smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(c1ccc(-n2ccnn2)cc1)N1CCc2ccc(Cl)cc2C1 | {
"ESOL (logS)": -5.1216436000000005,
"LogP": 3.119200000000002,
"Molecular Weight": 338.79800000000006,
"QED": 0.7210630531194988
} | C18H15ClN4O | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1', '[5*]N1CCc2ccc(Cl)cc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccc(Cl)cc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1nc(-c2ccc(N)cn2)nc(O)c1F | {
"ESOL (logS)": -2.2858529999999995,
"LogP": 1.27392,
"Molecular Weight": 220.207,
"QED": 0.7555482257946682
} | C10H9FN4O | ['[14*]c1nc(C)c(F)c(O)n1', '[14*]c1ccc(N)cn1'] | [['[14*]c1nc(C)c(F)c(O)n1', '[14*]c1ccc(N)cn1', ['14', '14']]] |
CN(C)S(=O)(=O)c1ccc2c(c1O)OC(C)(C)C2 | {
"ESOL (logS)": -3.5265756000000006,
"LogP": 1.3560000000000003,
"Molecular Weight": 271.338,
"QED": 0.8815576922856568
} | C12H17NO4S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc2c(c1O)OC(C)(C)C2'] | [['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc2c(c1O)OC(C)(C)C2', ['5', '12']]] |
CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H](O[N+](=O)[O-])C[C@]2(C)C(=O)CC[C@@H]12 | {
"ESOL (logS)": -6.010168000000003,
"LogP": 3.223900000000002,
"Molecular Weight": 373.4050000000002,
"QED": 0.3492969187784632
} | C20H23NO6 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CCc3cc([16*])ccc3[C@H]21', '[3*]O[N+](=O)[O-]'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[N+](=O)[O-]', '[15*][C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CCc3cc([16*])ccc3[C@H]21', ['3', '15']], ['[3*]O[3*]', '[15*][C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CCc3cc([16*])ccc3[C@H]21', ['3', '16']]] |
CCCCN(CC)c1nc2c(s1)C(=O)CCC2 | {
"ESOL (logS)": -6.912529600000001,
"LogP": 3.2885000000000018,
"Molecular Weight": 252.38299999999995,
"QED": 0.8059420657328602
} | C13H20N2OS | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1nc2c(s1)C(=O)CCC2'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2c(s1)C(=O)CCC2', ['5', '14']]] |
CCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12 | {
"ESOL (logS)": -6.2926240000000035,
"LogP": 4.889600000000005,
"Molecular Weight": 326.48,
"QED": 0.7238026118998017
} | C22H30O2 | ['[8*]CCC', '[15*][C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12'] | [['[8*]CCC', '[15*][C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12', ['8', '15']]] |
COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@]34C)C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O | {
"ESOL (logS)": -10.554536600000006,
"LogP": 2.9186000000000036,
"Molecular Weight": 809.0030000000006,
"QED": 0.11177415175412184
} | C43H68O14 | ['[3*]OC', '[1*]C([6*])=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]([15*])[C@H]1O', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[6*]C(=O)O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C... |
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC1CCCc2ccccc21)C(C)O)C(C)C | {
"ESOL (logS)": -9.022438000000003,
"LogP": 0.7945000000000026,
"Molecular Weight": 432.56500000000017,
"QED": 0.3953441561975764
} | C23H36N4O4 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)O', '[5*]NC1CCCc2ccccc21'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)O', '[5*]NC1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]NC', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)O', '[5*... |
CN(C[C@H](O)C1CC1)c1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-] | {
"ESOL (logS)": -7.498703600000002,
"LogP": 3.4741000000000026,
"Molecular Weight": 338.7130000000001,
"QED": 0.6591087984277518
