smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cn1c(=O)ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21 | {
"ESOL (logS)": -4.317667800000001,
"LogP": 2.4471,
"Molecular Weight": 309.35400000000004,
"QED": 0.6168287403878516
} | C15H11N5OS | ['[14*]c1n[nH]c2c1ccc(=O)n2C', '[14*]c1cnc([14*])s1', '[16*]c1cccnc1'] | [['[14*]c1n[nH]c2c1ccc(=O)n2C', '[14*]c1cnc([14*])s1', ['14', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1cccnc1', ['14', '16']]] |
NC[C@@H]1NC(=O)N([C@@H](Cc2c(Sc3ccccc3[N+](=O)[O-])[nH]c3ccccc23)C(N)=O)C1=O | {
"ESOL (logS)": -8.885433,
"LogP": 1.5028000000000001,
"Molecular Weight": 468.49500000000023,
"QED": 0.21971843690421475
} | C21H20N6O5S | ['[8*]CN', '[10*]N1C(=O)N[C@@H]([13*])C1=O', '[8*]C[C@H]([8*])C(N)=O', '[14*]c1[nH]c2ccccc2c1[16*]', '[11*]S[11*]', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[8*]C[C@H]([8*])C(N)=O', '[10*]N1C(=O)N[C@@H]([13*])C1=O', ['8', '10']], ['[8*]CN', '[10*]N1C(=O)N[C@@H]([13*])C1=O', ['8', '13']], ['[8*]C[C@H]([8*])C(N)=O', '[14*]c1[nH]c2ccccc2c1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1[nH]c2ccccc2c1[16*]', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccccc1[N+](=O)[O-]', ['11', '... |
COC(=O)c1ccccc1NC=C1C(=O)NC(=S)NC1=O | {
"ESOL (logS)": -3.5478899999999993,
"LogP": 0.2998999999999998,
"Molecular Weight": 305.315,
"QED": 0.3216000207932599
} | C13H11N3O4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]NC=C1C(=O)NC(=S)NC1=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]NC=C1C(=O)NC(=S)NC1=O', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)C(C)O2 | {
"ESOL (logS)": -4.3332134,
"LogP": 2.1214199999999996,
"Molecular Weight": 302.374,
"QED": 0.840611652136337
} | C17H22N2O3 | ['[1*]C(=O)CN1C(=O)C(C)Oc2ccc(C)cc21', '[5*]N1CCCCC1'] | [['[1*]C(=O)CN1C(=O)C(C)Oc2ccc(C)cc21', '[5*]N1CCCCC1', ['1', '5']]] |
CCOC(=O)[C@H](Cc1ccc(OC(=O)c2ccccc2)cc1)NC(=O)C1(NC(=O)[C@H](SC(C)=O)C(C)C)CCCC1 | {
"ESOL (logS)": -14.3374428,
"LogP": 4.229500000000003,
"Molecular Weight": 582.7189999999999,
"QED": 0.2812070607687561
} | C31H38N2O7S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCC1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C(C)C', '[11*]SC(C)=O'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]'... |
Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)NCc3ccccc3)cc12 | {
"ESOL (logS)": -6.2457712,
"LogP": 2.6234400000000004,
"Molecular Weight": 342.42,
"QED": 0.764843066377784
} | C18H18N2O3S | ['[12*]S(=O)(=O)c1cc(C)c2[nH]c(=O)cc(C)c2c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c2[nH]c(=O)cc(C)c2c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(CC(=O)Nc2ccc(C)cc2OCC(=O)N(C)C)cc1 | {
"ESOL (logS)": -7.986155800000001,
"LogP": 2.951640000000001,
"Molecular Weight": 340.42300000000006,
"QED": 0.8794448264331814
} | C20H24N2O3 | ['[16*]c1ccc(C)cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC(C)CCC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCCC(C(F)(F)F)C1 | {
"ESOL (logS)": -13.641528600000004,
"LogP": 7.751100000000005,
"Molecular Weight": 515.5380000000001,
"QED": 0.36559054373093836
} | C27H31F6NO2 | ['[4*]C([8*])CCC(C)C', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC(=O)O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[5*]N1CCCC([15*])C1', '[8*]C(F)(F)F'] | [['[4*]C([8*])CCC(C)C', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[8*]C(F)(F)F', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[4*]C([8*])CCC(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]CC(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])c([... |
CNCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21 | {
"ESOL (logS)": -5.3982508,
"LogP": 0.8215999999999994,
"Molecular Weight": 301.394,
"QED": 0.7631837813393701
} | C16H23N5O | ['[5*]NC', '[4*]CC[8*]', '[9*]n1c([14*])nc2cc([16*])ccc21', '[15*]C1CCNCC1', '[6*]C(N)=O'] | [['[4*]CC[8*]', '[5*]NC', ['4', '5']], ['[6*]C(N)=O', '[9*]n1c([14*])nc2cc([16*])ccc21', ['6', '16']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '9']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[15*]C1CCNCC1', ['14', '15']]] |
CC(C)NNC(=O)c1cccs1 | {
"ESOL (logS)": -3.7487037999999995,
"LogP": 1.3908999999999998,
"Molecular Weight": 184.264,
"QED": 0.6969381240890953
} | C8H12N2OS | ['[6*]C(=O)NNC(C)C', '[14*]c1cccs1'] | [['[6*]C(=O)NNC(C)C', '[14*]c1cccs1', ['6', '14']]] |
COc1ccc(C(=O)C(C)Sc2nnc(N3CCCC3)s2)cc1 | {
"ESOL (logS)": -8.1963342,
"LogP": 3.5104000000000024,
"Molecular Weight": 349.4810000000001,
"QED": 0.5874963379171741
} | C16H19N3O2S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C(C)C([6*])=O', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N1CCCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C([6*])=O', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCCC1', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C(C)C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CC(=O)O[C@@H]1[C@H]2C(=C3[C@H](O)[C@H](O)[C@@H](c4ccoc4)[C@]3(C)[C@H]1OC(=O)C(O)C(C)C)COC(=O)C[C@@H](OC(=O)C(O)C(C)C)[C@@]2(C)[C@@H](CC(=O)O)C(C)(O)CO | {
"ESOL (logS)": -13.178478600000002,
"LogP": 0.6078000000000019,
"Molecular Weight": 782.8330000000003,
"QED": 0.0819950373960623
