smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C(C)C)[C@@H](C)OCc1ccccc1 | {
"ESOL (logS)": -18.270648600000005,
"LogP": 2.8224000000000045,
"Molecular Weight": 675.8930000000003,
"QED": 0.16006302325247743
} | C34H53N5O7S | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[4*][C@@H](C[8*])[C@@H](O)CS(=O)(=O)C(C)C', '[15*]C1CCCCC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])[C@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])[C@H]([4*])C', '[5*]N[5*]'... |
NC(=S)c1cccc(-c2cn(CC(CO)(C(F)F)C(F)F)c3cc(C(O)C(F)F)ccc23)c1 | {
"ESOL (logS)": -12.071344800000002,
"LogP": 4.749900000000005,
"Molecular Weight": 490.46900000000005,
"QED": 0.2991773257314975
} | C22H20F6N2O2S | ['[16*]c1cccc(C(N)=S)c1', '[9*]n1cc([16*])c2ccc([16*])cc21', '[8*]CC(CO)(C(F)F)C(F)F', '[8*]C(O)C(F)F'] | [['[8*]CC(CO)(C(F)F)C(F)F', '[9*]n1cc([16*])c2ccc([16*])cc21', ['8', '9']], ['[8*]C(O)C(F)F', '[9*]n1cc([16*])c2ccc([16*])cc21', ['8', '16']], ['[16*]c1cccc(C(N)=S)c1', '[9*]n1cc([16*])c2ccc([16*])cc21', ['16', '16']]] |
Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(OC4CCCC4)nc23)ccc1C(=O)NC1CC1 | {
"ESOL (logS)": -10.757416200000003,
"LogP": 4.1518200000000025,
"Molecular Weight": 490.60800000000035,
"QED": 0.4889191591391722
} | C27H34N6O3 | ['[16*]c1ccc([16*])c(C)c1', '[14*]c1nc([14*])n2ncc([16*])c2n1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOCC1', '[3*]O[3*]', '[15*]C1CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc([14*])n2ncc([16*])c2n1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])n2ncc([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[1... |
Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc4ccccc4c3)[nH]c2n1 | {
"ESOL (logS)": -8.740709200000001,
"LogP": 5.790200000000003,
"Molecular Weight": 444.3360000000001,
"QED": 0.3279001186637957
} | C23H18BrN5 | ['[14*]c1cc2c([14*])nc(N)nc2[nH]1', '[5*]N[5*]', '[16*]c1cccc(Br)c1', '[8*]C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[5*]N[5*]', '[14*]c1cc2c([14*])nc(N)nc2[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[8*]C[8*]', '[14*]c1cc2c([14*])nc(N)nc2[nH]1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
O=C(Nc1ccc(F)cc1)NC(Cc1ccccc1)C(=O)NC1CC1 | {
"ESOL (logS)": -7.8539662,
"LogP": 2.8371000000000004,
"Molecular Weight": 341.38600000000014,
"QED": 0.7560551649352272
} | C19H20FN3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1ccc... |
CCOc1ccc(C(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc1 | {
"ESOL (logS)": -12.537763400000003,
"LogP": 6.867200000000005,
"Molecular Weight": 427.3270000000001,
"QED": 0.2908253488461058
} | C24H20Cl2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[4*]C[8*]', '[16*]c... |
Cn1ncc2c(N3CCCCC3)nc(NCCCO)nc21 | {
"ESOL (logS)": -5.4694772,
"LogP": 1.1479,
"Molecular Weight": 290.371,
"QED": 0.8042146920083322
} | C14H22N6O | ['[14*]c1nc([14*])c2cnn(C)c2n1', '[5*]N1CCCCC1', '[5*]N[5*]', '[4*]CCCO'] | [['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[14*]c1nc([14*])c2cnn(C)c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cnn(C)c2n1', ['5', '14']]] |
CC(C(=O)NCCc1c[nH]c2ccccc12)n1ccnc1 | {
"ESOL (logS)": -6.3996604,
"LogP": 2.2843,
"Molecular Weight": 282.34700000000004,
"QED": 0.7538657202364661
} | C16H18N4O | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', '[9*]n1ccnc1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1ccnc1', ['8', '9']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
O=C(Nc1ccccc1Cl)C1CC(=O)N(C2CCCC2)C1 | {
"ESOL (logS)": -5.697964600000001,
"LogP": 3.069600000000001,
"Molecular Weight": 306.7930000000001,
"QED": 0.9327419689165584
} | C16H19ClN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[10*]N1CC([15*])CC1=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[15*]C1CCCC1', ['10', '15']]] |
CCCN(CCC)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccccc1 | {
"ESOL (logS)": -12.113486000000004,
"LogP": 6.489300000000006,
"Molecular Weight": 418.58500000000004,
"QED": 0.4394306931147986
} | C26H34N4O | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[14*]c1nc2cc([16*])c([16*])cc2[nH]1', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2cc([16*])c([16*])cc2[nH]1', ['5', '16']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])c([16*])cc2[nH]1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]... |
C/C(N)=C(/C#N)C(=O)COC(=O)CSc1ccc2ccccc2c1 | {
"ESOL (logS)": -7.692807200000001,
"LogP": 2.800480000000001,
"Molecular Weight": 340.40400000000005,
"QED": 0.3760659323855256
} | C18H16N2O3S | ['[7*]=C(C)N', '[4*]CC(=O)C(=[7*])C#N', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(=O)C(=[7*])C#N', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[7*]=C(C)N', '[4*]CC(=O)C(=[7*])C#N', ['7', '7']], ['[11*]S[11*]', '[16*]c1ccc2ccccc2c1', ['11', '16']]] |
Cc1cc2cc(NC(=O)c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)ccc2[nH]1 | {
"ESOL (logS)": -8.759448200000001,