} | C13H14ClF3N2O3 | ['[5*]N([5*])C', '[4*]C[C@@H]([8*])O', '[15*]C1CC1', '[16*]c1cc([N+](=O)[O-])c([16*])cc1Cl', '[8*]C(F)(F)F'] | [['[4*]C[C@@H]([8*])O', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1cc([N+](=O)[O-])c([16*])cc1Cl', ['5', '16']], ['[4*]C[C@@H]([8*])O', '[15*]C1CC1', ['8', '15']], ['[8*]C(F)(F)F', '[16*]c1cc([N+](=O)[O-])c([16*])cc1Cl', ['8', '16']]] |
CCCn1cc2c(nc(NC(=O)NC(C)(C)C)n3nc(-c4ccco4)nc23)n1 | {
"ESOL (logS)": -6.441373600000002,
"LogP": 3.064000000000001,
"Molecular Weight": 382.4280000000001,
"QED": 0.5604031268267229
} | C18H22N8O2 | ['[8*]CCC', '[9*]n1cc2c(nc([14*])n3nc([14*])nc23)n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)(C)C', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc2c(nc([14*])n3nc([14*])nc23)n1', ['5', '14']], ['[8*]CCC', '[9*]n1cc2c(nc([14*])n3nc([14*])nc23)n1', ['8', '9']], ['[9*]n1cc2c(nc([14*])n3nc([14*])nc23)n1', '[14*]c1... |
COc1ccc(CCNc2nc3c(-c4cccc(C(F)(F)F)c4)nnn3c3ccccc23)cc1OC | {
"ESOL (logS)": -11.101744800000004,
"LogP": 5.635100000000005,
"Molecular Weight": 493.48900000000015,
"QED": 0.3166332532725362
} | C26H22F3N5O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1nc2c([14*])nnn2c2ccccc12', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c([14*])nnn2c2ccccc12', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['... |
Cc1cn(-c2ccc3n(c2=O)CC2CCC(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)N2C3=O)cn1 | {
"ESOL (logS)": -7.798713200000003,
"LogP": 4.609520000000004,
"Molecular Weight": 510.43800000000005,
"QED": 0.4839941289585042
} | C24H20F6N4O2 | ['[9*]n1cnc(C)c1', '[13*]C1CCC2Cn3c(ccc([16*])c3=O)C(=O)N12', '[8*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[8*]C[8*]', '[13*]C1CCC2Cn3c(ccc([16*])c3=O)C(=O)N12', ['8', '13']], ['[8*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[9*]n1cnc(C)c1', '[13*]C1CCC2Cn3c(ccc([16*])c3=O)C(=O)N12', ['9... |
O=C(NCC1Cn2c(-c3ccccc3)cnc2CO1)c1cnccn1 | {
"ESOL (logS)": -5.4686824000000005,
"LogP": 1.6688999999999996,
"Molecular Weight": 335.3670000000001,
"QED": 0.7841647968397711
} | C18H17N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1Cn2c([14*])cnc2CO1', '[16*]c1ccccc1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]C[8*]', '[13*]C1Cn2c([14*])cnc2CO1', ['8', '13']], ['[13*]C1Cn2c([14*])cnc2CO1', '[16*]c1ccccc1', ['14', '16']]] |
CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nnnn21 | {
"ESOL (logS)": -7.297905400000002,
"LogP": 4.378600000000002,
"Molecular Weight": 453.1270000000001,
"QED": 0.591042955538318
} | C17H12BrCl2N5O | ['[8*]CC1(C)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nnnn21', '[16*]c1ccc(Br)cc1'] | [['[8*]CC1(C)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nnnn21', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
Cc1cc(-c2nnc(CCC(=O)NCCc3cccs3)o2)no1 | {
"ESOL (logS)": -8.0559796,
"LogP": 2.3860200000000003,
"Molecular Weight": 332.38500000000005,
"QED": 0.7137201354128387
} | C15H16N4O3S | ['[14*]c1cc(C)on1', '[14*]c1nnc([14*])o1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[14*]c1cc(C)on1', '[14*]c1nnc([14*])o1', ['14', '14']]] |
CCc1cc(NCCn2nc(C)nc2C)n2nccc2n1 | {
"ESOL (logS)": -5.7968492000000005,
"LogP": 1.61214,
"Molecular Weight": 285.355,
"QED": 0.7707573645833647
} | C14H19N7 | ['[8*]CC', '[14*]c1cc([14*])n2nccc2n1', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1nc(C)nc1C'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n2nccc2n1', ['5', '14']], ['[4*]CC[8*]', '[9*]n1nc(C)nc1C', ['8', '9']], ['[8*]CC', '[14*]c1cc([14*])n2nccc2n1', ['8', '14']]] |
COCCN(Cc1nccs1)C(=O)Nc1ccc[nH]c1=O | {
"ESOL (logS)": -6.6823476,
"LogP": 1.5118999999999998,
