smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCS[C@H]1CCCC[C@H]1NC(=O)c1cn(C)nc1CC | {
"ESOL (logS)": -6.791060400000002,
"LogP": 2.776600000000001,
"Molecular Weight": 295.4520000000001,
"QED": 0.908367848299676
} | C15H25N3OS | ['[4*]CC', '[11*]S[11*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1nn(C)cc1[16*]', ['8', '14']], ['[11*]S[11*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['11', '15']]] |
Cc1noc(C)c1CN(C)C(=O)c1ccc2[nH]cnc2c1 | {
"ESOL (logS)": -5.02994,
"LogP": 2.43994,
"Molecular Weight": 284.319,
"QED": 0.8012116114577894
} | C15H16N4O2 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CC(Sc1ccccn1)C(=O)NCc1ncc(-c2ccccc2)o1 | {
"ESOL (logS)": -8.214572,
"LogP": 3.5336000000000016,
"Molecular Weight": 339.42,
"QED": 0.6958772014798964
} | C18H17N3O2S | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ccccn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccn(C)c(=O)c1NC(=O)NCC1CCC(C)(C)CC1 | {
"ESOL (logS)": -5.533537000000001,
"LogP": 3.031620000000001,
"Molecular Weight": 305.4220000000001,
"QED": 0.9013263504641116
} | C17H27N3O2 | ['[16*]c1c(C)ccn(C)c1=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC(C)(C)CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)ccn(C)c1=O', ['5', '16']], ['[4*]C[8*]', '[15*]C1CCC(C)(C)CC1', ['8', '15']]] |
c1ccc(Cn2ccc(Nc3ncnc4ccsc34)n2)nc1 | {
"ESOL (logS)": -6.120955,
"LogP": 3.074700000000001,
"Molecular Weight": 308.37000000000006,
"QED": 0.6272557530440412
} | C15H12N6S | ['[14*]c1ccccn1', '[8*]C[8*]', '[9*]n1ccc([14*])n1', '[5*]N[5*]', '[14*]c1ncnc2ccsc12'] | [['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc2ccsc12', ['5', '14']], ['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
NC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)cc1 | {
"ESOL (logS)": -5.755142,
"LogP": 1.7588999999999986,
"Molecular Weight": 372.4250000000002,
"QED": 0.6971490417130491
} | C19H24N4O4 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCCCCC2)C1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCCCCC2)C1=O', ['8', '10']]] |
O=C1N(c2ccccc2)C(c2ccccc2)N2CCCN12 | {
"ESOL (logS)": -4.966229600000001,
"LogP": 3.2481000000000018,
"Molecular Weight": 279.343,
"QED": 0.8434013748092183
} | C17H17N3O | ['[10*]N1C(=O)N2CCCN2C1[13*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[10*]N1C(=O)N2CCCN2C1[13*]', '[16*]c1ccccc1', ['10', '16']], ['[10*]N1C(=O)N2CCCN2C1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CC(C)(C)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 | {
"ESOL (logS)": -5.328275000000001,
"LogP": 3.7428000000000026,
"Molecular Weight": 319.4050000000001,
"QED": 0.9169715239435539
} | C16H18FN3OS | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[9*]n1nc2c(c1[14*])CSC2', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc2c(c1[14*])CSC2', ['5', '14']], ['[9*]n1nc2c(c1[14*])CSC2', '[16*]c1ccc(F)cc1', ['9', '16']]] |
CN(Cc1cnn(C)c1)C(=O)NCCc1ccccc1F | {
"ESOL (logS)": -6.3003994,
"LogP": 1.9432999999999996,
"Molecular Weight": 290.342,
"QED": 0.9146752039301285
} | C15H19FN4O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1F'] | [['[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']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCOc1ccc(CNC(=O)CCCc2cn(C)c3ccccc23)cc1OC | {
"ESOL (logS)": -11.190586600000003,
"LogP": 4.224700000000004,
"Molecular Weight": 380.48800000000006,
"QED": 0.6045227208062685
} | C23H28N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[16*]c1cn(C)c2ccccc12', '[3*]OC'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[1*]C(=O)CCC[8*]', ... |
CCOC(C)=O.Cc1noc(NS(=O)(=O)c2ccsc2C(O)Cc2ccc3c(c2)OCO3)c1Cl | {
"ESOL (logS)": -10.086189200000003,
"LogP": 4.072920000000003,
"Molecular Weight": 531.0080000000003,
"QED": 0.4326631557874888
} | C21H23ClN2O8S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(C)=O', '[14*]c1onc(C)c1Cl', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccsc1[14*]', '[8*]CC([8*])O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccsc1[14*]', ['5', '12']], ['[5*]N[5*]', '[14*]c1onc(C)c1Cl', ['5', '14']], ['[8*]CC([8*])O', '[12*]S(=O)(=O)c1ccsc1[14*]', ['8', '14']], ['[8*]CC([8*])O', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
Cc1csc(SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1 | {
"ESOL (logS)": -8.188150400000001,
"LogP": 3.1043200000000004,
"Molecular Weight": 389.4240000000001,
"QED": 0.5883689248894517
} | C15H14F3N3O2S2 | ['[14*]c1nc(C)cs1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cs1', ['11', '14']]] |
CSc1ncc(C(=O)OC(C)C(N)=O)n1-c1ccc(F)cc1 | {
"ESOL (logS)": -6.1940208,
"LogP": 1.7638999999999996,
"Molecular Weight": 323.349,
"QED": 0.6690698252199451
} | C14H14FN3O3S | ['[11*]SC', '[9*]n1c([14*])cnc1[14*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C(N)=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C(N)=O', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1c([14*])cnc1[14*]', ['6', '14']], ['[9*]n1c([14*])cnc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']], ['[11*]SC', '[9*]n1c([14*])cnc1[14*]', ['11', '14']]] |
