smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(N/N=C/c1ccccc1O)c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -5.6413928,
"LogP": 3.174900000000001,
"Molecular Weight": 308.25899999999996,
"QED": 0.6755667966928268
} | C15H11F3N2O2 | ['[6*]C(=O)N/N=C/c1ccccc1O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[6*]C(=O)N/N=C/c1ccccc1O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1cccc(NC(=O)c2cc(F)cc3[nH]cnc23)c1 | {
"ESOL (logS)": -5.3653506,
"LogP": 2.9629000000000003,
"Molecular Weight": 285.278,
"QED": 0.7771133623374052
} | C15H12FN3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc2[nH]cnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc2[nH]cnc12', ['6', '16']]] |
CN(Cc1nnc2n1CCC2)C(=O)C1(c2ccc(F)cc2)CCC1 | {
"ESOL (logS)": -6.1115552000000015,
"LogP": 2.4437000000000006,
"Molecular Weight": 328.39100000000013,
"QED": 0.8661041028489808
} | C18H21FN4O | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nnc2n1CCC2', '[1*]C([6*])=O', '[15*]C1([15*])CCC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']], ['[15*]C1([15*])CCC1', '[16*]c1ccc(F)cc1', ['15', '16']]] |
CNC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1 | {
"ESOL (logS)": -12.844073000000003,
"LogP": 3.9921000000000024,
"Molecular Weight": 572.7500000000003,
"QED": 0.4494625775040908
} | C34H44N4O4 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5... |
Cc1ccc(O)c2[nH]c(-c3ccccc3)nc12 | {
"ESOL (logS)": -3.750100200000001,
"LogP": 3.243920000000001,
"Molecular Weight": 224.26300000000003,
"QED": 0.6662278507297481
} | C14H12N2O | ['[14*]c1nc2c(C)ccc(O)c2[nH]1', '[16*]c1ccccc1'] | [['[14*]c1nc2c(C)ccc(O)c2[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
CO/N=C(\C#N)C(=O)Nc1cc(C)on1 | {
"ESOL (logS)": -3.1706223999999996,
"LogP": 0.44749999999999973,
"Molecular Weight": 208.177,
"QED": 0.5735442652826527
} | C8H8N4O3 | ['[1*]C(=O)/C(C#N)=N/OC', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)/C(C#N)=N/OC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']]] |
O=C(NCCCn1cc(Br)cn1)c1noc2c1CCCC2 | {
"ESOL (logS)": -6.803439000000003,
"LogP": 2.3325000000000005,
"Molecular Weight": 353.22000000000025,
"QED": 0.8377714964223864
} | C14H17BrN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cc(Br)cn1', '[14*]c1noc2c1CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc2c1CCCC2', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1cc(Br)cn1', ['8', '9']]] |
Nc1nc(Cl)c2ncn(C[C@H]3CC[C@@H](CO)C3)c2n1 | {
"ESOL (logS)": -4.205246399999999,
"LogP": 1.4705,
"Molecular Weight": 281.74699999999996,
"QED": 0.8316969323666321
} | C12H16ClN5O | ['[9*]n1cnc2c(Cl)nc(N)nc21', '[8*]C[8*]', '[15*][C@@H]1CC[C@H]([15*])C1', '[8*]CO'] | [['[8*]C[8*]', '[9*]n1cnc2c(Cl)nc(N)nc21', ['8', '9']], ['[8*]C[8*]', '[15*][C@@H]1CC[C@H]([15*])C1', ['8', '15']], ['[8*]CO', '[15*][C@@H]1CC[C@H]([15*])C1', ['8', '15']]] |
Cc1ccc(OCC(=O)N2CCC(OCc3nc(C)no3)CC2)cc1 | {
"ESOL (logS)": -7.457489,
"LogP": 2.27304,
"Molecular Weight": 345.3990000000001,
"QED": 0.7991677074856225
} | C18H23N3O4 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc(C)no1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(C)cccc1C | {
"ESOL (logS)": -7.337029200000002,
"LogP": 3.1907400000000017,
"Molecular Weight": 373.36500000000007,
"QED": 0.6133861090299685
} | C18H19N3O6 | ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])c([16*])c1[16*]', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])c([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['... |
COC(CNC(=O)C(C)Oc1ccccc1)c1ccc(C)s1 | {
"ESOL (logS)": -8.766904800000002,
"LogP": 3.327720000000002,
"Molecular Weight": 319.42600000000004,
"QED": 0.8513650756037174
} | C17H21NO3S | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1', '[14*]c1ccc(C)s1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
CCN(CC)C(=O)CCC(=O)Oc1c(C)ccc(C)c1C | {
"ESOL (logS)": -7.883116000000001,
"LogP": 3.165860000000002,
"Molecular Weight": 291.391,
"QED": 0.5972062654020964
} | C17H25NO3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', '[16*]c1c(C)ccc(C)c1C'] | [['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1c(C)ccc(C)c1C', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']]] |
CCC(CC)C(=O)Nc1nc(-c2cccc(N)c2)cs1 | {
"ESOL (logS)": -7.311514800000001,
"LogP": 3.767000000000002,
"Molecular Weight": 289.404,
"QED": 0.8232948027573783
} | C15H19N3OS | ['[1*]C(=O)C(CC)CC', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1cccc(N)c1'] | [['[1*]C(=O)C(CC)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cccc(N)c1', ['14', '16']]] |
CCCCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F | {
"ESOL (logS)": -6.6919688,
"LogP": 1.3076000000000003,
"Molecular Weight": 309.38399999999996,
"QED": 0.6344082597077103
} | C11H16FNO4S2 | ['[4*]CCCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F', ['5', '12']]] |
