smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
c1ccc(-c2c[se]nn2)nc1 | {
"ESOL (logS)": -2.0598355999999995,
"LogP": 0.5955999999999997,
"Molecular Weight": 210.098,
"QED": 0.6465503349281571
} | C7H5N3Se | ['[14*]c1ccccn1', '[14*]c1c[se]nn1'] | [['[14*]c1ccccn1', '[14*]c1c[se]nn1', ['14', '14']]] |
CC(=O)c1c[nH]c(C(=O)NCCc2cc(C)cc(C)c2)c1 | {
"ESOL (logS)": -6.807209,
"LogP": 2.8066400000000007,
"Molecular Weight": 284.3589999999999,
"QED": 0.8293129913738564
} | C17H20N2O2 | ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cc(C)cc(C)c1', ['8', '16']]] |
Cc1nc(C(=O)Nc2ccc(OC(C)C)cc2C)cs1 | {
"ESOL (logS)": -6.664052800000001,
"LogP": 3.7994400000000033,
"Molecular Weight": 290.388,
"QED": 0.9314615443795511
} | C15H18N2O2S | ['[14*]c1csc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc(C)n1', ['6', '14']]] |
C=CCOc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1 | {
"ESOL (logS)": -6.767682000000001,
"LogP": 2.7898000000000014,
"Molecular Weight": 290.34,
"QED": 0.8600254956646338
} | C15H14O4S | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1', ['3', '16']]] |
COC(=O)c1ccc(Cl)c(NC(=O)C2CCOC2)c1 | {
"ESOL (logS)": -4.8130162,
"LogP": 2.1016,
"Molecular Weight": 283.711,
"QED": 0.8630034255839663
} | C13H14ClNO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCOC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']]] |
O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=Nc1c(n[nH]c1-c1cccnc1)N2 | {
"ESOL (logS)": -7.429755600000002,
"LogP": 5.259400000000002,
"Molecular Weight": 416.8280000000001,
"QED": 0.3077360828916128
} | C21H13ClN6O2 | ['[14*]c1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2', '[16*]c1cccnc1'] | [['[14*]c1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2', '[16*]c1cccnc1', ['14', '16']]] |
O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccncc2)s1 | {
"ESOL (logS)": -6.1105106000000005,
"LogP": 3.897500000000001,
"Molecular Weight": 331.788,
"QED": 0.7624731815174325
} | C14H10ClN5OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[14*]c1nnc([14*])s1', '[16*]c1ccncc1', ['14', '16']]] |
C#CCN1C(=O)C(Cc2ccccc2CC)Oc2ccc(N)cc21 | {
"ESOL (logS)": -6.2871234000000005,
"LogP": 2.8011,
"Molecular Weight": 320.39200000000005,
"QED": 0.6960243262113771
} | C20H20N2O2 | ['[13*]C1Oc2ccc(N)cc2N(CC#C)C1=O', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]CC'] | [['[8*]C[8*]', '[13*]C1Oc2ccc(N)cc2N(CC#C)C1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
C/C=C/C=C/C(=O)OC(C)CC | {
"ESOL (logS)": -5.261115200000001,
"LogP": 2.460400000000001,
"Molecular Weight": 168.23599999999996,
"QED": 0.36595092744484614
} | C10H16O2 | ['[7*]=CC', '[7*]=CC=[7*]', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]C(C)CC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)CC', ['3', '4']], ['[7*]=CC', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[1*]C(=O)C=[7*]', ['7', '7']]] |
CC(=O)O[C@@H]1C=C2C(=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]12C | {
"ESOL (logS)": -11.385614200000006,
"LogP": 6.861400000000008,
"Molecular Weight": 512.7310000000003,
"QED": 0.29991756679937936
} | C32H48O5 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@@H]1C=C2C(=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)CC[C@H]([15*])[C@@]12C', '[7*]=CCC[C@H]([8*])C', '[7*]=C(C)C(=O)O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C=C2C(=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)CC[C@H]([15*])[C@@]12C', ['3', '15']], ['[7*]=CCC[C@H]([8*])C', '[7*]=C(C)C(=O)O', ['7', '7']], ['[7*]=CCC[C@H]([8*])C', '[15*][C@@H]1C=C2C(=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)CC[C@H]([15*])[C@@]... |
CN1C[C@H](O)[C@@H](C(=O)O)N(C)C(=O)[C@@H]1[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -2.996000600000003,
"LogP": -6.4670999999999985,
"Molecular Weight": 575.5280000000004,
"QED": 0.15010580232580675
} | C22H33N5O13 | ['[13*][C@@H]1[C@@H](O)CN(C)[C@@H]([13*])C(=O)N1C', '[6*]C(=O)O', '[4*]C([8*])[8*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CN', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1ccc(=O)[nH]c1=O'] | [['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['3', '13']], ['[6*]C(=O)O', '[13*][C@@H]1[C@@H](O)CN(C)[C@@H]([13*])C(=O)N1C', ['6', '13']], ['[4*]C([8*])[8*]', '[13*][C@@H]1[C@@H](O)CN(C)[C@@H]([13*])C(=O)N1C', ['8', '13']], ['[4*]C([8*])[8*]', '[13*][C@@H]1O[... |
Cc1ccc(OC(=O)c2cccc(C(F)(F)F)c2)c(-c2cc(-c3ccccc3)n(CCN[C@@H]3CCNC3)n2)c1 | {
"ESOL (logS)": -12.146871000000004,
"LogP": 5.715020000000006,
"Molecular Weight": 534.5820000000003,
"QED": 0.22380298524846998
} | C30H29F3N4O2 | ['[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', '[4*]CC[8*]', '[5*]N[5*]', '[15*][C@@H]1CCNC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCNC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[8*]C(F)(F)F', '[16... |
N#Cc1cccc(S(=O)(=O)N(CCC(N)=O)c2ccccc2)c1 | {
"ESOL (logS)": -7.0184196,
"LogP": 1.6289799999999999,