"LogP": 5.934720000000003,
"Molecular Weight": 411.38300000000004,
"QED": 0.43708924415669437
} | C22H16F3N3O2 | ['[16*]c1ccc2[nH]c(C)cc2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(C)cc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
O[C@H]1C=NC2(CC2)[C@H]1O | {
"ESOL (logS)": 0.12683740000000027,
"LogP": -0.6748000000000001,
"Molecular Weight": 127.14299999999999,
"QED": 0.4529359583041169
} | C6H9NO2 | ['O[C@H]1C=NC2(CC2)[C@H]1O'] | [] |
CC(C)CNS(=O)(=O)Cc1c(F)cccc1Cl | {
"ESOL (logS)": -6.685871800000001,
"LogP": 2.554500000000001,
"Molecular Weight": 279.76399999999995,
"QED": 0.9003153343440445
} | C11H15ClFNO2S | ['[4*]CC(C)C', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1c(F)cccc1Cl'] | [['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
N#Cc1ccccc1CN1CCC2(CCCN(CC3CC3)C2=O)C1 | {
"ESOL (logS)": -6.360479400000001,
"LogP": 2.7827800000000016,
"Molecular Weight": 323.44000000000005,
"QED": 0.8558429086524034
} | C20H25N3O | ['[16*]c1ccccc1C#N', '[4*]C[8*]', '[5*]N1CCC2(CCCN([10*])C2=O)C1', '[8*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['8', '10']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
CCn1cc(-c2nnc(SCc3cn4ccccc4n3)o2)cn1 | {
"ESOL (logS)": -6.858177000000001,
"LogP": 2.8930000000000007,
"Molecular Weight": 326.38500000000005,
"QED": 0.5250348743490384
} | C15H14N6OS | ['[8*]CC', '[9*]n1cc([16*])cn1', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cn2ccccc2n1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1cn2ccccc2n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[9*]n1cc([16*])cn1', ['14', '16']]] |
O=C(CSc1nncc2ccccc12)Nc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.388390200000002,
"LogP": 3.0893000000000015,
"Molecular Weight": 339.37600000000015,
"QED": 0.7365064209690421
} | C17H13N3O3S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncc2ccccc12', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[11*]S[11*]', '[14*]c1nncc2ccccc12', ['11', '14']]] |
Cc1cccc(C(C)C)c1NC(=O)CN(C)Cc1cccc(F)c1 | {
"ESOL (logS)": -8.844924800000001,
"LogP": 4.328020000000003,
"Molecular Weight": 328.431,
"QED": 0.8559128348287294
} | C20H25FN2O | ['[16*]c1cccc(C)c1[16*]', '[8*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]C(C)C', '[16*]c1cccc(C)c1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CN(C)CCOC(=O)c1c2c(n3cccc(F)c13)C(=O)c1ncccc1C2=O | {
"ESOL (logS)": -5.9417866,
"LogP": 1.9671999999999998,
"Molecular Weight": 381.3630000000001,
"QED": 0.502975403775697
} | C20H16FN3O4 | ['[5*]N(C)C', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c2c(n3cccc(F)c13)C(=O)c1ncccc1C2=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c2c(n3cccc(F)c13)C(=O)c1ncccc1C2=O', ['6', '16']]] |
O=C(c1cccs1)N1CCCC1 | {
"ESOL (logS)": -2.821795,
"LogP": 1.9841,
"Molecular Weight": 181.25999999999993,
"QED": 0.6484518280964494
} | C9H11NOS | ['[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
C=CCNC1C(=O)Nc2cc(Br)ccc21 | {
"ESOL (logS)": -4.849458199999999,
"LogP": 2.2179,
"Molecular Weight": 267.126,
"QED": 0.8243179712983347
} | C11H11BrN2O | ['[4*]CC=C', '[5*]NC1C(=O)Nc2cc(Br)ccc21'] | [['[4*]CC=C', '[5*]NC1C(=O)Nc2cc(Br)ccc21', ['4', '5']]] |
O=C(O)CNC(=O)C(=O)c1c[nH]c2ccc(Br)cc12 | {
"ESOL (logS)": -5.2474886,
"LogP": 1.3138999999999996,
"Molecular Weight": 325.118,
"QED": 0.5829236970621998
} | C12H9BrN2O4 | ['[4*]CC(=O)O', '[5*]N[5*]', '[1*]C(=O)C([6*])=O', '[16*]c1c[nH]c2ccc(Br)cc12'] | [['[1*]C(=O)C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([6*])=O', '[16*]c1c[nH]c2ccc(Br)cc12', ['6', '16']]] |
CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C(C)[C@H](c4ccccc4)C3=O)CC[C@H](OC)C34C2[C@H](OC)[C@](O)(C13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC | {
"ESOL (logS)": -13.247379800000004,
"LogP": 3.4288000000000025,
"Molecular Weight": 758.9090000000002,
"QED": 0.2719071946676091
} | C43H54N2O10 | ['[4*]CC', '[5*]N1C[C@]2([15*])CC[C@H]([15*])C34C2[C@H]([15*])[C@](O)(C13)[C@@]1(O)C[C@H]([15*])[C@H]2C[C@@H]4[C@@H]1[C@H]2[15*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[10*]N1C(=O)C(C)[C@H]([15*])C1=O', '[16*]c1ccccc1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[5*]N1C[C@]2([15*])CC[C@H]([15*])C34C2[C@H]([15*])[C@](O)(C13)[C@@]1(O)C[C@H]([15*])[C@H]2C[C@@H]4[C@@H]1[C@H]2[15*]', ['3', '15']], ['[3*]OC', '[5*]N1C[C@]2([15*])CC[C@H]([15*])C34C2[C@H]([15*])[C@](O)(C13)[C@@]1(O)C[C@H](... |
C/C(=N/N=C(\S)N1CCN(c2ccccn2)CC1)c1cccs1 | {
"ESOL (logS)": -5.680394400000001,
"LogP": 2.975100000000001,
"Molecular Weight": 345.49700000000007,
"QED": 0.4025104607294149
} | C16H19N5S2 | ['[5*]N1CCN(/C(S)=N/N=C(/C)c2cccs2)CC1', '[14*]c1ccccn1'] | [['[5*]N1CCN(/C(S)=N/N=C(/C)c2cccs2)CC1', '[14*]c1ccccn1', ['5', '14']]] |
Cc1csc(=O)n1CCC(=O)N=c1[nH]nc2ccccn12 | {
"ESOL (logS)": -3.927072,
"LogP": 0.7116199999999999,
"Molecular Weight": 303.347,
"QED": 0.7731413518278156