N#Cc1c(-c2ccccc2O)cc(-c2c(O)ccc3c(-c4ccccc4)cc(=O)oc23)[nH]c1=O | {
"ESOL (logS)": -7.248354200000001,
"LogP": 4.765180000000002,
"Molecular Weight": 448.43400000000014,
"QED": 0.3414310578270356
} | C27H16N2O5 | ['[14*]c1cc([16*])c(C#N)c(=O)[nH]1', '[16*]c1ccccc1O', '[16*]c1cc(=O)oc2c([16*])c(O)ccc12', '[16*]c1ccccc1'] | [['[14*]c1cc([16*])c(C#N)c(=O)[nH]1', '[16*]c1cc(=O)oc2c([16*])c(O)ccc12', ['14', '16']], ['[14*]c1cc([16*])c(C#N)c(=O)[nH]1', '[16*]c1ccccc1O', ['16', '16']], ['[16*]c1cc(=O)oc2c([16*])c(O)ccc12', '[16*]c1ccccc1', ['16', '16']]] |
CC(=O)Oc1cccc(C(=O)NC2CCCCC2)c1 | {
"ESOL (logS)": -5.1010622,
"LogP": 2.674400000000001,
"Molecular Weight": 261.3209999999999,
"QED": 0.6719727278320311
} | C15H19NO3 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CC(C)NC(=O)c1ccc(NC(=O)NC(C)c2ccccn2)cc1 | {
"ESOL (logS)": -7.122255000000002,
"LogP": 3.102500000000002,
"Molecular Weight": 326.40000000000003,
"QED": 0.7892696102072274
} | C18H22N4O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16'... |
C#CCN(C)Cc1cc2cc(O)ccc2n1C.Cl | {
"ESOL (logS)": -4.9310282,
"LogP": 2.3707000000000007,
"Molecular Weight": 264.756,
"QED": 0.8625352308856528
} | C14H17ClN2O | ['[4*]CC#C', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc2cc(O)ccc2n1C', 'Cl'] | [['[4*]CC#C', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc2cc(O)ccc2n1C', ['8', '14']]] |
CCCCNc1nc(C(F)(F)F)nc2[nH]cnc12 | {
"ESOL (logS)": -5.6389879999999994,
"LogP": 2.5836999999999994,
"Molecular Weight": 259.235,
"QED": 0.828059202714226
} | C10H12F3N5 | ['[4*]CCCC', '[5*]N[5*]', '[14*]c1nc([14*])c2nc[nH]c2n1', '[8*]C(F)(F)F'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2nc[nH]c2n1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1nc([14*])c2nc[nH]c2n1', ['8', '14']]] |
Cc1nc2n(c(=O)c1C)C(CC(=O)Nc1cccc(Cl)c1)CS2 | {
"ESOL (logS)": -5.842184800000001,
"LogP": 3.189140000000001,
"Molecular Weight": 349.8430000000001,
"QED": 0.8642296123649794
} | C16H16ClN3O2S | ['[1*]C(=O)CC1CSc2nc(C)c(C)c(=O)n21', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)CC1CSc2nc(C)c(C)c(=O)n21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
C=CC[C@H](O)C12C3CC4C5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)C1CCN42 | {
"ESOL (logS)": -5.917977800000001,
"LogP": 1.8363999999999998,
"Molecular Weight": 401.45900000000023,
"QED": 0.5688894223100203
} | C22H27NO6 | ['[8*][C@@H](O)CC=C', '[7*]=C1O[C@@]23OC4CC(C2[C@H]1C)N1CCC3C41[15*]', '[7*]=C1OC(=O)C(C)=C1OC'] | [['[7*]=C1O[C@@]23OC4CC(C2[C@H]1C)N1CCC3C41[15*]', '[7*]=C1OC(=O)C(C)=C1OC', ['7', '7']], ['[8*][C@@H](O)CC=C', '[7*]=C1O[C@@]23OC4CC(C2[C@H]1C)N1CCC3C41[15*]', ['8', '13']]] |
COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3cccc(OC)c3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 | {
"ESOL (logS)": -14.751854000000002,
"LogP": 3.714800000000002,
"Molecular Weight": 593.1500000000002,
"QED": 0.31247085184026735
} | C27H37ClN6O5S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*][C@H]1C[C@@H]1C', '[14*]c1cc([16*])c(Cl)c([14*])n1', '[14*]c1nnc([14*])o1', '[8*]C[C@@]([8*])(C)N', '[16*]c1cccc([16*])c1', '[3*]OC', '[5*]N([5*])C', '[12*]S(C)(=O)=O'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1cc([16*])c(Cl)c([14*])n1', ['5', '14']], ['[5*]N([5*])C', '[1... |
CCc1ccccc1NC(=O)CN(C)C(=O)c1cccnc1 | {
"ESOL (logS)": -6.6030806,
"LogP": 2.3547000000000002,
"Molecular Weight": 297.35799999999995,
"QED": 0.9211973351618524
} | C17H19N3O2 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Nc1nc(O)cc(N2CCC(c3cc(Cc4ccccc4)n[nH]3)CC2)n1 | {
"ESOL (logS)": -5.929890200000001,
"LogP": 2.462300000000001,
"Molecular Weight": 350.42600000000004,
"QED": 0.6676369323594616
} | C19H22N6O | ['[14*]c1cc(O)nc(N)n1', '[5*]N1CCC([15*])CC1', '[14*]c1cc([14*])[nH]n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1cc(O)nc(N)n1', ['5', '14']], ['[8*]C[8*]', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cc([14*])[nH]n1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CC(C)N1CCN(C(=O)c2coc(COc3ccc4c(c3)OCO4)n2)C[C@@H]1C | {
"ESOL (logS)": -7.078413200000002,
"LogP": 2.537000000000001,
"Molecular Weight": 387.4360000000002,
"QED": 0.780139010811336
} | C20H25N3O5 | ['[4*]C(C)C', '[5*]N1CCN([5*])[C@@H](C)C1', '[1*]C([6*])=O', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])[C@@H](C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[4*]C(C)C', '[5*]N1CCN([5*])[C@@H](C)C1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']]] |
Cc1cc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)nc(C)n1 | {
"ESOL (logS)": -7.599157600000002,
"LogP": 3.297340000000002,
"Molecular Weight": 415.4570000000001,
"QED": 0.49724008833984445