"Molecular Weight": 329.381,
"QED": 0.8692512117829423
} | C16H15N3O3S | ['[12*]S(=O)(=O)c1cccc(C#N)c1', '[5*]N([5*])[5*]', '[4*]CCC(N)=O', '[16*]c1ccccc1'] | [['[4*]CCC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc(C#N)c1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CCCCCCCCCCCCCCCCOP(=O)(O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1 | {
"ESOL (logS)": -21.049005000000008,
"LogP": 5.913520000000006,
"Molecular Weight": 528.6270000000002,
"QED": 0.12254816054519449
} | C26H45N2O7P | ['[4*]CCCCCCCCCCCCCCCC', '[3*]OP(=O)(O)O[3*]', '[4*]C[8*]', '[13*]C1C=CC([13*])O1', '[9*]n1cc(C)c(=O)[nH]c1=O'] | [['[3*]OP(=O)(O)O[3*]', '[4*]CCCCCCCCCCCCCCCC', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*]C1C=CC([13*])O1', ['8', '13']], ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*]C1C=CC([13*])O1', ['9', '13']]] |
Nc1ncnc2c1ncn2C1CCC(O)CC1O | {
"ESOL (logS)": -1.3743378,
"LogP": -0.14469999999999994,
"Molecular Weight": 249.27399999999997,
"QED": 0.6482637118215072
} | C11H15N5O2 | ['[9*]n1cnc2c(N)ncnc21', '[15*]C1CCC(O)CC1O'] | [['[9*]n1cnc2c(N)ncnc21', '[15*]C1CCC(O)CC1O', ['9', '15']]] |
COc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)cn1 | {
"ESOL (logS)": -4.917115,
"LogP": 1.8108000000000002,
"Molecular Weight": 319.40500000000003,
"QED": 0.8522609883578038
} | C17H25N3O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CC(C)(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
COc1ccc(CNC(=O)CCCNC(=O)c2cn(C)nc2C(F)(F)F)cc1 | {
"ESOL (logS)": -9.200543999999999,
"LogP": 2.2739000000000003,
"Molecular Weight": 398.385,
"QED": 0.6684230816760333
} | C18H21F3N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1nn(C)cc1[16... |
COc1ccc(O)c(NC(=O)c2ncccc2C(F)(F)F)c1 | {
"ESOL (logS)": -5.5320784000000005,
"LogP": 3.0669000000000013,
"Molecular Weight": 312.24699999999996,
"QED": 0.8545200360024942
} | C14H11F3N2O3 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1ncccc1[16*]', ['8', '16']]] |
CCOC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OC(=O)c1ccccc1COP(=O)(O)O)C[C@H]1OC[C@]13OC(C)=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -21.996597800000007,
"LogP": 6.3905000000000065,
"Molecular Weight": 1140.0940000000003,
"QED": 0.03850225931058845
} | C58H62NO21P | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[3*]O[3*]', '[1*]C(=O)[C@H]([4*])[C@@H]([4*])[8*]', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H]([15*])C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C[C@@H]2[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C([6*... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '... |
Cc1cc(NC(=O)c2n[nH]c3ccc(N)cc23)on1 | {
"ESOL (logS)": -3.4540751999999997,
"LogP": 1.6938199999999999,
"Molecular Weight": 257.253,
"QED": 0.6049883824535691
} | C12H11N5O2 | ['[14*]c1cc(C)no1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccc(N)cc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)no1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccc(N)cc12', ['6', '14']]] |
COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(NCCN)c3ccccc43)[nH]c2c(OC)c1OC | {
"ESOL (logS)": -11.283026200000002,
"LogP": 4.700300000000003,
"Molecular Weight": 509.0060000000003,
"QED": 0.29811983254665986
} | C27H29ClN4O4 | ['[3*]OC', '[14*]c1cc2cc([16*])c([16*])c([16*])c2[nH]1', '[1*]C([6*])=O', '[5*]N1CC(CCl)c2c1cc([16*])c1ccccc21', '[5*]N[5*]', '[4*]CCN', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CC(CCl)c2c1cc([16*])c1ccccc21', ['1', '5']], ['[3*]OC', '[14*]c1cc2cc([16*])c([16*])c([16*])c2[nH]1', ['3', '16']], ['[3*]OC', '[14*]c1cc2cc([16*])c([16*])c([16*])c2[nH]1', ['3', '16']], ['[3*]OC', '[14*]c1cc2cc([16*])c([16*])c([16*])c2[nH]1', ['3', '16']], ['[4*]CCN', '[5*]N[5*]', ['4', '5']]... |
CC(C)CC(C)OCCC(=O)Nc1ccc(Cl)cn1 | {
"ESOL (logS)": -8.736003400000001,
"LogP": 3.514800000000002,
"Molecular Weight": 284.787,
"QED": 0.8333957562154081
} | C14H21ClN2O2 | ['[4*]C(C)CC(C)C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)CC(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']]] |
OC1CCC2=C(C1)CC(CN1CCCCC1)C2 | {
"ESOL (logS)": -4.2972312,
"LogP": 2.723700000000001,
"Molecular Weight": 235.3709999999999,
"QED": 0.7439347672116658
} | C15H25NO | ['[15*]C1CC2=C(C1)CC(O)CC2', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC2=C(C1)CC(O)CC2', ['8', '15']]] |
COc1cc(NC(=O)CCc2ccccc2)ccc1N1CCCC1=O | {
"ESOL (logS)": -8.251902400000002,
"LogP": 3.3933000000000026,
"Molecular Weight": 338.4070000000002,
"QED": 0.8781467137536004
} | C20H22N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1', '[10*]N1CCCC1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']]] |
COCc1ccc(C(=O)NCCCn2nc(C)cc2C)o1 | {
"ESOL (logS)": -7.7278234,
"LogP": 2.0594400000000004,
"Molecular Weight": 291.351,
"QED": 0.7927657741525672
} | C15H21N3O3 | ['[3*]OC', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1nc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
