smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCN(CC1CC1)c1nc(C)c(Oc2cc(C)ccn2)nc1C | {
"ESOL (logS)": -9.369755600000001,
"LogP": 4.2155600000000035,
"Molecular Weight": 326.444,
"QED": 0.7624195455393621
} | C19H26N4O | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[14*]c1nc(C)c([14*])nc1C', '[3*]O[3*]', '[14*]c1cc(C)ccn1'] | [['[3*]O[3*]', '[14*]c1nc(C)c([14*])nc1C', ['3', '14']], ['[3*]O[3*]', '[14*]c1cc(C)ccn1', ['3', '14']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc(C)c([14*])nc1C', ['5', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(C)C[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1)C(N)=O | {
"ESOL (logS)": -15.4504032,
"LogP": 2.6628000000000007,
"Molecular Weight": 552.7160000000001,
"QED": 0.26902242420122896
} | C31H44N4O5 | ['[4*][C@@H](CC(C)C)C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*][C@@H](CC(C)C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1... |
Cn1c(Cn2nnc(-c3cccs3)n2)nc2cc(Cl)ccc21 | {
"ESOL (logS)": -5.5326848,
"LogP": 2.990000000000001,
"Molecular Weight": 330.80400000000003,
"QED": 0.5790957818885832
} | C14H11ClN6S | ['[14*]c1nc2cc(Cl)ccc2n1C', '[8*]C[8*]', '[9*]n1nnc([14*])n1', '[14*]c1cccs1'] | [['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc2cc(Cl)ccc2n1C', ['8', '14']], ['[9*]n1nnc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
CN1CCN(c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)CC1=O | {
"ESOL (logS)": -3.1895478000000006,
"LogP": 0.6367999999999996,
"Molecular Weight": 311.3490000000001,
"QED": 0.7506446054087794
} | C15H17N7O | ['[5*]N1CCN(C)C(=O)C1', '[14*]c1cc2c([14*])n[nH]c2cn1', '[16*]c1cnn(C)c1'] | [['[5*]N1CCN(C)C(=O)C1', '[14*]c1cc2c([14*])n[nH]c2cn1', ['5', '14']], ['[14*]c1cc2c([14*])n[nH]c2cn1', '[16*]c1cnn(C)c1', ['14', '16']]] |
COc1ccc(CC(=O)NC(C2CC2)C2CC2)cc1F | {
"ESOL (logS)": -7.490909800000001,
"LogP": 2.6816000000000013,
"Molecular Weight": 277.33899999999994,
"QED": 0.8678891754581592
} | C16H20FNO2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
CC[NH2+][C@H]1CC[C@@H](N(CC(F)(F)F)C(C)C)C1 | {
"ESOL (logS)": -6.0896634,
"LogP": 1.7634999999999996,
"Molecular Weight": 253.33199999999997,
"QED": 0.7912254550834061
} | C12H24F3N2+ | ['[4*]CC', '[5*][NH2+][5*]', '[15*][C@@H]1CC[C@H]([15*])C1', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[4*]C(C)C'] | [['[4*]CC', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@@H]1CC[C@H]([15*])C1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*][C@@H]1CC[C@H]([15*])C1', ['5', '15']]] |
CCOCc1nc(CSc2ccncc2)n(C2CCN(C)CC2)n1 | {
"ESOL (logS)": -8.456643600000001,
"LogP": 2.768600000000001,
"Molecular Weight": 347.4880000000002,
"QED": 0.7180217053634943
} | C17H25N5OS | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1nc([14*])nc1[14*]', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccncc1', '[15*]C1CCN(C)CC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[4*]C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[9*]n1nc([14*])nc1[14*]', '[15*]C1CCN(C)CC1', ['9', '15']], ['[11*]S[11*]', '[16*]c1ccn... |
COc1cccc(CNc2nc3ccccc3n3c(C)nnc23)c1 | {
"ESOL (logS)": -6.338252200000001,
"LogP": 3.206620000000001,
"Molecular Weight": 319.36800000000005,
"QED": 0.6255801080644829
} | C18H17N5O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc2ccccc2n2c(C)nnc12'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2n2c(C)nnc12', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCOc1ccc(-c2nnc(-c3cnc4onc(C)c4c3)o2)cc1OC | {
"ESOL (logS)": -7.499547600000003,
"LogP": 3.6555200000000028,
"Molecular Weight": 352.3500000000001,
"QED": 0.5367693437302689
} | C18H16N4O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nnc([14*])o1', '[16*]c1cnc2onc(C)c2c1', '[3*]OC'] | [['[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']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1cnc2onc(C)c2c1', ['14', '16']]] |
COc1ccccc1-c1noc(CNc2cccc(C(N)=O)c2C)n1 | {
"ESOL (logS)": -7.5915859999999995,
"LogP": 2.76462,
"Molecular Weight": 338.3670000000001,
"QED": 0.7161357265286753
} | C18H18N4O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1C', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CC(C(=O)N1CCC(N2CCNC2=O)CC1)n1cnc2ccccc21 | {
"ESOL (logS)": -4.863278,
"LogP": 1.6135000000000002,
"Molecular Weight": 341.415,
"QED": 0.92203136062647
} | C18H23N5O2 | ['[1*]C(=O)C([8*])C', '[5*]N1CCC([15*])CC1', '[10*]N1CCNC1=O', '[9*]n1cnc2ccccc21'] | [['[1*]C(=O)C([8*])C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1cnc2ccccc21', ['8', '9']], ['[10*]N1CCNC1=O', '[5*]N1CCC([15*])CC1', ['10', '15']]] |
COc1ccc(S(=O)(=O)N=c2cc(OC)cc[nH]2)cc1 | {
"ESOL (logS)": -5.1274033999999995,
"LogP": 1.3215,
"Molecular Weight": 294.332,
"QED": 0.9218828408507158
} | C13H14N2O4S | ['[3*]OC', '[16*]c1ccc(S(=O)(=O)N=c2cc([16*])cc[nH]2)cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(S(=O)(=O)N=c2cc([16*])cc[nH]2)cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(S(=O)(=O)N=c2cc([16*])cc[nH]2)cc1', ['3', '16']]] |
CCCCCCN(CCCCCC)CC(O)c1c(OC)ccc2ccccc12.Cl | {
"ESOL (logS)": -16.815434600000003,