} | C22H21N7O2 | ['[14*]c1cc(C)nc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cncc([16*])c1', '[6*]C([6*])=O', '[9*]n1cc([16*])c2cncnc21', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cncc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)nc(C)n1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2cncnc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1cc([16*])c2cncnc21', ['8', '9']... |
C[C@H]1CCCC[C@@H]1N(C)C(=O)C[NH+]1CCC(NC(=O)OC(C)(C)C)CC1 | {
"ESOL (logS)": -5.7601254000000015,
"LogP": 1.5955000000000017,
"Molecular Weight": 368.5420000000002,
"QED": 0.7921945620026402
} | C20H38N3O3+ | ['[15*][C@H]1CCCC[C@@H]1C', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*][NH+]1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])C', '[15*][C@H]1CCCC[C@@H]1C', ['5', '15']], ['[5*]N[5*]', '[5*][NH+... |
CC(=O)NC1C(=O)N(CCCOC2=CC=C(C)CC2)c2ccccc21 | {
"ESOL (logS)": -8.168515600000001,
"LogP": 3.241100000000001,
"Molecular Weight": 340.42300000000006,
"QED": 0.8089303747635422
} | C20H24N2O3 | ['[1*]C(C)=O', '[4*]CCCN1C(=O)C(N[5*])c2ccccc21', '[3*]OC1=CC=C(C)CC1'] | [['[1*]C(C)=O', '[4*]CCCN1C(=O)C(N[5*])c2ccccc21', ['1', '5']], ['[3*]OC1=CC=C(C)CC1', '[4*]CCCN1C(=O)C(N[5*])c2ccccc21', ['3', '4']]] |
CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1cc(Br)cc(Br)c1)C4=O | {
"ESOL (logS)": -7.749425400000003,
"LogP": 5.359620000000003,
"Molecular Weight": 588.2040000000002,
"QED": 0.35937796019739393
} | C25H16Br2O7 | ['[7*]=C1Oc2c(C)c(O)c3c(c2C1=O)OC1=CC(O)=C(C(C)=O)C(=O)[C@@]13C', '[7*]=Cc1cc(Br)cc(Br)c1'] | [['[7*]=C1Oc2c(C)c(O)c3c(c2C1=O)OC1=CC(O)=C(C(C)=O)C(=O)[C@@]13C', '[7*]=Cc1cc(Br)cc(Br)c1', ['7', '7']]] |
CC1(C)CNc2cc(S(=O)(=O)NC3CCCCC3)ccc2O1 | {
"ESOL (logS)": -5.490280200000001,
"LogP": 2.8805000000000014,
"Molecular Weight": 324.446,
"QED": 0.8969739802780734
} | C16H24N2O3S | ['[12*]S(=O)(=O)c1ccc2c(c1)NCC(C)(C)O2', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)NCC(C)(C)O2', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
Cc1cccc(C(=O)NCCNC(=O)c2cc(C)n(C)n2)c1 | {
"ESOL (logS)": -5.7601906,
"LogP": 1.19674,
"Molecular Weight": 300.362,
"QED": 0.8146286615366866
} | C16H20N4O2 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)n(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)n(C)n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']]] |
Clc1ccc(OCCCn2cncn2)cc1Cl | {
"ESOL (logS)": -6.887257000000001,
"LogP": 3.054000000000001,
"Molecular Weight": 272.135,
"QED": 0.7852015753723992
} | C11H11Cl2N3O | ['[16*]c1ccc(Cl)c(Cl)c1', '[3*]O[3*]', '[4*]CCC[8*]', '[9*]n1cncn1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1', ['3', '16']], ['[4*]CCC[8*]', '[9*]n1cncn1', ['8', '9']]] |
O=C1OCCN1CCN1C=[NH+][C@H](c2ccccc2)[C@H]1[C@@H]1[NH+]=c2ccc(F)cc2=[NH+]1 | {
"ESOL (logS)": -2.799977200000004,
"LogP": -4.447599999999994,
"Molecular Weight": 396.4460000000001,
"QED": 0.4775976099138284
} | C21H23FN5O2+3 | ['[10*]N1CCOC1=O', '[4*]CC[8*]', '[5*]N1C=[NH+][C@H]([13*])[C@H]1[C@@H]1[NH+]=c2ccc(F)cc2=[NH+]1', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N1C=[NH+][C@H]([13*])[C@H]1[C@@H]1[NH+]=c2ccc(F)cc2=[NH+]1', ['4', '5']], ['[4*]CC[8*]', '[10*]N1CCOC1=O', ['8', '10']], ['[5*]N1C=[NH+][C@H]([13*])[C@H]1[C@@H]1[NH+]=c2ccc(F)cc2=[NH+]1', '[16*]c1ccccc1', ['13', '16']]] |
Cc1ccc(N2C(=O)/C(=C/c3c(-c4ccccc4)[nH]c4ccccc34)C(=O)N=C2[O-])cc1 | {
"ESOL (logS)": -6.807122200000002,
"LogP": 3.8164200000000026,
"Molecular Weight": 420.4480000000002,
"QED": 0.4036971384898021
} | C26H18N3O3- | ['[16*]c1ccc(C)cc1', '[7*]=C1C(=O)N=C([O-])N([10*])C1=O', '[7*]=Cc1c([14*])[nH]c2ccccc12', '[16*]c1ccccc1'] | [['[7*]=C1C(=O)N=C([O-])N([10*])C1=O', '[7*]=Cc1c([14*])[nH]c2ccccc12', ['7', '7']], ['[7*]=C1C(=O)N=C([O-])N([10*])C1=O', '[16*]c1ccc(C)cc1', ['10', '16']], ['[7*]=Cc1c([14*])[nH]c2ccccc12', '[16*]c1ccccc1', ['14', '16']]] |
N#Cc1cc2ccccc2nc1C(=O)NCc1ccccc1 | {
"ESOL (logS)": -5.4903788,
"LogP": 3.036480000000001,
"Molecular Weight": 287.32199999999995,
"QED": 0.804842193247239
} | C18H13N3O | ['[14*]c1nc2ccccc2cc1C#N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2cc1C#N', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 | {
"ESOL (logS)": -7.387399600000002,
"LogP": 3.134500000000002,
"Molecular Weight": 453.33300000000014,
"QED": 0.6690175818863926
} | C19H18BrFN2O3S | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccc(Br)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccc(Br)c1', ['5', '12']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', ['7', '7']]] |
Cc1n[nH]c2c(NCc3cccc(Cl)c3)ncnc12 | {
"ESOL (logS)": -5.205004000000001,
"LogP": 2.926820000000001,
"Molecular Weight": 273.72700000000003,
"QED": 0.7699370873949519
} | C13H12ClN5 | ['[14*]c1ncnc2c(C)n[nH]c12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c(C)n[nH]c12', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
N#Cc1ccc(NC(=O)CC(C#N)c2ccccn2)cc1 | {