} | C38H54O17 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@@H]1[C@H]2C(=C3[C@H](O)[C@H](O)[C@@H]([15*])[C@]3(C)[C@H]1[15*])COC(=O)C[C@@H]([15*])[C@]2([15*])C', '[16*]c1ccoc1', '[3*]O[3*]', '[1*]C(=O)C(O)C(C)C', '[3*]O[3*]', '[1*]C(=O)C(O)C(C)C', '[8*][C@@H](CC(=O)O)C(C)(O)CO'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(O)C(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(O)C(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1[C@H]2C(=C3[C@H](O)[C@H](O)[C@@H]([15*])[C@]3(C)[C@H]1[15*])COC(=O)C[C@@H]([15*])[C@]2([15*])C', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1[C@H]2C(=C3[C@H... |
Cc1noc(NC(=O)CSc2nnc(OC(C)C)s2)n1 | {
"ESOL (logS)": -6.676293599999999,
"LogP": 1.74752,
"Molecular Weight": 315.38,
"QED": 0.8040944941191343
} | C10H13N5O3S2 | ['[14*]c1nc(C)no1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1nnc([14*])s1', ['3', '14']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc(C)no1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
Cc1ccccc1CNC(=O)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1 | {
"ESOL (logS)": -9.567344400000003,
"LogP": 5.875820000000004,
"Molecular Weight": 428.3190000000002,
"QED": 0.4753717678941754
} | C22H19Cl2N3O2 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1', ... |
COc1ncccc1Cn1cc(CCO)nn1 | {
"ESOL (logS)": -4.6972298,
"LogP": 0.26479999999999976,
"Molecular Weight": 234.25899999999996,
"QED": 0.8032294799366473
} | C11H14N4O2 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]CCO'] | [['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CCO', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
O=C(Cn1ccc2ccccc21)N1CCN(c2nccs2)CC1 | {
"ESOL (logS)": -5.295193,
"LogP": 2.4466,
"Molecular Weight": 326.42500000000007,
"QED": 0.7422656792186392
} | C17H18N4OS | ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccccc21', '[5*]N1CCN([5*])CC1', '[14*]c1nccs1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nccs1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccccc21', ['8', '9']]] |
CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O | {
"ESOL (logS)": -34.93502779999999,
"LogP": -0.024400000000009414,
"Molecular Weight": 1468.1290000000001,
"QED": 0.0137531890873602
} | C73H95ClN18O13 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5'... |
CN(CCCNCc1ccc2c(c1)OC(F)(F)O2)c1nc(-n2ccnc2)ns1 | {
"ESOL (logS)": -9.308972800000001,
"LogP": 2.6614000000000004,
"Molecular Weight": 408.4340000000001,
"QED": 0.5743925536330534
} | C17H18F2N6O2S | ['[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OC(F)(F)O2', '[14*]c1nsc([14*])n1', '[9*]n1ccnc1'] | [['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nsc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OC(F)(F)O2', ['8', '16']], ['[9*]n1ccnc1', '[14*]c1nsc([14*])n1', ['9', '14']]] |
CN(C)c1ncnc2c1ncn2CCSCCOC(=O)N[C@H](CCCNC(=N)N)C(=O)O | {
"ESOL (logS)": -11.411794300000002,
"LogP": 0.06817000000000323,
"Molecular Weight": 467.5560000000002,
"QED": 0.15244467326480404
} | C18H29N9O4S | ['[5*]N(C)C', '[9*]n1cnc2c([14*])ncnc21', '[4*]CC[8*]', '[11*]S[11*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[C@@H]([4*])C(=O)O', '[5*]NC(=N)N'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CCC[C@@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[C@@H]([4*])C(=O)O', '[5*]NC(=N)N', ['4', '5']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[4*]', '[11*]S[11*]', ['... |
CCCCOc1ccccc1NCC(=O)N(C)C | {
"ESOL (logS)": -7.7984484,
"LogP": 2.3656000000000006,
"Molecular Weight": 250.34199999999996,
"QED": 0.7553350861452982
} | C14H22N2O2 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
C=CCN(Cc1ccccc1N(CCO)S(=O)(=O)c1ccc(OC)cc1)C(C)C | {
"ESOL (logS)": -12.244961800000002,
"LogP": 3.279200000000002,
"Molecular Weight": 418.55900000000014,
"QED": 0.5673170983060111
} | C22H30N2O4S | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N([5*])[5*]', '[4*]CCO', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]OC', '[4*]C(C)C'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])... |
CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cccc(C)c1 | {
"ESOL (logS)": -9.425310400000003,
"LogP": 3.7908200000000027,
"Molecular Weight": 410.4990000000002,
"QED": 0.4710844725010258
} | C21H22N4O3S | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[3*]OC', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*]... |
COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)c4ccco4)ccc3c2=O)cc1OC | {
"ESOL (logS)": -9.276398000000004,
"LogP": 5.308200000000003,
"Molecular Weight": 460.3600000000002,
"QED": 0.2946882641916084
} | C23H15F3O7 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1oc2cc([16*])ccc2c(=O)c1[16*]', '[8*]C(F)(F)F', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1oc2cc([16*])ccc2c(=O)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1oc2cc([16*])ccc2c(=O)c1... |
O=C(NC(=S)N1CCN(CCO)CC1)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -4.6080932,
"LogP": 1.2137999999999993,
"Molecular Weight": 351.5160000000002,
"QED": 0.7489091248937135
} | C18H29N3O2S | ['[1*]C([6*])=O', '[5*]NC(=S)N1CCN([5*])CC1', '[4*]CCO', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]NC(=S)N1CCN([5*])CC1', ['1', '5']], ['[4*]CCO', '[5*]NC(=S)N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']]] |
CC(=O)NC(C(=O)Nc1cc(Cl)cc(Cl)c1)C(C)C | {
"ESOL (logS)": -6.3641098000000005,
"LogP": 3.092600000000001,
"Molecular Weight": 303.189,
"QED": 0.8977098972063768