CC(=O)N1CCC(C(=O)NC2CCCCC2C)CC1 | {
"ESOL (logS)": -3.9956609999999997,
"LogP": 1.9397999999999993,
"Molecular Weight": 266.385,
"QED": 0.830111784803554
} | C15H26N2O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1C'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
N#CC(CCC(=O)NC1CCCCC1)c1ccncc1 | {
"ESOL (logS)": -6.7967212,
"LogP": 2.917880000000001,
"Molecular Weight": 271.3639999999999,
"QED": 0.8950472831832672
} | C16H21N3O | ['[1*]C(=O)CCC([8*])C#N', '[5*]N[5*]', '[15*]C1CCCCC1', '[16*]c1ccncc1'] | [['[1*]C(=O)CCC([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)CCC([8*])C#N', '[16*]c1ccncc1', ['8', '16']]] |
COc1cc(O)c(C(C)=O)c(-c2c(C)cc(O)c3oc4c(O)cc(C)c(-c5cc(OC)cc(O)c5C(=O)O)c4c23)c1 | {
"ESOL (logS)": -10.773603000000005,
"LogP": 6.277240000000007,
"Molecular Weight": 558.5390000000003,
"QED": 0.1496947538835134
} | C31H26O10 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c(O)c1', '[6*]C(C)=O', '[16*]c1c(C)cc(O)c2oc3c(O)cc(C)c([16*])c3c12', '[16*]c1cc([16*])c([16*])c(O)c1', '[3*]OC', '[6*]C(=O)O'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c(O)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(O)c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1cc([16*])c([16*])c(O)c1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1cc([16*])c([16*])c(O)c1', ['6', '16']], ['[16*]c1cc([16*])c([16*])c(O)c1', '[16*]c1c(C)cc(O)c2oc3c(O)cc(C)c([16*])c... |
O=S(=O)(NCC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F | {
"ESOL (logS)": -7.514026,
"LogP": 1.3349999999999989,
"Molecular Weight": 460.48000000000025,
"QED": 0.69814623732229
} | C18H18F2N2O6S2 | ['[12*]S(=O)(=O)c1c(F)cccc1F', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CC([15*])C1', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(F)cccc1F', ['5', '12']], ['[5*]N1CC([15*])C1', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', ['5', '12']], ['[4*]C[8*]', '[5*]N1CC([15*])C1', ['8', '15']]] |
Fc1ccc(CNc2ccc3ncccc3c2)cc1 | {
"ESOL (logS)": -5.9373904,
"LogP": 3.9860000000000015,
"Molecular Weight": 252.29200000000003,
"QED": 0.7621033737185228
} | C16H13FN2 | ['[16*]c1ccc(F)cc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc2ncccc2c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2ncccc2c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCOc1cc(CNC(=O)Cc2ccc(C)nc2)ccc1OC | {
"ESOL (logS)": -8.312605600000001,
"LogP": 2.656220000000001,
"Molecular Weight": 314.38500000000005,
"QED": 0.8533204833292348
} | C18H22N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16... |
CCc1cccc(NC(=O)c2cc(C)ccc2NC(=O)N(C)C)c1 | {
"ESOL (logS)": -7.012583000000002,
"LogP": 3.903220000000003,
"Molecular Weight": 325.41200000000003,
"QED": 0.8952501818879186
} | C19H23N3O2 | ['[8*]CC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[8*]CC', '[16*]c1cccc([... |
c1ccc(N2CCN(CCC3OCCc4c3cnn4-c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -7.948785000000002,
"LogP": 3.698400000000002,
"Molecular Weight": 388.5150000000001,
"QED": 0.667412345154425
} | C24H28N4O | ['[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]CCC1OCCc2c1cnn2[9*]', '[16*]c1ccccc1'] | [['[4*]CCC1OCCc2c1cnn2[9*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[4*]CCC1OCCc2c1cnn2[9*]', '[16*]c1ccccc1', ['9', '16']]] |
CCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCC(N)=O)cc2)cc1 | {
"ESOL (logS)": -9.490198000000001,
"LogP": 3.7205000000000013,
"Molecular Weight": 417.4650000000002,
"QED": 0.611093423638794
} | C24H23N3O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)c2ccccc2N[C@@H]1[13*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[10*]N1C(=O)c2ccccc2N[C@@H]1[13*]', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[10*]N1C(=O)c2ccccc2N[C@@H]1[13*]', '[16*]c1ccc([16*])cc1... |
O=C(c1ccc2[nH]ccc2c1)N1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -5.186622200000002,
"LogP": 3.269400000000002,
"Molecular Weight": 323.3710000000001,
"QED": 0.7860532584174371
} | C19H18FN3O | ['[1*]C([6*])=O', '[16*]c1ccc2[nH]ccc2c1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]ccc2c1', ['6', '16']]] |
COCC(C)NS(=O)(=O)c1cc(C)c(OC)cc1C | {
"ESOL (logS)": -6.7556633999999995,
"LogP": 1.6252399999999998,
"Molecular Weight": 287.38100000000003,
"QED": 0.8633494230353548
} | C13H21NO4S | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c([16*])cc1C', '[3*]OC'] | [['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[3*]OC', '[12*]S(=O)(=O)c1cc(C)c([16*])cc1C', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c([16*])cc1C', ['5', '12']]] |
CNC(=O)C(NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC(C(=O)NC)c1cccc(F)c1)c1cccc(F)c1 | {
"ESOL (logS)": -17.441720800000002,
"LogP": 2.364200000000002,
"Molecular Weight": 718.7540000000002,
"QED": 0.09653293296772658