} | C13H13N5O2S | ['[9*]n1c(C)csc1=O', '[8*]CCC(=O)N=c1[nH]nc2ccccn12'] | [['[8*]CCC(=O)N=c1[nH]nc2ccccn12', '[9*]n1c(C)csc1=O', ['8', '9']]] |
CC1CC(N/C(=N\O)c2cccnc2Oc2c(F)cccc2F)CC(C)(C)C1 | {
"ESOL (logS)": -8.026714200000004,
"LogP": 5.092300000000004,
"Molecular Weight": 389.44600000000014,
"QED": 0.33071766340958825
} | C21H25F2N3O2 | ['[15*]C1CC(C)CC(C)(C)C1', '[5*]N/C(=N\\O)c1cccnc1[14*]', '[3*]O[3*]', '[16*]c1c(F)cccc1F'] | [['[3*]O[3*]', '[5*]N/C(=N\\O)c1cccnc1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1c(F)cccc1F', ['3', '16']], ['[5*]N/C(=N\\O)c1cccnc1[14*]', '[15*]C1CC(C)CC(C)(C)C1', ['5', '15']]] |
CS(=O)(=O)N1CCC(CNC(=O)c2scnc2C2CC2)C1 | {
"ESOL (logS)": -5.836605400000001,
"LogP": 1.0317999999999992,
"Molecular Weight": 329.4470000000002,
"QED": 0.8749613881190733
} | C13H19N3O3S2 | ['[12*]S(C)(=O)=O', '[5*]N1CCC([15*])C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)cc3)c3ccccc23)CC1 | {
"ESOL (logS)": -10.500549400000004,
"LogP": 4.469920000000004,
"Molecular Weight": 493.62900000000025,
"QED": 0.5076599895463563
} | C27H31N3O4S | ['[1*]C(=O)CCC', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c2ccccc12', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)CCC', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c2ccccc12', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c2ccccc12', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1',... |
Cc1ccc(C(=O)Nc2ccncc2)cc1NC(=O)c1ccco1 | {
"ESOL (logS)": -6.593483800000001,
"LogP": 3.4876200000000015,
"Molecular Weight": 321.33600000000007,
"QED": 0.7701729992983224
} | C18H15N3O3 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
COC(=O)c1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1 | {
"ESOL (logS)": -7.740818800000002,
"LogP": 3.453940000000002,
"Molecular Weight": 422.39300000000014,
"QED": 0.48983049869356815
} | C22H18N2O7 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1ccc(C)o1', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1ccc(C)o1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1cc(C)on1', ['10', '14']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc([16*])cc1', ['13', '... |
O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)NO)[C@@H]1Cc2ccccc2CN1 | {
"ESOL (logS)": -5.486264800000001,
"LogP": 0.6393999999999993,
"Molecular Weight": 355.3940000000001,
"QED": 0.3992944772942923
} | C19H21N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)NO', '[16*]c1ccc(O)cc1', '[13*][C@@H]1Cc2ccccc2CN1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)NO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1Cc2ccccc2CN1', ['6', '13']], ['[4*][C@@H](C[8*])C(=O)NO', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CCOc1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1 | {
"ESOL (logS)": -7.521585000000003,
"LogP": 4.303900000000003,
"Molecular Weight": 377.4400000000001,
"QED": 0.5871957155520499
} | C23H23NO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC1=C(C)C(=O)CCN12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC1=C(C)C(=O)CCN12', ['6', '16']]] |
CC(C)(CO)CC(=O)Oc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C | {
"ESOL (logS)": -15.769727199999995,
"LogP": 10.516699999999993,
"Molecular Weight": 631.0010000000001,
"QED": 0.1309099444267699
} | C37H58O4S2 | ['[1*]C(=O)CC(C)(C)CO', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C(C)(C)C', '[11*]S[11*]', '[4*]C([4*])(C)C', '[11*]S[11*]', '[16*]c1cc([16*])c(O)c([16*])c1', '[8*]C(C)(C)C', '[8*]C(C)(C)C', '[8*]C(C)(C)C'] | [['[1*]C(=O)CC(C)(C)CO', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C([4*])(C)C', '[11*]S[11*]', ['4', '11']], ['[4*]C([4*])(C)C', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(... |
O=C(N[C@@H](Cc1ccccc1)C1CC1)c1cn2cccnc2n1 | {
"ESOL (logS)": -6.672139800000001,
"LogP": 2.4804000000000004,
"Molecular Weight": 306.369,
"QED": 0.7875817193385842
} | C18H18N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C[8*]', '[16*]c1ccccc1', '[15*]C1CC1', '[14*]c1cn2cccnc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2cccnc2n1', ['6', '14']], ['[4*][C@H]([8*])C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*][C@H]([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc2c(=O)n(CC(=O)NCc3cccc(OC(F)F)c3)cnc12 | {
"ESOL (logS)": -7.8511394,
"LogP": 2.622720000000001,
"Molecular Weight": 373.35900000000004,
"QED": 0.7209654102938887
} | C19H17F2N3O3 | ['[9*]n1cnc2c(C)cccc2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(C)cccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc(OC)c(/C=C/C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)c1 | {
"ESOL (logS)": -9.913350800000003,
"LogP": 4.437600000000003,
"Molecular Weight": 423.4940000000001,
"QED": 0.5486519248370163
} | C22H21N3O4S | ['[3*]OC', '[7*]=Cc1cc([16*])ccc1[16*]', '[3*]OC', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1cc([16*])ccc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])ccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[7*]=Cc1cc([16*])... |
COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cc(Cl)ccc2OC)cc1 | {
"ESOL (logS)": -11.890389600000004,
"LogP": 4.598000000000003,
"Molecular Weight": 498.00800000000027,
"QED": 0.34023840119515486
} | C24H24ClN5O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nnc1[14*]', '[8*]C[8*]', '[14*]c1cccn1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[1... |
CC1=CCCC2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(O)ccc1O | {
"ESOL (logS)": -6.432340800000004,
"LogP": 5.439100000000007,
"Molecular Weight": 314.469,
"QED": 0.5635017239448266
} | C21H30O2 | ['[15*][C@@]1(C)C2CCC=C(C)[C@@]2(C)CC[C@@H]1C', '[8*]C[8*]', '[16*]c1cc(O)ccc1O'] | [['[8*]C[8*]', '[15*][C@@]1(C)C2CCC=C(C)[C@@]2(C)CC[C@@H]1C', ['8', '15']], ['[8*]C[8*]', '[16*]c1cc(O)ccc1O', ['8', '16']]] |
COc1ccccc1COC(=O)c1sc(-c2nc[nH]n2)nc1C | {
"ESOL (logS)": -6.699686400000001,
"LogP": 2.60222,
"Molecular Weight": 330.369,
"QED": 0.7232623884279284
} | C15H14N4O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[14*]c1nc[nH]n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1nc(C)c([14*])s1', '[14*]c1nc[nH]n1', ['14', '14']]] |
CSc1ccc(OCCN2CCNC(=O)C2C)cc1 | {
"ESOL (logS)": -5.9612245999999995,
"LogP": 1.6075999999999997,
"Molecular Weight": 280.393,
"QED": 0.8320943990356245
} | C14H20N2O2S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCNC(=O)C1C'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCNC(=O)C1C', ['4', '5']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Cn1c(CN2CCC(O)CC2)nnc1C1CCCN(C(=O)C2CNC2)C1 | {
"ESOL (logS)": -4.2625996000000015,
"LogP": -0.30279999999999796,
"Molecular Weight": 362.47800000000007,
"QED": 0.7646841294757362
} | C18H30N6O2 | ['[14*]c1nnc([14*])n1C', '[4*]C[8*]', '[5*]N1CCC(O)CC1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[15*]C1CNC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC(O)CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CNC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[14*]c1nnc([14*])n1C', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CCn1nc(-c2csc(NCCOC)n2)ccc1=O | {
"ESOL (logS)": -6.4005386,
"LogP": 1.4449999999999998,
"Molecular Weight": 280.353,
"QED": 0.8109761746233928
} | C12H16N4O2S | ['[8*]CC', '[9*]n1nc([14*])ccc1=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]CC', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[14*]c1csc([14*])n1', ['14', '14']]] |
COc1ccc(OC)c(-c2csc3nc(N)nn23)c1 | {
"ESOL (logS)": -4.541226199999999,
"LogP": 2.0572,
"Molecular Weight": 276.32099999999997,
"QED": 0.7921653988019984
} | C12H12N4O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[14*]c1csc2nc(N)nn12'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1csc2nc(N)nn12', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
COc1ccc(C(=O)/C=C/c2ccc(CN3CCOCC3)c(O)c2)cc1 | {
"ESOL (logS)": -8.046524600000001,
"LogP": 3.129100000000002,
"Molecular Weight": 353.4180000000001,
"QED": 0.6386374877399145
} | C21H23NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])c(O)c1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])c(O)c1', ['7', '7']], ['[4*]C[8*]', '[7*]=Cc1ccc([16*])c(O)c1', ['8', '16']]] |
CN(C)C(=O)Cc1csc(Cc2ccccc2)n1 | {
"ESOL (logS)": -5.7059424,
"LogP": 2.3646000000000003,
"Molecular Weight": 260.36199999999997,
"QED": 0.8452553523166461
} | C14H16N2OS | ['[5*]N(C)C', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1 | {
"ESOL (logS)": -3.0926040000000006,
"LogP": 1.5195199999999998,
"Molecular Weight": 325.37200000000007,
"QED": 0.7358650658917629
} | C17H19N5O2 | ['[16*]c1ccc(C)cc1', '[5*]N1CC(C)Cn2c1nc1c2c(=O)[nH]c(=O)n1C'] | [['[5*]N1CC(C)Cn2c1nc1c2c(=O)[nH]c(=O)n1C', '[16*]c1ccc(C)cc1', ['5', '16']]] |
Nc1sc2ccccc2c1Nc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -6.2065506,
"LogP": 5.245900000000002,
"Molecular Weight": 308.328,
"QED": 0.6786301198706932
} | C15H11F3N2S | ['[16*]c1c(N)sc2ccccc12', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[16*]c1c(N)sc2ccccc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC1=N/C(=C/c2ccccc2F)C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 | {
"ESOL (logS)": -6.8649406,
"LogP": 3.189,
"Molecular Weight": 395.463,
"QED": 0.36047885014571485
} | C20H18FN5OS | ['[7*]=C1N=C(C)N([10*])C1=O', '[7*]=Cc1ccccc1F', '[16*]c1ccc(/C(C)=N/NC(N)=S)cc1'] | [['[7*]=C1N=C(C)N([10*])C1=O', '[7*]=Cc1ccccc1F', ['7', '7']], ['[7*]=C1N=C(C)N([10*])C1=O', '[16*]c1ccc(/C(C)=N/NC(N)=S)cc1', ['10', '16']]] |
O=C(CCC1CCCO1)N1CCN(C(=O)c2ccc(O)cc2)CC1 | {
"ESOL (logS)": -5.561434,
"LogP": 1.6357999999999997,
"Molecular Weight": 332.4000000000001,
"QED": 0.9098190100423462
} | C18H24N2O4 | ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Cc1cc(C)c2[nH]ccc2c1CN1CCCC[C@H]1c1ccccc1 | {
"ESOL (logS)": -7.3749990000000025,
"LogP": 5.511940000000005,