"LogP": 6.766200000000009,
"Molecular Weight": 422.05300000000005,
"QED": 0.341533176569927
} | C25H40ClNO2 | ['[4*]CCCCCC', '[5*]N([5*])[5*]', '[4*]CCCCCC', '[4*]CC([8*])O', '[16*]c1ccc2ccccc2c1[16*]', '[3*]OC', 'Cl'] | [['[3*]OC', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[4*]CCCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc2ccccc2c1[16*]', ['8', '16']]] |
NC(=O)CCn1ccc(=O)c2cc(Cl)c(C(F)(F)F)cc21 | {
"ESOL (logS)": -5.377761400000001,
"LogP": 2.5491,
"Molecular Weight": 318.682,
"QED": 0.9448572647480226
} | C13H10ClF3N2O2 | ['[8*]CCC(N)=O', '[9*]n1ccc(=O)c2cc(Cl)c([16*])cc21', '[8*]C(F)(F)F'] | [['[8*]CCC(N)=O', '[9*]n1ccc(=O)c2cc(Cl)c([16*])cc21', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1ccc(=O)c2cc(Cl)c([16*])cc21', ['8', '16']]] |
CCNC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1OC | {
"ESOL (logS)": -7.611319,
"LogP": 1.5163999999999997,
"Molecular Weight": 338.38500000000005,
"QED": 0.7974842680291773
} | C15H18N2O5S | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['6', '... |
CC(C)NC(=O)c1ccccc1NC(=O)c1ccccc1Cl | {
"ESOL (logS)": -6.850300600000001,
"LogP": 3.730500000000002,
"Molecular Weight": 316.788,
"QED": 0.9026051717178918
} | C17H17ClN2O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
CC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C=O)C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -16.466627400000004,
"LogP": 8.096900000000007,
"Molecular Weight": 458.6420000000002,
"QED": 0.18055903579737692
} | C31H38O3 | ['[7*]=CCC1=C(C)C(=O)c2ccccc2C1=O', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=C(C)C=O'] | [['[7*]=CCC1=C(C)C(=O)c2ccccc2C1=O', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=C(C)C=O', ['7', '7']]] |
CCOC(=O)c1cc(CC)sc1NC=C1C(=O)NC(=S)NC1=O | {
"ESOL (logS)": -5.898992,
"LogP": 1.3138999999999996,
"Molecular Weight": 353.425,
"QED": 0.3196776190978291
} | C14H15N3O4S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c([14*])s1', '[8*]CC', '[5*]NC=C1C(=O)NC(=S)NC1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]NC=C1C(=O)NC(=S)NC1=O', '[14*]c1cc([16*])c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([14*])s1', ['6', '16']], ['[8*]CC', '[14*]c1cc([16*])c([14*])s1', ['8', '14']]] |
Cc1cc(-c2cc(C(=O)N3CCCN(C)c4nc5ccccc5nc43)c3c(C)noc3n2)c(C)s1 | {
"ESOL (logS)": -7.139496800000003,
"LogP": 5.306460000000005,
"Molecular Weight": 484.5850000000002,
"QED": 0.33559864811632584
} | C26H24N6O2S | ['[16*]c1cc(C)sc1C', '[14*]c1cc([16*])c2c(C)noc2n1', '[1*]C([6*])=O', '[5*]N1CCCN(C)c2nc3ccccc3nc21'] | [['[1*]C([6*])=O', '[5*]N1CCCN(C)c2nc3ccccc3nc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)noc2n1', ['6', '16']], ['[14*]c1cc([16*])c2c(C)noc2n1', '[16*]c1cc(C)sc1C', ['14', '16']]] |
Cc1nc2ccccc2c2c1Cn1c(C)nnc1S2 | {
"ESOL (logS)": -3.0360442,
"LogP": 2.9560400000000016,
"Molecular Weight": 268.3449999999999,
"QED": 0.49159329346811426
} | C14H12N4S | ['Cc1nc2ccccc2c2c1Cn1c(C)nnc1S2'] | [] |
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(C)o2)nc1C | {
"ESOL (logS)": -8.823674,
"LogP": 3.905540000000002,
"Molecular Weight": 442.4490000000002,
"QED": 0.45025974919605355
} | C21H18N2O7S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1ccco1', '[14*]c1ccc(C)o1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1ccco1', ['6', '14']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1nc(C)c([14*])s1', ['10', '14']], ['[6*]C(=O)C1=C(O)C(=O)N([1... |
CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CC(=O)OC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 | {
"ESOL (logS)": -13.025363000000006,
"LogP": 4.857300000000005,
"Molecular Weight": 654.7200000000003,
"QED": 0.21271063716674474
} | C36H38N4O8 | ['[1*]C(=O)C/N=C1/OC(=O)N2C(O[3*])=C(CC)C3=CC[C@H]4C(=O)N([10*])C(=O)[C@H]4[C@H]3[C@@]12[15*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC', '[3*]OC', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[1*]C(=O)C/N=C1/OC(=O)N2C(O[3*])=C(CC)C3=CC[C@H]4C(=O)N([10*])C(=O)[C@H]4[C@H]3[C@@]12[15*]', ['1', '3']], ['[1*]C(=O)C/N=C1/OC(=O)N2C(O[3*])=C(CC)C3=CC[C@H]4C(=O)N([10*])C(=O)[C@H]4[C@H]3[C@@]12[15*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[... |
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cccnc2)[C@H](C)[C@@H](O)[C@]1(C)O | {
"ESOL (logS)": -12.197283400000003,
"LogP": 3.634600000000004,
"Molecular Weight": 719.9170000000003,
"QED": 0.14692676328632498
} | C38H61N3O10 | ['[8*]CC', '[3*]O/N=C1\\[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H]([13*])[C@@](C)(O)[C@H](O)[C@H]1C', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[3*]OC', '[4*]CC=[7*]', '[7*]=Cc1cccnc1'] | [['[3*]OC', '[3*]O/N=C1\\[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H]([13*])[C@@](C)(O)[C@H](O)[C@H]1C', ['3', '4']], ['[3*]O/N=C1\\[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H]([13*])[C@@](C)(O)[C@H](O)[C@H]1C', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C... |
COC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C(=O)C=C3[C@@H]5C[C@@](C)(C(=O)N[C@H](CC(C)C)C(=O)OC)CC[C@]5(C)CC[C@]34C)C2(C)C)[C@H](O[C@@H]2O[C@H](C(=O)N[C@H](CC(C)C)C(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -22.17112360000001,