} | C13H16Cl2N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[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*]c1cc(Cl)cc(Cl)c1', ['5', '16']]] |
Cc1nc(CNC(=O)c2cccc(Cl)c2N)sc1C | {
"ESOL (logS)": -5.341019200000001,
"LogP": 2.9255400000000007,
"Molecular Weight": 295.795,
"QED": 0.8555858250296307
} | C13H14ClN3OS | ['[14*]c1nc(C)c(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1N', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)c(C)s1', ['8', '14']]] |
CC1CN(c2cccc3cc(S(=O)(=O)Nc4ncns4)ccc23)CCO1 | {
"ESOL (logS)": -6.404874000000001,
"LogP": 2.717200000000001,
"Molecular Weight": 390.4900000000001,
"QED": 0.7373545367557769
} | C17H18N4O3S2 | ['[5*]N1CCOC(C)C1', '[12*]S(=O)(=O)c1ccc2c([16*])cccc2c1', '[5*]N[5*]', '[14*]c1ncns1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c([16*])cccc2c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncns1', ['5', '14']], ['[5*]N1CCOC(C)C1', '[12*]S(=O)(=O)c1ccc2c([16*])cccc2c1', ['5', '16']]] |
Cc1ccc2oc(N3CCN(C(C)C(=O)NC4CC4)CC3)nc2c1 | {
"ESOL (logS)": -5.6531308000000005,
"LogP": 1.9253199999999997,
"Molecular Weight": 328.41600000000017,
"QED": 0.9290657819673407
} | C18H24N4O2 | ['[14*]c1nc2cc(C)ccc2o1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2cc(C)ccc2o1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
CSc1nsc(NC(=O)c2cc(C)on2)n1 | {
"ESOL (logS)": -4.260628,
"LogP": 1.8087199999999997,
"Molecular Weight": 256.312,
"QED": 0.8433880038708435
} | C8H8N4O2S2 | ['[11*]SC', '[14*]c1nsc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nsc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[11*]SC', '[14*]c1nsc([14*])n1', ['11', '14']]] |
Cn1c(C(O)(c2ccccc2)C(O)c2ccco2)nc2ccccc21 | {
"ESOL (logS)": -6.386679000000001,
"LogP": 3.1358000000000015,
"Molecular Weight": 334.37500000000006,
"QED": 0.6013657948697141
} | C20H18N2O3 | ['[14*]c1nc2ccccc2n1C', '[8*]C(O)C([8*])([8*])O', '[16*]c1ccccc1', '[14*]c1ccco1'] | [['[8*]C(O)C([8*])([8*])O', '[14*]c1nc2ccccc2n1C', ['8', '14']], ['[8*]C(O)C([8*])([8*])O', '[14*]c1ccco1', ['8', '14']], ['[8*]C(O)C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)N(CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21)C(C)C | {
"ESOL (logS)": -12.528596100000005,
"LogP": 4.7264700000000035,
"Molecular Weight": 436.6000000000002,
"QED": 0.32050437421034345
} | C26H36N4O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CCCCCN1C(=O)C([13*])Oc2ccccc21', '[16*]c1cccc(C(=N)N)c1', '[4*]C(C)C'] | [['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCCN1C(=O)C([13*])Oc2ccccc21', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCCN1C(=O)C([13*])Oc2ccccc21', '[16*]c1cccc(C(=N)N)c1', ['13', '16']]] |
O=C(CSc1nccc(=O)[nH]1)Nc1ccc(Br)cc1 | {
"ESOL (logS)": -5.9390684,
"LogP": 2.2632000000000003,
"Molecular Weight": 340.202,
"QED": 0.6613805120017416
} | C12H10BrN3O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nccc(=O)[nH]1', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nccc(=O)[nH]1', ['11', '14']]] |
CCOC1CC(N(C)C(=O)NCc2nnc3n2CCC3)C12CCCC2 | {
"ESOL (logS)": -6.623475600000001,
"LogP": 2.103499999999999,
"Molecular Weight": 347.46300000000025,
"QED": 0.8852986378342191
} | C18H29N5O2 | ['[4*]CC', '[3*]O[3*]', '[15*]C1CC([15*])C12CCCC2', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCC2'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[15*]C1CC([15*])C12CCCC2', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CC([15*])C12CCCC2', ['5', '15']], ['[4*]C[8*]', '[14*]c1nnc2n1CCC2', [... |
Cc1ncsc1CN1CCN(Cc2cccc(O)c2)CC1 | {
"ESOL (logS)": -5.844471800000001,
"LogP": 2.474920000000001,
"Molecular Weight": 303.43100000000004,
"QED": 0.9417379465538566
} | C16H21N3OS | ['[14*]c1scnc1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc(O)c1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1scnc1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
COC(=O)CCC(=O)NCC(C)(C)c1ccccc1Cl | {
"ESOL (logS)": -7.5550584,
"LogP": 2.6870000000000003,
"Molecular Weight": 297.78200000000004,
"QED": 0.8214409833539493
} | C15H20ClNO3 | ['[3*]OC', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)C', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)C', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC(O)C(=O)N1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C1 | {
"ESOL (logS)": -2.449282199999999,
"LogP": 0.6924999999999992,
"Molecular Weight": 284.356,
"QED": 0.7689917018583519
} | C14H24N2O4 | ['[1*]C(=O)C(C)O', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', '[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(C)O', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']]] |
CCOC(=O)c1oc2ccccc2c1Cn1ccnc1 | {
"ESOL (logS)": -5.943994600000001,
"LogP": 2.854300000000001,
"Molecular Weight": 270.288,
"QED": 0.6839292934207769
} | C15H14N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[14*]c1oc2ccccc2c1[16*]', ['8', '16']]] |
CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccc(O)cc4Cl)n3C)(CC1)CC2 | {
"ESOL (logS)": -9.216033600000003,
"LogP": 4.257900000000004,
"Molecular Weight": 437.9930000000003,
"QED": 0.7292986080095514
} | C21H28ClN3O3S | ['[8*]CCS(=O)(=O)CC', '[15*]C12CCC([15*])(CC1)CC2', '[14*]c1nnc([14*])n1C', '[16*]c1ccc(O)cc1Cl'] | [['[8*]CCS(=O)(=O)CC', '[15*]C12CCC([15*])(CC1)CC2', ['8', '15']], ['[14*]c1nnc([14*])n1C', '[15*]C12CCC([15*])(CC1)CC2', ['14', '15']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccc(O)cc1Cl', ['14', '16']]] |