} | C38H40F2N4O8 | ['[5*]NC', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[C@H](O)[C@@H](O)[C@@H]([4*])C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]NC', '[16*]c1cccc(F)c1', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[C@H](O)[C@@H](O)[C@@H]([4*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[C@H](O)[C@@H](O)[C@@H]([4*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])[C@H](O)[C... |
COc1ccc(OC)c(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2cnn4cccnc24)O3)c1 | {
"ESOL (logS)": -9.028687800000004,
"LogP": 3.8004000000000024,
"Molecular Weight": 464.90900000000016,
"QED": 0.4667793268325387
} | C24H21ClN4O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[13*]C1Cc2cc([16*])cc(Cl)c2O1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2cccnc12'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn2cccnc12', ['6', '16']], ['[4*]C[8*]', '[13*]C1Cc2cc([16*])cc(Cl)c2O1', ['8', '13']], ['[16*]c... |
COc1c(OC(=O)N2CCOCC2)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C | {
"ESOL (logS)": -10.151280400000005,
"LogP": 5.214400000000007,
"Molecular Weight": 523.5820000000003,
"QED": 0.33373118104407795
} | C29H33NO8 | ['[3*]OC', '[16*]c1cc2oc3cc(O)c([16*])c(O)c3c(=O)c2c([16*])c1[16*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCOCC1', '[7*]=CC[8*]', '[7*]=C(C)C', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[16*]c1cc2oc3cc(O)c([16*])c(O)c3c(=O)c2c([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2oc3cc(O)c([16*])c(O)c3c(=O)c2c([16*])c1[16*]', ['3', '16']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', ... |
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)Nc1ncccc1C)O2 | {
"ESOL (logS)": -4.551436800000001,
"LogP": 2.45104,
"Molecular Weight": 325.36800000000005,
"QED": 0.8610542832768235
} | C18H19N3O3 | ['[13*]C1(C)Oc2ccc(C)cc2N(C)C1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1(C)Oc2ccc(C)cc2N(C)C1=O', ['6', '13']]] |
CCc1onc(C)c1NC(=O)c1cc(-c2csc(C)n2)cn1C | {
"ESOL (logS)": -6.634488800000002,
"LogP": 3.5681400000000023,
"Molecular Weight": 330.41300000000007,
"QED": 0.7935101169236358
} | C16H18N4O2S | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[14*]c1csc(C)n1', '[14*]c1cc([16*])cn1C', ['14', '16']]] |
CCCN(C)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12 | {
"ESOL (logS)": -6.901727000000002,
"LogP": 3.8717000000000024,
"Molecular Weight": 321.3800000000001,
"QED": 0.7297892091773894
} | C19H19N3O2 | ['[4*]CCC', '[5*]N([5*])C', '[14*]c1ncnc2ccc([16*])cc12', '[16*]c1ccc2c(c1)OCO2'] | [['[4*]CCC', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnc2ccc([16*])cc12', ['5', '14']], ['[14*]c1ncnc2ccc([16*])cc12', '[16*]c1ccc2c(c1)OCO2', ['16', '16']]] |
Cn1c(CNC(=O)CCNC(=O)c2ccccc2F)cc(=O)n(C)c1=O | {
"ESOL (logS)": -5.784060200000001,
"LogP": -0.34059999999999935,
"Molecular Weight": 362.3610000000001,
"QED": 0.7338522055143616
} | C17H19FN4O4 | ['[14*]c1cc(=O)n(C)c(=O)n1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)n(C)c(=O)n1C', ['8', '14']]] |
O=C1CC(NCc2cc3c(nn2)OCCO3)CCN1C[C@@H]1Cn2c(=O)ccc3ccc(F)c1c32 | {
"ESOL (logS)": -6.827281000000001,
"LogP": 1.5797999999999999,
"Molecular Weight": 465.4850000000002,
"QED": 0.6109585141777388
} | C24H24FN5O4 | ['[10*]N1CCC([15*])CC1=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2c(nn1)OCCO2', '[8*]C[C@@H]1Cn2c(=O)ccc3ccc(F)c1c32'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1CCC([15*])CC1=O', ['5', '15']], ['[8*]C[C@@H]1Cn2c(=O)ccc3ccc(F)c1c32', '[10*]N1CCC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1cc2c(nn1)OCCO2', ['8', '14']]] |
CCCN1CC(Nc2nnc(C(C)(C)C)o2)CC1=O | {
"ESOL (logS)": -5.182976,
"LogP": 1.7898999999999998,
"Molecular Weight": 266.34499999999997,
"QED": 0.8992363120761431
} | C13H22N4O2 | ['[8*]CCC', '[10*]N1CC([15*])CC1=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[8*]C(C)(C)C'] | [['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[8*]CCC', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])o1', ['8', '14']]] |
COc1c(C)c(OC)c(OC)c2c1C[C@H]1CN(C(=O)OC(C)C)[C@@H](Cc3ccccc3)C(=O)N1[C@H]2COCc1ccccc1 | {
"ESOL (logS)": -13.982383200000005,
"LogP": 5.503920000000006,
"Molecular Weight": 602.7280000000002,
"QED": 0.3028135059055056
} | C35H42N2O7 | ['[3*]OC', '[4*]C[C@H]1c2c([16*])c([16*])c(C)c([16*])c2C[C@H]2CN([5*])[C@@H]([13*])C(=O)N21', '[3*]OC', '[3*]OC', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)C', '[8*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[4*]C[C@H]1c2c([16*])c([16*])c(C)c([16*])c2C[C@H]2CN([5*])[C@@H]([13*])C(=O)N21', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[C@H]1c2c([16*])c([16*])c(C)c([16*])c2C[C@H]2CN([5*])[C@@H]([13*])C(=O)N21', ['3', '4']], ['[3*]O[3*]... |
Nc1nc(CCC(=O)NC2CCCCC2)nc(Nc2ccccc2)n1 | {
"ESOL (logS)": -7.421379199999999,
"LogP": 2.5789,
"Molecular Weight": 340.431,
"QED": 0.7461402594877463
} | C18H24N6O | ['[14*]c1nc([14*])nc(N)n1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']]] |
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1 | {
