smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1nn(C)c(C)c1S(=O)(=O)NC(C)c1cccnc1 | {
"ESOL (logS)": -5.1561632,
"LogP": 1.4714400000000003,
"Molecular Weight": 294.38,
"QED": 0.9261072328851683
} | C13H18N4O2S | ['[12*]S(=O)(=O)c1c(C)nn(C)c1C', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccnc1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)nn(C)c1C', ['5', '12']], ['[4*]C([8*])C', '[16*]c1cccnc1', ['8', '16']]] |
CC(C)NC(=O)N1CCC2(CCC(=O)N2CCN(C)C)CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -6.142145800000001,
"LogP": 1.7562999999999998,
"Molecular Weight": 424.4640000000001,
"QED": 0.7174660871899177
} | C18H31F3N4O4 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC2(CCC(=O)N2[10*])CC1', '[4*]CC[8*]', '[5*]N(C)C', 'O=C(O)C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(CCC(=O)N2[10*])CC1', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCC2(CCC(=O)N2[10*])CC1', ['8', '10']]] |
CCS(=O)(=O)NC(C)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -6.237621400000001,
"LogP": 2.9937000000000014,
"Molecular Weight": 282.192,
"QED": 0.922351334986233
} | C10H13Cl2NO2S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
CN(C)c1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc1 | {
"ESOL (logS)": -7.025290000000005,
"LogP": 5.4305000000000065,
"Molecular Weight": 421.6250000000002,
"QED": 0.625885139093415
} | C28H39NO2 | ['[5*]N(C)C', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O'] | [['[5*]N(C)C', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O', ['7', '7']]] |
COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc32)cc1 | {
"ESOL (logS)": -8.1491094,
"LogP": 2.4670999999999994,
"Molecular Weight": 458.5220000000002,
"QED": 0.44056695777087673
} | C25H26N6O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cnc2c(nnn2[9*])c1=O', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(nnn2[9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cnc2c(nnn2[9*])c1=O', '[16*]c1ccc([16*])cc1', ['9'... |
COc1ccc(C(=O)Nc2nc3ccccc3s2)cc1N | {
"ESOL (logS)": -5.431823000000001,
"LogP": 3.139400000000001,
"Molecular Weight": 299.3550000000001,
"QED": 0.728339214173935
} | C15H13N3O2S | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']]] |
O=C(Nc1nccs1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 | {
"ESOL (logS)": -6.023072600000002,
"LogP": 3.4120000000000026,
"Molecular Weight": 356.37300000000005,
"QED": 0.9156347247657585
} | C15H15F3N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[5*]N1CCC([15*])CC1', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
O=C(Nc1ccccc1)C1CCN(C(=O)c2ccccc2F)CC1 | {
"ESOL (logS)": -5.974958200000001,
"LogP": 3.316600000000002,
"Molecular Weight": 326.37100000000004,
"QED": 0.9405256715137662
} | C19H19FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
COc1cc(CNc2ncccn2)cc(O)c1OC | {
"ESOL (logS)": -5.773187200000001,
"LogP": 1.8114999999999994,
"Molecular Weight": 261.28100000000006,
"QED": 0.8544784649068865
} | C13H15N3O3 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c(O)c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncccn1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c(O)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(O)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cc([16*])c([16*])c(O)c1', ['8', '16']]] |
Cn1cnnc1SC1c2cccc3cccc(c23)C1NS(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.738905000000003,
"LogP": 4.488300000000003,
"Molecular Weight": 456.98000000000013,
"QED": 0.4784924486652229
} | C21H17ClN4O2S2 | ['[14*]c1nncn1C', '[5*]NC1c2cccc3cccc(c23)C1S[11*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[5*]NC1c2cccc3cccc(c23)C1S[11*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]NC1c2cccc3cccc(c23)C1S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](OCP(=O)(N[C@@H](Cc2ccccc2)C(=O)OC2CCC2)Oc2ccccc2)C=C1F | {
"ESOL (logS)": -14.570663400000004,
"LogP": 4.659600000000004,
"Molecular Weight": 608.5670000000003,
"QED": 0.17058823634636433
} | C29H30FN6O6P | ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1C=C(F)[C@H]([13*])O1', '[1*]C(=O)[C@H](C[8*])NP(=O)(CO[3*])O[3*]', '[16*]c1ccccc1', '[3*]O[3*]', '[15*]C1CCC1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](C[8*])NP(=O)(CO[3*])O[3*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](C[8*])NP(=O)(CO[3*])O[3*]', '[13*][C@@H]1C=C(F)[C@H]([13*])O1', ['3', '13']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[1*]C(=O)[C@H](C[8*])NP(=O)(CO[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)[C@H](C[8*])NP(=O)(CO[3... |
C[N+]12CCC(CC1)C(Cc1nc(-c3ccccc3)no1)C2.[I-] | {
"ESOL (logS)": -4.266764400000001,
"LogP": -0.23049999999999904,
"Molecular Weight": 411.2870000000001,
"QED": 0.5177565871927994