COc1cccc(C(=O)NC2CCCC(C(=O)NC(C)C)C2)c1F | {
"ESOL (logS)": -6.9636484,
"LogP": 2.647500000000001,
"Molecular Weight": 336.40700000000004,
"QED": 0.868530146562383
} | C18H25FN2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([1... |
CN1CCN(CCCNc2ncc3c(-c4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c(F)c4)nn(C)c3n2)CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -12.9132764,
"LogP": 5.6540000000000035,
"Molecular Weight": 717.622,
"QED": 0.13447033637500463
} | C30H31F8N9O3 | ['[5*]N1CCN(C)CC1', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1ncc2c([14*])nn(C)c2n1', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2c([14*])nn(C)c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(... |
O=C(NCCNc1cccnc1)C1CCN(C(=O)C2CCCC2)CC1 | {
"ESOL (logS)": -7.3039008,
"LogP": 2.0384999999999986,
"Molecular Weight": 344.45900000000023,
"QED": 0.7746487796413138
} | C19H28N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1cccnc1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6',... |
O=C(O)CC(Cc1ccccc1)C(=O)c1ccc(C#Cc2ccccc2)cc1 | {
"ESOL (logS)": -9.265979400000003,
"LogP": 4.602700000000003,
"Molecular Weight": 368.4320000000001,
"QED": 0.5108648828510127
} | C25H20O3 | ['[6*]C(=O)C(C[8*])CC(=O)O', '[16*]c1ccccc1', '[16*]c1ccc(C#Cc2ccccc2)cc1'] | [['[6*]C(=O)C(C[8*])CC(=O)O', '[16*]c1ccc(C#Cc2ccccc2)cc1', ['6', '16']], ['[6*]C(=O)C(C[8*])CC(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
CCc1ccccc1C(=O)NCc1nnc(C2CC2)n1C1CC1 | {
"ESOL (logS)": -7.7536502,
"LogP": 2.982800000000001,
"Molecular Weight": 310.401,
"QED": 0.8920361543654676
} | C18H22N4O | ['[8*]CC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[9*]n1c([14*])nnc1[14... |
CC(C)c1nc2nc(-c3ccc(CN4CC(c5n[nH]c(-c6ccccn6)n5)C4)cc3)c(-c3ccccc3)cn2n1 | {
"ESOL (logS)": -11.074899200000003,
"LogP": 5.361200000000005,
"Molecular Weight": 527.6360000000001,
"QED": 0.2981975189866615
} | C31H29N9 | ['[8*]C(C)C', '[14*]c1nc2nc([14*])c([16*])cn2n1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CC([15*])C1', '[14*]c1n[nH]c([14*])n1', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[8*]C(C)C', '[14*]c1nc2nc([14*])c([16*])cn2n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1n[nH]c([14*])n1', '[14*]c1ccccn1', ['14', '14']], ['[14*]c1n[nH]c([14*])n1', '[5*]N1CC([15*])C1', ['14', '15']], ['[14*]c1nc2nc([14*])c([16*])cn2n... |
CCOCC(=O)N(CC1CCCO1)c1nc2ccccc2s1 | {
"ESOL (logS)": -7.7287908000000005,
"LogP": 2.844800000000001,
"Molecular Weight": 320.414,
"QED": 0.8210903253762429
} | C16H20N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
COc1ccc2[nH]cc(CCNC(=O)C3CCCNC3=O)c2c1 | {
"ESOL (logS)": -5.9569946,
"LogP": 1.3613999999999995,
"Molecular Weight": 315.373,
"QED": 0.7286219557388732
} | C17H21N3O3 | ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCNC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCNC1=O', ['6', '15']], ['[4*]CC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']]] |
COc1ccc(NC(=O)CN2CCOCC2C2CC2)cc1Cl | {
"ESOL (logS)": -6.7344866,
"LogP": 2.3979,
"Molecular Weight": 324.808,
"QED": 0.9033292039718165
} | C16H21ClN2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C(=O)CCCCCC(=O)N1[C@H]2CN3C4=C(C(=O)C(N)=C(C)C4=O)[C@@H](COC(N)=O)[C@@]3(OC)[C@H]21 | {
"ESOL (logS)": -11.143389600000006,
"LogP": -1.8602999999999885,
"Molecular Weight": 792.803,
"QED": 0.09573341733289213
} | C37H44N8O12 | ['[3*]OC', '[5*]N1[C@H]2[C@@H]1CN1C3=C(C(=O)C(N)=C(C)C3=O)[C@@H]([15*])[C@@]21[15*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(N)=O', '[1*]C(=O)CCCCCC([1*])=O', '[5*]N1[C@H]2[C@@H]1CN1C3=C(C(=O)C(N)=C(C)C3=O)[C@@H]([15*])[C@@]21[15*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(N)=O', '[3*]OC'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCC([1*])=O', '[5*]N1[C@H]2[C@@H]1CN1C3=C(C(=O)C(N)=C(C)C3=O)[C@@H]([15*])[C@@]21[15*]', ['1', '5']], ['[1*]C(=O)CCCCCC([1*])=O', '[5*]N1[C@H]2[C@@H]1CN1C3=C(C(=O)C(N)=C(C)C3=O)[C@@H]([15*])[C@@]21[15*]', ['1', '5']], ['[3*... |
COc1ccc(CC(C#N)CO)cc1Br | {
"ESOL (logS)": -5.5541176,
"LogP": 2.1322799999999997,
"Molecular Weight": 270.126,
"QED": 0.9113952075596295
} | C11H12BrNO2 | ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', '[8*]CC(C#N)CO'] | [['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[8*]CC(C#N)CO', '[16*]c1ccc([16*])c(Br)c1', ['8', '16']]] |
Oc1nnc(Br)c2c(Br)nc(Br)n12 | {
"ESOL (logS)": -3.0893344000000003,
"LogP": 2.1174,
"Molecular Weight": 372.802,
"QED": 0.7690842332012824
} | C5HBr3N4O | ['Oc1nnc(Br)c2c(Br)nc(Br)n12'] | [] |
CC(Oc1cccc(C#N)c1)C(=O)N1CCCC1c1cnn(C)c1 | {
"ESOL (logS)": -6.0075322,
"LogP": 2.4227800000000004,
"Molecular Weight": 324.38399999999996,
"QED": 0.8657428016335882
} | C18H20N4O2 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc(C#N)c1', '[5*]N1CCCC1[13*]', '[16*]c1cnn(C)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C#N)c1', ['3', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1cnn(C)c1', ['13', '16']]] |
CO[C@@H]1[C@@H](F)CN(C(=O)Cn2nc(C(N)=O)c3ccccc32)[C@@H]1C(=O)NCC(F)=C(C)C | {
"ESOL (logS)": -7.958220600000001,
"LogP": 1.0786999999999995,
"Molecular Weight": 449.4580000000002,
"QED": 0.6556251834535822