"Molecular Weight": 318.46399999999994,
"QED": 0.6741900247132433
} | C22H26N2 | ['[16*]c1c(C)cc(C)c2[nH]ccc12', '[4*]C[8*]', '[5*]N1CCCC[C@H]1[13*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCCC[C@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)c2[nH]ccc12', ['8', '16']], ['[5*]N1CCCC[C@H]1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CN(C)CCC(=O)c1ccccc1 | {
"ESOL (logS)": -4.914161399999999,
"LogP": 1.821,
"Molecular Weight": 177.247,
"QED": 0.6537602036670153
} | C11H15NO | ['[5*]N(C)C', '[4*]CCC([6*])=O', '[16*]c1ccccc1'] | [['[4*]CCC([6*])=O', '[5*]N(C)C', ['4', '5']], ['[4*]CCC([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
O=C1CC(c2ccco2)Sc2nc3ccccc3n21 | {
"ESOL (logS)": -4.135098600000002,
"LogP": 3.5066000000000024,
"Molecular Weight": 270.313,
"QED": 0.6786309463938605
} | C14H10N2O2S | ['[13*]C1CC(=O)n2c(nc3ccccc32)S1', '[14*]c1ccco1'] | [['[13*]C1CC(=O)n2c(nc3ccccc32)S1', '[14*]c1ccco1', ['13', '14']]] |
O=C(Cn1cnc([N+](=O)[O-])c1)Nc1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -5.6558732,
"LogP": 2.2225,
"Molecular Weight": 298.661,
"QED": 0.6919499448641477
} | C11H8ClFN4O3 | ['[1*]C(=O)C[8*]', '[9*]n1cnc([N+](=O)[O-])c1', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc([N+](=O)[O-])c1', ['8', '9']]] |
NC(Cc1ccccc1)c1nnc2ccccc2n1 | {
"ESOL (logS)": -4.7102900000000005,
"LogP": 2.2673000000000005,
"Molecular Weight": 250.30499999999998,
"QED": 0.7740681251771819
} | C15H14N4 | ['[8*]CC([8*])N', '[16*]c1ccccc1', '[14*]c1nnc2ccccc2n1'] | [['[8*]CC([8*])N', '[14*]c1nnc2ccccc2n1', ['8', '14']], ['[8*]CC([8*])N', '[16*]c1ccccc1', ['8', '16']]] |
CSCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | {
"ESOL (logS)": -14.396128599999981,
"LogP": -5.825600000000032,
"Molecular Weight": 1336.4930000000002,
"QED": 0.06561525444751082
} | C55H77N13O20S3 | ['[11*]SC', '[4*]CC[8*]', '[13*][C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=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)N[C@@H]([13*])C(=O)N1', '[8*]CCC(N)=O', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*][C@@H](C)O', '[8*][C@@H](C)O', '[8*]C... | [['[4*]CC[8*]', '[11*]SC', ['4', '11']], ['[6*]C(=O)O', '[13*][C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=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)N[C@@H]([13*])C(=O)N1', ['6', '13']], ['[4*]CC[8*]', '[13*][C@@H]1CSSC[C@H](N)C(=O)N[... |
CC(C)OC(=O)CNC(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.394828200000001,
"LogP": 2.0214,
"Molecular Weight": 255.70100000000002,
"QED": 0.8378083831605931
} | C12H14ClNO3 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
COC(=O)C1CCCCN1C(=O)c1cc(CCc2ccccc2)no1 | {
"ESOL (logS)": -6.988174000000001,
"LogP": 2.6275000000000013,
"Molecular Weight": 342.395,
"QED": 0.781173025002076
} | C19H22N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]CC[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(NS(=O)(=O)c2cc3c(cc2F)NC(=O)CC3)cc1C | {
"ESOL (logS)": -5.8607390000000015,
"LogP": 3.1280400000000013,
"Molecular Weight": 348.39900000000017,
"QED": 0.8947432349793834
} | C17H17FN2O3S | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc2c(cc1F)NC(=O)CC2'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc2c(cc1F)NC(=O)CC2', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']]] |
N#Cc1cnc(NC(=O)Cc2ccccc2Cl)s1 | {
"ESOL (logS)": -5.2470726,
"LogP": 2.849380000000001,
"Molecular Weight": 277.736,
"QED": 0.9380170969741264
} | C12H8ClN3OS | ['[14*]c1ncc(C#N)s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C#N)s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1c(-n2cnc3ccsc3c2=O)c(=O)[nH]c2ccccc12 | {
"ESOL (logS)": -3.7381556000000007,
"LogP": 2.5971200000000003,
"Molecular Weight": 309.35,
"QED": 0.5874589993833701
} | C16H11N3O2S | ['[16*]c1c(C)c2ccccc2[nH]c1=O', '[9*]n1cnc2ccsc2c1=O'] | [['[9*]n1cnc2ccsc2c1=O', '[16*]c1c(C)c2ccccc2[nH]c1=O', ['9', '16']]] |
COc1ccc(CN2CCC(CCN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)cc1 | {
"ESOL (logS)": -9.455578800000001,
"LogP": 3.5017000000000023,
"Molecular Weight": 423.4690000000002,
"QED": 0.3844308469195739
} | C23H25N3O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[8*]CC[8*]', '[10*]N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]CC[8*]', '[10*]N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O', ['8', '10']], ['[8*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCCCc1ccccc1)Nc1ccc2c(c1)COC2 | {
"ESOL (logS)": -7.300287000000002,
"LogP": 3.4711000000000016,
"Molecular Weight": 296.3700000000001,
"QED": 0.830050194037197
} | C18H20N2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1 | {
"ESOL (logS)": -7.6518248,
"LogP": 2.8640000000000017,
"Molecular Weight": 295.404,
"QED": 0.8210471853471172
} | C15H21NO3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CCC1=CCCCC1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