"LogP": 4.1035000000000155,
"Molecular Weight": 1204.503,
"QED": 0.05126201247122621
} | C63H101N3O19 | ['[3*]OC', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@]([15*])(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(C)C', '[3*]OC', '[3*]... | [['[1*]C(=O)[C@H]([4*])CC(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@H]... |
COc1cccc(NC(=O)N2CCC(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1 | {
"ESOL (logS)": -9.579361600000002,
"LogP": 4.642800000000005,
"Molecular Weight": 425.5480000000002,
"QED": 0.7332176658148688
} | C25H32FN3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])C1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']], ['[8*]C[8*]', '[5*]N1... |
Br.CN1CCC2(CC1)SC(c1ccc(Cl)cc1Cl)c1ccccc12 | {
"ESOL (logS)": -7.195460600000004,
"LogP": 6.328400000000005,
"Molecular Weight": 445.25300000000016,
"QED": 0.5050555602796136
} | C19H20BrCl2NS | ['Br', 'CN1CCC2(CC1)SC(c1ccc(Cl)cc1Cl)c1ccccc12'] | [] |
CC(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1 | {
"ESOL (logS)": -6.335576600000001,
"LogP": 2.8717000000000015,
"Molecular Weight": 310.3880000000001,
"QED": 0.929288297764276
} | C17H24F2N2O | ['[1*]C(C)=O', '[5*]N([5*])C', '[15*][C@H]1CC[C@H]([15*])CC1', '[8*]C[C@H]([8*])N', '[16*]c1cc(F)ccc1F'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[8*]C[C@H]([8*])N', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[8*]C[C@H]([8*])N', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
C[C@@H](O)CCC(=O)N(C)Cc1ccncc1 | {
"ESOL (logS)": -5.4108156,
"LogP": 1.201,
"Molecular Weight": 222.288,
"QED": 0.8141273543883641
} | C12H18N2O2 | ['[1*]C(=O)CC[C@@H](C)O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[C@@H](C)O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccco1 | {
"ESOL (logS)": -8.688323,
"LogP": 3.1637400000000016,
"Molecular Weight": 323.41400000000004,
"QED": 0.8495711204395082
} | C16H21NO4S | ['[4*]CCC', '[3*]O[3*]', '[12*]S(=O)(=O)c1cc(C)c(C)cc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1cc(C)c(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c(C)cc1[16*]', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(C)OC(=O)C(C(=O)c1ccco1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -10.471815600000003,
"LogP": 4.5804000000000045,
"Molecular Weight": 456.4780000000001,
"QED": 0.17683155821158375
} | C28H25O4P | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)C(C([6*])=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1', '[14*]c1ccco1'] | [['[1*]C(=O)C(C([6*])=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)C(C([6*])=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1', '[14*]c1ccco1', ['6', '14']]] |
O=C(CN1C(=O)COc2cc(Cl)ccc21)NCc1ccccc1 | {
"ESOL (logS)": -6.0873142,
"LogP": 2.3818,
"Molecular Weight": 330.771,
"QED": 0.9360535888014407
} | C17H15ClN2O3 | ['[1*]C(=O)CN1C(=O)COc2cc(Cl)ccc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CN1C(=O)COc2cc(Cl)ccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc2nc(N3CCN(c4cc(OC(C)C)ncn4)CC3)nc(N)c2cc1OC | {
"ESOL (logS)": -7.5358466,
"LogP": 2.132999999999999,
"Molecular Weight": 425.4930000000002,
"QED": 0.6301442200053894
} | C21H27N7O3 | ['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', '[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])ncn1', '[3*]O[3*]', '[4*]C(C)C', '[3*]OC'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['5', '14']], ['[5*]N1CCN([5*])CC1... |
CSc1ccsc1C(=O)Nc1ccc2c(c1)COC2 | {
"ESOL (logS)": -5.900736400000001,
"LogP": 3.752500000000002,
"Molecular Weight": 291.3970000000001,
"QED": 0.8752291991170933
} | C14H13NO2S2 | ['[11*]SC', '[14*]c1sccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[11*]SC', '[14*]c1sccc1[16*]', ['11', '16']]] |
CCOC(=O)CCc1ccc(NC(=O)c2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc1 | {
"ESOL (logS)": -12.414684200000007,
"LogP": 4.331800000000004,
"Molecular Weight": 479.62100000000044,
"QED": 0.4938093669242794
} | C28H37N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c(O)c([16*])c1', '[4*]C[8*]', '[5*]N1CCCC1', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(O)c([16*])c1', ['6'... |
COc1ccc2ccc3occ(CNC(=O)C(C)C)c3c2c1 | {
"ESOL (logS)": -6.815678800000002,
"LogP": 3.8668000000000022,
"Molecular Weight": 297.35400000000004,
"QED": 0.7950850280185963
} | C18H19NO3 | ['[3*]OC', '[16*]c1ccc2ccc3occ([16*])c3c2c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2ccc3occ([16*])c3c2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2ccc3occ([16*])c3c2c1', ['8', '16']]] |
Cc1nc2sccc2c(=O)n1NC(=O)Cc1ccccc1Cl | {
"ESOL (logS)": -5.4551106,
"LogP": 2.7326200000000007,
"Molecular Weight": 333.79999999999995,
"QED": 0.8012176989716571
} | C15H12ClN3O2S | ['[8*]CC(=O)Nn1c(C)nc2sccc2c1=O', '[16*]c1ccccc1Cl'] | [['[8*]CC(=O)Nn1c(C)nc2sccc2c1=O', '[16*]c1ccccc1Cl', ['8', '16']]] |
O=C(O)C1CCCN(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)C1 | {
"ESOL (logS)": -14.397665400000003,
"LogP": 6.932100000000006,
"Molecular Weight": 752.6520000000002,
"QED": 0.19788633715682172
