-]', '[9*]n1cccc1[14*]', ['8', '9']]] |
COc1ccc(C(=O)Nc2ccc(OCCNC(C)=O)cc2)nn1 | {
"ESOL (logS)": -7.3291448,
"LogP": 1.2523999999999997,
"Molecular Weight": 330.34400000000005,
"QED": 0.7408815000955402
} | C16H18N4O4 | ['[3*]OC', '[14*]c1ccc([14*])nn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']],... |
Cc1nn(CC(=O)Nc2sc(C)c(C)c2C(N)=O)c(C)c1Cl | {
"ESOL (logS)": -6.0698296,
"LogP": 2.569280000000001,
"Molecular Weight": 340.836,
"QED": 0.8957859315343889
} | C14H17ClN4O2S | ['[9*]n1nc(C)c(Cl)c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', ['5', '14']], ['[6*]C(N)=O', '[14*]c1sc(C)c(C)c1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c(Cl)c1C', ['8', '9']]] |
CN(C(=O)NCC1CCCO1)C1(CCO)CCOCC1 | {
"ESOL (logS)": -5.3846983999999996,
"LogP": 0.7383999999999993,
"Molecular Weight": 286.372,
"QED": 0.781758117660525
} | C14H26N2O4 | ['[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[15*]C1([15*])CCOCC1', '[8*]CCO'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCOCC1', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]CCO', '[15*]C1([15*])CCOCC1', ['8', '15']]] |
COc1ccc2nccc([C@@H](O)CNCCCN(C)CCOc3cc(F)cc(F)c3)c2c1.O=C(O)C(=O)O | {
"ESOL (logS)": -12.9500658,
"LogP": 2.7011000000000003,
"Molecular Weight": 535.5440000000003,
"QED": 0.20204411611244086
} | C26H31F2N3O7 | ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', '[4*]C[C@@H]([8*])O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cc(F)cc(F)c1', 'O=C(O)C(=O)O'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(F)cc(F)c1', ['3', '16']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4',... |
C/C(NC[C@@H]1CCCO1)=C1\C(=O)N(c2ccc(F)cc2)N=C1c1ccccc1 | {
"ESOL (logS)": -7.842593000000002,
"LogP": 3.619200000000003,
"Molecular Weight": 379.43500000000006,
"QED": 0.8076392465349808
} | C22H22FN3O2 | ['[5*]NC(=[7*])C', '[4*]C[8*]', '[13*][C@@H]1CCCO1', '[7*]=C1C(=O)N([10*])N=C1c1ccccc1', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]NC(=[7*])C', ['4', '5']], ['[5*]NC(=[7*])C', '[7*]=C1C(=O)N([10*])N=C1c1ccccc1', ['7', '7']], ['[4*]C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']], ['[7*]=C1C(=O)N([10*])N=C1c1ccccc1', '[16*]c1ccc(F)cc1', ['10', '16']]] |
CCc1nc(C(=O)OCC(=O)Nc2ccc(F)cc2F)co1 | {
"ESOL (logS)": -6.523328200000001,
"LogP": 2.3107000000000006,
"Molecular Weight": 310.25600000000003,
"QED": 0.8570643649349035
} | C14H12F2N2O4 | ['[8*]CC', '[14*]c1coc([14*])n1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[8*]CC', '[14*]c1coc([14*])n1', ['8', '14']]] |
O=c1c2c([nH]c3ccccc13)CCCC2 | {
"ESOL (logS)": -2.4597156,
"LogP": 2.4069000000000003,
"Molecular Weight": 199.25299999999993,
"QED": 0.6939990633013384
} | C13H13NO | ['O=c1c2c([nH]c3ccccc13)CCCC2'] | [] |
COc1cc(OC)cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1 | {
"ESOL (logS)": -8.102618800000002,
"LogP": 3.5081000000000024,
"Molecular Weight": 313.309,
"QED": 0.3527720721527716
} | C17H15NO5 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1', ['7', '7']]] |
CS(=O)(=O)N(Cc1ccccc1C#N)c1ccc(Cl)cc1F | {
"ESOL (logS)": -6.792201600000002,
"LogP": 3.316980000000002,
"Molecular Weight": 338.79100000000005,