"ESOL (logS)": -5.8142876,
"LogP": 2.5892600000000003,
"Molecular Weight": 276.299,
"QED": 0.9288680448878307
} | C16H12N4O | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[1*]C(=O)CC([8*])C#N', '[14*]c1ccccn1'] | [['[1*]C(=O)CC([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[1*]C(=O)CC([8*])C#N', '[14*]c1ccccn1', ['8', '14']]] |
CCOC(=O)CN/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 | {
"ESOL (logS)": -9.413425000000004,
"LogP": -1.3634999999999962,
"Molecular Weight": 582.6500000000001,
"QED": 0.07901185940413755
} | C19H22N10O6S3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CN/N=C(/C([1*])=O)c1csc(N)n1', '[5*]N[5*]', '[4*]CC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2SC1', '[11*]S[11*]', '[14*]c1nnnn1C'] | [['[1*]C(=O)CN/N=C(/C([1*])=O)c1csc(N)n1', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CN/N=C(/C([1*])=O)c1csc(N)n1', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2SC1', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[4*]CC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2SC1', ['... |
CCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(NC(=O)[C@H](SC(C)=O)C(C)C)CCCC1 | {
"ESOL (logS)": -12.342262600000005,
"LogP": 3.0189000000000012,
"Molecular Weight": 492.6380000000004,
"QED": 0.4569322265160744
} | C25H36N2O6S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCC1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C(C)C', '[11*]SC(C)=O'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCC... |
CCc1nc2n(n1)CCCC2NS(=O)(=O)Cc1cccc(F)c1 | {
"ESOL (logS)": -6.460612600000001,
"LogP": 1.9341000000000002,
"Molecular Weight": 338.408,
"QED": 0.9036639879035749
} | C15H19FN4O2S | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[8*]CS([12*])(=O)=O', '[16*]c1cccc(F)c1'] | [['[5*]NC1CCCn2nc([14*])nc21', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']], ['[8*]CS([12*])(=O)=O', '[16*]c1cccc(F)c1', ['8', '16']]] |
CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCN=C(N)N)C(N)=O | {
"ESOL (logS)": -34.825543399999994,
"LogP": -3.7110000000000074,
"Molecular Weight": 1347.6570000000004,
"QED": 0.017272661617000966
} | C63H98N18O13S | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)... | [['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*... |
O=C(Nc1ccc(N2CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F | {
"ESOL (logS)": -10.094446200000005,
"LogP": 4.5473000000000035,
"Molecular Weight": 571.5560000000005,
"QED": 0.441209841624887
} | C28H28F3N5O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', '[6*]C(=O)O', '[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])o1', ['6', '14']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1... |
Cc1cccc([C@@H](C)CNC(=O)Cc2cccnc2)c1 | {
"ESOL (logS)": -6.802856600000001,
"LogP": 2.8524200000000013,
"Molecular Weight": 268.36,
"QED": 0.90568030554308
} | C17H20N2O | ['[16*]c1cccc(C)c1', '[4*]C[C@@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])C', '[16*]c1cccc(C)c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 | {
"ESOL (logS)": -6.852457200000001,
"LogP": 2.2147000000000006,
"Molecular Weight": 362.4510000000001,
"QED": 0.8162264631923455
} | C18H22N2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[3*]OC', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
CC(C)(O)c1cc(CC2(NCc3ccccc3Cl)COC2)no1 | {
"ESOL (logS)": -7.5799988,
"LogP": 2.6567000000000007,
"Molecular Weight": 336.81900000000013,
"QED": 0.8485240880808181
} | C17H21ClN2O3 | ['[8*]C(C)(C)O', '[14*]c1cc([14*])on1', '[8*]C[8*]', '[15*]C1([15*])COC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[15*]C1([15*])COC1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)O', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C[8*]', '[15*]C1([15*])COC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CN(C)C(=O)CNc1cccc(OCC(=O)N(C)C)c1 | {
"ESOL (logS)": -6.093738999999999,
"LogP": 0.6536999999999997,
"Molecular Weight": 279.34,
"QED": 0.8304808614682314
} | C14H21N3O3 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
C[S+](C)CC(=O)NCCc1ccccc1 | {
"ESOL (logS)": -5.5695798,
"LogP": 1.2231999999999994,
"Molecular Weight": 224.349,
"QED": 0.7487615388853661
} | C12H18NOS+ | ['[1*]C(=O)C[S+](C)C', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[S+](C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=CCN(Cc1nc(-c2cc(OC)c3c(c2)OCO3)oc1C)C1CCS(=O)(=O)C1 | {
"ESOL (logS)": -8.713344000000001,
"LogP": 2.5624200000000004,
"Molecular Weight": 420.48700000000025,
"QED": 0.6314468051195263
} | C20H24N2O6S | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nc([14*])c(C)o1', '[16*]c1cc([16*])c2c(c1)OCO2', '[3*]OC', '[15*]C1CCS(=O)(=O)C1'] | [['[3*]OC', '[16*]c1cc([16*])c2c(c1)OCO2', ['3', '16']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1cc([16*])c2c(c1)OCO2', ['... |