} | C33H29F9N2O6S | ['[6*]C(=O)O', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1', '[16*]c1ccc([16*])cc1', '[4*]C([8*])(C(F)(F)F)C(F)(F)F', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])(C(F)(F)F)C(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[6*]C(=O)O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C([8*])(C(F)(F)F)C(F)(F)F', '... |
COc1ccc(/C=C/c2ccc3ccccc3c2)cc1OC | {
"ESOL (logS)": -7.635506400000003,
"LogP": 5.0274000000000045,
"Molecular Weight": 290.3620000000001,
"QED": 0.6275347754980717
} | C20H18O2 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=Cc1ccc2ccccc2c1', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=Cc1ccc2ccccc2c1', ['7', '7']]] |
CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@@H](C(N)=O)c1ccccc12 | {
"ESOL (logS)": -10.081589600000001,
"LogP": 2.7644,
"Molecular Weight": 490.64800000000037,
"QED": 0.5271669264180902
} | C29H38N4O3 | ['[1*]C(=O)C(C)(C)N', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC[8*]', '[16*]c1ccccc1', '[5*]N1CCC2(CC1)C[C@@H](C(N)=O)c1ccccc12'] | [['[1*]C(=O)C(C)(C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC[8*]', '[5*]N1CCC2(CC1)C[C@@H](C(N)=O)c1ccccc12', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1occc1CN1CCc2cc(F)ccc2C1 | {
"ESOL (logS)": -5.3307652,
"LogP": 2.763600000000001,
"Molecular Weight": 289.306,
"QED": 0.8148918610356272
} | C16H16FNO3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1occc1[16*]', '[4*]C[8*]', '[5*]N1CCc2cc(F)ccc2C1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CCc2cc(F)ccc2C1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1occc1[16*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1occc1[16*]', ['8', '16']]] |
O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1ccc(-c2ccccc2)cn1 | {
"ESOL (logS)": -9.434915000000004,
"LogP": 5.808600000000004,
"Molecular Weight": 424.4350000000001,
"QED": 0.3731991378801444
} | C25H17FN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[16*]c1ccnc2[nH]ccc12', '[14*]c1ccc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccnc2[nH]ccc12', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[14*]c1ccc([16*])cn1', '[16*]c1ccccc1', ['16', '16']]] |
CC(=O)c1sc(NC(=O)CCOc2ccccc2)nc1C | {
"ESOL (logS)": -7.6999838,
"LogP": 3.061720000000001,
"Molecular Weight": 304.37100000000004,
"QED": 0.8328003682177775
} | C15H16N2O3S | ['[6*]C(C)=O', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[6*]C(C)=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']]] |
O=C1CCC2(CCN(C(=O)c3cccc(F)c3)CC2)CN1CCO | {
"ESOL (logS)": -4.916788200000001,
"LogP": 1.6628,
"Molecular Weight": 334.3910000000002,
"QED": 0.9145021824065023
} | C18H23FN2O3 | ['[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', '[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[8*]CCO'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[8*]CCO', '[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', ['8', '10']]] |
CCCCc1nc(Sc2cccs2)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1 | {
"ESOL (logS)": -16.470727800000002,
"LogP": 6.249800000000006,
"Molecular Weight": 612.7990000000001,
"QED": 0.16269733496405808
} | C29H32N4O5S3 | ['[8*]CCCC', '[9*]n1c([14*])nc([14*])c1[14*]', '[11*]S[11*]', '[14*]c1cccs1', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[6*]C(=O)O', '[9*]n1c([14*])nc([14*])c1[14*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc([14*])c1[14*]', ['8', '9']], ['[8*]CCCC... |
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(Cl)nc2)cc1 | {
"ESOL (logS)": -9.685144200000003,
"LogP": 5.717700000000004,
"Molecular Weight": 463.38600000000014,
"QED": 0.3881055511285676
} | C22H20Cl2N2O3S | ['[8*]C(C)(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[6*]C([6*])=O', '[16*]c1ccc(Cl)nc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)nc1', ['6', '16']], ['[8*]C(C)(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5Cl)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCCC1 | {
"ESOL (logS)": -16.653375,
"LogP": 7.934800000000006,
"Molecular Weight": 699.1049999999994,
"QED": 0.10961153367252938
} | C34H31ClF4N6O4 | ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1Cl', '[8*]C(F)(F)F', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', ... |
N#Cc1cccnc1N1CCN(Cc2ccc(F)cc2F)CC1 | {
"ESOL (logS)": -5.353720200000001,
"LogP": 2.553680000000001,
"Molecular Weight": 314.33900000000006,
"QED": 0.8731315809437435
} | C17H16F2N4 | ['[14*]c1ncccc1C#N', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(F)cc1F'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
COc1cc(C(=O)NCC(=O)NN)cc(OC)c1OC | {
"ESOL (logS)": -5.084583800000001,
"LogP": -0.5678999999999987,
"Molecular Weight": 283.28400000000005,
"QED": 0.36611607021662035
} | C12H17N3O5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(=O)NN', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CC(=O)NN', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])... |
Cc1cc(Sc2nnc(-c3ccccc3)o2)n2nc(C)nc2n1 | {
"ESOL (logS)": -5.396762000000001,
"LogP": 2.9423400000000015,
"Molecular Weight": 324.3690000000001,