"ESOL (logS)": -20.019683200000003,
"LogP": 5.082000000000005,
"Molecular Weight": 869.0359999999996,
"QED": 0.06267192760562935
} | C49H56N8O7 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[4*]CCCC[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2NC(=O)c2ccccc21'] | [['[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', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2NC(=O)c2ccccc21', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['... |
Cc1ccc2cc(-c3n[nH]c4ccc(NC(=O)c5ccc(C#N)cc5)cc34)[nH]c2c1 | {
"ESOL (logS)": -7.331358800000001,
"LogP": 5.143600000000003,
"Molecular Weight": 391.43400000000014,
"QED": 0.3969346969151607
} | C24H17N5O | ['[14*]c1cc2ccc(C)cc2[nH]1', '[14*]c1n[nH]c2ccc([16*])cc12', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2ccc([16*])cc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[14*]c1cc2ccc(C)cc2[nH]1', '[14*]c1n[nH]c2ccc([16*])cc12', ['14', '14']]] |
COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC | {
"ESOL (logS)": -16.867258400000004,
"LogP": 3.539900000000002,
"Molecular Weight": 604.6970000000003,
"QED": 0.20624404454316794
} | C31H44N2O10 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCN([5*])CC1', '[4*]CCC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc... |
CC(C)(C)OC(=O)N1CCC(NC(=O)c2cccc3[nH]ncc23)CC1 | {
"ESOL (logS)": -4.755459000000002,
"LogP": 2.6922000000000006,
"Molecular Weight": 344.41500000000013,
"QED": 0.876709249924407
} | C18H24N4O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2[nH]ncc12'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2[nH]ncc12', ['6', '16']]] |
N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1 | {
"ESOL (logS)": -14.290349400000006,
"LogP": 5.454080000000007,
"Molecular Weight": 570.0450000000002,
"QED": 0.21757933779364058
} | C32H28ClN3O5 | ['[16*]c1cncc(C#N)c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]O[C@H]1CCc2c([16*])cccc21', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N[5*]', '[4*][C@@H](CO)C(=O)O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]O[C@H]1CCc2c([16*])cccc21', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CO)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cncc(C#N)c1', ['8', '16'... |
COc1ccc(Cn2nnnc2SCC(=O)N2CCCCC2)cc1 | {
"ESOL (logS)": -7.127950800000001,
"LogP": 1.8345999999999998,
"Molecular Weight": 347.4440000000002,
"QED": 0.7425196097813785
} | C16H21N5O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1 | {
"ESOL (logS)": -8.014101000000002,
"LogP": 1.8419999999999994,
"Molecular Weight": 521.5550000000003,
"QED": 0.36915304986040776
} | C25H23N5O6S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[6*]C(=O)NNC([6*])=O', '[14*]c1nn(C)c(=O)c2ccccc12'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(=O)NNC([6*])=O', '[14*]c1nn(C)c(=O)c2ccccc12', ['6', '14']], ['[6*]C(=O)NNC([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
Cc1ccc(NC(=O)c2ccc(-n3ccnn3)cc2)cc1-n1cnnn1 | {
"ESOL (logS)": -5.4897384,
"LogP": 1.8037199999999998,
"Molecular Weight": 346.3540000000001,
"QED": 0.6042485043885916
} | C17H14N8O | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1cnnn1', '[16*]c1ccc(C)c([16*])c1', ['9', '16']]] |
COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCC(=O)NC1CCNCC1 | {
"ESOL (logS)": -10.518751400000003,
"LogP": 1.8238200000000002,
"Molecular Weight": 460.6040000000003,
"QED": 0.3147158188616192
} | C22H32N6O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]NC(=S)N[5*]', '[4*]CCC[8*]', '[9*]n1cncc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCNCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], [... |
COc1cc(COC(=O)N2CC=CC2C(=O)O)c([N+](=O)[O-])cc1OC | {
"ESOL (logS)": -6.9276218,
"LogP": 1.5735999999999999,
"Molecular Weight": 352.2990000000001,
"QED": 0.4639773675800492
} | C15H16N2O8 | ['[3*]OC', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CC=CC1[13*]', '[6*]C(=O)O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC=CC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[6*]C(=O)O', '[5*]N1CC=CC1[13*]', ['6', '13']... |
O=C(Nc1ccc2c(c1)NC(=O)N(CCO)C2)N[C@H]1CC[C@@H](c2cccc(F)c2)C1 | {
"ESOL (logS)": -7.917962000000001,
"LogP": 3.623300000000002,
"Molecular Weight": 412.46500000000015,
"QED": 0.6042358663935159
} | C22H25FN4O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1Cc2ccc([16*])cc2NC1=O', '[8*]CCO', '[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])C1', '[16*]c1cccc(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1Cc2ccc([16*])cc2NC1=O', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])C1', ['5', '15']], ['[8*]CCO', '[10*]N1Cc2ccc([16*])cc2NC1=O', ['8', '10']], ['[15*][C@@H]1CC[C@H]([15*])C1', '[16*]c1cccc(F)c1', ... |
CNS(=O)(=O)c1ccc(NCc2cncs2)cc1 | {
"ESOL (logS)": -5.8828226,
"LogP": 1.6633,
"Molecular Weight": 283.378,
"QED": 0.875269317998075
} | C11H13N3O2S2 | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cncs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cncs1', ['8', '14']]] |
Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C(=O)C2C)cc1 | {
"ESOL (logS)": -6.948510400000002,
"LogP": 3.4076600000000026,
"Molecular Weight": 365.4330000000001,
"QED": 0.8443888857578117
} | C21H23N3O3 | ['[16*]c1ccc(C)cc1', '[10*]N1C(=O)C(C)N([10*])C1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)C(C)N([10*])C1=O', ['8', '10']], ['[10*]N1C(=O)C(C)N([10*])C1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
C#CCNC(=O)c1ccc(COc2ccccc2)cc1 | {
"ESOL (logS)": -6.6429524,
"LogP": 2.6286000000000014,
"Molecular Weight": 265.31199999999995,
"QED": 0.8439437079704882
} | C17H15NO2 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(CO)N1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1 | {
"ESOL (logS)": -4.365315000000001,
"LogP": 0.9181999999999992,
"Molecular Weight": 342.3950000000002,
"QED": 0.8398497922638323
} | C19H22N2O4 | ['[1*]C(=O)CO', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cc(=O)oc2cc3c(cc12)CCC3'] | [['[1*]C(=O)CO', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(=O)oc2cc3c(cc12)CCC3', ['8', '16']]] |
CC1(C)CCC(CNC(=O)CCOCC(F)(F)F)CC1 | {
"ESOL (logS)": -7.984579000000001,
"LogP": 3.288000000000002,
"Molecular Weight": 295.345,
"QED": 0.7636475366712345
} | C14H24F3NO2 | ['[15*]C1CCC(C)(C)CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCC(C)(C)CC1', ['8', '15']]] |
COc1cccc(CNC(=O)c2noc3c2CCc2sccc2-3)c1 | {
"ESOL (logS)": -6.681893800000001,
"LogP": 3.4403000000000015,
"Molecular Weight": 340.404,
"QED": 0.7900643358910794
} | C18H16N2O3S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc2c1CCc1sccc1-2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc2c1CCc1sccc1-2', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(NCCc1ccccc1Cl)c1ccc(F)nc1 | {
"ESOL (logS)": -6.1233848,
"LogP": 2.8466000000000005,
"Molecular Weight": 278.714,
"QED": 0.8740331156927256
} | C14H12ClFN2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1Cl', '[16*]c1ccc(F)nc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)nc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccccc2)n1 | {
"ESOL (logS)": -10.979136200000001,
"LogP": 3.562900000000001,
"Molecular Weight": 445.56600000000014,
"QED": 0.43653230094691353
} | C21H23N3O4S2 | ['[8*]CC', '[14*]c1csc([14*])n1', '[4*][C@H]([8*])C[8*]', '[16*]c1ccc([16*])cc1', '[5*]NS(=O)(=O)O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NS(=O)(=O)O', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*][C@H]([8*])C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*][C@H]([8*])C[8*]', '[16*]c1ccc([16*])cc1', ['8', ... |
CCNC(=O)CNC(=O)c1ccc(Cl)cc1O | {
"ESOL (logS)": -4.569716799999999,
"LogP": 0.9114999999999995,
"Molecular Weight": 256.68899999999996,
"QED": 0.749347437887148
} | C11H13ClN2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1O', ['6', '16']]] |
O=C(Nc1cccc(Cl)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 | {
"ESOL (logS)": -5.808601200000004,
"LogP": 4.028600000000003,
"Molecular Weight": 367.83600000000024,
"QED": 0.7433461450455529
} | C20H18ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1', '[16*]c1ccc2c(=O)n3c(nc2c1)CCCCC3'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(=O)n3c(nc2c1)CCCCC3', ['6', '16']]] |
O=C(NCCCOCC1CCOCC1)c1cscn1 | {
"ESOL (logS)": -7.462068199999999,
"LogP": 1.7062,
"Molecular Weight": 284.381,
"QED": 0.7743239136326009
} | C13H20N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCOCC1', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']]] |
CC(C)C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 | {
"ESOL (logS)": -10.601394000000003,
"LogP": 2.7631000000000014,
"Molecular Weight": 476.5550000000003,
"QED": 0.4202014946382613
} | C22H28N4O6S | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC[C@@H]1C/C=C\Cc2ccccc2[C@@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O | {
"ESOL (logS)": -8.058471800000001,
"LogP": 3.098700000000002,
"Molecular Weight": 358.43400000000014,
"QED": 0.624199289964132
} | C21H26O5 | ['[8*]CC', '[15*][C@@H]1C/C=C\\Cc2ccccc2[C@@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O'] | [['[8*]CC', '[15*][C@@H]1C/C=C\\Cc2ccccc2[C@@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O', ['8', '15']]] |
O=C([O-])c1ccc(Cl)c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])c1 | {
"ESOL (logS)": -4.3824482,
"LogP": -0.0257000000000005,
"Molecular Weight": 321.71600000000007,
"QED": 0.7833669394588642
} | C15H12ClNO5-2 | ['[6*]C(=O)[O-]', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CC=CC[C@@H]1[15*]', '[6*]C(=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@@H]1CC=CC[C@@H]1[15*]', ['6', '15']], ['[6*]C(=O)[O-]', '[15*][C@@H]1CC=CC[C@@H]1[15*]', ['6', '15']], ['[6*]C(=O)[O-]', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']]] |
COCCCNC(=O)C1CN(C(=O)c2ccc(F)c(F)c2)C1 | {
"ESOL (logS)": -6.7017442,
"LogP": 1.1895000000000004,
"Molecular Weight": 312.31600000000003,
"QED": 0.8028621272879796