O=C(c1ccc(N2CCCCCC2)nc1)N1CCCC1 | {
"ESOL (logS)": -4.516696000000001,
"LogP": 2.6980000000000013,
"Molecular Weight": 273.38,
"QED": 0.8309962856983079
} | C16H23N3O | ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N1CCCCCC1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N1CCCCCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
Cc1cccc(N2CCN(CCCNC(=O)c3cn[nH]c3C)CC2)c1 | {
"ESOL (logS)": -7.241289,
"LogP": 1.9686399999999997,
"Molecular Weight": 341.4590000000001,
"QED": 0.7886968161056073
} | C19H27N5O | ['[16*]c1cccc(C)c1', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cn[nH]c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cn[nH]c1C', ['6', '16']]] |
NC(=O)c1ncc(Br)c2cc(Br)ccc12 | {
"ESOL (logS)": -4.2288508,
"LogP": 2.8587,
"Molecular Weight": 329.979,
"QED": 0.8742067244577394
} | C10H6Br2N2O | ['[6*]C(N)=O', '[14*]c1ncc(Br)c2cc(Br)ccc12'] | [['[6*]C(N)=O', '[14*]c1ncc(Br)c2cc(Br)ccc12', ['6', '14']]] |
CCCC(CCC)C(=O)N1CCC(n2cc(C3CC3)nn2)CC1 | {
"ESOL (logS)": -8.957785000000001,
"LogP": 3.5354000000000028,
"Molecular Weight": 318.4650000000001,
"QED": 0.7724729620304941
} | C18H30N4O | ['[1*]C(=O)C(CCC)CCC', '[5*]N1CCC([15*])CC1', '[9*]n1cc([14*])nn1', '[15*]C1CC1'] | [['[1*]C(=O)C(CCC)CCC', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[9*]n1cc([14*])nn1', '[5*]N1CCC([15*])CC1', ['9', '15']], ['[9*]n1cc([14*])nn1', '[15*]C1CC1', ['14', '15']]] |
COc1ccc(NC(=O)c2ccccc2Cn2cncn2)c(C)n1 | {
"ESOL (logS)": -6.525960800000001,
"LogP": 2.2907200000000003,
"Molecular Weight": 323.35600000000005,
"QED": 0.7788282800252873
} | C17H17N5O2 | ['[3*]OC', '[14*]c1ccc([16*])c(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])c(C)n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])c(C)n1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)N(C)S(=O)(=O)c1ccc(F)c(C(=O)Nc2cn[nH]c2)c1 | {
"ESOL (logS)": -6.407256,
"LogP": 1.83,
"Molecular Weight": 340.38,
"QED": 0.8679040989271212
} | C14H17FN4O3S | ['[4*]C(C)C', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['6', '16']]] |
C=CCN(CC(=O)[O-])C(=O)NC1CC[NH+](CCC)CC1 | {
"ESOL (logS)": -5.433362400000002,
"LogP": -1.608799999999997,
"Molecular Weight": 283.372,
"QED": 0.5520566796482494
} | C14H25N3O3 | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]CC(=O)[O-]', '[1*]C([1*])=O', '[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', '[4*]CCC'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(=O)[O-]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', ['5', '15']]] |
NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N4CCC5CCCCC5C4)ncnc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -5.320646200000002,
"LogP": -0.31789999999999863,
"Molecular Weight": 468.5360000000003,
"QED": 0.5292197853072972
} | C19H28N6O6S | ['[3*]OS(N)(=O)=O', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c([14*])ncnc21', '[5*]N1CCC2CCCCC2C1'] | [['[3*]OS(N)(=O)=O', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCC2CCCCC2C1', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
O=C(/C=C/c1cccs1)NC(=S)Nc1ccccc1 | {
"ESOL (logS)": -5.5809964,
"LogP": 3.2745000000000006,
"Molecular Weight": 288.39700000000005,
"QED": 0.6725297037275528
} | C14H12N2OS2 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccs1', '[5*]NC(=S)N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccs1', ['7', '7']]] |
Cc1ccccc1-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1 | {
"ESOL (logS)": -7.108043600000004,
"LogP": 5.672220000000004,
"Molecular Weight": 378.4750000000001,
"QED": 0.4409554191414517
} | C26H22N2O | ['[16*]c1ccccc1C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1Cc2cccn2Cc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1Cc2cccn2Cc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccccc1C', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
COCc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2F)cc1 | {
"ESOL (logS)": -8.448986600000001,
"LogP": 3.970800000000003,
"Molecular Weight": 420.223,
"QED": 0.6883976929640038
} | C14H12FINO3S- | ['[3*]OC', '[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*][N-][5*]', '[16*]c1ccc(I)cc1F'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*][N-][5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*][N-][5*]', '[16*]c1ccc(I)cc1F', ['5', '16']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
C[C@@H]1C[C@H](O)c2cc(Cl)ccc2N1 | {
"ESOL (logS)": -2.4253480000000005,
"LogP": 2.5775000000000006,
"Molecular Weight": 197.66500000000002,
"QED": 0.6702701185834729
} | C10H12ClNO | ['C[C@@H]1C[C@H](O)c2cc(Cl)ccc2N1'] | [] |
Cc1ccc(OCC(=O)Nc2nnc(C3CC3)s2)cc1C | {
"ESOL (logS)": -6.946398600000002,
"LogP": 3.0498400000000014,
"Molecular Weight": 303.38700000000006,
"QED": 0.92177273678752
} | C15H17N3O2S | ['[16*]c1ccc(C)c(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c(C)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