"QED": 0.8587771951529851
} | C15H12ClFN2O2S | ['[12*]S(C)(=O)=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1C#N', '[16*]c1ccc(Cl)cc1F'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1F', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
CC(NCc1ccc(OCC(F)(F)F)cc1)C(N)=O | {
"ESOL (logS)": -6.665192599999999,
"LogP": 1.5911000000000002,
"Molecular Weight": 276.258,
"QED": 0.8289954045184649
} | C12H15F3N2O2 | ['[4*]C(C)C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Oc1ccc(-c2nnc(SCCCN3CCN(c4nc5ccccc5o4)CC3)o2)cc1 | {
"ESOL (logS)": -9.521969000000002,
"LogP": 3.887800000000002,
"Molecular Weight": 437.5250000000002,
"QED": 0.34139388819677396
} | C22H23N5O3S | ['[16*]c1ccc(O)cc1', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1nc2ccccc2o1'] | [['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2ccccc2o1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
O=C(N[C@@H](CNC(=O)C1CCCn2c(/C=C/C3CCNCC3)nnc21)C(=O)O)OCc1ccccc1 | {
"ESOL (logS)": -9.835104600000001,
"LogP": 1.6641000000000001,
"Molecular Weight": 496.56800000000027,
"QED": 0.4098296829756678
} | C25H32N6O5 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', '[1*]C(=O)C1CCCn2c(C=[7*])nnc21', '[7*]=CC1CCNCC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C1CCCn2c(C=[7*])nnc21', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C1CCCn2c(C=[7... |
COC1=CC(=O)[C@@]2(C)[C@](O)(CC[C@@]3(C)Oc4cc(-c5cc(OC)c(OC)c(OC)c5)oc(=O)c4C[C@@]23O)C1(C)C | {
"ESOL (logS)": -8.358420600000004,
"LogP": 3.4277000000000024,
"Molecular Weight": 556.6080000000003,
"QED": 0.56418135931358
} | C30H36O10 | ['[14*]c1cc2c(c(=O)o1)C[C@@]1(O)[C@@]3(C)C(=O)C=C(OC)C(C)(C)[C@@]3(O)CC[C@@]1(C)O2', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[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']], ['[14*]c1cc2c(c(=O)o1)C[C@@]1(O)[C@@]3(C)C(=O)C=C(OC)C(C)(C)[C@@]3(O)CC[C@@]1(C)O2', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14', ... |
OCCn1c(-c2cccs2)cn2c3ccccc3nc12 | {
"ESOL (logS)": -5.316981200000001,
"LogP": 3.009800000000001,
"Molecular Weight": 283.35600000000005,
"QED": 0.6277970646285251
} | C15H13N3OS | ['[8*]CCO', '[9*]n1c([14*])cn2c3ccccc3nc12', '[14*]c1cccs1'] | [['[8*]CCO', '[9*]n1c([14*])cn2c3ccccc3nc12', ['8', '9']], ['[9*]n1c([14*])cn2c3ccccc3nc12', '[14*]c1cccs1', ['14', '14']]] |
O=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1 | {
"ESOL (logS)": -4.276845600000001,
"LogP": 2.0887999999999995,
"Molecular Weight": 360.4680000000001,
"QED": 0.3610359048971515
} | C15H16N6OS2 | ['[5*]NC(=S)NNC(=O)NNC(=S)N[5*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[5*]NC(=S)NNC(=O)NNC(=S)N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]NC(=S)NNC(=O)NNC(=S)N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc4cnccn34)CC2)[C@@H](c2cccc(F)c2)C1 | {
"ESOL (logS)": -11.209239600000004,
"LogP": 4.406800000000004,
"Molecular Weight": 505.6380000000002,
"QED": 0.4890811408653713