"QED": 0.5357589047611927
} | C15H12N6OS | ['[14*]c1cc(C)nc2nc(C)nn12', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[11*]S[11*]', '[14*]c1cc(C)nc2nc(C)nn12', ['11', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CN(CC1CCCCO1)c1nc(-c2cccnc2)nc2c1cnn2C | {
"ESOL (logS)": -5.9674510000000005,
"LogP": 2.4306,
"Molecular Weight": 338.41500000000013,
"QED": 0.7276372245563273
} | C18H22N6O | ['[5*]N([5*])C', '[4*]C[8*]', '[13*]C1CCCCO1', '[14*]c1nc([14*])c2cnn(C)c2n1', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc([14*])c2cnn(C)c2n1', ['5', '14']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']], ['[14*]c1nc([14*])c2cnn(C)c2n1', '[16*]c1cccnc1', ['14', '16']]] |
CCc1cccc(NC(=O)CS(=O)(=O)c2nccn2C)c1 | {
"ESOL (logS)": -5.928512,
"LogP": 1.3948999999999998,
"Molecular Weight": 307.375,
"QED": 0.9049487341052389
} | C14H17N3O3S | ['[8*]CC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1nccn1C'] | [['[1*]C(=O)CS(=O)(=O)c1nccn1C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(F)cc(F)c2)c1 | {
"ESOL (logS)": -6.2006382,
"LogP": 2.4674000000000005,
"Molecular Weight": 340.35100000000006,
"QED": 0.9297127173870098
} | C15H14F2N2O3S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(F)cc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
COc1ccc(F)c(NC(=O)c2ccc(-c3ccco3)nc2C)c1 | {
"ESOL (logS)": -7.044740000000002,
"LogP": 4.050020000000003,
"Molecular Weight": 326.32700000000006,
"QED": 0.7853740420880164
} | C18H15FN2O3 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '16']], ['[14*]c1ccc([16*])c(C)n1', '[14*]c1ccco1', ['14', '14']]] |
COc1cc(OC)c2c(c1)C(=O)N(CCO)C2=O | {
"ESOL (logS)": -4.145698599999999,
"LogP": 0.29209999999999986,
"Molecular Weight": 251.23799999999997,
"QED": 0.7783731313381957
} | C12H13NO5 | ['[3*]OC', '[10*]N1C(=O)c2cc([16*])cc([16*])c2C1=O', '[3*]OC', '[8*]CCO'] | [['[3*]OC', '[10*]N1C(=O)c2cc([16*])cc([16*])c2C1=O', ['3', '16']], ['[3*]OC', '[10*]N1C(=O)c2cc([16*])cc([16*])c2C1=O', ['3', '16']], ['[8*]CCO', '[10*]N1C(=O)c2cc([16*])cc([16*])c2C1=O', ['8', '10']]] |
O=C(O)C(N[C@H]1CC[C@H](c2c[nH]c3ccccc32)CC1)C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 | {
"ESOL (logS)": -11.274983000000002,
"LogP": 6.487800000000005,
"Molecular Weight": 543.4950000000002,
"QED": 0.2858781627188267
} | C28H32Cl2N4O3 | ['[4*]C([8*])C(=O)O', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[16*]c1c[nH]c2ccccc12', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[4*]C([8*])C(=O)O', '[5*]N1CCC([15*])CC1', ['8', '15']], [... |
Cc1cc(CNC(=O)C(N)C(C)(C)C)ccc1O | {
"ESOL (logS)": -4.280958999999999,
"LogP": 1.6902199999999994,
"Molecular Weight": 250.34199999999998,
"QED": 0.763831343030961
} | C14H22N2O2 | ['[16*]c1ccc(O)c(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C(N)C(C)(C)C'] | [['[1*]C(=O)C(N)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(O)c(C)c1', ['8', '16']]] |
C[C@@H](N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)c1cncc(F)c1 | {
"ESOL (logS)": -8.421746400000002,
"LogP": 3.4951000000000025,
"Molecular Weight": 355.45700000000005,
"QED": 0.8626245510478457
} | C21H26FN3O | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1CCCCC1', '[16*]c1cncc(F)c1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCCCC1', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[16*]c1cncc(F)c1', ['8', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O | {
"ESOL (logS)": -7.950599600000001,
"LogP": 0.12239999999999973,
"Molecular Weight": 532.4980000000003,
"QED": 0.19905001663370162
} | C26H28O12 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[15*][C@@H]1[C@H]([15*])[C@H](O)[C@@H](O)[C@H](O)[C@H]1O', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c([16*])c1', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1[C@H]([15*])[C@H](O)[C@@H](O)[C@H](O)[C@H]1O', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1[C@H]([15*])[C@H](O)[C@@H](O)[C@H](O)[C@H]1O', ['3', '15']], ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']]... |
CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)O | {
"ESOL (logS)": -6.033882399999999,
"LogP": 1.0932999999999997,
"Molecular Weight": 246.30699999999993,
"QED": 0.6088776081284035
} | C11H22N2O4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H](CCCCN)C(=O)O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*][C@@H](CCCCN)C(=O)O', '[5*]N[5*]', ['4', '5']]] |
O=C(NCC(=O)OCCc1cccs1)NC1CC1 | {
"ESOL (logS)": -6.363797599999999,
"LogP": 1.2953999999999994,
"Molecular Weight": 268.338,
"QED": 0.7640711551742224
} | C12H16N2O3S | ['[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCC(C)CC1 | {
"ESOL (logS)": -5.8419544000000005,
"LogP": 1.5882,
"Molecular Weight": 382.4820000000002,
"QED": 0.7904106724923637
} | C18H26N2O5S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCOCC1', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['6', '16']]] |
CC(=O)Nc1ccc(SCc2ccc(C#N)cc2F)cc1 | {
"ESOL (logS)": -6.885510000000002,
"LogP": 3.948080000000002,
"Molecular Weight": 300.358,
"QED": 0.8698710273540603