CC(=O)Nc1ccccc1C[NH+]1CC[C@H](c2ccccc2)[C@@H](C)C1 | {
"ESOL (logS)": -6.405157000000001,
"LogP": 2.8535000000000004,
"Molecular Weight": 323.46000000000004,
"QED": 0.8911570155078222
} | C21H27N2O+ | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*][NH+]1CC[C@H]([15*])[C@@H](C)C1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*][NH+]1CC[C@H]([15*])[C@@H](C)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[5*][NH+]1CC[C@H]([15*])[C@@H](C)C1', '[16*]c1ccccc1', ['15', '16']]] |
CCC(CC)C(=O)Oc1ccc(-n2cnnn2)cc1 | {
"ESOL (logS)": -6.020298400000001,
"LogP": 2.0039,
"Molecular Weight": 260.297,
"QED": 0.607165300033634
} | C13H16N4O2 | ['[1*]C(=O)C(CC)CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[1*]C(=O)C(CC)CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
C[N+]1(CCOc2cnc3c4c(cccc24)C(=O)c2ccccc2-3)CCCCC1 | {
"ESOL (logS)": -7.724516200000003,
"LogP": 4.455500000000003,
"Molecular Weight": 373.4760000000002,
"QED": 0.49606602170047975
} | C24H25N2O2+ | ['[5*][N+]1(C)CCCCC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cnc2c3c(cccc13)C(=O)c1ccccc1-2'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cnc2c3c(cccc13)C(=O)c1ccccc1-2', ['3', '16']], ['[4*]CC[4*]', '[5*][N+]1(C)CCCCC1', ['4', '5']]] |
Cc1nc(-c2ccco2)ccc1C(=O)NCC(=O)NC(C)(C)C | {
"ESOL (logS)": -5.8048602,
"LogP": 2.2945200000000003,
"Molecular Weight": 315.37300000000005,
"QED": 0.9064241416369495
} | C17H21N3O3 | ['[14*]c1ccc([16*])c(C)n1', '[14*]c1ccco1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '16']], ['[14*]c1ccc([16*])c(C)n1', '[14*]c1ccco1', ['14', '14']]] |
FC(F)CN1CCN(Cc2ccc(Cl)c3cccnc23)CC1 | {
"ESOL (logS)": -6.682565000000002,
"LogP": 3.270900000000002,
"Molecular Weight": 325.79000000000013,
"QED": 0.8597867068367622
} | C16H18ClF2N3 | ['[4*]CC(F)F', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(Cl)c2cccnc12'] | [['[4*]CC(F)F', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c2cccnc12', ['8', '16']]] |
CCc1nc2[nH]c(-c3ccc4[nH]nnc4c3)cc(=O)n2n1 | {
"ESOL (logS)": -3.1144587999999995,
"LogP": 0.9182999999999998,
"Molecular Weight": 281.279,
"QED": 0.568138932078102
} | C13H11N7O | ['[8*]CC', '[14*]c1nc2[nH]c([14*])cc(=O)n2n1', '[16*]c1ccc2[nH]nnc2c1'] | [['[8*]CC', '[14*]c1nc2[nH]c([14*])cc(=O)n2n1', ['8', '14']], ['[14*]c1nc2[nH]c([14*])cc(=O)n2n1', '[16*]c1ccc2[nH]nnc2c1', ['14', '16']]] |
Cc1c(OS(=O)(=O)c2ccc3ccccc3c2)cccc1C1CCNCC1 | {
"ESOL (logS)": -7.596521000000004,
"LogP": 4.382920000000003,
"Molecular Weight": 381.49700000000024,
"QED": 0.681482092356622
} | C22H23NO3S | ['[16*]c1cccc([16*])c1C', '[3*]OS(=O)(=O)c1ccc2ccccc2c1', '[15*]C1CCNCC1'] | [['[3*]OS(=O)(=O)c1ccc2ccccc2c1', '[16*]c1cccc([16*])c1C', ['3', '16']], ['[15*]C1CCNCC1', '[16*]c1cccc([16*])c1C', ['15', '16']]] |
Cc1cscc1C(=O)N(CCC#N)CCC(F)(F)F | {
"ESOL (logS)": -7.261746000000001,
"LogP": 3.3648000000000025,
"Molecular Weight": 290.3099999999999,
"QED": 0.8342330230796382
} | C12H13F3N2OS | ['[16*]c1cscc1C', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]CCC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cscc1C', ['6', '16']]] |
Cc1nn(C)c2ncc(NC(=O)N(CC3CCOC3)C3CC3)cc12 | {
"ESOL (logS)": -5.9013024000000005,
"LogP": 2.30952,
"Molecular Weight": 329.4040000000001,
"QED": 0.934119628279206
} | C17H23N5O2 | ['[16*]c1cnc2c(c1)c(C)nn2C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnc2c(c1)c(C)nn2C', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
Fc1ccc(CC(Nc2nc3cc(Cl)ccc3o2)c2ccccn2)cc1 | {
"ESOL (logS)": -8.899484200000003,
"LogP": 5.411200000000004,
"Molecular Weight": 367.8110000000001,
"QED": 0.511986750539042
} | C20H15ClFN3O | ['[16*]c1ccc(F)cc1', '[4*]C([8*])C[8*]', '[5*]N[5*]', '[14*]c1nc2cc(Cl)ccc2o1', '[14*]c1ccccn1'] | [['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc(Cl)ccc2o1', ['5', '14']], ['[4*]C([8*])C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C([8*])C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CSC[C@@H](C)C(=O)NNC(=O)c1ccccc1O | {
"ESOL (logS)": -4.7276446,
"LogP": 1.1522999999999994,
"Molecular Weight": 268.338,
"QED": 0.715849580167195
} | C12H16N2O3S | ['[11*]SC', '[4*]C[C@@H](C)C(=O)NNC([6*])=O', '[16*]c1ccccc1O'] | [['[4*]C[C@@H](C)C(=O)NNC([6*])=O', '[11*]SC', ['4', '11']], ['[4*]C[C@@H](C)C(=O)NNC([6*])=O', '[16*]c1ccccc1O', ['6', '16']]] |
COc1ccc(-c2cc(C(=O)N3CCCCCC3)c3ccccc3n2)cc1 | {
"ESOL (logS)": -7.200591400000001,
"LogP": 4.926600000000004,
"Molecular Weight": 360.457,
"QED": 0.6652135180855037
} | C23H24N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([16*])c2ccccc2n1', '[1*]C([6*])=O', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(OC)cc1)N(c1nccs1)C3=O | {
"ESOL (logS)": -7.877827800000002,
"LogP": 4.570300000000002,
"Molecular Weight": 418.4740000000001,