} | C29H36FN5O2 | ['[4*][C@H](C[8*])C(=O)O', '[15*]C1CCC1', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[14*]c1cnc2cnccn12', '[16*]c1cccc(F)c1'] | [['[4*][C@H](C[8*])C(=O)O', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*][C@H](C[8*])C(=O)O', '[15*]C1CCC1', ['8', '15']], ['[4*]C[8*]', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', ['8', '15']], ['[14*]c1cnc2cnccn12', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[5*]N1... |
CCO[C@H]1CC=C2CCN(C)[C@H]2C1 | {
"ESOL (logS)": -3.4558837999999996,
"LogP": 1.8157999999999999,
"Molecular Weight": 181.279,
"QED": 0.6024313758358927
} | C11H19NO | ['[4*]CC', '[3*]O[3*]', '[15*][C@H]1CC=C2CCN(C)[C@H]2C1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC=C2CCN(C)[C@H]2C1', ['3', '15']]] |
CC(=O)NCC(=O)NCC1Cn2nnc(-c3ccoc3)c2CO1 | {
"ESOL (logS)": -4.729986200000002,
"LogP": -0.31079999999999863,
"Molecular Weight": 319.3210000000001,
"QED": 0.7817610669409474
} | C14H17N5O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1Cn2nnc([14*])c2CO1', '[16*]c1ccoc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1Cn2nnc([14*])c2CO1', ['8', '13']], ['[13*]C1Cn2nnc([14*])c2CO1', '[16*]c1ccoc1', ['14', '16']]] |
CC[C@@H](C)c1ccc(N2C(=O)/C(=C\c3ccccc3C(=O)[O-])SC2=S)cc1 | {
"ESOL (logS)": -8.169102600000002,
"LogP": 3.969400000000003,
"Molecular Weight": 396.5130000000001,
"QED": 0.5653161817534407
} | C21H18NO3S2- | ['[8*][C@H](C)CC', '[16*]c1ccc([16*])cc1', '[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccccc1[16*]', '[6*]C(=O)[O-]'] | [['[6*]C(=O)[O-]', '[7*]=Cc1ccccc1[16*]', ['6', '16']], ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccccc1[16*]', ['7', '7']], ['[8*][C@H](C)CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[7*]=C1SC(=S)N([10*])C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cc1oncc1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O | {
"ESOL (logS)": -6.0052812000000015,
"LogP": 0.8757199999999994,
"Molecular Weight": 404.44800000000026,
"QED": 0.674676057442781
} | C18H20N4O5S | ['[16*]c1cnoc1C', '[8*]C[8*]', '[9*]n1c(=O)c2cc(S([12*])(=O)=O)ccc2n(C)c1=O', '[5*]N[5*]', '[15*]C1(C)CC1'] | [['[15*]C1(C)CC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(=O)c2cc(S([12*])(=O)=O)ccc2n(C)c1=O', ['5', '12']], ['[8*]C[8*]', '[9*]n1c(=O)c2cc(S([12*])(=O)=O)ccc2n(C)c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cnoc1C', ['8', '16']]] |
Cc1cc(NC(=O)CNc2ccc(Cl)cc2F)n(C)n1 | {
"ESOL (logS)": -5.8638652,
"LogP": 2.5716200000000002,
"Molecular Weight": 296.733,
"QED": 0.9114814310929836
} | C13H14ClFN4O | ['[14*]c1cc(C)nn1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1F', ['5', '16']]] |
COC(=O)c1cc(CNC(=O)C2CCCC2)ccc1OC | {
"ESOL (logS)": -6.4579174,
"LogP": 2.2882,
"Molecular Weight": 291.34700000000004,
"QED": 0.8453655062730615
} | C16H21NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1', '[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', '[15*]C1CCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([... |
CC(=O)c1csc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)n1 | {
"ESOL (logS)": -6.653526800000001,
"LogP": 3.437100000000002,
"Molecular Weight": 346.79900000000004,
"QED": 0.7340132995418016
} | C15H11ClN4O2S | ['[6*]C(C)=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[6*]C(C)=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccc(C(C)(C)C)cc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.870459600000004,