} | C17H22IN3O | ['[15*]C1C[N+]2(C)CCC1CC2', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1', '[I-]'] | [['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[15*]C1C[N+]2(C)CCC1CC2', ['8', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)CC(=O)NC(C)c1ccc(NC(=O)C2CC2)cc1 | {
"ESOL (logS)": -7.856816200000001,
"LogP": 3.2584000000000017,
"Molecular Weight": 288.391,
"QED": 0.8438156310298497
} | C17H24N2O2 | ['[1*]C(=O)CC(C)C', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COC(C)C1CCC=C(/C=N/O)C1 | {
"ESOL (logS)": -4.3230702,
"LogP": 2.2077999999999998,
"Molecular Weight": 183.251,
"QED": 0.4138222305884781
} | C10H17NO2 | ['[3*]OC', '[4*]C([8*])C', '[15*]C1CCC=C(/C=N/O)C1'] | [['[3*]OC', '[4*]C([8*])C', ['3', '4']], ['[4*]C([8*])C', '[15*]C1CCC=C(/C=N/O)C1', ['8', '15']]] |
COc1ccc(CC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 | {
"ESOL (logS)": -11.2956426,
"LogP": 3.6419000000000015,
"Molecular Weight": 488.58800000000014,
"QED": 0.44698158684542577
} | C28H32N4O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]CCC1=CCCCC1', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC1=CCCCC1', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]C[8*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*]... |
Cc1cc2nc(-c3ccc(NC(=O)c4nc[nH]n4)cc3)oc2cc1C | {
"ESOL (logS)": -5.858461400000001,
"LogP": 3.4820400000000014,
"Molecular Weight": 333.3510000000001,
"QED": 0.5980789710373665
} | C18H15N5O2 | ['[14*]c1nc2cc(C)c(C)cc2o1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc[nH]n1', ['6', '14']], ['[14*]c1nc2cc(C)c(C)cc2o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccccc1 | {
"ESOL (logS)": -8.6493774,
"LogP": 3.0269000000000013,
"Molecular Weight": 320.392,
"QED": 0.6573774290398193
} | C20H20N2O2 | ['[4*][C@H](C=O)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C=O)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1ccc2c(c1)COC2)c1cccc(-n2cnnn2)c1 | {
"ESOL (logS)": -4.7285646,
"LogP": 1.9447999999999996,
"Molecular Weight": 307.313,
"QED": 0.7994378588738799
} | C16H13N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Nc1cccc(-c2n[nH]c3ccccc23)c1 | {
"ESOL (logS)": -3.3849854000000006,
"LogP": 2.812100000000001,
"Molecular Weight": 209.25200000000004,
"QED": 0.6053313627202738
} | C13H11N3 | ['[16*]c1cccc(N)c1', '[14*]c1n[nH]c2ccccc12'] | [['[14*]c1n[nH]c2ccccc12', '[16*]c1cccc(N)c1', ['14', '16']]] |
CCCOc1ccc(NC(=O)C(O)c2ccccc2)c(C)c1 | {
"ESOL (logS)": -7.9833236,
"LogP": 3.4559200000000017,
"Molecular Weight": 299.37000000000006,
"QED": 0.8585481365035303
} | C18H21NO3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C(=O)C([8*])O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C(=O)C([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)n1cc(C(=O)O)c(=O)c2ccc(N3CCNCC3)cc21 | {
"ESOL (logS)": -4.6181386,
"LogP": 1.6901999999999997,
"Molecular Weight": 315.37300000000005,
"QED": 0.901429127737244
} | C17H21N3O3 | ['[8*]C(C)C', '[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', '[6*]C(=O)O', '[5*]N1CCNCC1'] | [['[5*]N1CCNCC1', '[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', ['8', '9']]] |
CCC(C)NS(=O)(=O)c1ccc(C(=O)N(C)C(C)C)cc1 | {
"ESOL (logS)": -7.366691,
"LogP": 2.2438000000000002,
"Molecular Weight": 312.43500000000006,
"QED": 0.8758044131334219
} | C15H24N2O3S | ['[4*]C(C)CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
Oc1ccc(/C=N/CC/N=C/c2ccc(O)cc2O)c(O)c1 | {
"ESOL (logS)": -6.031556800000001,
"LogP": 2.0470000000000006,
"Molecular Weight": 300.314,
"QED": 0.5006143877271743
} | C16H16N2O4 | ['Oc1ccc(/C=N/CC/N=C/c2ccc(O)cc2O)c(O)c1'] | [] |
O=C(NC1CCCCCC1)C(Cc1ccccc1)n1cccc1 | {
"ESOL (logS)": -7.856601200000003,
"LogP": 4.1109000000000036,
"Molecular Weight": 310.44100000000003,
"QED": 0.8285268327853115
} | C20H26N2O | ['[1*]C(=O)C([8*])C[8*]', '[5*]N[5*]', '[15*]C1CCCCCC1', '[16*]c1ccccc1', '[9*]n1cccc1'] | [['[1*]C(=O)C([8*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C(=O)C([8*])C[8*]', '[9*]n1cccc1', ['8', '9']], ['[1*]C(=O)C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(F)cc1NC(=O)CCn1ccccc1=O | {
"ESOL (logS)": -5.701139600000001,
"LogP": 2.3246200000000004,
"Molecular Weight": 274.295,
"QED": 0.9298818848967497
} | C15H15FN2O2 | ['[16*]c1cc(F)ccc1C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1C', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O', ['8', '9']]] |
CCOc1cc(C#N)ccc1OCC(=O)c1ccc2c(c1)CCN2C=O | {
"ESOL (logS)": -8.5869942,
"LogP": 2.7375800000000003,
"Molecular Weight": 350.3740000000001,
"QED": 0.5665514719986248
} | C20H18N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[4*]CC([6*])=O', '[16*]c1ccc2c(c1)CCN2C=O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)CCN2C=O', ['6', '16']]] |
Cc1noc(C)c1CC(=O)N1CCCC1CC(=O)c1ccccc1 | {
"ESOL (logS)": -7.251357400000001,
"LogP": 3.0979400000000012,
"Molecular Weight": 326.39599999999996,