} | C15H18F2N2O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O | {
"ESOL (logS)": -45.599325799999995,
"LogP": -4.408800000000003,
"Molecular Weight": 1644.9790000000003,
"QED": 0.021623672572053464
} | C71H121N17O23S2 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[4*]', ... | [['[1*]C(=O)[C@@H]([4*])CCC(=O)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(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]... |
NS(=O)(=O)NCCNC(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -4.3535416,
"LogP": -0.6513999999999993,
"Molecular Weight": 261.27799999999996,
"QED": 0.6136619306401282
} | C9H12FN3O3S | ['[5*]NS(N)(=O)=O', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]NS(N)(=O)=O', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
CCOC(=O)N1CCC2(CC1)C[C@@H](NC(=O)c1cccc3cn[nH]c13)c1ccccc1O2 | {
"ESOL (logS)": -6.690663200000002,
"LogP": 3.8076000000000025,
"Molecular Weight": 434.4960000000001,
"QED": 0.6535298068145624
} | C24H26N4O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[C@@H]1CC2(CCN([5*])CC2)Oc2ccccc21', '[1*]C([6*])=O', '[16*]c1cccc2cn[nH]c12'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[C@@H]1CC2(CCN([5*])CC2)Oc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[C@@H]1CC2(CCN([5*])CC2)Oc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc2cn[nH]c12', ['6', '16']]] |
N#Cc1ccc(COC(=O)CCC(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -7.891281800000001,
"LogP": 3.2645800000000023,
"Molecular Weight": 293.32199999999995,
"QED": 0.605302829416296
} | C18H15NO3 | ['[16*]c1ccc(C#N)cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
COc1cc(OC)c2c(-c3cccc(-c4cccc(N)c4)c3)cc(=O)oc2c1 | {
"ESOL (logS)": -7.696761600000004,
"LogP": 4.726400000000004,
"Molecular Weight": 373.40800000000013,
"QED": 0.4135402455974694
} | C23H19NO4 | ['[3*]OC', '[16*]c1cc([16*])c2c([16*])cc(=O)oc2c1', '[3*]OC', '[16*]c1cccc([16*])c1', '[16*]c1cccc(N)c1'] | [['[3*]OC', '[16*]c1cc([16*])c2c([16*])cc(=O)oc2c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2c([16*])cc(=O)oc2c1', ['3', '16']], ['[16*]c1cc([16*])c2c([16*])cc(=O)oc2c1', '[16*]c1cccc([16*])c1', ['16', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cccc(N)c1', ['16', '16']]] |
C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CCCCC1 | {
"ESOL (logS)": -8.250135200000006,
"LogP": 6.223900000000007,
"Molecular Weight": 408.56100000000026,
"QED": 0.6542010711384049
} | C26H33FN2O | ['[14*]c1ncn2c1C=C1CCC[C@H]([15*])[C@@]1(C)C2', '[16*]c1ccc(F)cc1', '[8*]C([8*])(C)O', '[15*]C1CCCCC1'] | [['[8*]C([8*])(C)O', '[14*]c1ncn2c1C=C1CCC[C@H]([15*])[C@@]1(C)C2', ['8', '15']], ['[8*]C([8*])(C)O', '[15*]C1CCCCC1', ['8', '15']], ['[14*]c1ncn2c1C=C1CCC[C@H]([15*])[C@@]1(C)C2', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COCCN(Cc1ccccn1)C(=O)C1CC1c1ccc(F)cc1F | {
"ESOL (logS)": -8.946792400000001,
"LogP": 3.1385000000000023,
"Molecular Weight": 346.377,
"QED": 0.7734821388207971
} | C19H20F2N2O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[15*]C1CC1[15*]', '[16*]c1ccc(F)cc1F', [... |
Cc1cccc(NC(=O)N2CCCC2c2nc(C3CC3)no2)c1 | {
"ESOL (logS)": -5.950097200000001,
"LogP": 3.6244200000000024,
"Molecular Weight": 312.373,
"QED": 0.9392202420305517
} | C17H20N4O2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CCn1cc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c(C)n1 | {
"ESOL (logS)": -9.836214400000003,
"LogP": 4.249420000000003,
"Molecular Weight": 419.5290000000002,
"QED": 0.6198492010094986
} | C24H29N5O2 | ['[8*]CC', '[9*]n1cc([16*])c(C)n1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]CC', '[9*]n1cc(... |
Cc1cc(Br)cc(C)c1NC(=O)NC(C)C(C)CO | {
"ESOL (logS)": -6.530009800000001,
"LogP": 3.2043400000000015,
"Molecular Weight": 329.2380000000001,
"QED": 0.7943063016784299
} | C14H21BrN2O2 | ['[16*]c1c(C)cc(Br)cc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C(C)CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(Br)cc1C', ['5', '16']]] |
OC(CNCCCCc1ccccc1)c1ccc(Br)cc1 | {
"ESOL (logS)": -10.235210800000003,
"LogP": 4.095000000000003,
"Molecular Weight": 348.28400000000005,
"QED": 0.7043981688857646
} | C18H22BrNO | ['[4*]CC([8*])O', '[5*]N[5*]', '[4*]CCCC[8*]', '[16*]c1ccccc1', '[16*]c1ccc(Br)cc1'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc(Br)cc1', ['8', '16']], ['[4*]CCCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C1=C(c2cccnc2)CC2CCCC1N2 | {
"ESOL (logS)": -3.122789,
"LogP": 2.3794000000000004,
"Molecular Weight": 200.285,
"QED": 0.752530023627483
} | C13H16N2 | ['C1=C(c2cccnc2)CC2CCCC1N2'] | [] |
COC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -7.008361800000001,
"LogP": 1.2372999999999996,
"Molecular Weight": 399.49400000000026,
"QED": 0.5476151791161364
} | C16H21N3O5S2 | ['[3*]OC', '[1*]C(=O)CCC([1*])=O', '[5*]NC(=S)N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1'] | [['[1*]C(=O)CCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]NC(=S)N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