} | C21H25F2N5O4 | ['[3*]OC', '[5*]N1C[C@H](F)[C@@H]([15*])[C@H]1[13*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])c2ccccc21', '[6*]C(N)=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(=[7*])F', '[7*]=C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N1C[C@H](F)[C@@H]([15*])[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1C[C@H](F)[C@@H]([15*])[C@H]1[13*]', ['3', '15']], ['[4*]CC(=[7*])F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@H](F)[C@@H]([15*])[C@H]1[13*]', ['6', '13']], ['[6*]C(N)=O... |
Cc1cccc(OCCNc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])c1 | {
"ESOL (logS)": -8.836738200000003,
"LogP": 3.145920000000001,
"Molecular Weight": 370.45300000000015,
"QED": 0.45863710146095443
} | C20H26N4O3 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', '[5*]N1CCN(C)CC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', ['5', '16']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', ['5', '16']]] |
Cc1ccc(C(=O)NCCNC(=O)NCc2ccncc2)cc1 | {
"ESOL (logS)": -6.840821199999999,
"LogP": 1.6192199999999994,
"Molecular Weight": 312.37300000000005,
"QED": 0.7088246476065346
} | C17H20N4O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[4*]C[8*]',... |
CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O | {
"ESOL (logS)": -15.608386200000002,
"LogP": 0.10620000000000168,
"Molecular Weight": 1449.2710000000002,
"QED": 0.07434800355531383
} | C66H75Cl2N9O24 | ['[5*]NC', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[3*]O[C@@H]1c2ccc(c(Cl)c2)Oc2cc3cc(c2[16*])Oc2ccc(cc2Cl)[C@@H](O)[C@@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@H]3C(=O)NC2C(=O)NC1C(=O)N[C@@H](C(=O)O)c1cc(O)cc(O)c1-c1cc2ccc1O', '[8*]CC(N)=O', '[13*][C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]... | [['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[C@@H]1c2ccc(c(Cl)c2)Oc2cc3cc(c2[16*])Oc2ccc(cc2Cl)[C@@H](O)[C@@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@H]3C(=O)NC2C(=O)NC1C(=O)N[C@@H](C(=O)O)c1cc(O)cc(O)c1-c1cc2ccc1O', '[13*][C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O... |
COc1ccc(OCC(O)CNC(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -7.6672074,
"LogP": 1.8648999999999998,
"Molecular Weight": 301.342,
"QED": 0.8189765594257169
} | C17H19NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1cc(CN(C)C(=O)c2cccnc2SC(C)C)no1 | {
"ESOL (logS)": -7.088452200000002,
"LogP": 3.1507200000000015,
"Molecular Weight": 305.4030000000001,
"QED": 0.794188971217335
} | C15H19N3O2S | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[11*]S[11*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ncccc1[16*]', ['11', '14']]] |
C#CCNC(=O)NCCN1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -4.570331000000001,
"LogP": -0.46899999999999875,
"Molecular Weight": 288.3550000000001,
"QED": 0.7167971589968777
} | C14H20N6O | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']]] |
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](C(=O)c3cccc(O)c3)CCC[C@@]21C | {
"ESOL (logS)": -11.447614400000006,
"LogP": 6.869900000000008,
"Molecular Weight": 370.57700000000017,
"QED": 0.5316814901074938
} | C25H38O2 | ['[8*][C@H](C)CCCC(C)C', '[15*][C@@H]1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', '[6*]C([6*])=O', '[16*]c1cccc(O)c1'] | [['[6*]C([6*])=O', '[15*][C@@H]1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1cccc(O)c1', ['6', '16']], ['[8*][C@H](C)CCCC(C)C', '[15*][C@@H]1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', ['8', '15']]] |
COc1cc([C@H](N)c2[nH]cc[nH+]2)ccc1Cl | {
"ESOL (logS)": -4.245434599999999,
"LogP": 1.5388999999999997,
"Molecular Weight": 238.69800000000004,
"QED": 0.8520246882252119
} | C11H13ClN3O+ | ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C([8*])N', '[14*]c1[nH]cc[nH+]1'] | [['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[8*]C([8*])N', '[14*]c1[nH]cc[nH+]1', ['8', '14']], ['[8*]C([8*])N', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
CCn1nnc2cc(C(=O)Nc3ccc4oc(C)nc4c3)ccc21 | {
"ESOL (logS)": -5.576773600000001,
"LogP": 3.1531200000000013,
"Molecular Weight": 321.34000000000003,
"QED": 0.6262115772586356
} | C17H15N5O2 | ['[8*]CC', '[9*]n1nnc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2oc(C)nc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2oc(C)nc2c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[9*]n1nnc2cc([16*])ccc21', ['8', '9']]] |
Cc1cc(CN(C)C(=O)Nc2ccc(CN3CCCC3=O)cc2)no1 | {
"ESOL (logS)": -7.077545400000002,
"LogP": 2.7693200000000013,
"Molecular Weight": 342.3990000000001,
"QED": 0.9060773870475025
} | C18H22N4O3 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1CCCC1=O'] | [['[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*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['... |
CCn1cc(C(=O)Nc2nc(-c3ccc(C)s3)ns2)cn1 | {
"ESOL (logS)": -6.1699166000000005,
"LogP": 3.0437200000000013,
"Molecular Weight": 319.415,
"QED": 0.8019685826362702
} | C13H13N5OS2 | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nsc([14*])n1', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nsc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[14*]c1nsc([14*])n1', '[14*]c1ccc(C)s1', ['14', '14']]] |
COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OC(=O)c1ccccc1OC | {
"ESOL (logS)": -9.361550800000002,
"LogP": 3.577440000000001,
"Molecular Weight": 464.47800000000024,
"QED": 0.24010559888694552