CCOCc1ccccc1NC(=O)N(C)C(C)c1cccc(O)c1 | {
"ESOL (logS)": -8.6029224,
"LogP": 4.1536000000000035,
"Molecular Weight": 328.41200000000003,
"QED": 0.8370170846079958
} | C19H24N2O3 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C([8*])C', '[16*]c1cccc(O)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*... |
Cn1cc[n+](C)c1/C=C/c1cc(-c2ccccc2)cs1 | {
"ESOL (logS)": -6.034259800000001,
"LogP": 3.7485000000000026,
"Molecular Weight": 281.404,
"QED": 0.646582462082615
} | C17H17N2S+ | ['[7*]=Cc1n(C)cc[n+]1C', '[7*]=Cc1cc([16*])cs1', '[16*]c1ccccc1'] | [['[7*]=Cc1n(C)cc[n+]1C', '[7*]=Cc1cc([16*])cs1', ['7', '7']], ['[7*]=Cc1cc([16*])cs1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1nnc2n1CCC[C@H]2N[C@H](C)Cc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.436155600000002,
"LogP": 3.295620000000002,
"Molecular Weight": 304.82500000000005,
"QED": 0.9422405537678227
} | C16H21ClN4 | ['[5*]N[C@@H]1CCCn2c(C)nnc21', '[4*][C@H](C)C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*][C@H](C)C[8*]', '[5*]N[C@@H]1CCCn2c(C)nnc21', ['4', '5']], ['[4*][C@H](C)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCOc1ccc(F)c(C(=O)N(C)Cc2nccn2C(F)F)c1F | {
"ESOL (logS)": -8.1900342,
"LogP": 3.2273000000000014,
"Molecular Weight": 345.296,
"QED": 0.7554743642032704
} | C15H15F4N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1F', ['6', '16']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14... |
COC(=O)CSc1nc2sc3c(c2c2ncnn12)CC(C)CC3 | {
"ESOL (logS)": -5.411615600000001,
"LogP": 2.7289000000000003,
"Molecular Weight": 348.45300000000015,
"QED": 0.4117457849146754
} | C15H16N4O2S2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2sc3c(c2c2ncnn12)CC(C)CC3'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2sc3c(c2c2ncnn12)CC(C)CC3', ['11', '14']]] |
COc1ccc2nc(Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)sc2c1 | {
"ESOL (logS)": -10.087193200000002,
"LogP": 4.702700000000003,
"Molecular Weight": 456.53100000000023,
"QED": 0.3250000836878472
} | C24H20N6O2S | ['[3*]OC', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', '[6*]C(N)=O'] | [['[3*]OC', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1ncnc2c([16*])cccc12', ['6', '16']],... |
CN(CCc1ccccn1)C(=O)c1cccc(Br)c1 | {
"ESOL (logS)": -6.637096400000001,
"LogP": 3.158800000000002,
"Molecular Weight": 319.202,
"QED": 0.8671971616792296
} | C15H15BrN2O | ['[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1ccccn1', '[1*]C([6*])=O', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCC1CN(Cc2ccc(C#N)cc2)CCC(=O)N1Cc1ccccc1 | {
"ESOL (logS)": -7.7462338000000015,
"LogP": 3.571380000000002,
"Molecular Weight": 347.46200000000005,
"QED": 0.830587225746607
} | C22H25N3O | ['[8*]CC', '[5*]N1CCC(=O)N([10*])C([13*])C1', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCC(=O)N([10*])C([13*])C1', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCC(=O)N([10*])C([13*])C1', ['8', '10']], ['[8*]CC', '[5*]N1CCC(=O)N([10*])C([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCCCCCC1 | {
"ESOL (logS)": -6.561569200000004,
"LogP": 3.533400000000003,
"Molecular Weight": 398.9560000000004,
"QED": 0.7820152899864397
} | C19H27ClN2O3S | ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(Cl)cc1', '[5*]N1CCCCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCCC1', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Cn1c(N)c(NC(=O)C2Cc3ccccc3O2)c(=O)n(C)c1=O | {
"ESOL (logS)": -2.4404574000000006,
"LogP": -0.39159999999999995,
"Molecular Weight": 316.31700000000006,
"QED": 0.7841118292833196
} | C15H16N4O4 | ['[16*]c1c(N)n(C)c(=O)n(C)c1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1Cc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(N)n(C)c(=O)n(C)c1=O', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1Cc2ccccc2O1', ['6', '13']]] |
O=C(O)c1ccc(-n2c(/C=C/c3cccc4ccccc34)nc3ccccc3c2=O)cc1 | {
"ESOL (logS)": -8.471127400000004,
"LogP": 5.407500000000004,
"Molecular Weight": 418.45200000000017,
"QED": 0.4237183460444065
} | C27H18N2O3 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1cccc2ccccc12'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1cccc2ccccc12', ['7', '7']], ['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1ccsc1C(=O)Nc1cccn2c(C3CCC3)nnc12 | {
"ESOL (logS)": -5.880850200000001,
"LogP": 3.619020000000001,
"Molecular Weight": 312.39800000000014,
"QED": 0.8033063064480153
} | C16H16N4OS | ['[14*]c1sccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc2c([16*])cccn12', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc2c([16*])cccn12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']], ['[14*]c1nnc2c([16*])cccn12', '[15*]C1CCC1', ['14', '15']]] |
O=C(Nc1ccccc1OCC1CCCO1)C1CCC1 | {
"ESOL (logS)": -6.862447600000001,
"LogP": 2.9830000000000014,
"Molecular Weight": 275.34799999999996,
"QED": 0.8983238623724843
} | C16H21NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Cc1cc(C)c(OCC(=O)N2CCC(=O)CC2)cc1C | {