C[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | {
"ESOL (logS)": -10.607439600000005,
"LogP": 3.0558000000000014,
"Molecular Weight": 577.7880000000006,
"QED": 0.4337600841115217
} | C30H47N3O6S | ['[15*][C@H]1CCS(=O)(=O)[C@H]1C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1C[C@H]2CCCC[C@H]2C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CCS(=O)(=O)[C@H]1C', ['3', '15']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N1C[C@H]2CCCC[C@H]2C[C@... |
CCCOC(=O)c1cccc(NC(=O)c2sc(C)nc2C)c1 | {
"ESOL (logS)": -7.372862800000002,
"LogP": 3.5790400000000018,
"Molecular Weight": 318.398,
"QED": 0.8556244523005885
} | C16H18N2O3S | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc(C)nc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OCCNCc5ccccc5)cc4)c(C)c23)C1=O.Cl | {
"ESOL (logS)": -14.522141400000006,
"LogP": 6.627620000000006,
"Molecular Weight": 618.1840000000002,
"QED": 0.13413836818523203
} | C31H28ClN5O3S2 | ['[14*]c1nc(NN2C(=O)C=C(C)C2=O)c2c(C)c([14*])sc2n1', '[14*]c1cccs1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', 'Cl'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc(NN2C(=O)C=C(C)C2=O)c2c(C)c([14*])sc2n1', '[14*]c1cccs1', ['14', '14']], ['[14*]c1nc(NN2C... |
CCN(CC)CCNC(=O)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3OC)n2)cc1.Cl | {
"ESOL (logS)": -13.882832400000002,
"LogP": 4.374000000000003,
"Molecular Weight": 516.0020000000003,
"QED": 0.23707141378913277
} | C24H30ClN7O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncc([N+](=O)[O-])c([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([N+](=O)[O-])c([14*])n1', ['... |
N/C=C(\OP(=O)(O)O)C(=O)O | {
"ESOL (logS)": -2.0245991999999995,
"LogP": -1.0196000000000003,
"Molecular Weight": 183.05599999999998,
"QED": 0.24996016093845702
} | C3H6NO6P | ['N/C=C(\\OP(=O)(O)O)C(=O)O'] | [] |
CNC(=O)[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 | {
"ESOL (logS)": -10.377607800000002,
"LogP": 4.874800000000004,
"Molecular Weight": 453.9490000000001,
"QED": 0.47510264264650065
} | C24H25ClFN5O | ['[5*]NC', '[1*]C([6*])=O', '[15*][C@@H]1CC[C@H]([15*])C1', '[5*]N[5*]', '[14*]c1cc([16*])c(Cl)cn1', '[14*]c1cccc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1CC[C@H]([15*])C1', ['6', '15']], ['[4*]... |
O=C(Nc1cccc(CSc2ccccn2)c1)N1CCCC1 | {
"ESOL (logS)": -7.0002492000000025,
"LogP": 4.001600000000003,
"Molecular Weight": 313.42600000000016,
"QED": 0.8677569181244668
} | C17H19N3OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ccccn1', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
O=C(NN1CCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2 | {
"ESOL (logS)": -8.289147400000004,
"LogP": 5.728800000000004,
"Molecular Weight": 475.8070000000003,
"QED": 0.5262360370885978
} | C23H21Cl3N4O | ['[6*]C(=O)NN1CCCC1', '[9*]n1nc([14*])c2c1-c1ccc(Cl)cc1CCC2', '[16*]c1ccc(Cl)cc1Cl'] | [['[6*]C(=O)NN1CCCC1', '[9*]n1nc([14*])c2c1-c1ccc(Cl)cc1CCC2', ['6', '14']], ['[9*]n1nc([14*])c2c1-c1ccc(Cl)cc1CCC2', '[16*]c1ccc(Cl)cc1Cl', ['9', '16']]] |
COc1nc(N2CCCCC2)c2nc(OC)nc(N3CCCCC3)c2n1 | {
"ESOL (logS)": -6.017453200000001,
"LogP": 2.4176,
"Molecular Weight": 358.4460000000002,
"QED": 0.8246561715151797
} | C18H26N6O2 | ['[3*]OC', '[14*]c1nc([14*])c2nc([14*])nc([14*])c2n1', '[5*]N1CCCCC1', '[3*]OC', '[5*]N1CCCCC1'] | [['[3*]OC', '[14*]c1nc([14*])c2nc([14*])nc([14*])c2n1', ['3', '14']], ['[3*]OC', '[14*]c1nc([14*])c2nc([14*])nc([14*])c2n1', ['3', '14']], ['[5*]N1CCCCC1', '[14*]c1nc([14*])c2nc([14*])nc([14*])c2n1', ['5', '14']], ['[5*]N1CCCCC1', '[14*]c1nc([14*])c2nc([14*])nc([14*])c2n1', ['5', '14']]] |
Cc1cc(F)cc2nc3c(cc12)c(NC(=O)c1ccco1)nn3C | {
"ESOL (logS)": -5.085774600000002,
"LogP": 3.414320000000002,
"Molecular Weight": 324.31500000000005,
"QED": 0.6130620576042369
} | C17H13FN4O2 | ['[14*]c1nn(C)c2nc3cc(F)cc(C)c3cc12', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nn(C)c2nc3cc(F)cc(C)c3cc12', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
COc1ccc(C(=O)NCc2ccc(C(C)=O)c(C)n2)c(F)c1 | {
"ESOL (logS)": -6.853560000000001,
"LogP": 2.670320000000001,
"Molecular Weight": 316.332,
"QED": 0.8611915569318362
} | C17H17FN2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])c(C)n1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[6*]C(C)=O', '[14*]c1ccc([16*])c(C)n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc([16*])c(C)n1', ['8', '14']]] |
COC(=O)C1CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O | {
"ESOL (logS)": -7.6284234000000035,
"LogP": 3.829600000000003,
"Molecular Weight": 442.86700000000025,
"QED": 0.5309261371105674
} | C20H17ClF2O5S | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1CC([15*])(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*]C1CC([15*])(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O', ['6', '15']], ['[15*]C1CC([15*])(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O', '[16*]c1cc(F)ccc1F', ['15', '16']]] |
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccc(C)cc2)CC1C | {