} | C24H24N4O6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C([8*])[8*]', '[16*]c1c(C)n[nH]c1O', '[16*]c1c(C)n[nH]c1O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '1... |
COc1cc(C(=O)N/N=C/C2CCCCC2)cc(OC)c1OC | {
"ESOL (logS)": -7.765640800000002,
"LogP": 3.008300000000002,
"Molecular Weight": 320.38900000000007,
"QED": 0.6460090680205544
} | C17H24N2O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[6*]C(=O)N/N=C/C1CCCCC1', '[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']], ['[6*]C(=O)N/N=C/C1CCCCC1', '[16*]c1cc([16*])c([16*])c([16*])c1', ['6', '16']]] |
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCCC4)C3[C@H](O)C12 | {
"ESOL (logS)": -6.918982600000003,
"LogP": 1.5418,
"Molecular Weight": 558.6530000000005,
"QED": 0.29008564490252453
} | C28H34N2O8S | ['[5*]N(C)C', '[4*]C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H]([15*])C3[C@@H](O)C21', '[11*]S[11*]', '[15*]C1CCCCC1'] | [['[4*]C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H]([15*])C3[C@@H](O)C21', '[11*]S[11*]', ['4', '11']], ['[5*]N(C)C', '[4*]C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H]([15*])C3[C@@H](O)C21', ['5', '15']], ['[11*]S[11*]', '[15*]C1CCCCC1', ['11', '15']]] |
COc1cccc(-c2[nH]nc3ccc(CN4C(=O)N(Cc5cccc(N)c5)[C@H](Cc5ccccc5)[C@H](O)[C@@H](O)[C@H]4Cc4ccccc4)cc23)c1 | {
"ESOL (logS)": -14.628249000000006,
"LogP": 6.202900000000008,
"Molecular Weight": 667.8100000000002,
"QED": 0.12888505135608433
} | C41H41N5O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1[nH]nc2ccc([16*])cc12', '[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', '[8*]C[8*]', '[16*]c1cccc(N)c1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', ['8', '1... |
CC[C@H](C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O | {
"ESOL (logS)": -22.410308899999997,
"LogP": -1.634130000000007,
"Molecular Weight": 818.0339999999999,
"QED": 0.02716263081507176
} | C39H67N11O8 | ['[4*][C@H](C(N)=O)[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CO'] | [['[1*]C(=O)[C@@H]([4*])CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[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*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CO', '[5*]N[5*]'... |
CC(=O)Nc1sc(C)c(C)c1C(=O)OCc1csc(-c2ccccc2)n1 | {
"ESOL (logS)": -8.500706800000003,
"LogP": 4.8038400000000046,
"Molecular Weight": 386.49800000000005,
"QED": 0.6394376620682876
} | C19H18N2O3S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc(C)c(C)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*... |
CO/N=C/C(=C\Nc1ccc(C(F)(F)F)cc1)c1ncc(C(F)(F)F)cc1Cl | {
"ESOL (logS)": -9.5276268,
"LogP": 5.857800000000002,
"Molecular Weight": 423.744,
"QED": 0.37216675699603535
} | C17H12ClF6N3O | ['[5*]N/C=C(\\C=N\\OC)c1ncc([16*])cc1Cl', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[5*]N/C=C(\\C=N\\OC)c1ncc([16*])cc1Cl', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[5*]N/C=C(\\C=N\\OC)c1ncc([16*])cc1Cl', ['8', '16']]] |
O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cnccn1 | {
"ESOL (logS)": -4.483338999999999,
"LogP": 2.0287999999999995,
"Molecular Weight": 259.225,
"QED": 0.6468033942487903
} | C11H9N5O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', '[5*]N[5*]', '[14*]c1cnccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', ['5', '16']]] |
COCCC1(O)CCN(C(=O)CCC(F)(F)F)CC1C | {
"ESOL (logS)": -6.3572524,
"LogP": 1.9648999999999999,
"Molecular Weight": 297.317,
"QED": 0.8437720010791964
} | C13H22F3NO3 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCC([15*])(O)C(C)C1', '[1*]C(=O)CCC(F)(F)F'] | [['[1*]C(=O)CCC(F)(F)F', '[5*]N1CCC([15*])(O)C(C)C1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N1CCC([15*])(O)C(C)C1', ['8', '15']]] |
COCCCNC(=O)N1CCC(C(=O)N2CCC(C)CC2)CC1 | {
"ESOL (logS)": -6.366698600000001,
"LogP": 1.7029999999999992,
"Molecular Weight": 325.45300000000015,
"QED": 0.7827792107845668
} | C17H31N3O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCC(C)CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Cc1ncsc1CN1Cc2cnn(C)c2C(COCC2CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -9.601106000000003,
"LogP": 3.9776200000000026,
"Molecular Weight": 560.5170000000004,
"QED": 0.5099841931422471
} | C21H26F6N4O5S | ['[14*]c1scnc1C', '[4*]C[8*]', '[4*]CC1CN([5*])Cc2cnn(C)c21', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[3*]O[3*]', '[4*]CC1CN([5*])Cc2cnn(C)c21', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[4*]CC1CN([5*])Cc2cnn(C)c21', ['4', '5']], ['[4*]C[8*]', '[14*]c1scnc1C', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1cnccc1CNc1nncc(-c2ccc3ccccc3c2)n1 | {
"ESOL (logS)": -6.958435800000002,
"LogP": 4.007320000000003,
"Molecular Weight": 327.391,
"QED": 0.6134486634624785
} | C20H17N5 | ['[16*]c1ccncc1C', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cnnc([14*])n1', '[16*]c1ccc2ccccc2c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnnc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccncc1C', ['8', '16']], ['[14*]c1cnnc([14*])n1', '[16*]c1ccc2ccccc2c1', ['14', '16']]] |
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C=NO)CC[C@]4(C)CC[C@]23C)C1(C)C | {
"ESOL (logS)": -8.732875400000008,
"LogP": 7.358800000000009,
"Molecular Weight": 511.74700000000047,
"QED": 0.18183430405081186
} | C32H49NO4 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C=NO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C=NO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']]] |