"QED": 0.48541771295571867
} | C23H18N2O4S | ['[8*]CC', '[10*]N1C(=O)c2oc3ccc([16*])cc3c(=O)c2[C@@H]1c1ccc([16*])cc1', '[3*]OC', '[14*]c1nccs1'] | [['[3*]OC', '[10*]N1C(=O)c2oc3ccc([16*])cc3c(=O)c2[C@@H]1c1ccc([16*])cc1', ['3', '16']], ['[8*]CC', '[10*]N1C(=O)c2oc3ccc([16*])cc3c(=O)c2[C@@H]1c1ccc([16*])cc1', ['8', '16']], ['[10*]N1C(=O)c2oc3ccc([16*])cc3c(=O)c2[C@@H]1c1ccc([16*])cc1', '[14*]c1nccs1', ['10', '14']]] |
CCCCNC(=O)c1nc(-c2nc(-c3ccncc3)no2)cs1 | {
"ESOL (logS)": -7.548737000000001,
"LogP": 2.785000000000001,
"Molecular Weight": 329.38500000000005,
"QED": 0.6989001495774126
} | C15H15N5O2S | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1noc([14*])n1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
N#Cc1ccc(NC(=O)COCCOc2ccccc2)cc1 | {
"ESOL (logS)": -8.1604206,
"LogP": 2.5923800000000004,
"Molecular Weight": 296.32599999999996,
"QED": 0.7971582082817225
} | C17H16N2O3 | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']]] |
O=C(NCc1cccnc1OCC(F)(F)F)C1CC1 | {
"ESOL (logS)": -6.2671074,
"LogP": 2.0488999999999997,
"Molecular Weight": 274.242,
"QED": 0.8936610902235314
} | C12H13F3N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)(F)F', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
Cc1noc(C)c1CN1CC2(CCN(C(=O)c3cscn3)CC2)CC1=O | {
"ESOL (logS)": -5.499478400000001,
"LogP": 2.4028400000000003,
"Molecular Weight": 374.4660000000001,
"QED": 0.8241862666939915
} | C18H22N4O3S | ['[16*]c1c(C)noc1C', '[8*]C[8*]', '[5*]N1CCC2(CC1)CC(=O)N([10*])C2', '[1*]C([6*])=O', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC(=O)N([10*])C2', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCC2(CC1)CC(=O)N([10*])C2', ['8', '10']], ['[8*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1cc(CNC(=O)c2ccc3c(c2)nnn3C)c(C)o1 | {
"ESOL (logS)": -4.754906,
"LogP": 2.1081399999999997,
"Molecular Weight": 284.3190000000001,
"QED": 0.7991274354135933
} | C15H16N4O2 | ['[16*]c1cc(C)oc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)nnn2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)nnn2C', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc(C)oc1C', ['8', '16']]] |
Oc1ccc(O)c2c1Cc1c-2[nH]c2ccccc12 | {
"ESOL (logS)": -2.965688600000001,
"LogP": 3.1503000000000014,
"Molecular Weight": 237.258,
"QED": 0.4113775805490038
} | C15H11NO2 | ['Oc1ccc(O)c2c1Cc1c-2[nH]c2ccccc12'] | [] |
O=C(Cn1cnc2ccccc2c1=O)Nc1nc2c(s1)COCC2 | {
"ESOL (logS)": -4.640328,
"LogP": 1.5644,
"Molecular Weight": 342.3800000000001,
"QED": 0.7806235106816766
} | C16H14N4O3S | ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', '[5*]N[5*]', '[14*]c1nc2c(s1)COCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)COCC2', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
CCOC(=O)CSc1nc(O)c2sc(=S)n(-c3ccc(OCC)cc3)c2n1 | {
"ESOL (logS)": -9.421677900000002,
"LogP": 3.9709900000000022,
"Molecular Weight": 423.54100000000017,
"QED": 0.26436925503516456
} | C17H17N3O4S3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c(=S)sc2c(O)nc([14*])nc21', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c(=S)sc2c(O)nc([14*])nc21', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c(=... |
Cc1cc(C)c(CO)c(C)c1CO | {
"ESOL (logS)": -3.1793011999999994,
"LogP": 1.59646,
"Molecular Weight": 180.24699999999999,
"QED": 0.7253415171942931
} | C11H16O2 | ['[16*]c1c(C)cc(C)c([16*])c1C', '[8*]CO', '[8*]CO'] | [['[8*]CO', '[16*]c1c(C)cc(C)c([16*])c1C', ['8', '16']], ['[8*]CO', '[16*]c1c(C)cc(C)c([16*])c1C', ['8', '16']]] |
Cc1ccccc1Cc1noc(Cn2cccn2)n1 | {
"ESOL (logS)": -5.4411971999999995,
"LogP": 2.2136199999999997,
"Molecular Weight": 254.293,
"QED": 0.7159504434635415
} | C14H14N4O | ['[16*]c1ccccc1C', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
O=C1O/C(=C\Cn2cc(Cl)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 | {
"ESOL (logS)": -10.190454400000004,
"LogP": 3.275900000000002,
"Molecular Weight": 466.87700000000024,
"QED": 0.5113571567826641
} | C24H19ClN2O6 | ['[3*]OC1=C(O[3*])C(=O)OC1=[7*]', '[7*]=CC[8*]', '[9*]n1cc(Cl)c(=O)[nH]c1=O', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC1=C(O[3*])C(=O)OC1=[7*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC1=C(O[3*])C(=O)OC1=[7*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC1=C(O[3*])C(=O)OC1=[7*]', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[9*]n1cc(Cl)c(=O)[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8... |
COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 | {
"ESOL (logS)": -4.466013200000001,
"LogP": -3.301899999999998,
"Molecular Weight": 448.42100000000005,
"QED": 0.22045051670635746
} | C19H28O12 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@H](O)C(O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@H](O)C(O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H](O)[C@H]1O', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([... |