"Molecular Weight": 308.36300000000006,
"QED": 0.8465771773154712
} | C13H16N4O3S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nccs1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc[nH]c1=O'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc[nH]c1=O', ['5', '16']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
Clc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -7.3819912000000025,
"LogP": 4.265700000000003,
"Molecular Weight": 326.8710000000001,
"QED": 0.8277339206498061
} | C20H23ClN2 | ['[16*]c1ccc(Cl)cc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[15*][C@H]1C[C@@H]1[15*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[4*]C[8*]', '[15*][C@H]1C[C@@H]1[15*]', ['8', '15']], ['[15*][C@H]1C[C@@H]1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O | {
"ESOL (logS)": -8.142191200000001,
"LogP": 0.07760000000000083,
"Molecular Weight": 363.43600000000015,
"QED": 0.4531063265222041
} | C14H25N3O6S | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[4*][C@@H](CC(=O)O)C(N)=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CC(=O)O)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H... |
Nc1nc(O)c2ncn(CSC(CO)CO)c2n1 | {
"ESOL (logS)": -3.8336124,
"LogP": -0.8420000000000001,
"Molecular Weight": 271.30199999999996,
"QED": 0.5533677901798775
} | C9H13N5O3S | ['[9*]n1cnc2c(O)nc(N)nc21', '[8*]CS[11*]', '[4*]C(CO)CO'] | [['[4*]C(CO)CO', '[8*]CS[11*]', ['4', '11']], ['[8*]CS[11*]', '[9*]n1cnc2c(O)nc(N)nc21', ['8', '9']]] |
C#CCCNC(=O)c1cc(-c2ccccc2OC)nn1C | {
"ESOL (logS)": -6.1313962,
"LogP": 1.8487999999999998,
"Molecular Weight": 283.331,
"QED": 0.672765720094808
} | C16H17N3O2 | ['[4*]CCC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[14*]c1cc([14*])n(C)n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -12.183490800000005,
"LogP": 4.767400000000004,
"Molecular Weight": 517.4240000000004,
"QED": 0.25098492360486235
} | C24H29BrN4O4 | ['[4*]C([8*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[4*]C([8*])CC(N)=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1'... |
CCC1CSC(Nc2ccc(C(=O)/C=C/c3cccc(C)c3)cc2)=N1 | {
"ESOL (logS)": -8.649204000000003,
"LogP": 5.184420000000004,
"Molecular Weight": 350.4870000000001,
"QED": 0.5962408384231624
} | C21H22N2OS | ['[8*]CC', '[5*]NC1=NC([13*])CS1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[7*]=Cc1cccc(C)c1'] | [['[5*]NC1=NC([13*])CS1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1cccc(C)c1', ['7', '7']], ['[8*]CC', '[5*]NC1=NC([13*])CS1', ['8', '13']]] |
OC(CC1CCCCN1)c1cc2ccc(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc12 | {
"ESOL (logS)": -8.875355600000002,
"LogP": 6.884200000000004,
"Molecular Weight": 442.3080000000001,
"QED": 0.43348381038676687
} | C22H20Cl2F3NO | ['[8*]CC([8*])O', '[13*]C1CCCCN1', '[16*]c1ccc2c([16*])cc3ccc(Cl)c(Cl)c3c2c1', '[8*]C(F)(F)F'] | [['[8*]CC([8*])O', '[13*]C1CCCCN1', ['8', '13']], ['[8*]CC([8*])O', '[16*]c1ccc2c([16*])cc3ccc(Cl)c(Cl)c3c2c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc2c([16*])cc3ccc(Cl)c(Cl)c3c2c1', ['8', '16']]] |
O=C(C[n+]1ccccc1)N/N=C/c1c(F)cccc1Cl.[Cl-] | {
"ESOL (logS)": -3.9568458000000004,
"LogP": -1.079099999999999,
"Molecular Weight": 328.174,
"QED": 0.43327874383521847
} | C14H12Cl2FN3O | ['O=C(C[n+]1ccccc1)N/N=C/c1c(F)cccc1Cl', '[Cl-]'] | [] |
CCOP(=O)(O)CCCNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1 | {
"ESOL (logS)": -10.241976400000002,
"LogP": 1.5623999999999996,
"Molecular Weight": 474.4620000000002,
"QED": 0.2470012382521558