O=C(CSc1nc2n(n1)CCCCC2)c1cccs1 | {
"ESOL (logS)": -6.139015400000001,
"LogP": 3.041000000000002,
"Molecular Weight": 293.4169999999999,
"QED": 0.6419427643614581
} | C13H15N3OS2 | ['[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nc2n(n1)CCCCC2', '[14*]c1cccs1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[11*]S[11*]', '[14*]c1nc2n(n1)CCCCC2', ['11', '14']]] |
CC(C(=O)NCCc1cccs1)N1CCC(n2ccnc2)CC1 | {
"ESOL (logS)": -7.412539600000001,
"LogP": 2.3289,
"Molecular Weight": 332.47300000000007,
"QED": 0.883164178162858
} | C17H24N4OS | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[5*]N1CCC([15*])CC1', '[9*]n1ccnc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[9*]n1ccnc1', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
CC(C)Cc1ccc(CNC[C@@H](C)C#N)cc1 | {
"ESOL (logS)": -7.4848604000000005,
"LogP": 3.134380000000002,
"Molecular Weight": 230.355,
"QED": 0.814639966499304
} | C15H22N2 | ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[C@@H](C)C#N'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](C)C#N', '[5*]N[5*]', ['4', '5']], ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1nc(C)c(C(=O)Nc2ccc(Cl)c(C(=O)N(C)C)c2)s1 | {
"ESOL (logS)": -5.9460456000000015,
"LogP": 3.367440000000002,
"Molecular Weight": 337.83200000000005,
"QED": 0.9336138893326086
} | C15H16ClN3O2S | ['[14*]c1sc(C)nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']]] |
C[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C | {
"ESOL (logS)": -10.314773399999998,
"LogP": 2.6765000000000025,
"Molecular Weight": 794.9319999999997,
"QED": 0.13634720546136678
} | C41H62O15 | ['[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@H]5C[C@]([15*])(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@H]1C', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[6*]C(=O)O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[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]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@H]5C[C@]([15*])(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@H]1C', ['3', '15']], ['[3*]O[3*]', '[13*][C@... |
CN(Cc1ccc2ccccc2c1)Cc1cccc2cccnc12 | {
"ESOL (logS)": -7.767579200000003,
"LogP": 5.020000000000004,
"Molecular Weight": 312.416,
"QED": 0.5257934672213038
} | C22H20N2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1', '[4*]C[8*]', '[16*]c1cccc2cccnc12'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
COCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5ccc(OC)c(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1 | {
"ESOL (logS)": -13.085582000000002,
"LogP": 4.859920000000003,
"Molecular Weight": 566.1020000000001,
"QED": 0.21694576013078457
} | C30H36ClN5O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[14*]c1nc2c(C)cc([16*])cc2[nH]1', '[16*]c1cc[nH]c(=O)c1[16*]', '[5*]N[5*]', '[4*]C[C@H]([8*])O', '[16*]c1ccc([16*])c(Cl)c1', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[C@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc[nH]c(=O)c1[16*]', ['5', '16']], ['[4*]C[C@H]([8*])O', '[16*]c1ccc([16*])c(Cl)c1', ['8', '16']], ['[14*]c... |
COc1ccccc1C(=O)Nc1cnc2sc(C)nn2c1=O | {
"ESOL (logS)": -4.577121999999999,
"LogP": 1.7203199999999996,
"Molecular Weight": 316.34200000000004,
"QED": 0.794957235311716
} | C14H12N4O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cnc2sc(C)nn2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cnc2sc(C)nn2c1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CC(O)(C#Cc1ccc(N2CC3CC2CN3)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1 | {
"ESOL (logS)": -6.7145416,
"LogP": 2.9677000000000007,
"Molecular Weight": 457.56300000000005,
"QED": 0.3495822959404188
} | C24H23N7OS | ['[8*]C(C)(O)C#Cc1ccc([16*])c([16*])c1', '[5*]N1CC2CC1CN2', '[5*]N[5*]', '[14*]c1ncnc2[nH]ccc12', '[14*]c1nccs1'] | [['[5*]N[5*]', '[14*]c1ncnc2[nH]ccc12', ['5', '14']], ['[5*]N1CC2CC1CN2', '[8*]C(C)(O)C#Cc1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[8*]C(C)(O)C#Cc1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]C(C)(O)C#Cc1ccc([16*])c([16*])c1', '[14*]c1nccs1', ['8', '14']]] |
COc1ccc(NC(=O)c2ccnc(-n3ccnc3)c2)cc1OC | {
"ESOL (logS)": -6.687092000000002,
"LogP": 2.5368000000000004,
"Molecular Weight": 324.3400000000001,
"QED": 0.7800991897530622
} | C17H16N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[9*]n1ccnc1', '[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([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[9*]n1ccnc1', '[14*]c1cc([16*])ccn1', ['9', '1... |
CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)C1c1ccc(C#N)cc1C(=O)N[C@@H]1C[C@H]1N | {
"ESOL (logS)": -9.539194400000003,
"LogP": 3.8566800000000017,
"Molecular Weight": 541.5300000000002,
"QED": 0.5348063576442548
} | C27H26F3N5O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)N([10*])C(=O)N(C)C1[13*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccc(C#N)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1C[C@H]1N'] | [['[1*]C(=O)C1=C(C)N([10*])C(=O)N(C)C1[13*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[15*][C@@H]1C[C@H]1N', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], [... |
C/C(=N\NC(=S)NCCCC(=O)O)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -7.5410954,
"LogP": 1.6477000000000004,
"Molecular Weight": 324.362,
"QED": 0.22939870762403178