"ESOL (logS)": -7.473743400000003,
"LogP": 3.533520000000003,
"Molecular Weight": 437.3590000000002,
"QED": 0.7961177948858575
} | C19H21BrN2O3S | ['[1*]C(C)=O', '[5*]N1c2c(cc(Br)cc2S([12*])(=O)=O)CC1C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N1c2c(cc(Br)cc2S([12*])(=O)=O)CC1C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1c2c(cc(Br)cc2S([12*])(=O)=O)CC1C', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=C1Nc2ncccc2N2C[C@H](O)C[C@@H]12 | {
"ESOL (logS)": -0.6995243999999995,
"LogP": -0.026700000000000113,
"Molecular Weight": 205.21699999999996,
"QED": 0.6240830240886589
} | C10H11N3O2 | ['O=C1Nc2ncccc2N2C[C@H](O)C[C@@H]12'] | [] |
Cc1ccc(C(=O)N(Cc2ccoc2)Cc2cccs2)c(C)c1 | {
"ESOL (logS)": -8.384024800000002,
"LogP": 4.800540000000004,
"Molecular Weight": 325.43300000000005,
"QED": 0.6748828240133342
} | C19H19NO2S | ['[16*]c1ccc(C)cc1C', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccoc1', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
COc1cccc(CNC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1 | {
"ESOL (logS)": -8.660331800000002,
"LogP": 2.0941,
"Molecular Weight": 459.5240000000003,
"QED": 0.579297255310629
} | C22H25N3O6S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2cc(S([12*])(=O)=O)ccc21', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[9*]n1c(=O)oc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2cc(S([12*])(=O)=O)ccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['... |
COc1ccc(C(=O)n2ccc(-c3oc(C)nc3C)n2)cc1 | {
"ESOL (logS)": -5.304132,
"LogP": 2.8520400000000006,
"Molecular Weight": 297.31399999999996,
"QED": 0.7431312604636863
} | C16H15N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)n1ccc([14*])n1', '[14*]c1oc(C)nc1C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)n1ccc([14*])n1', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)n1ccc([14*])n1', '[14*]c1oc(C)nc1C', ['14', '14']]] |
COc1ccc(CNC(=O)c2cc(-c3ccncc3)n[nH]2)c(F)c1F | {
"ESOL (logS)": -6.972545200000001,
"LogP": 2.6885000000000003,
"Molecular Weight": 344.321,
"QED": 0.7457381696836894
} | C17H14F2N4O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1F', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1F', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1F', ['8', '16']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccncc1', ['14', '16']]] |
COc1cccc(CC(=O)Nc2nnc(-c3cccc(F)c3)o2)c1 | {
"ESOL (logS)": -7.104618000000001,
"LogP": 3.065500000000001,
"Molecular Weight": 327.31500000000005,
"QED": 0.7791032915220076
} | C17H14FN3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc(F)c1', ['14', '16']]] |
CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C | {
"ESOL (logS)": -6.343678800000002,
"LogP": 3.099420000000001,
"Molecular Weight": 450.4910000000002,
"QED": 0.7225827835606461
} | C25H26N2O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@H]1[C@H]2COc3cc([16*])ccc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[15*][C@H]1[C@H]2COc3cc([16*])ccc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C', ['3', '16']], ['[1*]C([6*])=O', '[15*][C@H]1[C@H]2COc3cc([16*])ccc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C', ['6', '15']]] |
Cc1nc2c(cc(OCC#N)c3ccsc32)s1 | {
"ESOL (logS)": -4.948860600000001,
"LogP": 3.7218000000000018,
"Molecular Weight": 260.34299999999996,
"QED": 0.7050729906534519
} | C12H8N2OS2 | ['[16*]c1cc2sc(C)nc2c2sccc12', '[3*]O[3*]', '[4*]CC#N'] | [['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2sc(C)nc2c2sccc12', ['3', '16']]] |
CCC(C)C#Cc1c(C)nc(N)nc1N | {
"ESOL (logS)": -2.2991399999999995,
"LogP": 1.3470199999999999,
"Molecular Weight": 204.27699999999996,
"QED": 0.6767038246104775
} | C11H16N4 | ['CCC(C)C#Cc1c(C)nc(N)nc1N'] | [] |
C=C1OC(=O)C=C1Cc1ccc(NC(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -6.620393600000002,
"LogP": 3.4783000000000017,
"Molecular Weight": 305.333,
"QED": 0.8798866806736282
} | C19H15NO3 | ['[8*]CC1=CC(=O)OC1=C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CC1=CC(=O)OC1=C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(-c2ncc(CN3CCCC(n4cccn4)C3)s2)o1 | {
"ESOL (logS)": -6.799759800000002,
"LogP": 3.7451200000000027,
"Molecular Weight": 328.44100000000003,
"QED": 0.7317197632839979
} | C17H20N4OS | ['[14*]c1ccc(C)o1', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[9*]n1cccn1'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[9*]n1cccn1', '[5*]N1CCCC([15*])C1', ['9', '15']], ['[14*]c1ccc(C)o1', '[14*]c1cnc([14*])s1', ['14', '14']]] |
CCN1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CCC1=O | {
"ESOL (logS)": -4.848505600000001,
"LogP": 1.7711,
"Molecular Weight": 312.37300000000016,
"QED": 0.9388668080496794
} | C17H20N4O2 | ['[8*]CC', '[5*]N1CCC(=O)N([10*])CC1', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC(=O)N([10*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CC', '[5*]N1CCC(=O)N([10*])CC1', ['8', '10']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1', ['14', '16']]] |