"ESOL (logS)": -4.943918399999999,
"LogP": 2.1821600000000005,
"Molecular Weight": 275.34799999999996,
"QED": 0.8491487319515402
} | C16H21NO3 | ['[16*]c1cc(C)c(C)cc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCC(=O)CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC(=O)CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c(C)cc1C', ['3', '16']]] |
O=C(COc1ccc2ccc(=O)oc2c1)Oc1ccccc1 | {
"ESOL (logS)": -6.056685600000001,
"LogP": 2.777400000000001,
"Molecular Weight": 296.27799999999996,
"QED": 0.4205829143110158
} | C17H12O5 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
COc1ccc2c(C(=O)CCN3CCC(Cc4ccc(F)cc4)CC3)c[nH]c2c1 | {
"ESOL (logS)": -10.252991000000002,
"LogP": 4.843100000000004,
"Molecular Weight": 394.49000000000007,
"QED": 0.5832381041383272
} | C24H27FN2O2 | ['[3*]OC', '[16*]c1ccc2c([16*])c[nH]c2c1', '[4*]CCC([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[16*]c1ccc2c([16*])c[nH]c2c1', ['3', '16']], ['[4*]CCC([6*])=O', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCC([6*])=O', '[16*]c1ccc2c([16*])c[nH]c2c1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
C=CCn1c(SC/C(O)=C(/C#N)C(C)=N)nnc1C1CCCCC1 | {
"ESOL (logS)": -9.074853900000004,
"LogP": 3.979250000000003,
"Molecular Weight": 345.47200000000026,
"QED": 0.2559571201177687
} | C17H23N5OS | ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]CC(=[7*])O', '[7*]=C(C#N)C(C)=N', '[15*]C1CCCCC1'] | [['[4*]CC(=[7*])O', '[11*]S[11*]', ['4', '11']], ['[4*]CC(=[7*])O', '[7*]=C(C#N)C(C)=N', ['7', '7']], ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CCCCC1', ['14', '15']]] |
Cc1ccc(Nc2nc3nonc3nc2N(C)C)cc1Cl | {
"ESOL (logS)": -5.1754528,
"LogP": 2.7842200000000012,
"Molecular Weight": 304.741,
"QED": 0.7965198137279774
} | C13H13ClN6O | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[14*]c1nc2nonc2nc1[14*]', '[5*]N(C)C'] | [['[5*]N[5*]', '[14*]c1nc2nonc2nc1[14*]', ['5', '14']], ['[5*]N(C)C', '[14*]c1nc2nonc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']]] |
Cn1c(SCC(=O)NC2CCCCCC2)nnc1-c1cccs1 | {
"ESOL (logS)": -7.440241600000001,
"LogP": 3.474700000000002,
"Molecular Weight": 350.513,
"QED": 0.6624332824301022
} | C16H22N4OS2 | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCCC1', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[14*]c1cccs1', ['14', '14']]] |
CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCP(=O)([O-])[O-].[Na+].[Na+] | {
"ESOL (logS)": -10.410523000000001,
"LogP": -4.382399999999997,
"Molecular Weight": 434.4250000000001,
"QED": 0.08869095505154785
} | C18H33N2Na2O5P | ['[5*]NC', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]CCCCC=[7*]', '[7*]=CCCCCCCCCCP(=O)([O-])[O-]', '[Na+]', '[Na+]'] | [['[1*]C(=O)C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC=[7*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC=[7*]', '[7*]=CCCCCCCCCCP(=O)([O-])[O-]', ['7', '7']]] |
CCN(CC1CCCN(S(C)(=O)=O)C1)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.954480200000001,
"LogP": 2.4627000000000008,
"Molecular Weight": 332.416,
"QED": 0.8315842815946474
} | C15H22F2N2O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O', '[16*]c1ccc(F)c(F)c1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
COc1c(O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4OC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c2c1O | {
"ESOL (logS)": -7.730448000000002,
"LogP": -0.813300000000001,
"Molecular Weight": 666.5850000000005,
"QED": 0.13659703406780616
} | C30H34O17 | ['[3*]OC', '[14*]c1oc2cc(O)c([16*])c(O)c2c(=O)c1[16*]', '[16*]c1ccc(O)cc1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[4*]C[8*]', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1[15*]', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1[15*]', ['3', '... |
CCCCN(CCCC)CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21 | {
"ESOL (logS)": -14.034944400000002,
"LogP": 2.8510000000000018,
"Molecular Weight": 522.7120000000003,
"QED": 0.4277723622605807
} | C26H42N4O5S | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)COc2ccc(S([12*])(=O)=O)cc21', '[5*]N1CCC(C)CC1'] | [['[1*]C(=O)CN1C(=O)COc2ccc(S([12*])(=O)=O)cc21', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC(C)CC1', '[1*]C(=O)CN1C(=O)COc2ccc(S([12*])(=O)=O)cc21'... |
CC1CN(CC2CNc3ccccc3O2)C(C)CO1 | {
"ESOL (logS)": -3.8568696,
"LogP": 1.9686999999999997,
"Molecular Weight": 262.353,
"QED": 0.8832784948852759
} | C15H22N2O2 | ['[5*]N1CC(C)OCC1C', '[4*]C[8*]', '[13*]C1CNc2ccccc2O1'] | [['[4*]C[8*]', '[5*]N1CC(C)OCC1C', ['4', '5']], ['[4*]C[8*]', '[13*]C1CNc2ccccc2O1', ['8', '13']]] |
CC/C=C(\CSC(=N)NC)C(=O)OC | {
"ESOL (logS)": -4.616494299999999,
"LogP": 1.38317,
"Molecular Weight": 216.30599999999998,
"QED": 0.32244455235414743
} | C9H16N2O2S | ['[7*]=CCC', '[1*]C(=O)C(=[7*])C[4*]', '[11*]SC(=N)NC', '[3*]OC'] | [['[1*]C(=O)C(=[7*])C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(=[7*])C[4*]', '[11*]SC(=N)NC', ['4', '11']], ['[7*]=CCC', '[1*]C(=O)C(=[7*])C[4*]', ['7', '7']]] |