} | C13H16N4O4S | ['[5*]NC(=S)N/N=C(\\C)c1ccc([N+](=O)[O-])cc1', '[4*]CCCC(=O)O'] | [['[4*]CCCC(=O)O', '[5*]NC(=S)N/N=C(\\C)c1ccc([N+](=O)[O-])cc1', ['4', '5']]] |
CNC(=O)/C=C(\c1ccccc1)c1ccc2nc(N)c(-c3ccc(F)cc3)n2n1 | {
"ESOL (logS)": -6.816030600000001,
"LogP": 3.295300000000001,
"Molecular Weight": 387.41800000000006,
"QED": 0.5263670214111157
} | C22H18FN5O | ['[5*]NC', '[1*]C(=O)C=[7*]', '[7*]=C(c1ccccc1)c1ccc2nc(N)c([14*])n2n1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C=[7*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C=[7*]', '[7*]=C(c1ccccc1)c1ccc2nc(N)c([14*])n2n1', ['7', '7']], ['[7*]=C(c1ccccc1)c1ccc2nc(N)c([14*])n2n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CSc1ncc(Cl)c(C(=O)Nc2cccnc2)n1 | {
"ESOL (logS)": -4.979084,
"LogP": 2.4992,
"Molecular Weight": 280.74,
"QED": 0.6910041796475834
} | C11H9ClN4OS | ['[11*]SC', '[14*]c1ncc(Cl)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc(Cl)c([14*])n1', ['6', '14']], ['[11*]SC', '[14*]c1ncc(Cl)c([14*])n1', ['11', '14']]] |
CCc1cccc(C)c1NC(=O)c1cncn1-c1ccccc1 | {
"ESOL (logS)": -6.946476800000001,
"LogP": 3.995420000000003,
"Molecular Weight": 305.381,
"QED": 0.7917948021621841
} | C19H19N3O | ['[8*]CC', '[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cncc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cncc1[14*]', ['6', '14']], ['[8*]CC', '[16*]c1cccc(C)c1[16*]', ['8', '16']], ['[9*]n1cncc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
COC(=O)c1cn(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cn1 | {
"ESOL (logS)": -4.9689188,
"LogP": 1.1210999999999998,
"Molecular Weight": 342.35900000000004,
"QED": 0.7085388316509295
} | C16H18N6O3 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1cnc([14*])c1', '[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])c1', ['6', '14']], ['[9*]n1cnc([14*])c1', '[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', ['9', '14']]] |
Cc1ccc(OCCCN(Cc2ccccc2)Cc2ccc(/C=C/C(=O)NO)o2)cc1 | {
"ESOL (logS)": -13.009245400000003,
"LogP": 4.577920000000003,
"Molecular Weight": 420.5090000000001,
"QED": 0.20558231463207396
} | C25H28N2O4 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[7*]=Cc1ccc([14*])o1', '[7*]=CC(=O)NO'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[7*]=Cc1ccc([14*])o1', '[7*]=CC(=O)NO', ['7', '7']], ['[4*]C[8*]', '[7*]=Cc1ccc([14*])o... |
Cc1ccc(CNS(=O)(=O)NCc2ccccc2)c(F)c1F | {
"ESOL (logS)": -7.5498562,
"LogP": 2.3974200000000003,
"Molecular Weight": 326.36800000000005,
"QED": 0.8562776419362061
} | C15H16F2N2O2S | ['[16*]c1ccc(C)c(F)c1F', '[4*]C[8*]', '[5*]NS(=O)(=O)N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]NS(=O)(=O)N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]NS(=O)(=O)N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)c(F)c1F', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc2cc(S(=O)(=O)c3ccccc3)/c(=N/c3ccc4c(c3)OCCO4)oc12 | {
"ESOL (logS)": -7.819814800000004,
"LogP": 4.277800000000004,
"Molecular Weight": 449.48400000000026,
"QED": 0.4622574857702321
} | C24H19NO6S | ['[3*]OC', '[16*]c1cccc2cc(S(=O)(=O)c3ccccc3)/c(=N/c3ccc4c(c3)OCCO4)oc12'] | [['[3*]OC', '[16*]c1cccc2cc(S(=O)(=O)c3ccccc3)/c(=N/c3ccc4c(c3)OCCO4)oc12', ['3', '16']]] |
Clc1ccc2nc(Cn3nnc4ccccc43)cn2c1 | {
"ESOL (logS)": -4.5009174000000005,
"LogP": 2.7807000000000004,
"Molecular Weight": 283.72200000000004,
"QED": 0.5682438239467145
} | C14H10ClN5 | ['[14*]c1cn2cc(Cl)ccc2n1', '[8*]C[8*]', '[9*]n1nnc2ccccc21'] | [['[8*]C[8*]', '[9*]n1nnc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1cn2cc(Cl)ccc2n1', ['8', '14']]] |
C[N+](C)(C)CCOCF | {
"ESOL (logS)": -3.979184,
"LogP": 0.6361999999999999,
"Molecular Weight": 136.19,
"QED": 0.40678164234591396
} | C6H15FNO+ | ['[5*][N+](C)(C)C', '[4*]CC[4*]', '[3*]OCF'] | [['[3*]OCF', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*][N+](C)(C)C', ['4', '5']]] |
O=C(CCCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc2ncccc2c1)NO | {
"ESOL (logS)": -12.095252800000003,
"LogP": 3.9760000000000018,
"Molecular Weight": 485.54400000000015,
"QED": 0.15256537367693163
} | C27H27N5O4 | ['[1*]C(=O)[C@@H]([4*])CCCCCC(=O)NO', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', '[5*]N[5*]', '[16*]c1ccc2ncccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCCC(=O)NO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCCC(=O)NO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2ncccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']]] |
Cc1cc(C)cc(/C=C/c2ccc(NC(=O)NCCCl)cc2)c1 | {
"ESOL (logS)": -8.426334800000003,
"LogP": 4.834140000000003,
"Molecular Weight": 328.84299999999996,
"QED": 0.5984799204905822
} | C19H21ClN2O | ['[7*]=Cc1cc(C)cc(C)c1', '[7*]=Cc1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCl', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=Cc1cc(C)cc(C)c1', '[7*]=Cc1ccc([16*])cc1', ['7', '7']]] |
OCc1cc(Br)cnc1-n1ccc(C2CC2)n1 | {
"ESOL (logS)": -5.065427400000001,
"LogP": 2.3994999999999997,
"Molecular Weight": 294.1520000000001,
"QED": 0.945384992683449
} | C12H12BrN3O | ['[8*]CO', '[14*]c1ncc(Br)cc1[16*]', '[9*]n1ccc([14*])n1', '[15*]C1CC1'] | [['[8*]CO', '[14*]c1ncc(Br)cc1[16*]', ['8', '16']], ['[9*]n1ccc([14*])n1', '[14*]c1ncc(Br)cc1[16*]', ['9', '14']], ['[9*]n1ccc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
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