CCO[C@@H]1C[C@H]1C(=O)NCc1ccnc(OC2CCCC2)c1 | {
"ESOL (logS)": -8.117064000000001,
"LogP": 2.4442000000000004,
"Molecular Weight": 304.3900000000001,
"QED": 0.8403055224184945
} | C17H24N2O3 | ['[4*]CC', '[3*]O[3*]', '[15*][C@@H]1C[C@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*][C@@H]1C[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1C[C@H]1[15*]', ... |
CC1=CC2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCN(C)CC(=O)N1CCC[C@@H]2C3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3 | {
"ESOL (logS)": -10.943364800000005,
"LogP": 3.539400000000004,
"Molecular Weight": 680.8940000000001,
"QED": 0.43325289393310834
} | C40H52N6O4 | ['[5*]N1CCC[C@@H]2C3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCC[C@@H]2C3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC[C@@H]2C3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC[C@@H]2C3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*... |
CN(CCc1noc(C2CC2)n1)Cc1ccccc1C(F)(F)F | {
"ESOL (logS)": -8.326459800000002,
"LogP": 3.6403000000000025,
"Molecular Weight": 325.334,
"QED": 0.8130532427269234
} | C16H18F3N3O | ['[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
O=C(COc1cccc(Oc2ccccc2)c1)N1CCOCC1 | {
"ESOL (logS)": -6.930183600000001,
"LogP": 2.716500000000001,
"Molecular Weight": 313.3530000000001,
"QED": 0.8513958754987725
} | C18H19NO4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
CN1C(=O)CC(C(=O)OCCCc2ccncc2)C1c1cccnc1 | {
"ESOL (logS)": -7.422609,
"LogP": 2.1719999999999997,
"Molecular Weight": 339.39500000000004,
"QED": 0.5956613752890169
} | C19H21N3O3 | ['[13*]C1C([15*])CC(=O)N1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCC[8*]', '[16*]c1ccncc1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[13*]C1C([15*])CC(=O)N1C', ['6', '15']], ['[4*]CCC[8*]', '[16*]c1ccncc1', ['8', '16']], ['[13*]C1C([15*])CC(=O)N1C', '[16*]c1cccnc1', ['13', '16']]] |
COc1cc(Cn2cc(C(=O)Cc3ccc(Cl)cc3Cl)nn2)cc(OC)c1 | {
"ESOL (logS)": -9.710621800000002,
"LogP": 4.075800000000003,
"Molecular Weight": 406.2690000000001,
"QED": 0.5536330208443007
} | C19H17Cl2N3O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[6*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1Cl', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['... |
Cc1ccc(C)c(OC2CCN(C(=O)c3cnn(C)c3C)CC2)c1 | {
"ESOL (logS)": -5.734298400000001,
"LogP": 3.0289600000000014,
"Molecular Weight": 327.4280000000001,
"QED": 0.8704265509355407
} | C19H25N3O2 | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1cnn(C)c1C'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1C', ['6', '16']]] |
COc1ccccc1-n1nnc(CO)c1-c1ccccc1Cl | {
"ESOL (logS)": -6.307530000000002,
"LogP": 3.0886000000000022,
"Molecular Weight": 315.76,
"QED": 0.803452885203348
} | C16H14ClN3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[16*]c1ccccc1Cl'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1[16*]', ['9', '16']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1Cl', ['14', '16']]] |
CCCc1nnc([S-])n1CC(=O)NCc1cc(F)cc(OC)c1 | {
"ESOL (logS)": -7.658195000000001,
"LogP": 1.6004999999999996,
"Molecular Weight": 337.4000000000001,
"QED": 0.7774155081865259
} | C15H18FN4O2S- | ['[8*]CCC', '[9*]n1c([14*])nnc1[S-]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc([16*])cc(F)c1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nnc1[S-]', ['8', '9']], ['[8*]CCC', '[9*]n1c([14*])nnc1[S-]', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc([16*])cc(F)c1', ['8', '16']]] |
CC(=O)CC(=O)N1[C@@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C | {
"ESOL (logS)": -3.7516424,
"LogP": 1.3324,
"Molecular Weight": 299.39200000000005,
"QED": 0.7212427922811914
} | C14H21NO4S | ['[1*]C(=O)CC(C)=O', '[5*]N1[C@@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C'] | [['[1*]C(=O)CC(C)=O', '[5*]N1[C@@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C', ['1', '5']]] |
COc1cc(-c2nnc(SC)o2)cc(OC)c1OC | {
"ESOL (logS)": -6.393499200000001,
"LogP": 2.4843,
"Molecular Weight": 282.321,
"QED": 0.7802892025183589
} | C12H14N2O4S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1nnc([14*])o1', '[11*]SC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[11*]SC', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14', '16']]] |
COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.925554800000001,
"LogP": 3.6979000000000024,
"Molecular Weight": 384.8190000000001,
"QED": 0.5819471465954824
} | C20H17ClN2O4 | ['[3*]OC', '[1*]C(=O)CC1=NN([10*])C(=O)C1=[7*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[7*]=Cc1ccc(Cl)cc1'] | [['[1*]C(=O)CC1=NN([10*])C(=O)C1=[7*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC1=NN([10*])C(=O)C1=[7*]', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']], ['[1*]C(=O)CC1=NN([10*])C(=O)C1=[7*]', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CCOc1ccc(NC(=O)CCn2cccn2)cc1CO | {
"ESOL (logS)": -7.487703999999999,