} | C20H27N8O4P | ['[4*]CC', '[3*]OP(=O)(O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cnc2nc(N)nc(N)c2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O)CCC[4*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1... |
CCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | {
"ESOL (logS)": -11.5233022,
"LogP": 0.9028999999999996,
"Molecular Weight": 347.496,
"QED": 0.370047307747465
} | C18H37NO5 | ['[4*]CCCCCCC', '[3*]O[3*]', '[4*]CCCCC[4*]', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', '[8*]CO'] | [['[3*]O[3*]', '[4*]CCCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCC[4*]', ['3', '4']], ['[4*]CCCCC[4*]', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', ['8', '13']]] |
CN(C)c1nc(Cc2ccccc2)nc2[nH]c3cc(-c4nnn(C)n4)ccc3c12 | {
"ESOL (logS)": -6.519363400000001,
"LogP": 2.958400000000001,
"Molecular Weight": 384.4470000000001,
"QED": 0.512476903420502
} | C21H20N8 | ['[5*]N(C)C', '[14*]c1nc([14*])c2c(n1)[nH]c1cc([16*])ccc12', '[8*]C[8*]', '[16*]c1ccccc1', '[14*]c1nnn(C)n1'] | [['[5*]N(C)C', '[14*]c1nc([14*])c2c(n1)[nH]c1cc([16*])ccc12', ['5', '14']], ['[8*]C[8*]', '[14*]c1nc([14*])c2c(n1)[nH]c1cc([16*])ccc12', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nnn(C)n1', '[14*]c1nc([14*])c2c(n1)[nH]c1cc([16*])ccc12', ['14', '16']]] |
Clc1ccc2c(N/N=C/c3cccc(Br)c3)ccnc2c1 | {
"ESOL (logS)": -7.242901400000001,
"LogP": 5.096700000000002,
"Molecular Weight": 360.64200000000005,
"QED": 0.5211769625628946
} | C16H11BrClN3 | ['Clc1ccc2c(N/N=C/c3cccc(Br)c3)ccnc2c1'] | [] |
COc1ccc(-c2cnnc(N)c2C(N)=O)cc1F | {
"ESOL (logS)": -3.8365247999999994,
"LogP": 0.9723999999999999,
"Molecular Weight": 262.24399999999997,
"QED": 0.8572485477933752
} | C12H11FN4O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[16*]c1cnnc(N)c1[16*]', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1cnnc(N)c1[16*]', ['6', '16']], ['[16*]c1ccc([16*])c(F)c1', '[16*]c1cnnc(N)c1[16*]', ['16', '16']]] |
Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)C2=O)c(C)n1 | {
"ESOL (logS)": -5.746545000000001,
"LogP": 2.8871400000000014,
"Molecular Weight": 343.8140000000001,
"QED": 0.9316855829471945
} | C18H18ClN3O2 | ['[16*]c1ccc(C)nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[10*]N1CCC([15*])C1=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1C', ['6', '16']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccccc1Cl', ['10', '16']]] |
Cc1ccc(C(=O)NCc2cccc3ccccc23)c(=O)[nH]1 | {
"ESOL (logS)": -5.3514032,
"LogP": 2.7665200000000008,
"Molecular Weight": 292.3380000000001,
"QED": 0.7794496104366069
} | C18H16N2O2 | ['[16*]c1ccc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)[nH]c1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
Cc1cccc(C(=O)NC(C)C(=O)N2CCc3sccc3C2)c1 | {
"ESOL (logS)": -5.570933000000002,
"LogP": 2.7597200000000015,
"Molecular Weight": 328.43700000000007,
"QED": 0.9417228060007257
} | C18H20N2O2S | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCc2sccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCc2sccc2C1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']]] |
O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cc3c(cc12)OCCO3 | {
"ESOL (logS)": -5.413383000000001,
"LogP": 2.581800000000001,
"Molecular Weight": 342.39500000000015,
"QED": 0.8688397066637218
} | C19H22N2O4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[15*]C12CCN(CC1)CC2', '[16*]c1c[nH]c2cc3c(cc12)OCCO3'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cc3c(cc12)OCCO3', ['6', '16']], ['[4*]C[8*]', '[15*]C12CCN(CC1)CC2', ['8', '15']]] |
COC(=O)N1CC2(C1)CS(=O)(=Nc1cc(C)c3c(Nc4ccc(F)cc4O[C@H](C)C(=O)NCC(F)(F)F)ncnc3c1)C2 | {
"ESOL (logS)": -10.969004000000002,
"LogP": 4.448220000000004,
"Molecular Weight": 624.6170000000001,