"QED": 0.7921281660997856
} | C19H22N2O3 | ['[16*]c1c(C)noc1C', '[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', '[6*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
COc1ccccc1NC(=O)C(=O)NC[C@@H](c1cccnc1)N1CCc2ccccc2C1 | {
"ESOL (logS)": -8.342184600000003,
"LogP": 2.9445000000000014,
"Molecular Weight": 430.5080000000002,
"QED": 0.5877729537760199
} | C25H26N4O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C[C@H]([4*])[8*]', '[16*]c1cccnc1', '[5*]N1CCc2ccccc2C1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])[8*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[C@H](... |
Cn1c(CNc2ccc3c(c2)CCC3)nc2ccccc21 | {
"ESOL (logS)": -5.830383200000002,
"LogP": 3.674100000000003,
"Molecular Weight": 277.371,
"QED": 0.7912617621016771
} | C18H19N3 | ['[14*]c1nc2ccccc2n1C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2n1C', ['8', '14']]] |
C[C@@H]1CN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CCN1S(C)(=O)=O | {
"ESOL (logS)": -6.244383200000003,
"LogP": 2.6098800000000013,
"Molecular Weight": 473.57400000000035,
"QED": 0.6798172684147196
} | C23H28FN5O3S | ['[5*]N1CCN([5*])[C@H](C)C1', '[1*]C([6*])=O', '[16*]c1cnc2ccc(F)cc2c1[16*]', '[5*]N1CCC(C)(C#N)CC1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[5*]N1CCN([5*])[C@H](C)C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCC(C)(C#N)CC1', '[16*]c1cnc2ccc(F)cc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2ccc(F)cc2c1[16*]', ['6', '16']]] |
CCCCC(CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1 | {
"ESOL (logS)": -15.718070800000003,
"LogP": 6.280220000000006,
"Molecular Weight": 575.7310000000002,
"QED": 0.20680343497320178
} | C32H37N3O5S | ['[1*]C(=O)C(CC)CCCC', '[5*]N[5*]', '[9*]n1ccc2ccc([16*])cc21', '[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C', '[3*]OC'] | [['[1*]C(=O)C(CC)CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C', ['5', '12']], ['[5*]N[5*]', '[9*]n1ccc2ccc([16*])cc21', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16'... |
Cc1ccc(C(=O)NCCCN2CC[NH2+]CC2)n1C | {
"ESOL (logS)": -4.434786800000001,
"LogP": -0.6675799999999974,
"Molecular Weight": 265.381,
"QED": 0.694086445087569
} | C14H25N4O+ | ['[14*]c1ccc(C)n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CC[NH2+]CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CC[NH2+]CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)n1C', ['6', '14']]] |
Cc1cc(C)cc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 | {
"ESOL (logS)": -9.689891600000003,
"LogP": 2.43884,
"Molecular Weight": 460.55200000000025,
"QED": 0.6073799868410342
} | C23H28N2O6S | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[8*]', '[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*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(Oc2ncccc2NC(=O)c2occc2C)cc1 | {
"ESOL (logS)": -7.697701800000003,
"LogP": 4.036220000000003,
"Molecular Weight": 324.33600000000007,
"QED": 0.7665915162887496
} | C18H16N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1occc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1occc1C', ['6', '14']]] |
CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](OC(C)=O)C2=O | {
"ESOL (logS)": -6.0600580000000015,
"LogP": 2.1965000000000003,
"Molecular Weight": 430.3650000000002,
"QED": 0.42035270596425456
} | C21H18O10 | ['[1*]C(C)=O', '[3*]O[3*]', '[13*][C@@H]1Oc2cc([16*])cc([16*])c2C(=O)[C@H]1[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[16*]c1ccc(O)c(O)c1', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1Oc2cc([16*])cc([16*])c2C(=O)[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1Oc2cc([16*])cc([16*])c2C(=O)[C@H]1[15*]', ['3', '16']], ['[3*]O[3*]', '[13*][C@@H]1Oc2... |
Cc1cccn2c(=O)c3ccccc3nc12 | {
"ESOL (logS)": -2.3038187999999997,
"LogP": 2.1561199999999996,
"Molecular Weight": 210.23600000000002,
"QED": 0.5327196317028634
} | C13H10N2O | ['Cc1cccn2c(=O)c3ccccc3nc12'] | [] |
Cc1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1C | {
"ESOL (logS)": -6.385097600000001,
"LogP": 2.1523400000000006,
"Molecular Weight": 293.407,
"QED": 0.9030828164626643
} | C17H27NO3 | ['[16*]c1ccc(C)c(C)c1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CC(C)OC(C)C1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c(C)c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']]] |
C=C1C(=O)O[C@H]2/C=C(\C)[C@]3(O)CC[C@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3 | {
"ESOL (logS)": -4.724053400000001,
"LogP": 2.5699000000000005,
"Molecular Weight": 362.4220000000001,
"QED": 0.46184843178313006
} | C20H26O6 | ['[15*][C@@H]1C[C@@]2(C)CC[C@](O)(O2)/C(C)=C/[C@@H]2OC(=O)C(=C)[C@H]12', '[3*]O[3*]', '[1*]C(=O)C(=[7*])C', '[7*]=CC'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@]2(C)CC[C@](O)(O2)/C(C)=C/[C@@H]2OC(=O)C(=C)[C@H]12', ['3', '15']], ['[1*]C(=O)C(=[7*])C', '[7*]=CC', ['7', '7']]] |