COCCCNC(=O)c1ccc2nc(N3CCOCC3)sc2c1 | {
"ESOL (logS)": -7.0941558,
"LogP": 1.8991999999999998,
"Molecular Weight": 335.4290000000001,
"QED": 0.8170599483253238
} | C16H21N3O3S | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2s1', ['6', '16']]] |
Cc1cc(C)c2oc(=O)cc(CNC(=O)c3ccccc3)c2c1 | {
"ESOL (logS)": -5.805663000000001,
"LogP": 3.3398400000000015,
"Molecular Weight": 307.34900000000005,
"QED": 0.7549781208085495
} | C19H17NO3 | ['[16*]c1cc(=O)oc2c(C)cc(C)cc12', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc(=O)oc2c(C)cc(C)cc12', ['8', '16']]] |
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=COCCC2)nc1F | {
"ESOL (logS)": -6.260658800000003,
"LogP": 4.267300000000003,
"Molecular Weight": 448.42900000000026,
"QED": 0.5890918618830572
} | C24H18F2N4O3 | ['[16*]c1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(C3=COCCC3)nc(F)c1O2', '[16*]c1cccnc1F'] | [['[16*]c1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(C3=COCCC3)nc(F)c1O2', '[16*]c1cccnc1F', ['16', '16']]] |
CC12CCC3C(CCC4=CC(O)CCC43C=O)C1(O)CCC2c1ccc(=O)oc1 | {
"ESOL (logS)": -5.433523800000003,
"LogP": 3.341000000000002,
"Molecular Weight": 398.4990000000002,
"QED": 0.5892669569045662
} | C24H30O5 | ['[15*]C1CCC2(O)C3CCC4=CC(O)CCC4(C=O)C3CCC12C', '[16*]c1ccc(=O)oc1'] | [['[15*]C1CCC2(O)C3CCC4=CC(O)CCC4(C=O)C3CCC12C', '[16*]c1ccc(=O)oc1', ['15', '16']]] |
CCCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 | {
"ESOL (logS)": -6.5639806000000025,
"LogP": 3.2806000000000015,
"Molecular Weight": 316.32300000000015,
"QED": 0.9266779984996208
} | C15H19F3N2O2 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCOCC1'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCc1cc(O)n2nc(C3CCCN3C(=O)c3ccncc3)cc2n1 | {
"ESOL (logS)": -5.1826226,
"LogP": 2.3696,
"Molecular Weight": 337.383,
"QED": 0.7931035091511296
} | C18H19N5O2 | ['[8*]CC', '[14*]c1cc(O)n2nc([14*])cc2n1', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[8*]CC', '[14*]c1cc(O)n2nc([14*])cc2n1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cc(O)n2nc([14*])cc2n1', ['13', '14']]] |
Cc1cc(C)cc(N(C)C(=O)C(Cc2ccccc2)n2cnnn2)c1 | {
"ESOL (logS)": -7.013694400000001,
"LogP": 2.736740000000001,
"Molecular Weight": 335.411,
"QED": 0.7190566640019882
} | C19H21N5O | ['[16*]c1cc(C)cc(C)c1', '[5*]N([5*])C', '[1*]C(=O)C([8*])C[8*]', '[16*]c1ccccc1', '[9*]n1cnnn1'] | [['[1*]C(=O)C([8*])C[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C(=O)C([8*])C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[1*]C(=O)C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(OC)cc(OCCNC(=O)N2CCc3cc(C)ccc32)c1 | {
"ESOL (logS)": -8.152708,
"LogP": 3.1633200000000015,
"Molecular Weight": 356.422,
"QED": 0.807934257101514
} | C20H24N2O4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2cc(C)ccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2cc(C)ccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CC... |
CC(NC(=O)c1ccoc1)C(=O)NCC(=O)NC1CC1 | {
"ESOL (logS)": -5.4190362,
"LogP": -0.2072999999999996,
"Molecular Weight": 279.29600000000005,
"QED": 0.6705931168296954
} | C13H17N3O4 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
CCC(C)C(=O)NCC(=O)N1CCC(CC(N)=O)CC1 | {
"ESOL (logS)": -5.8724074,
"LogP": 0.26270000000000115,
"Molecular Weight": 283.372,
"QED": 0.7321828803860971
} | C14H25N3O3 | ['[1*]C(=O)C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[8*]CC(N)=O'] | [['[1*]C(=O)C(C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
N#CCCN(CCC#N)C(=O)COc1ccccc1 | {
"ESOL (logS)": -7.4356734,
"LogP": 1.72136,
"Molecular Weight": 257.293,
"QED": 0.744775998093911
} | C14H15N3O2 | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[4*]CCC#N', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']]] |
COc1cccc(-c2n[nH]c3c2CN(C(=O)C2CCC2)CC3)c1 | {
"ESOL (logS)": -5.471750000000002,
"LogP": 2.770100000000001,
"Molecular Weight": 311.3850000000001,
"QED": 0.9479976845447513
} | C18H21N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCc2[nH]nc([14*])c2C1', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCc2[nH]nc([14*])c2C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[5*]N1CCc2[nH]nc([14*])c2C1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccccc3OC)sc21 | {
"ESOL (logS)": -5.350946,
"LogP": 1.5930000000000002,
"Molecular Weight": 345.38000000000005,
"QED": 0.6984016336847386
} | C16H15N3O4S | ['[8*]CC', '[9*]n1c(=O)[nH]c(=O)c2c(N)c([14*])sc21', '[6*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C([6*])=O', '[9*]n1c(=O)[nH]c(=O)c2c(N)c([14*])sc21', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]CC', '[9*]n1c(=O)[nH]c(=O)c2c(N)c([14*])sc21', ['8', '9']]] |
O=S(=O)(Cc1ccon1)c1ccc(C(F)(F)F)cn1 | {
"ESOL (logS)": -4.8411246,
"LogP": 2.0623,
"Molecular Weight": 292.238,
"QED": 0.8654246165984353
} | C10H7F3N2O3S | ['[8*]CS(=O)(=O)c1ccc([16*])cn1', '[14*]c1ccon1', '[8*]C(F)(F)F'] | [['[8*]CS(=O)(=O)c1ccc([16*])cn1', '[14*]c1ccon1', ['8', '14']], ['[8*]C(F)(F)F', '[8*]CS(=O)(=O)c1ccc([16*])cn1', ['8', '16']]] |