CCCS(=O)(=O)N(C)c1cc(NC)ccc1F | {
"ESOL (logS)": -6.177412800000001,
"LogP": 2.0434,
"Molecular Weight": 260.334,
"QED": 0.8810958039938208
} | C11H17FN2O2S | ['[12*]S(=O)(=O)CCC', '[5*]N([5*])C', '[16*]c1ccc(F)c([16*])c1', '[5*]NC'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]NC', '[16*]c1ccc(F)c([16*])c1', ['5', '16']]] |
Brc1ccc2nc(CNc3ccccc3)[nH]c2c1 | {
"ESOL (logS)": -6.1501100000000015,
"LogP": 3.9375000000000018,
"Molecular Weight": 302.175,
"QED": 0.7691768028949605
} | C14H12BrN3 | ['[14*]c1nc2ccc(Br)cc2[nH]1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2ccc(Br)cc2[nH]1', ['8', '14']]] |
COc1ccccc1-c1nn(-c2nc(C)cs2)c2c1CNCC2 | {
"ESOL (logS)": -5.4857026000000015,
"LogP": 2.958520000000001,
"Molecular Weight": 326.4250000000001,
"QED": 0.803859613815201
} | C17H18N4OS | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1nc([14*])c2c1CCNC2', '[14*]c1nc(C)cs1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[9*]n1nc([14*])c2c1CCNC2', '[14*]c1nc(C)cs1', ['9', '14']], ['[9*]n1nc([14*])c2c1CCNC2', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CN(CCO)Cc1ccc2ccc3cccc4ccc1c2c34 | {
"ESOL (logS)": -6.921246600000002,
"LogP": 4.008100000000003,
"Molecular Weight": 289.37800000000004,
"QED": 0.5738251324079057
} | C20H19NO | ['[5*]N([5*])C', '[4*]CCO', '[4*]C[8*]', '[16*]c1ccc2ccc3cccc4ccc1c2c34'] | [['[4*]CCO', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2ccc3cccc4ccc1c2c34', ['8', '16']]] |
CC(C)CC(=O)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)cc1 | {
"ESOL (logS)": -8.278536400000002,
"LogP": 3.3659000000000026,
"Molecular Weight": 345.4870000000001,
"QED": 0.8599421714583981
} | C20H31N3O2 | ['[1*]C(=O)CC(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC(C)C'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC(CCc1ccccc1)N1CCOC(Cn2cncn2)C1 | {
"ESOL (logS)": -7.0726432,
"LogP": 2.0002,
"Molecular Weight": 300.406,
"QED": 0.8182336028760071
} | C17H24N4O | ['[4*]C(C)CC[8*]', '[16*]c1ccccc1', '[5*]N1CCOC([13*])C1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[4*]C(C)CC[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C(C)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=[N+]([O-])c1cccc([C@@H](O)CSc2nc(-c3cccs3)n[nH]2)c1 | {
"ESOL (logS)": -7.9044088,
"LogP": 3.267100000000001,
"Molecular Weight": 348.409,
"QED": 0.40230468601482305
} | C14H12N4O3S2 | ['[16*]c1cccc([N+](=O)[O-])c1', '[4*]C[C@@H]([8*])O', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[14*]c1cccs1'] | [['[4*]C[C@@H]([8*])O', '[11*]S[11*]', ['4', '11']], ['[4*]C[C@@H]([8*])O', '[16*]c1cccc([N+](=O)[O-])c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
COC1CCC(CC(=O)N2CC(C)Sc3ccccc32)CC1 | {
"ESOL (logS)": -6.431447000000002,
"LogP": 4.109100000000003,
"Molecular Weight": 319.4700000000001,
"QED": 0.8395094039649049
} | C18H25NO2S | ['[3*]OC', '[15*]C1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[5*]N1CC(C)Sc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N1CC(C)Sc2ccccc21', ['1', '5']], ['[3*]OC', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[1*]C(=O)C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
CCOC(=O)CNC(=O)NCc1cccn1Cc1ccccc1F | {
"ESOL (logS)": -7.974664599999999,
"LogP": 2.037799999999999,
"Molecular Weight": 333.363,
"QED": 0.7617756841134338
} | C17H20FN3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cccc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[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', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cccc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9... |
COc1cc(N2C(=O)C=CC2=O)c(OC)cc1Cl | {
"ESOL (logS)": -4.5810996,
"LogP": 1.7866,
"Molecular Weight": 267.668,
"QED": 0.7836740996130511
} | C12H10ClNO4 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[10*]N1C(=O)C=CC1=O', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[10*]N1C(=O)C=CC1=O', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['10', '16']]] |
CC1=CC[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 | {
"ESOL (logS)": -7.092284400000008,
"LogP": 5.2663200000000066,
"Molecular Weight": 491.69400000000036,
"QED": 0.43229933126177644
} | C27H41NO5S | ['[7*]=C(C)[C@@H]1CC=C(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1', '[7*]=Cc1csc(C)n1'] | [['[7*]=C(C)[C@@H]1CC=C(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1', '[7*]=Cc1csc(C)n1', ['7', '7']]] |
CC1=Nc2nnnn2C(c2ccc(Cl)cc2Cl)C1C(N)=O | {
"ESOL (logS)": -3.993369800000001,
"LogP": 1.7768,
"Molecular Weight": 325.1590000000001,
"QED": 0.9094244128013733
} | C12H10Cl2N6O | ['[15*]C1C(C)=Nc2nnnn2C1c1ccc(Cl)cc1Cl', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[15*]C1C(C)=Nc2nnnn2C1c1ccc(Cl)cc1Cl', ['6', '15']]] |
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