O=C(Cc1cccc(F)c1F)Nc1ncccc1Br | {
"ESOL (logS)": -5.971398600000001,
"LogP": 3.3035000000000014,
"Molecular Weight": 327.128,
"QED": 0.9398072131661591
} | C13H9BrF2N2O | ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', '[5*]N[5*]', '[14*]c1ncccc1Br'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1Br', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
COc1ccc(OC)c2c1CC(CC1CCN(Cc3ccccc3)CC1)C2=O | {
"ESOL (logS)": -9.116393000000002,
"LogP": 4.361100000000004,
"Molecular Weight": 379.5000000000001,
"QED": 0.747461491562485
} | C24H29NO3 | ['[3*]OC', '[15*]C1Cc2c([16*])ccc([16*])c2C1=O', '[3*]OC', '[8*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[15*]C1Cc2c([16*])ccc([16*])c2C1=O', ['3', '16']], ['[3*]OC', '[15*]C1Cc2c([16*])ccc([16*])c2C1=O', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]C[8*]', '[15*]C1Cc2c([16*])ccc([16*])c2C1=O', ['8', '15']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccc... |
CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CC(C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CC(C)(C)CN6C(=O)[C@@H](NC(=O)Oc6ccccc6)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)cc2)[nH]1 | {
"ESOL (logS)": -23.26350939999999,
"LogP": 12.531799999999988,
"Molecular Weight": 1091.3669999999997,
"QED": 0.08698144130457794
} | C66H74N8O7 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CC(C)(C)C[C@H]1[13*]', '[14*]c1cnc([14*])[nH]1', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])c2c1CC1(CCCC1)C2', '[14*]c1nc2ccc([16*])cc2c(=O)[nH]1', '[5*]N1CC(C)(C)C[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CC(C)(C)C[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CC(C)(C)C[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5... |
CC(C)C(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 | {
"ESOL (logS)": -13.388389800000002,
"LogP": 4.072300000000002,
"Molecular Weight": 543.6840000000002,
"QED": 0.4265326573450711
} | C29H42FN5O4 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N1CCCN([5*])CC1', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[8*]C[8*]... |
Cc1csc(C2CN(Cc3cccc(Cl)c3Cl)CCO2)n1 | {
"ESOL (logS)": -6.653376400000003,
"LogP": 4.331820000000003,
"Molecular Weight": 343.2790000000001,
"QED": 0.8293601566738624
} | C15H16Cl2N2OS | ['[14*]c1nc(C)cs1', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[16*]c1cccc(Cl)c1Cl'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1Cl', ['8', '16']], ['[5*]N1CCOC([13*])C1', '[14*]c1nc(C)cs1', ['13', '14']]] |
O=C(C1CCC1)N(CCc1cccs1)Cc1ccoc1 | {
"ESOL (logS)": -8.215155000000001,
"LogP": 3.712500000000003,
"Molecular Weight": 289.40000000000003,
"QED": 0.8119181897283159
} | C16H19NO2S | ['[1*]C([6*])=O', '[15*]C1CCC1', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC(C)c4ccccc4)c3)cc12 | {
"ESOL (logS)": -11.260405000000004,
"LogP": 6.756500000000005,
"Molecular Weight": 492.5500000000001,
"QED": 0.27522108181941424
} | C31H25FN2O3 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1oc2ccc([16*])cc2c1[16*]', '[16*]c1ccc(F)cc1', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc2ccc([16*])cc2c1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1oc2ccc([16*]... |
O=[N+]([O-])c1ccc(O)cc1C(F)(F)F | {
"ESOL (logS)": -3.0611593999999993,
"LogP": 2.3191999999999995,
"Molecular Weight": 207.10699999999994,
"QED": 0.5672313693058468
} | C7H4F3NO3 | ['[16*]c1cc(O)ccc1[N+](=O)[O-]', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cc(O)ccc1[N+](=O)[O-]', ['8', '16']]] |
C[C@H](N)C(=O)Nc1ccccc1-c1nc2ccccc2o1 | {
"ESOL (logS)": -5.159868,
"LogP": 2.780500000000001,
"Molecular Weight": 281.31500000000005,
"QED": 0.7731288624017563
} | C16H15N3O2 | ['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[14*]c1nc2ccccc2o1'] | [['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[14*]c1nc2ccccc2o1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Cc1ccc(-c2nc(C)c(C(=O)N(C)C)s2)o1 | {
"ESOL (logS)": -4.322698800000001,
"LogP": 2.7217400000000014,
"Molecular Weight": 250.323,
"QED": 0.8229272715050662
} | C12H14N2O2S | ['[14*]c1ccc(C)o1', '[14*]c1nc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[14*]c1ccc(C)o1', '[14*]c1nc(C)c([14*])s1', ['14', '14']]] |
CCNC(=O)N1CCC2(C1)c1ccccc1S(=O)(=O)N2CCOC | {
"ESOL (logS)": -5.271066800000002,
"LogP": 0.9678000000000004,
"Molecular Weight": 353.4440000000002,
"QED": 0.8747201196347645
} | C16H23N3O4S | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC2(C1)c1ccccc1S(=O)(=O)N2[5*]', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(C1)c1ccccc1S(=O)(=O)N2[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC2(C1)c1ccccc1S(=O)(=O)N2[5*]', ['4', '5']]] |
CNC(=O)c1ccccc1NCc1nnc(-c2ccccc2)o1 | {
"ESOL (logS)": -6.6959432,
"LogP": 2.7083000000000004,
"Molecular Weight": 308.341,
"QED": 0.7572813510828401