"LogP": 1.8028999999999997,
"Molecular Weight": 289.33500000000004,
"QED": 0.8146498196975163
} | C15H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cccn1', '[8*]CO'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]CO', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCC(C)(O)CNC(=O)Nc1cccc(-c2nnco2)c1 | {
"ESOL (logS)": -6.0840356,
"LogP": 2.0191,
"Molecular Weight": 290.32300000000004,
"QED": 0.7818338950932782
} | C14H18N4O3 | ['[4*]CC(C)(O)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nnco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)(O)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1nnco1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(=O)c1cccn1Cc1ccccc1Br | {
"ESOL (logS)": -5.858468800000001,
"LogP": 3.5015000000000027,
"Molecular Weight": 278.149,
"QED": 0.787474251157821
} | C13H12BrNO | ['[6*]C(C)=O', '[9*]n1cccc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1Br'] | [['[6*]C(C)=O', '[9*]n1cccc1[14*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1cccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Br', ['8', '16']]] |
O=C(CCC(=O)c1cccs1)NCc1[nH]ncc1Br | {
"ESOL (logS)": -7.588941599999999,
"LogP": 2.513,
"Molecular Weight": 342.218,
"QED": 0.792401048561986
} | C12H12BrN3O2S | ['[1*]C(=O)CCC([6*])=O', '[14*]c1cccs1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1[nH]ncc1Br'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[14*]c1[nH]ncc1Br', ['8', '14']]] |
CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)cc1 | {
"ESOL (logS)": -7.985259999999999,
"LogP": 1.6730999999999996,
"Molecular Weight": 361.48500000000007,
"QED": 0.737907192921702
} | C15H23NO5S2 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[15*]C1CCS(=O)(=O)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CCS(=O)(=O)C1', ['5', '15']]] |
O=S(=O)(Cc1ccccc1)NC1c2ccccc2CC1O | {
"ESOL (logS)": -5.4624836000000005,
"LogP": 1.7643,
"Molecular Weight": 303.3830000000001,
"QED": 0.9043291233227729
} | C16H17NO3S | ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', '[5*]NC1c2ccccc2CC1O'] | [['[5*]NC1c2ccccc2CC1O', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(c1cccc(F)c1)N(Cc1ccccc1F)C1CC1 | {
"ESOL (logS)": -6.890163800000002,
"LogP": 3.769600000000003,
"Molecular Weight": 287.309,
"QED": 0.837938820756605
} | C17H15F2NO | ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCc1cc2ccccc2n1-c1nc(NCc2ccccc2)c2cccc(OC)c2n1 | {
"ESOL (logS)": -10.043515000000003,
"LogP": 5.756800000000005,
"Molecular Weight": 408.5050000000001,
"QED": 0.3882400659798858
} | C26H24N4O | ['[8*]CC', '[9*]n1c([14*])cc2ccccc21', '[14*]c1nc([14*])c2cccc([16*])c2n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[14*]c1nc([14*])c2cccc([16*])c2n1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cccc([16*])c2n1', ['5', '14']], ['[8*]CC', '[9*]n1c([14*])cc2ccccc21', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c([14*])cc2ccccc21', '[14*]c1nc([14*])c2cccc([... |
COc1ccc(Br)c(CNc2cnn(C(C)C)c2)c1 | {
"ESOL (logS)": -7.643912400000001,
"LogP": 3.8472000000000017,
"Molecular Weight": 324.22200000000004,
"QED": 0.9079592420361682
} | C14H18BrN3O | ['[3*]OC', '[16*]c1ccc(Br)c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1ccc(Br)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]C(C)C', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(Br)c([16*])c1', ['8', '16']]] |
CCn1c(=O)c2ccccc2c2cc(C(N)=O)ccc21 | {
"ESOL (logS)": -4.139365,
"LogP": 2.2735000000000003,
"Molecular Weight": 266.29999999999995,
"QED": 0.7230306473355974
} | C16H14N2O2 | ['[8*]CC', '[9*]n1c(=O)c2ccccc2c2cc([16*])ccc21', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[9*]n1c(=O)c2ccccc2c2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[9*]n1c(=O)c2ccccc2c2cc([16*])ccc21', ['8', '9']]] |
CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(OC)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 | {
"ESOL (logS)": -7.846762200000001,
"LogP": 1.4569999999999999,
"Molecular Weight": 414.33100000000024,
"QED": 0.27450403993605876
} | C14H18N6O9 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[3*]O/N=[N+](\\[O-])N1CCN([5*])CC1', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[N+](=O)[O-]', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O/N=[N+](\\[O-])N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O/N=[N+](\\[O-])N1CCN([5*])CC1', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[N+](=O)[O-]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[N+](=O)[O-]', ['3',... |
O=C1CCNc2ncccc2N1 | {
"ESOL (logS)": -1.0482069999999997,
"LogP": 0.8356999999999997,
"Molecular Weight": 163.18,
"QED": 0.5953960338253891
} | C8H9N3O | ['O=C1CCNc2ncccc2N1'] | [] |
O=C(Nc1ccc(F)cc1)N1CCN(c2cccc(O)c2)CC1 | {
"ESOL (logS)": -4.7629596,
"LogP": 2.8854000000000006,
"Molecular Weight": 315.34800000000007,
"QED": 0.8957859631330748
} | C17H18FN3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(O)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(O)c1', ['5', '16']]] |