O=C(COc1cccc(Cl)c1)N1CCC(O)CC1 | {
"ESOL (logS)": -4.5406366,
"LogP": 1.7020999999999997,
"Molecular Weight": 269.728,
"QED": 0.9087128127391172
} | C13H16ClNO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1', '[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*]c1cccc(Cl)c1', ['3', '16']]] |
Cc1cc(OCc2nc(C3CC3)no2)c(C#N)c(C)n1 | {
"ESOL (logS)": -5.597808000000001,
"LogP": 2.4095200000000006,
"Molecular Weight": 270.292,
"QED": 0.8476737155041467
} | C14H14N4O2 | ['[16*]c1cc(C)nc(C)c1C#N', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)nc(C)c1C#N', ['3', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
COc1ccc(Cl)cc1CNC(=O)C1COc2ccccc2O1 | {
"ESOL (logS)": -6.3064042,
"LogP": 2.804800000000001,
"Molecular Weight": 333.771,
"QED": 0.9344404392571724
} | C17H16ClNO4 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1COc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1COc2ccccc2O1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
CC(C)C[C@@H](NC(=O)CN)C(=O)O[C@H]1[C@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C | {
"ESOL (logS)": -8.386900000000002,
"LogP": 1.794180000000002,
"Molecular Weight": 456.54300000000023,
"QED": 0.597338669201552
} | C24H32N4O5 | ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)CN', '[3*]O[3*]', '[15*][C@H]1[C@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C'] | [['[1*]C(=O)[C@H]([4*])CC(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CN', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1[C@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C', ['3', '15']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']]] |
Cc1cccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)c1 | {
"ESOL (logS)": -4.275152200000001,
"LogP": 2.2555200000000006,
"Molecular Weight": 279.38300000000004,
"QED": 0.8973907483681496
} | C19H21NO | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N1C2C3C4CC5C6C4C2C6C1(O)C53'] | [['[4*]C[8*]', '[5*]N1C2C3C4CC5C6C4C2C6C1(O)C53', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CC1CN(C)c2ccccc2CN1C(=O)C1CN(C)CCO1 | {
"ESOL (logS)": -2.9431002,
"LogP": 1.1841,
"Molecular Weight": 303.40600000000006,
"QED": 0.7805622099142583
} | C17H25N3O2 | ['[5*]N1Cc2ccccc2N(C)CC1C', '[1*]C([6*])=O', '[13*]C1CN(C)CCO1'] | [['[1*]C([6*])=O', '[5*]N1Cc2ccccc2N(C)CC1C', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1CN(C)CCO1', ['6', '13']]] |
Cc1noc(CCCC(=O)N(C)CCc2ccccn2)n1 | {
"ESOL (logS)": -7.6097728,
"LogP": 1.79682,
"Molecular Weight": 288.351,
"QED": 0.7764722883092634
} | C15H20N4O2 | ['[14*]c1nc(C)no1', '[1*]C(=O)CCC[8*]', '[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CCC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COC(=O)C(C)Sc1nc(C)c(CC(N)=O)s1 | {
"ESOL (logS)": -5.492815,
"LogP": 1.13292,
"Molecular Weight": 274.36699999999996,
"QED": 0.6427082898537926
} | C10H14N2O3S2 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nc(C)c([14*])s1', '[8*]CC(N)=O'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[8*]CC(N)=O', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc(C)c([14*])s1', ['11', '14']]] |
CC(Cc1ccsc1)NC(=O)NCc1ccc(C(=O)N(C)C)cc1 | {
"ESOL (logS)": -7.906490600000001,
"LogP": 2.880300000000001,
"Molecular Weight": 345.4680000000001,
"QED": 0.8455660340587213
} | C18H23N3O2S | ['[4*]C(C)C[8*]', '[16*]c1ccsc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C(C)C[8*]', '[16*]c1ccsc1', ['8', '16']],... |
Cc1cc(C)n2ncc(C(=O)N(C)CC(C)C)c2n1 | {
"ESOL (logS)": -4.716822399999999,
"LogP": 2.07414,
"Molecular Weight": 260.34099999999995,
"QED": 0.8485967860306471
} | C14H20N4O | ['[16*]c1cnn2c(C)cc(C)nc12', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn2c(C)cc(C)nc12', ['6', '16']]] |
FC(F)(F)CNc1nc2cc3c(cc2[nH]1)OCCO3 | {
"ESOL (logS)": -4.072155800000001,
"LogP": 2.3083,
"Molecular Weight": 273.21400000000006,
"QED": 0.8811445147900322
} | C11H10F3N3O2 | ['[4*]CC(F)(F)F', '[5*]N[5*]', '[14*]c1nc2cc3c(cc2[nH]1)OCCO3'] | [['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc3c(cc2[nH]1)OCCO3', ['5', '14']]] |
Cc1cc(N)n(-c2nc(C)nc3sc4c(c23)CCC(C)C4)n1 | {
"ESOL (logS)": -4.0777952000000015,
"LogP": 3.2008400000000012,
"Molecular Weight": 313.43000000000006,
"QED": 0.7487474835316918
} | C16H19N5S | ['[9*]n1nc(C)cc1N', '[14*]c1nc(C)nc2sc3c(c12)CCC(C)C3'] | [['[9*]n1nc(C)cc1N', '[14*]c1nc(C)nc2sc3c(c12)CCC(C)C3', ['9', '14']]] |
CC(NC(=O)CNc1cccc(-c2nnnn2C)c1)c1ccccc1 | {
"ESOL (logS)": -7.202505799999999,
"LogP": 2.1663999999999994,
"Molecular Weight": 336.39900000000006,
"QED": 0.72049639737098
} | C18H20N6O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nnnn1C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nnnn1C', '[16*]c1cccc([16*])c1', ['14', '16']]] |
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