} | C17H16N4O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CN1CCN(c2ncc3nc(-c4ccc(F)cc4)c(=O)n(C4CC4)c3n2)CC1 | {
"ESOL (logS)": -5.266606400000001,
"LogP": 2.0793,
"Molecular Weight": 380.4270000000002,
"QED": 0.6931446419238126
} | C20H21FN6O | ['[5*]N1CCN(C)CC1', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[16*]c1ccc(F)cc1', '[15*]C1CC1'] | [['[5*]N1CCN(C)CC1', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', ['5', '14']], ['[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[15*]C1CC1', ['9', '15']], ['[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CCC(C)NC(=O)NC(Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -6.3265552,
"LogP": 1.1807000000000003,
"Molecular Weight": 263.341,
"QED": 0.7197457783089094
} | C14H21N3O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C[8*])C(N)=O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]C(C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C[8*])C(N)=O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(c1cccnc1)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -7.283895800000002,
"LogP": 3.047900000000001,
"Molecular Weight": 347.37400000000014,
"QED": 0.7097039734621483
} | C20H17N3O3 | ['[1*]C([6*])=O', '[16*]c1cccnc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(CCC(F)(F)F)CC1 | {
"ESOL (logS)": -9.545440400000004,
"LogP": 5.151100000000004,
"Molecular Weight": 498.42700000000025,
"QED": 0.4557116985295853
} | C23H20F6N4O2 | ['[1*]C([6*])=O', '[14*]c1ccc2cc([16*])ccc2n1', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F', '[5*]N1CCN([5*])CC1', '[4*]CCC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[14*]c1ccc2cc([16*])ccc2n1', ['3', '16']], ['[4*]CCC(F)(F)F', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2cc([16*])ccc2n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1',... |
COCc1ccccc1CNC(=O)c1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -7.3820308,
"LogP": 2.1665,
"Molecular Weight": 333.40900000000005,
"QED": 0.8791872883271412
} | C17H19NO4S | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CN1CCC[C@H]1COc1cncc(-c2ccc(F)c(Cl)c2)c1 | {
"ESOL (logS)": -7.119812000000001,
"LogP": 4.014100000000003,
"Molecular Weight": 320.7950000000001,
"QED": 0.8506671534303879
} | C17H18ClFN2O | ['[13*][C@@H]1CCCN1C', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cncc([16*])c1', '[16*]c1ccc(F)c(Cl)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[13*][C@@H]1CCCN1C', ['8', '13']], ['[16*]c1cncc([16*])c1', '[16*]c1ccc(F)c(Cl)c1', ['16', '16']]] |
CCCCCn1c(SCC(=O)c2ccccc2)nc2cc(C(=O)NCC3CCCO3)ccc2c1=O | {
"ESOL (logS)": -13.328914800000005,
"LogP": 4.470500000000003,
"Molecular Weight": 493.62900000000036,
"QED": 0.18345436874097318
} | C27H31N3O4S | ['[8*]CCCCC', '[9*]n1c([14*])nc2cc([16*])ccc2c1=O', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc2cc([16*])ccc2c1=O', ['6', '16']], ['[8*]CCCCC', '[9*]n1c([14*])nc2cc([16*])ccc2c1=O', ['8', '9']], ['... |
CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(N)=O | {
"ESOL (logS)": -23.181977799999995,
"LogP": -0.20239999999999847,
"Molecular Weight": 895.0789999999995,
"QED": 0.022401009376800743
} | C46H62N12O7 | ['[1*]C(=O)[C@H]([4*])[C@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@H](CCC(N)=O)C(N)=O'] | [['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCCN=C(N)N', '[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[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[C@H](C)... |
N#Cc1cc(-c2ccc3c(c2)OCO3)oc1C1CC1 | {
"ESOL (logS)": -4.783552800000001,
"LogP": 3.424380000000002,
"Molecular Weight": 253.25699999999992,
"QED": 0.8223560222578615
} | C15H11NO3 | ['[14*]c1cc(C#N)c([14*])o1', '[16*]c1ccc2c(c1)OCO2', '[15*]C1CC1'] | [['[14*]c1cc(C#N)c([14*])o1', '[15*]C1CC1', ['14', '15']], ['[14*]c1cc(C#N)c([14*])o1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CC3)c2[nH]1 | {
"ESOL (logS)": -6.6384288,
"LogP": 2.5073999999999996,
"Molecular Weight": 351.41400000000004,
"QED": 0.6504258345259951
} | C18H21N7O | ['[14*]c1nc([14*])c2[nH]cnc2n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N[5*]', '[14*]c1nc([14*])c2[nH]cnc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2[nH]cnc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
Cn1c(NCc2cccc(Cl)c2)cc(=O)n(C)c1=O | {
"ESOL (logS)": -4.2484924,
"LogP": 1.3494999999999997,
"Molecular Weight": 279.72700000000003,
"QED": 0.9226758962611478
} | C13H14ClN3O2 | ['[14*]c1cc(=O)n(C)c(=O)n1C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(=O)n(C)c(=O)n1C', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
O=S(=O)(c1ccc(F)cc1)c1cnc2cc(Cl)ccc2c1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.435993600000003,
"LogP": 6.180500000000004,
"Molecular Weight": 432.3030000000001,
"QED": 0.36340306234145137