CNC(=O)c1ccc2c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3ncc(Cl)s3)cnc2c1 | {
"ESOL (logS)": -9.154919200000002,
"LogP": 4.016200000000003,
"Molecular Weight": 473.9860000000001,
"QED": 0.562090917481039
} | C22H24ClN5O3S | ['[5*]NC', '[1*]C([6*])=O', '[9*]n1cnc2cc([16*])ccc2c1=O', '[1*]C(=O)[C@@H]([8*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[14*]c1ncc(Cl)s1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)[C@@H]([8*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(Cl)s1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1cnc2cc([16*])ccc2c1=O', ['6', '16']], ['[1*]C(=O)[C@@H]([8*])C[8*]', '[9*]n1cnc2cc([16*])ccc2c1=O', ['8', '9']], ['[1*]C(=O)[C@@H]([8*])C[8*]', '[15... |
NS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1 | {
"ESOL (logS)": -8.713458800000002,
"LogP": 3.5596000000000023,
"Molecular Weight": 438.53400000000005,
"QED": 0.47985635255716813
} | C21H18N4O3S2 | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cc([16*])c([14*])n1', '[14*]c1cccs1', ['14', '14... |
CN(CC(=O)OCc1ccc(Br)cc1)NC(=O)C[C@@H](N)CCN | {
"ESOL (logS)": -8.635668600000002,
"LogP": 0.5215000000000016,
"Molecular Weight": 387.2780000000002,
"QED": 0.42102543619571303
} | C15H23BrN4O3 | ['[1*]C(=O)CN(C)NC(=O)C[C@@H](N)CCN', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)CN(C)NC(=O)C[C@@H](N)CCN', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
COc1ccc(F)c(NC(=O)COc2ccc(F)cc2)c1 | {
"ESOL (logS)": -6.978534800000001,
"LogP": 2.9909000000000017,
"Molecular Weight": 293.26899999999995,
"QED": 0.9215782990749828
} | C15H13F2NO3 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']]] |
O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)c1cccc(F)c1 | {
"ESOL (logS)": -6.495215,
"LogP": 1.7597,
"Molecular Weight": 340.42,
"QED": 0.888108779984945
} | C16H21FN2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)C1CC1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
COC1CCC(CC(=O)Oc2cccc(F)c2F)CC1 | {
"ESOL (logS)": -6.547937400000002,
"LogP": 3.4655000000000022,
"Molecular Weight": 284.3020000000001,
"QED": 0.6271252437589201
} | C15H18F2O3 | ['[3*]OC', '[15*]C1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[16*]c1cccc(F)c1F'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc(F)c1F', ['3', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
COc1ccccc1N1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 | {
"ESOL (logS)": -8.960274600000002,
"LogP": 4.1856000000000035,
"Molecular Weight": 393.44300000000015,
"QED": 0.4619889249858645
} | C22H23N3O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccccc1[N+](=O)[O-]', ['14', '16']]] |
CCCCCCNC(=N)NC(=N)NCCCCCCCCCCNC(=N)NC(=N)NCCCCCC | {
"ESOL (logS)": -20.473607200000004,
"LogP": 4.544480000000004,
"Molecular Weight": 508.80400000000037,
"QED": 0.061985404226265306
} | C26H56N10 | ['[4*]CCCCCC', '[5*]NC(=N)NC(=N)N[5*]', '[4*]CCCCCCCCCC[4*]', '[5*]NC(=N)NC(=N)N[5*]', '[4*]CCCCCC'] | [['[4*]CCCCCC', '[5*]NC(=N)NC(=N)N[5*]', ['4', '5']], ['[4*]CCCCCCCCCC[4*]', '[5*]NC(=N)NC(=N)N[5*]', ['4', '5']], ['[4*]CCCCCCCCCC[4*]', '[5*]NC(=N)NC(=N)N[5*]', ['4', '5']], ['[4*]CCCCCC', '[5*]NC(=N)NC(=N)N[5*]', ['4', '5']]] |
COc1ccccc1C[C@H](C)[NH2+][C@@H]1CC(C)(C)OC1(C)C | {
"ESOL (logS)": -6.752637600000001,
"LogP": 2.5357000000000003,
"Molecular Weight": 292.44300000000004,
"QED": 0.9049056023157745
} | C18H30NO2+ | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*][C@@H](C)C[8*]', '[5*][NH2+][5*]', '[15*][C@@H]1CC(C)(C)OC1(C)C'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*][C@@H](C)C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@@H]1CC(C)(C)OC1(C)C', ['5', '15']], ['[4*][C@@H](C)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccco1 | {
"ESOL (logS)": -7.565503200000002,
"LogP": 3.4718000000000018,
"Molecular Weight": 360.36600000000004,
"QED": 0.7291137107118859
} | C17H13FN2O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[16*]c1ccccc1F', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
Cc1nn(C)c(NC(=O)c2ccnc(OC3CCC3)c2)c1C | {
"ESOL (logS)": -5.914034600000001,
"LogP": 2.615540000000001,
"Molecular Weight": 300.3620000000001,
"QED": 0.9420601029795131
} | C16H20N4O2 | ['[14*]c1c(C)c(C)nn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[5*]N[5*]', '[14*]c1c(C)c(C)nn1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']]] |
Cn1cnc2c(Nc3ccc(F)cc3)nc(NCCO)nc21 | {
"ESOL (logS)": -5.7939666,
"LogP": 1.6501999999999994,
"Molecular Weight": 302.31300000000005,
"QED": 0.6640286565741305
} | C14H15FN6O | ['[14*]c1nc([14*])c2ncn(C)c2n1', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]CCO'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ncn(C)c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ncn(C)c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
COC(C(=O)NC(C)c1ccc2c(c1)NC(=O)CO2)c1ccccc1 | {
"ESOL (logS)": -6.881261800000001,
"LogP": 2.5824000000000007,