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -17.685815800000004,
"LogP": 6.167400000000006,
"Molecular Weight": 697.7990000000002,
"QED": 0.11691518899426201
} | C37H46F3N5O5 | ['[10*]N1C[C@@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', '[8*][C@H](C)CO', '[5*]N[5*]', '[1*]C(=O)CCCCCC([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1N', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CCCCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[10*]N1C[C@@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']... |
O=C(COc1ccccc1[N+](=O)[O-])OC1CCS(=O)(=O)C1 | {
"ESOL (logS)": -5.4763356000000005,
"LogP": 0.7038999999999997,
"Molecular Weight": 315.303,
"QED": 0.4462968882212694
} | C12H13NO7S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[N+](=O)[O-]', '[3*]O[3*]', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCS(=O)(=O)C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[N+](=O)[O-]', ['3', '16']]] |
O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NC1CCS(=O)(=O)C1 | {
"ESOL (logS)": -6.1719870000000014,
"LogP": 1.8445,
"Molecular Weight": 430.9600000000002,
"QED": 0.5793473346798982
} | C16H15ClN2O4S3 | ['[1*]C(=O)C[8*]', '[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccccc1Cl', '[5*]N[5*]', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccccc1Cl', ['7', '7']], ['[1*]C(=O)C[8*]', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']]] |
O=C(CN1CCN(C(=O)c2ccco2)CC1)c1cccs1 | {
"ESOL (logS)": -5.6056342,
"LogP": 1.9818,
"Molecular Weight": 304.371,
"QED": 0.8106065252489166
} | C15H16N2O3S | ['[4*]CC([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC([6*])=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
O=C(NCc1nnc2ccccn12)NC1CCCCCC1 | {
"ESOL (logS)": -4.863994400000001,
"LogP": 2.2513000000000005,
"Molecular Weight": 287.36700000000013,
"QED": 0.8505367298113504
} | C15H21N5O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
Cc1nc2cccc(-c3cc4c([nH]3)[C@@H](CO)NC4=O)c2nc1NC1(C)CC1 | {
"ESOL (logS)": -6.1441578,
"LogP": 2.6745200000000002,
"Molecular Weight": 363.42100000000016,
"QED": 0.570645068283267
} | C20H21N5O2 | ['[14*]c1nc2c([16*])cccc2nc1C', '[14*]c1cc2c([nH]1)[C@@H](CO)NC2=O', '[5*]N[5*]', '[15*]C1(C)CC1'] | [['[15*]C1(C)CC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cccc2nc1C', ['5', '14']], ['[14*]c1cc2c([nH]1)[C@@H](CO)NC2=O', '[14*]c1nc2c([16*])cccc2nc1C', ['14', '16']]] |
COc1cc(NC(=O)CCCN[C@H]2CC[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 | {
"ESOL (logS)": -19.099997000000002,
"LogP": 5.940700000000007,
"Molecular Weight": 795.38,
"QED": 0.04666073752193663
} | C39H43ClN4O8S2 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[3*]O[3*]', '[1*]C(=O)C([8*])([8*])O', '[14*]c1cccs1', '[14*]c1cccs1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1ccc(O)c2[nH]c(=O)ccc12'] | [['[1*]C(=O)C([8*])([8*])O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['3', '15']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]... |
CCOC(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21 | {
"ESOL (logS)": -5.240765200000001,
"LogP": 3.8043000000000022,
"Molecular Weight": 277.75100000000003,
"QED": 0.8484629801485777
} | C15H16ClNO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21'] | [['[1*]C(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']]] |
COc1ccc(COc2ccn(CC(=O)c3ccc(CN4CCCC4)cc3C)c(=O)c2)nc1 | {
"ESOL (logS)": -11.092069600000004,
"LogP": 3.6180200000000022,
"Molecular Weight": 447.5350000000003,
"QED": 0.4667121918751013
} | C26H29N3O4 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[3*]O[3*]', '[9*]n1ccc([16*])cc1=O', '[6*]C(=O)C[8*]', '[16*]c1ccc([16*])c(C)c1', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '16']], ['[3*]O[3*]', '[9*]n1ccc([16*])cc1=O', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[6*]C(=O)C[8*]', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1ccc([16*])cc1=O', ['8', '9']], ['[4*]C[8*]', '[14... |
C#CCn1c(CNC(=O)C2CCCCC2)nc2ccccc21 | {
"ESOL (logS)": -6.172973200000001,
"LogP": 2.8660000000000014,
"Molecular Weight": 295.38599999999997,
"QED": 0.8816855171530129
} | C18H21N3O | ['[8*]CC#C', '[9*]n1c([14*])nc2ccccc21', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[8*]CC#C', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1 | {
"ESOL (logS)": -11.002696600000004,
"LogP": 5.456840000000004,
"Molecular Weight": 495.6270000000002,
"QED": 0.35578349606531495
} | C30H33N5O2 | ['[9*]n1cnc(C)c1', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[5*]N1CCC[C@H](N)C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC[C@H](N)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C... |
CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccccc1 | {
"ESOL (logS)": -7.948096600000001,
"LogP": 4.0523000000000025,
"Molecular Weight": 341.79800000000006,
"QED": 0.7020144739730998
} | C18H16ClN3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.