} | C21H12Cl2FNO2S | ['[16*]c1c(S(=O)(=O)c2ccc(F)cc2)cnc2cc(Cl)ccc12', '[16*]c1ccc(Cl)cc1'] | [['[16*]c1c(S(=O)(=O)c2ccc(F)cc2)cnc2cc(Cl)ccc12', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
CCCCCc1nnc(NC(=O)CNC(C)=O)s1 | {
"ESOL (logS)": -7.0818216,
"LogP": 1.3453999999999997,
"Molecular Weight": 270.358,
"QED": 0.7323863919738328
} | C11H18N4O2S | ['[8*]CCCCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CCCCC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COc1ccc(-n2c(Cn3nc(-c4ccc(C)cc4)n(N)c3=O)nnc2SC)cc1 | {
"ESOL (logS)": -7.49863,
"LogP": 2.09352,
"Molecular Weight": 423.5020000000001,
"QED": 0.37384328546130363
} | C20H21N7O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nnc1[14*]', '[8*]C[8*]', '[9*]n1nc([14*])n(N)c1=O', '[16*]c1ccc(C)cc1', '[11*]SC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1nc([14*])n(N)c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]SC', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1nc([14*])n(N)c1=O', '[16*]c1ccc(C... |
COC(=O)c1cc2c3ccccc3n(CCCN(C)CCN(C)CCCn3c4ccccc4c4cc(C(=O)OC)nc(C)c43)c2c(C)n1 | {
"ESOL (logS)": -16.745266800000003,
"LogP": 6.226440000000007,
"Molecular Weight": 648.808,
"QED": 0.13624187310256688
} | C38H44N6O4 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1c2ccccc2c2cc([14*])nc(C)c21', '[4*]CCC[8*]', '[5*]N([5*])C', '[4*]CC[4*]', '[5*]N([5*])C', '[4*]CCC[8*]', '[9*]n1c2ccccc2c2cc([14*])nc(C)c21', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c2ccccc2c2cc([14*])nc(C)c21', ['6'... |
O=C(NCCc1cnn(-c2ccccc2)c1)c1ccc2ncsc2c1 | {
"ESOL (logS)": -7.4806072000000015,
"LogP": 3.454500000000002,
"Molecular Weight": 348.4310000000001,
"QED": 0.6008082409247522
} | C19H16N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1', '[16*]c1ccc2ncsc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ncsc2c1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(C2(C(=O)N3CC(c4ccccn4)C3)CC2)cc1 | {
"ESOL (logS)": -6.2450762000000015,
"LogP": 2.7478000000000007,
"Molecular Weight": 308.3810000000001,
"QED": 0.8719994468600953
} | C19H20N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[14*]c1ccccn1', '[5*]N1CC([15*])C1', ['14', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
Cc1ccc(-n2c(C)c(Br)c(/C=N\NC(=O)CC#N)c2C)c(C)c1 | {
"ESOL (logS)": -7.288616000000003,
"LogP": 3.8372600000000023,
"Molecular Weight": 387.28100000000023,
"QED": 0.639834602360483
} | C18H19BrN4O | ['[16*]c1ccc(C)cc1C', '[9*]n1c(C)c(Br)c(/C=N\\NC(=O)CC#N)c1C'] | [['[9*]n1c(C)c(Br)c(/C=N\\NC(=O)CC#N)c1C', '[16*]c1ccc(C)cc1C', ['9', '16']]] |
O=c1[nH]c(-c2cccs2)nc2c1sc1ccccc12 | {
"ESOL (logS)": -4.448832000000001,
"LogP": 3.8663000000000016,
"Molecular Weight": 284.365,
"QED": 0.5765312424789073
} | C14H8N2OS2 | ['[14*]c1nc2c(sc3ccccc32)c(=O)[nH]1', '[14*]c1cccs1'] | [['[14*]c1nc2c(sc3ccccc32)c(=O)[nH]1', '[14*]c1cccs1', ['14', '14']]] |
CC12CCC(=O)N1C(C(=O)N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)CS2 | {
"ESOL (logS)": -5.154245,
"LogP": 1.6973999999999996,
"Molecular Weight": 390.46500000000015,
"QED": 0.5766866379978467
} | C18H22N4O4S | ['[13*]C1CSC2(C)CCC(=O)N12', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CSC2(C)CCC(=O)N12', ['6', '13']]] |
CCNC(=O)c1cccc(NC(=O)CNc2cccc(C)c2C)c1 | {
"ESOL (logS)": -7.856910600000001,
"LogP": 3.103740000000002,
"Molecular Weight": 325.4120000000001,
"QED": 0.7641318814493891
} | C19H23N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(C)c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6',... |
CC1CCCCN1c1nn2nnnc2c2ccccc12 | {
"ESOL (logS)": -3.1399278000000006,
"LogP": 2.0512999999999995,
"Molecular Weight": 268.32400000000007,
"QED": 0.675736926603506
} | C14H16N6 | ['[5*]N1CCCCC1C', '[14*]c1nn2nnnc2c2ccccc12'] | [['[5*]N1CCCCC1C', '[14*]c1nn2nnnc2c2ccccc12', ['5', '14']]] |
CCCCOc1ccc(-c2c(F)ccc(C(=O)O)c2F)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F | {
"ESOL (logS)": -13.583743000000004,
"LogP": 6.596800000000004,
"Molecular Weight": 525.4450000000002,
"QED": 0.24401098246613176
} | C26H21F6NO4 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc(F)c([16*])c1F', '[6*]C(=O)O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc(F)c([16*])c1F', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c... |
Cc1cccc(OCCC(=O)Nc2ccc(N)cc2C)c1 | {
"ESOL (logS)": -7.047767,
"LogP": 3.293240000000001,
"Molecular Weight": 284.35900000000004,
"QED": 0.8279995863502897
} | C17H20N2O2 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc(N)cc1C'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1C', ['5', '16']]] |
CC(C)Nc1nnc(SCC(=O)N2c3ccccc3CC2C)s1 | {
"ESOL (logS)": -7.398510400000002,
"LogP": 3.428300000000002,
"Molecular Weight": 348.49700000000007,
"QED": 0.8390889360353323
} | C16H20N4OS2 | ['[4*]C(C)C', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1C'] | [['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1C', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