"Molecular Weight": 340.3790000000001,
"QED": 0.8770195342867714
} | C19H20N2O4 | ['[3*]OC', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc2c(c1)NC(=O)CO2', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])[8*]', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)NC(=O)CO2', ['8', '16']]] |
CCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(S(=O)(=O)c5ccc(C(F)(F)F)cc5)CC4)cc3)oc2c1 | {
"ESOL (logS)": -12.800028600000005,
"LogP": 6.039700000000006,
"Molecular Weight": 585.6480000000001,
"QED": 0.23494909979054318
} | C30H30F3N3O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1cc2ccc([16*])cc2o1', '[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1cc2ccc([16*])cc2o1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1cc2ccc([16*])... |
CCOC(=O)c1cnc2cc(Cl)c3ccccc3n2c1=O | {
"ESOL (logS)": -4.553859400000002,
"LogP": 2.6778000000000013,
"Molecular Weight": 302.7170000000001,
"QED": 0.5392167568347319
} | C15H11ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cnc2cc(Cl)c3ccccc3n2c1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cnc2cc(Cl)c3ccccc3n2c1=O', ['6', '16']]] |
COCCn1c(SCC(O)CO)nc2ccccc21 | {
"ESOL (logS)": -6.953303,
"LogP": 1.128,
"Molecular Weight": 282.365,
"QED": 0.7451580627904492
} | C13H18N2O3S | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', '[11*]S[11*]', '[4*]CC(O)CO'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC(O)CO', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc21', ['11', '14']]] |
CCOC(=O)CCNC(=O)C1CCCN(S(C)(=O)=O)C1 | {
"ESOL (logS)": -5.611842800000001,
"LogP": -0.2725999999999982,
"Molecular Weight": 306.38400000000007,
"QED": 0.6817897164287
} | C12H22N2O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CC(C)(C)CCNC(=O)NCCNC(=O)c1cccs1 | {
"ESOL (logS)": -7.1224077999999995,
"LogP": 2.2132999999999994,
"Molecular Weight": 297.424,
"QED": 0.7045981277518776
} | C14H23N3O2S | ['[4*]CCC(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
COc1ccc(C(CCNCc2ccc(OC)c(OC)c2)CCC(C)C)cc1 | {
"ESOL (logS)": -14.190020600000004,
"LogP": 5.412100000000005,
"Molecular Weight": 385.5480000000002,
"QED": 0.49582830987233056
} | C24H35NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CCC([8*])CCC(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC([8*])CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC([8*])CCC(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4... |
CS(=O)(=O)c1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)sc2c1 | {
"ESOL (logS)": -7.5129746000000015,
"LogP": 2.765600000000001,
"Molecular Weight": 444.94300000000015,
"QED": 0.6473718698041423
} | C16H13ClN2O5S3 | ['[14*]c1nc2ccc(S(C)(=O)=O)cc2s1', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C(=O)CS(=O)(=O)c1ccc(Cl)cc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(S(C)(=O)=O)cc2s1', ['5', '14']]] |
Oc1cc(Nc2cccnc2)cc(-c2ccnc3ccccc23)c1 | {
"ESOL (logS)": -6.596812000000002,
"LogP": 4.746000000000003,
"Molecular Weight": 313.36,
"QED": 0.5730427469612739
} | C20H15N3O | ['[16*]c1cc([16*])cc(O)c1', '[5*]N[5*]', '[16*]c1cccnc1', '[16*]c1ccnc2ccccc12'] | [['[5*]N[5*]', '[16*]c1cc([16*])cc(O)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[16*]c1cc([16*])cc(O)c1', '[16*]c1ccnc2ccccc12', ['16', '16']]] |
C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)N2CCNCC2)C(=O)CN1S(=O)(=O)c1ccccn1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -9.198436000000004,
"LogP": 1.5055000000000034,
"Molecular Weight": 648.7050000000004,
"QED": 0.3412146723744343
} | C27H39F3N6O7S | ['[5*]N1CC(=O)[C@@H]([15*])CC[C@H]1C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCNCC1', '[12*]S(=O)(=O)c1ccccn1', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCNCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC(=O)[C@@H]([15*])CC[C@H]1C', '[12*]S(=O)(=O)c1ccccn1', ['5', '12']], ['[5*]N[5*]', '[5*]N1CC(=O)[C@@H]([... |
CCOC(=O)c1ccsc1NC(=O)c1c(F)cccc1F | {
"ESOL (logS)": -6.576954800000001,
"LogP": 3.455300000000002,
"Molecular Weight": 311.30899999999997,
"QED": 0.8798713010121109
} | C14H11F2NO3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
CC(C)C(=O)NC1CCN(c2ccccc2C(=O)N(C)C(C)C)CC1 | {
"ESOL (logS)": -7.250059400000003,
"LogP": 2.908000000000002,
"Molecular Weight": 345.48700000000014,
"QED": 0.8926400870903787
} | C20H31N3O2 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
C[C@@H](CNC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1)c1ccc(F)cc1F | {
"ESOL (logS)": -6.2026012,
"LogP": 1.4330999999999998,
"Molecular Weight": 326.411,
"QED": 0.7531480263944798
} | C17H26F2N3O+ | ['[4*]C[C@@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])C1', '[5*][NH+](C)C', '[16*]c1ccc(F)cc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])C1', ['5', '15']], ['[5*][NH+](C)C', '[15*][C@@H]1CC[C@H]([15*])C1', ['5', '15']], ['[4*]C[C@@H]([8*])C', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
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