"LogP": 2.6041,
"Molecular Weight": 571.5930000000004,
"QED": 0.39342384917586765
} | C27H36F3N3O7 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*][C@H]1NC([13*])([13*])[C@H]2C(=O)N(C)C(=O)[C@@H]12', '[8*]CC', '[1*]C([6*])=O', '[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1NC([13*])([13*])[C@H]2C(=O)N(C)C(=O)[C@@H]12', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', ... |
COc1c(Br)cc(C)cc1-c1csc(CC#N)n1 | {
"ESOL (logS)": -6.292024000000001,
"LogP": 3.955700000000002,
"Molecular Weight": 323.2150000000001,
"QED": 0.8588675633425992
} | C13H11BrN2OS | ['[3*]OC', '[16*]c1cc(C)cc(Br)c1[16*]', '[14*]c1csc([14*])n1', '[8*]CC#N'] | [['[3*]OC', '[16*]c1cc(C)cc(Br)c1[16*]', ['3', '16']], ['[8*]CC#N', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cc(C)cc(Br)c1[16*]', ['14', '16']]] |
COc1cc(N(C)C)ccc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1 | {
"ESOL (logS)": -10.981672000000005,
"LogP": 5.211180000000005,
"Molecular Weight": 506.5530000000003,
"QED": 0.4740854904750542
} | C28H28F2N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[5*]N(C)C', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']], ['[5*... |
CCOc1ccccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl | {
"ESOL (logS)": -6.996809800000001,
"LogP": 2.2087,
"Molecular Weight": 428.92400000000015,
"QED": 0.6663411550342486
} | C21H25ClN6O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N1CCNC([13*])C1', '[14*]c1cc(=O)n(C)c([14*])n1', '[14*]c1ccncn1', 'Cl'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCNC([13*])C1', '[14*]c1cc(=O)n(C)c([14*])n1', ['5', '14']], ['[5*]N1CCNC([13*])C1', '[16*]c1ccccc1[16*]', ['13', '16']], ['[14*]c1cc(=O)n(C)c([14*])n1', '[14*]c1ccncn1', ['14', '14']]] |
COc1ccc(F)cc1COC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)N3CCN(C(C)=O)CC3)C2)cc1)(C(F)(F)F)C(F)(F)F | {
"ESOL (logS)": -13.985497800000005,
"LogP": 6.1691000000000065,
"Molecular Weight": 763.7040000000003,
"QED": 0.20144255216515616
} | C34H33F8N3O6S | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[4*]C([8*])(C(F)(F)F)C(F)(F)F', '[16*]c1ccc([16*])cc1', '[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])(C(F)(F)F)C(F)(F)F', ['3', '4']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['... |
O=c1cc(COc2ccc(I)cc2)c2cc(Br)ccc2o1 | {
"ESOL (logS)": -7.681411200000001,
"LogP": 4.739100000000002,
"Molecular Weight": 457.0610000000001,
"QED": 0.4218235598229826
} | C16H10BrIO3 | ['[16*]c1cc(=O)oc2ccc(Br)cc12', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(I)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(I)cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1cc(=O)oc2ccc(Br)cc12', ['8', '16']]] |
OC1(C(F)(F)F)OCCN=C1C(F)(F)F | {
"ESOL (logS)": -1.8466178000000002,
"LogP": 1.2708,
"Molecular Weight": 237.09899999999996,
"QED": 0.6444205027469841
} | C6H5F6NO2 | ['[13*]C1(O)OCCN=C1C(F)(F)F', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[13*]C1(O)OCCN=C1C(F)(F)F', ['8', '13']]] |
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