Cc1nn(C)c(C)c1C(=O)OCC1CCN(c2ccccc2)C1 | {
"ESOL (logS)": -6.126837400000001,
"LogP": 2.7202400000000013,
"Molecular Weight": 313.401,
"QED": 0.8143969280899991
} | C18H23N3O2 | ['[16*]c1c(C)nn(C)c1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCC([15*])C1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)nn(C)c1C', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']]] |
CC(Cc1ccc(O)cc1)NC(=O)NCc1ccc2c(c1)CCC2 | {
"ESOL (logS)": -7.307547800000003,
"LogP": 3.311300000000002,
"Molecular Weight": 324.42400000000015,
"QED": 0.7899993860327009
} | C20H24N2O2 | ['[4*]C(C)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CCC2', ['8', '16']]] |
CN1CCN(c2ccc(C(=O)/C=C/c3ccc(/C=C/C(=O)NO)cc3)cc2)CC1 | {
"ESOL (logS)": -8.042573200000001,
"LogP": 2.8531000000000013,
"Molecular Weight": 391.4710000000001,
"QED": 0.3428905453952361
} | C23H25N3O3 | ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(C=[7*])cc1', '[7*]=CC(=O)NO'] | [['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(C=[7*])cc1', ['7', '7']], ['[7*]=Cc1ccc(C=[7*])cc1', '[7*]=CC(=O)NO', ['7', '7']]] |
Cc1ccn2c(NC(=O)CCc3c(C)nc4ncnn4c3C)c(-c3ccc(F)cc3)nc2c1 | {
"ESOL (logS)": -8.328649000000004,
"LogP": 4.074660000000003,
"Molecular Weight": 443.48600000000016,
"QED": 0.44223666919772076
} | C24H22FN7O | ['[14*]c1nc2cc(C)ccn2c1[14*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2ncnn2c1C', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc(C)ccn2c1[14*]', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2ncnn2c1C', ['8', '16']], ['[14*]c1nc2cc(C)ccn2c1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3Cl)c3ccccc3n2)cc1OC | {
"ESOL (logS)": -10.101818000000003,
"LogP": 6.478100000000003,
"Molecular Weight": 453.3250000000002,
"QED": 0.375946389696835
} | C24H18Cl2N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc([16*])c2ccccc2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', '[3*]OC'] | [['[1*]C([6*])=O', '[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']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccc([16*])c... |
Cc1ncc(C(CNC(=O)c2cccc(Cl)c2Cl)N2CC(F)(F)C(F)(F)C2)cn1 | {
"ESOL (logS)": -8.621701800000002,
"LogP": 4.149120000000003,
"Molecular Weight": 451.2510000000001,
"QED": 0.6946958933018769
} | C18H16Cl2F4N4O | ['[16*]c1cnc(C)nc1', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1Cl', '[5*]N1CC(F)(F)C(F)(F)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CC(F)(F)C(F)(F)C1', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1Cl', ['6', '16']], ['[4*]CC([4*])[8*]', '[16*]c1cnc(C)nc1', ['8', '16']]] |
Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1 | {
"ESOL (logS)": -10.898276200000003,
"LogP": 4.127040000000003,
"Molecular Weight": 494.55500000000023,
"QED": 0.3477524352881674
} | C28H26N6O3 | ['[16*]c1cc(C)cc(C)c1', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc21', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc21', ['8', '9']], ['[4*]C[8*... |
COc1ccc(C)cc1CCNC(=O)C1CC=CCC1 | {
"ESOL (logS)": -6.938661800000001,
"LogP": 3.018620000000001,
"Molecular Weight": 273.37600000000003,
"QED": 0.8374783578245476
} | C17H23NO2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2 | {
"ESOL (logS)": -2.3573458,
"LogP": 1.4047999999999998,
"Molecular Weight": 348.439,
"QED": 0.5762715251489836
} | C20H28O5 | ['C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2'] | [] |
O=C(COc1ccccc1)Nc1ccc2nc(C3CCCO3)[nH]c2c1 | {
"ESOL (logS)": -7.397846800000002,
"LogP": 3.4319000000000015,
"Molecular Weight": 337.3790000000001,
"QED": 0.7476992210418548
} | C19H19N3O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2[nH]1', '[13*]C1CCCO1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['5', '16']], ['[13*]C1CCCO1', '[14*]c1nc2ccc([16*])cc2[nH]1', ['13', '14']]] |
N#C/C(=C\C=C\c1ccc2c(c1)OCO2)C(=O)O | {
"ESOL (logS)": -4.474691999999999,
"LogP": 1.96308,
"Molecular Weight": 243.21799999999993,
"QED": 0.498377072499855
} | C13H9NO4 | ['[7*]=C(C#N)C(=O)O', '[7*]=CC=[7*]', '[7*]=Cc1ccc2c(c1)OCO2'] | [['[7*]=C(C#N)C(=O)O', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=Cc1ccc2c(c1)OCO2', ['7', '7']]] |
C[C@H](N)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -3.5247056000000008,
"LogP": 3.0131000000000006,
"Molecular Weight": 190.07299999999998,
"QED": 0.7230653278882101
} | C8H9Cl2N | ['[8*][C@H](C)N', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[8*][C@H](C)N', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
COc1cc2c(cc1O)C1C(O)C(O)C=C3CCN(C2)C31.Cl | {
"ESOL (logS)": -2.800127399999999,
"LogP": 1.1558999999999997,
"Molecular Weight": 325.792,
"QED": 0.6757099252454426
} | C16H20ClNO4 | ['[3*]OC', '[16*]c1cc2c(cc1O)C1C(O)C(O)C=C3CCN(C2)C31', 'Cl'] | [['[3*]OC', '[16*]c1cc2c(cc1O)C1C(O)C(O)C=C3CCN(C2)C31', ['3', '16']]] |