} | C16H13FN2OS | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1F', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
COC(=O)C(C)(C)NC(=O)C1CC(=O)N(c2ccccc2F)C1 | {
"ESOL (logS)": -5.2537152,
"LogP": 1.2463999999999997,
"Molecular Weight": 322.33600000000007,
"QED": 0.8465697060929895
} | C16H19FN2O4 | ['[3*]OC', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1F'] | [['[1*]C(=O)C([4*])(C)C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1F', ['10', '16']]] |
COc1cc(C)ccc1OC(=O)CSc1ccccc1 | {
"ESOL (logS)": -7.395713200000001,
"LogP": 3.7013200000000026,
"Molecular Weight": 288.368,
"QED": 0.47725070994334234
} | C16H16O3S | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CCN(CC(=O)NC(C)C)C(=O)C(C)Oc1cccc(C)c1 | {
"ESOL (logS)": -8.0010318,
"LogP": 2.13542,
"Molecular Weight": 306.406,
"QED": 0.8393733762338411
} | C17H26N2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4... |
NC(=O)COc1cccc(C(=O)NC2(c3cccc(Cl)c3)CC2)c1 | {
"ESOL (logS)": -7.7403636,
"LogP": 2.6232000000000006,
"Molecular Weight": 344.7980000000001,
"QED": 0.8447677843536983
} | C18H17ClN2O3 | ['[4*]CC(N)=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[15*]C1([15*])CC1', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12 | {
"ESOL (logS)": -5.7759522,
"LogP": 2.1070199999999994,
"Molecular Weight": 340.408,
"QED": 0.7890077505799103
} | C17H16N4O2S | ['[9*]n1nc(C)c2sc([14*])nc2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c2sc([14*])nc2c1=O', ['8', '9']], ['[9*]n1nc(C)c2sc([14*])nc2c1=O', '[16*]c1ccccc1', ['14', '16']]] |
C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](C)NC(=O)[C@H](CC=C)CC(=O)NCCO | {
"ESOL (logS)": -15.714206400000002,
"LogP": 2.6894000000000005,
"Molecular Weight": 462.56200000000024,
"QED": 0.25883154749169496
} | C25H35FN2O5 | ['[1*]C(=O)[C@@H](C[8*])CCC=C', '[16*]c1ccc(F)cc1', '[3*]O[3*]', '[4*]C[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C[C@@H](CC=C)C([1*])=O', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(=O)[C@@H](C[8*])CCC=C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[C@@H](CC=C)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@@H](CC=C)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])C', ['3', '4']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], [... |
CCOC(=O)Nc1sc(C)c(C)c1C(=O)OC(C)C | {
"ESOL (logS)": -6.377343200000001,
"LogP": 3.498540000000002,
"Molecular Weight": 285.365,
"QED": 0.8598757988785044
} | C13H19NO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['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'... |
COc1ccc(CNC(=O)CNC(=O)c2cccc3[nH]ccc23)cc1 | {
"ESOL (logS)": -7.3760508,
"LogP": 2.2226999999999997,
"Molecular Weight": 337.379,
"QED": 0.6448486576859424
} | C19H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2[nH]ccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2[nH]ccc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', [... |
CC(C)OCCCNC(=O)NCc1cccc(-n2ccnc2)c1 | {
"ESOL (logS)": -8.892269,
"LogP": 2.4866,
"Molecular Weight": 316.40500000000003,
"QED": 0.7352666886257225
} | C17H24N4O2 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[9*]n1ccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1ccnc1',... |
CC(C)NC(=O)COC(=O)COc1cccc2c1OC(C)(C)C2 | {
"ESOL (logS)": -7.0399335999999995,
"LogP": 1.846699999999999,
"Molecular Weight": 321.3730000000001,
"QED": 0.8094887557405942
} | C17H23NO5 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2c1OC(C)(C)C2'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2c1OC(C)(C)C2', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']]] |
C[C@H](C#N)C[NH+](C1CCCCC1)C1CCCCC1 | {
"ESOL (logS)": -5.9131358,
"LogP": 2.6963800000000004,
"Molecular Weight": 249.4219999999999,
"QED": 0.8150162414330934
} | C16H29N2+ | ['[4*]C[C@H](C)C#N', '[5*][NH+]([5*])[5*]', '[15*]C1CCCCC1', '[15*]C1CCCCC1'] | [['[4*]C[C@H](C)C#N', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[5*][NH+]([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[5*][NH+]([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
CC1c2ccsc2CCN1C(=O)NCC1CCOC1 | {
"ESOL (logS)": -4.314815600000001,
"LogP": 2.4133000000000004,
"Molecular Weight": 280.39300000000003,
"QED": 0.903642927023201
} | C14H20N2O2S | ['[5*]N1CCc2sccc2C1C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1'] | [['[1*]C([1*])=O', '[5*]N1CCc2sccc2C1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
Cc1ccc(-c2nc(CNC(=O)c3ccn(C)c(=O)c3)co2)cc1 | {
"ESOL (logS)": -5.8443760000000005,
"LogP": 2.27872,
"Molecular Weight": 323.35200000000003,
"QED": 0.7988864013728467
} | C18H17N3O3 | ['[16*]c1ccc(C)cc1', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc(=O)c2cc1Cl | {
"ESOL (logS)": -8.132232400000003,
"LogP": 3.597920000000001,
"Molecular Weight": 470.8940000000001,
"QED": 0.45513677324746155
} | C21H15ClN4O5S | ['[14*]c1cc(=O)c2cc(Cl)c(C)cc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2cc(Cl)c(C)cc2o1', ['6', '14']]] |
Cc1nn(Cc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2Cl)c(C)c1CC(=O)O | {
"ESOL (logS)": -9.401048000000001,
"LogP": 4.5623400000000025,
"Molecular Weight": 436.89900000000017,
"QED": 0.4120830650309524