CC(C)(C)[C@@]1(O)C[N+](C)(C)CCO1 | {
"ESOL (logS)": -1.3308551999999993,
"LogP": 0.8276999999999999,
"Molecular Weight": 188.29099999999994,
"QED": 0.5705104533918114
} | C10H22NO2+ | ['[8*]C(C)(C)C', '[13*][C@@]1(O)C[N+](C)(C)CCO1'] | [['[8*]C(C)(C)C', '[13*][C@@]1(O)C[N+](C)(C)CCO1', ['8', '13']]] |
CC1CN(C(=O)c2sccc2-n2cccc2)CC(C)O1 | {
"ESOL (logS)": -4.612971600000002,
"LogP": 2.7882000000000016,
"Molecular Weight": 290.38800000000003,
"QED": 0.8521197084527179
} | C15H18N2O2S | ['[5*]N1CC(C)OC(C)C1', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[9*]n1cccc1', '[14*]c1sccc1[16*]', ['9', '16']]] |
CCc1nnc2n1CCN(C(=O)CCc1ccco1)C2 | {
"ESOL (logS)": -5.0581638,
"LogP": 1.4084999999999999,
"Molecular Weight": 274.324,
"QED": 0.8452566346871119
} | C14H18N4O2 | ['[8*]CC', '[5*]N1CCn2c([14*])nnc2C1', '[1*]C(=O)CC[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCn2c([14*])nnc2C1', ['1', '5']], ['[8*]CC', '[5*]N1CCn2c([14*])nnc2C1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC1(C)[C@@H]([C@@H](Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 | {
"ESOL (logS)": -12.839504200000004,
"LogP": 7.4609800000000055,
"Molecular Weight": 665.0140000000001,
"QED": 0.23774075681228599
} | C22H19Br4NO3 | ['[15*][C@@H]1[C@H]([15*])C1(C)C', '[8*][C@@H](Br)C(Br)(Br)Br', '[1*]C([6*])=O', '[3*]O[3*]', '[4*][C@@H]([8*])C#N', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@@H]([8*])C#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[15*][C@@H]1[C@H]([15*])C1(C)C', ['6', '15']], ['[8*][C@@H](Br)C(Br)(Br)Br', '[15*][C@@H]1[C@H]([15*])C1(C)C'... |
CC(=O)NC(C(=O)Nc1cccc(C(F)(F)F)c1)C(C)C | {
"ESOL (logS)": -6.1771332,
"LogP": 2.8046000000000006,
"Molecular Weight": 302.296,
"QED": 0.8982611406395227
} | C14H17F3N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(C)=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']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(C#N)CN(C)c1cc(N)cc(S(N)(=O)=O)c1 | {
"ESOL (logS)": -4.3243308,
"LogP": 0.5120800000000001,
"Molecular Weight": 268.342,
"QED": 0.7723712390203297
} | C11H16N4O2S | ['[4*]CC(C)C#N', '[5*]N([5*])C', '[16*]c1cc(N)cc(S(N)(=O)=O)c1'] | [['[4*]CC(C)C#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1cc(N)cc(S(N)(=O)=O)c1', ['5', '16']]] |
N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC(CC(=O)O)c3ccc(F)c(F)c3)cc2c1 | {
"ESOL (logS)": -10.223927300000003,
"LogP": 2.4471700000000016,
"Molecular Weight": 458.42100000000016,
"QED": 0.2446845280872544
} | C22H20F2N4O5 | ['[14*]c1cc2cc(C(=N)N)ccc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C([8*])CC(=O)O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc(C(=N)N)ccc2o1', ['6', '14']], ['[4*]C([8*])CC(=O)O', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
N=C(N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(N)=O)cc3)C2=O)cc1 | {
"ESOL (logS)": -7.0376193,
"LogP": 3.6796700000000024,
"Molecular Weight": 373.4560000000001,
"QED": 0.3289432313148261
} | C23H23N3O2 | ['[7*]=Cc1ccc(C(=N)N)cc1', '[7*]=C1CCCCC(=[7*])C1=O', '[7*]=Cc1ccc([16*])cc1', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[7*]=Cc1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1ccc(C(=N)N)cc1', '[7*]=C1CCCCC(=[7*])C1=O', ['7', '7']], ['[7*]=C1CCCCC(=[7*])C1=O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']]] |
Cc1cc(NC(=O)c2cnn(-c3ccncc3)c2C)nn1C | {
"ESOL (logS)": -4.613333,
"LogP": 1.86994,
"Molecular Weight": 296.334,
"QED": 0.800083078376228
} | C15H16N6O | ['[14*]c1cc(C)n(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)n(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
COc1cc2nc(Cc3ccccc3)n(CCC#N)c2cc1OC | {
"ESOL (logS)": -8.184083400000002,
"LogP": 3.5579800000000024,
"Molecular Weight": 321.3800000000001,
"QED": 0.6963164409546454
} | C19H19N3O2 | ['[3*]OC', '[9*]n1c([14*])nc2cc([16*])c([16*])cc21', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CCC#N', '[3*]OC'] | [['[3*]OC', '[9*]n1c([14*])nc2cc([16*])c([16*])cc21', ['3', '16']], ['[3*]OC', '[9*]n1c([14*])nc2cc([16*])c([16*])cc21', ['3', '16']], ['[8*]CCC#N', '[9*]n1c([14*])nc2cc([16*])c([16*])cc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cc([16*])c([16*])cc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(Cc1cccs1)C(=O)CNC(=O)OC(C)(C)C | {
"ESOL (logS)": -5.6388182,
"LogP": 2.2312000000000003,
"Molecular Weight": 284.381,
"QED": 0.9220885819169552
} | C13H20N2O3S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C(Nc1cccc(F)c1)c1cc(=O)n(O)c2ccccc12 | {
"ESOL (logS)": -4.4303186,
"LogP": 2.6302000000000003,
"Molecular Weight": 298.273,
"QED": 0.7144131805247288
} | C16H11FN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[16*]c1cc(=O)n(O)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(=O)n(O)c2ccccc12', ['6', '16']]] |
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