} | C23H21ClN4O3 | ['[9*]n1nc(C)c([16*])c1C', '[8*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', '[8*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', ['8', '16']], ['[8*]CC(=O)O', '[9*]n1nc(C)c([16*])c1C', ['8', '16']... |
O=C1c2ccsc2-c2nc(-c3ccccc3)cc3ccnc1c23 | {
"ESOL (logS)": -5.143998800000002,
"LogP": 4.569700000000003,
"Molecular Weight": 314.3690000000001,
"QED": 0.4550134921908911
} | C19H10N2OS | ['[14*]c1cc2ccnc3c2c(n1)-c1sccc1C3=O', '[16*]c1ccccc1'] | [['[14*]c1cc2ccnc3c2c(n1)-c1sccc1C3=O', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccccc1CSc1nc(Cc2ccccc2)cc(=O)[nH]1 | {
"ESOL (logS)": -7.7707792000000016,
"LogP": 3.961420000000003,
"Molecular Weight": 322.43300000000005,
"QED": 0.5710782903094895
} | C19H18N2OS | ['[16*]c1ccccc1C', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1cc(=O)[nH]c([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1cc(=O)[nH]c([14*])n1', ['11', '14']]] |
CCOc1ccc(NC(=O)CCC(=O)OC)cc1 | {
"ESOL (logS)": -6.7534583999999995,
"LogP": 1.9769999999999999,
"Molecular Weight": 251.28199999999995,
"QED": 0.7850275688377779
} | C13H17NO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[3*]OC'] | [['[1*]C(=O)CCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
O=C(NO)c1cccc(F)c1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1 | {
"ESOL (logS)": -7.958238200000003,
"LogP": 3.1956000000000024,
"Molecular Weight": 462.42100000000016,
"QED": 0.4043391588332012
} | C19H18F4N2O5S | ['[6*]C(=O)NO', '[12*]S(=O)(=O)c1c([16*])cccc1F', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1c([16*])cccc1F', ['5', '12']], ['[6*]C(=O)NO', '[12*]S(=O)(=O)c1c([16*])cccc1F', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(CNc1ccc(F)cc1F)N1CCCCC1 | {
"ESOL (logS)": -4.943732,
"LogP": 2.3892000000000007,
"Molecular Weight": 254.27999999999992,
"QED": 0.8978807454949395
} | C13H16F2N2O | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1F', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']]] |
O=C(Nc1nc2ccc(F)cn2n1)c1cc(-c2ccccc2)on1 | {
"ESOL (logS)": -5.3510704,
"LogP": 2.7757000000000005,
"Molecular Weight": 323.28700000000003,
"QED": 0.6264101409677677
} | C16H10FN5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
CN(C)C(CNC(=O)c1cc(-c2ccncc2)c(-c2ccc(Cl)c(O)c2)o1)c1ccccc1 | {
"ESOL (logS)": -10.824272800000003,
"LogP": 5.400300000000005,
"Molecular Weight": 461.9490000000001,
"QED": 0.3849568940787326
} | C26H24ClN3O3 | ['[5*]N(C)C', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c([14*])o1', '[16*]c1ccncc1', '[16*]c1ccc(Cl)c(O)c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([14*])o1', ['6', '14']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cc([16*])c([14*])o1', '[16*]c1ccc(Cl)c(O)c1', ['14', '16']... |
CCn1cc(S(=O)(=O)N2CC(C)OC(C)C2)cn1 | {
"ESOL (logS)": -3.8663865999999993,
"LogP": 0.7008999999999999,
"Molecular Weight": 273.35799999999995,
"QED": 0.8129909829927074
} | C11H19N3O3S | ['[8*]CC', '[9*]n1cc(S([12*])(=O)=O)cn1', '[5*]N1CC(C)OC(C)C1'] | [['[5*]N1CC(C)OC(C)C1', '[9*]n1cc(S([12*])(=O)=O)cn1', ['5', '12']], ['[8*]CC', '[9*]n1cc(S([12*])(=O)=O)cn1', ['8', '9']]] |
CN(CCC#N)S(=O)(=O)NCc1ccccc1 | {
"ESOL (logS)": -6.132509799999999,
"LogP": 0.8664799999999995,
"Molecular Weight": 253.32700000000003,
"QED": 0.817073810952728
} | C11H15N3O2S | ['[5*]NS(=O)(=O)N([5*])C', '[4*]CCC#N', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CCC#N', '[5*]NS(=O)(=O)N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]NS(=O)(=O)N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCc1cccc(C)c1NC(=O)CCCN1C(=O)C(c2ccccc2)Oc2cccnc21 | {
"ESOL (logS)": -10.400976600000002,
"LogP": 4.838020000000004,
"Molecular Weight": 429.52000000000004,
"QED": 0.5834848071909178
} | C26H27N3O3 | ['[8*]CC', '[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)CCCN1C(=O)C([13*])Oc2cccnc21', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCN1C(=O)C([13*])Oc2cccnc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1cccc(C)c1[16*]', ['8', '16']], ['[1*]C(=O)CCCN1C(=O)C([13*])Oc2cccnc21', '[16*]c1ccccc1', ['13', '16']]] |
COC(=O)C1=C(Nc2ccc(Br)cc2)CC(c2ccc(OC)cc2)N(c2ccc(Br)cc2)C1c1ccc(OC)cc1 | {
"ESOL (logS)": -14.8344512,
"LogP": 8.460700000000003,
"Molecular Weight": 678.4210000000002,
"QED": 0.18894644168953598
} | C33H30Br2N2O4 | ['[3*]OC', '[1*]C(=O)C1=C(N[5*])CC([13*])N([5*])C1[13*]', '[16*]c1ccc(Br)cc1', '[16*]c1ccc([16*])cc1', '[3*]OC', '[16*]c1ccc(Br)cc1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C1=C(N[5*])CC([13*])N([5*])C1[13*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C1=C(N[5*])CC([13*])N([5*])C1[13*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[1*]C(=O)C1=C(N[5*])CC([13*])N([5*])C1[13*]', '[16*]c1ccc(Br)cc1'... |
CCCCn1cc(-c2ccnc(N)n2)c2cc(Br)ccc21.Cl | {
"ESOL (logS)": -7.775458000000001,
"LogP": 4.664900000000003,
"Molecular Weight": 381.705,
"QED": 0.7144881674899329
} | C16H18BrClN4 | ['[8*]CCCC', '[9*]n1cc([16*])c2cc(Br)ccc21', '[14*]c1ccnc(N)n1', 'Cl'] | [['[8*]CCCC', '[9*]n1cc([16*])c2cc(Br)ccc21', ['8', '9']], ['[14*]c1ccnc(N)n1', '[9*]n1cc([16*])c2cc(Br)ccc21', ['14', '16']]] |
CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O... | {
"ESOL (logS)": -62.167556400000024,
"LogP": -7.020559999999913,
"Molecular Weight": 2915.5659999999953,
"QED": 0.007289638602813399
} | C131H196N36O30S5 | ['[11*]SC', '[4*]CC[8*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)NCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)NCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]... | [['[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*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*... |
CCn1nc(C)c(CNC(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)c1C | {
"ESOL (logS)": -5.298713200000002,
"LogP": 0.38464000000000165,
"Molecular Weight": 308.4500000000001,
"QED": 0.7364941292627143
} | C16H30N5O+ | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])C1', '[5*][NH+](C)C'] | [['[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*][C@@H]1CC[C@H]([15*])C1', ['5', '15']], ['[5*][NH+](C)C', '[15*][C@@H]1CC[C@H]([15*])C1', ['5', '15']], ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[9... |
CCCc1nnc(NC(=O)NCCc2c[nH]c3cc(F)ccc23)s1 | {
"ESOL (logS)": -8.1613738,
"LogP": 3.475200000000001,
"Molecular Weight": 347.41900000000004,
"QED": 0.6383209590028364
} | C16H18FN5OS | ['[8*]CCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2cc(F)ccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CCC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1c[nH]c2cc(F)ccc12', ['8', '16']]] |
Cc1n[nH]c(-c2ccc(C(=O)N(C)c3ccc(F)cc3)cc2)n1 | {
"ESOL (logS)": -5.733425,
"LogP": 3.195820000000001,
"Molecular Weight": 310.332,
"QED": 0.8078438785833926
} | C17H15FN4O | ['[14*]c1nc(C)n[nH]1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc(C)n[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1cc(C(=O)N(C)c2ccc(F)cc2)sc1S(N)(=O)=O | {
"ESOL (logS)": -5.685685800000001,
"LogP": 1.8198,
"Molecular Weight": 344.3890000000001,
"QED": 0.915962588661363
} | C13H13FN2O4S2 | ['[3*]OC', '[14*]c1cc([16*])c(S(N)(=O)=O)s1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])c(S(N)(=O)=O)s1', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(S(N)(=O)=O)s1', ['6', '14']]] |
Cc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)n1 | {
"ESOL (logS)": -6.6740906,
"LogP": 2.5620200000000004,
"Molecular Weight": 298.39,
"QED": 0.8912225650752159
} | C17H22N4O | ['[14*]c1cccc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)C', '[16*]c1ccncc1'] | [['[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']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']]] |
CCCC(NC(=O)C(C)Sc1nc(N)cc(N)n1)c1ccccc1 | {
"ESOL (logS)": -8.3188224,
"LogP": 2.7792000000000003,
"Molecular Weight": 345.472,
"QED": 0.526022232845721
} | C17H23N5OS | ['[4*]C([8*])CCC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nc(N)cc(N)n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])CCC', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(N)cc(N)n1', ['11', '14']]] |
COc1cc2c(Nc3ccc(Br)c(Cl)c3Cl)ncnc2cc1OCC1CN(C)C(C)(C)CO1 | {
"ESOL (logS)": -10.942744600000005,
"LogP": 5.939300000000005,
"Molecular Weight": 556.2880000000002,
"QED": 0.37736411696015465
} | C23H25BrCl2N4O3 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(Br)c(Cl)c1Cl', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CN(C)C(C)(C)CO1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Br)c(Cl)c1Cl', ['5', '16']], ['[4*]C[8*]', '[13*]C1CN(C)C(C)(... |
Cc1cc(C(=O)Nc2c(C(=O)N(C)C)nn(C)c2C)n(C)n1 | {
"ESOL (logS)": -3.941455,
"LogP": 0.7245399999999995,
"Molecular Weight": 304.35400000000004,
"QED": 0.9053846947534734
} | C14H20N6O2 | ['[14*]c1cc(C)nn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nn(C)c(C)c1[16*]', '[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*]', '[14*]c1nn(C)c(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)nn1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nn(C)c(C)c1[16*]', ['6', '14']]] |
CCc1noc(CN(C)C(=O)Nc2ccc(-n3cccn3)c(F)c2)n1 | {
"ESOL (logS)": -6.864011000000001,
"LogP": 2.620700000000001,
"Molecular Weight": 344.35,
"QED": 0.7683991510848422
} | C16H17FN6O2 | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[9*]n1cccn1'] | [['[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*])c(F)c1', ['5', '16']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[9*]n1cccn1', '[16*]c1ccc([16... |
Cc1cc(Nc2cc(-c3ccc(F)c(N4Cc5cc(C(C)(C)C)sc5C4=O)c3)n[nH]c2=O)nn1C | {
"ESOL (logS)": -8.334975600000003,
"LogP": 4.880920000000003,
"Molecular Weight": 492.5800000000002,
"QED": 0.42332496420562815
} | C25H25FN6O2S | ['[14*]c1cc(C)n(C)n1', '[5*]N[5*]', '[14*]c1cc([16*])c(=O)[nH]n1', '[16*]c1ccc(F)c([16*])c1', '[10*]N1Cc2cc([14*])sc2C1=O', '[8*]C(C)(C)C'] | [['[5*]N[5*]', '[14*]c1cc(C)n(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])c(=O)[nH]n1', ['5', '16']], ['[8*]C(C)(C)C', '[10*]N1Cc2cc([14*])sc2C1=O', ['8', '14']], ['[10*]N1Cc2cc([14*])sc2C1=O', '[16*]c1ccc(F)c([16*])c1', ['10', '16']], ['[14*]c1cc([16*])c(=O)[nH]n1', '[16*]c1ccc(F)c([16*])c1', ['14', '16']]] |
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