"QED": 0.3685531566356198
} | C27H28F4N6O5S | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CC2(C1)CS(=O)(=Nc1cc(C)c3c([14*])ncnc3c1)C2', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC2(C1)CS(=O)(=Nc1cc(C)c3c([14*])ncnc3c1)C2', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', ... |
O=C(Nc1ccccc1F)c1nccn1-c1ccccc1 | {
"ESOL (logS)": -5.596129000000001,
"LogP": 3.263700000000002,
"Molecular Weight": 281.28999999999996,
"QED": 0.800618072333751
} | C16H12FN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1F', '[9*]n1ccnc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ccnc1[14*]', ['6', '14']], ['[9*]n1ccnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
Cc1nc(N(C)C)sc1CN1CCNC(=O)C1c1ccccc1 | {
"ESOL (logS)": -5.832923999999999,
"LogP": 2.190619999999999,
"Molecular Weight": 330.457,
"QED": 0.9335080413856129
} | C17H22N4OS | ['[14*]c1nc(C)c([14*])s1', '[5*]N(C)C', '[4*]C[8*]', '[5*]N1CCNC(=O)C1[13*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[5*]N1CCNC(=O)C1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
O=C(O)c1ccc2c(c1)nc(-c1ccccc1)n2C1CCCCC1 | {
"ESOL (logS)": -6.873651400000003,
"LogP": 4.906700000000003,
"Molecular Weight": 320.3920000000002,
"QED": 0.7459622921734254
} | C20H20N2O2 | ['[6*]C(=O)O', '[9*]n1c([14*])nc2cc([16*])ccc21', '[16*]c1ccccc1', '[15*]C1CCCCC1'] | [['[6*]C(=O)O', '[9*]n1c([14*])nc2cc([16*])ccc21', ['6', '16']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[15*]C1CCCCC1', ['9', '15']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(/C(=N/O)N2CCN(c3ccc(F)cc3)CC2)c(Oc2ccc(F)cc2)n1 | {
"ESOL (logS)": -7.819263800000003,
"LogP": 4.4185200000000036,
"Molecular Weight": 424.4510000000002,
"QED": 0.29083970966989964
} | C23H22F2N4O2 | ['[5*]N1CCN(/C(=N\\O)c2ccc(C)nc2[14*])CC1', '[16*]c1ccc(F)cc1', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[5*]N1CCN(/C(=N\\O)c2ccc(C)nc2[14*])CC1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[5*]N1CCN(/C(=N\\O)c2ccc(C)nc2[14*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']]] |
O=C(NCCn1cc[nH+]c1)c1ccc(=O)[nH]c1 | {
"ESOL (logS)": -3.5510712,
"LogP": -0.5795000000000006,
"Molecular Weight": 233.25100000000003,
"QED": 0.7404943917446173
} | C11H13N4O2+ | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cc[nH+]c1', '[16*]c1ccc(=O)[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc[nH+]c1', ['8', '9']]] |
COc1ccc(/C=C/C(=O)O/N=C/c2cccs2)cc1OC | {
"ESOL (logS)": -7.965823200000001,
"LogP": 3.355800000000002,
"Molecular Weight": 317.36600000000004,
"QED": 0.3547006911345717
} | C16H15NO4S | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O/N=C/c1cccs1', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[3*]O/N=C/c1cccs1', ['1', '3']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', ['7', '7']]] |
O=C(O)c1cccc(Oc2cnc(NC(=O)C(O[C@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1 | {
"ESOL (logS)": -12.445213400000004,
"LogP": 4.055000000000003,
"Molecular Weight": 544.6070000000003,
"QED": 0.3864902967050233
} | C25H24N2O8S2 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[14*]c1cnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[3*]O[3*]', '[15*][C@H]1CCOC1', '[16*]c1ccc(S(=O)(=O)C2CC2)cc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cnc([14*])s1', ['3', '14']], ['[3*]O[3*]', '[15*][C@H]1CCOC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[6*]C(=O)O', ... |
CCCC(=O)Nc1sc(C(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1C(=O)OC | {
"ESOL (logS)": -9.297277000000003,
"LogP": 3.7422200000000023,
"Molecular Weight": 405.4320000000002,
"QED": 0.4102083608046733
} | C18H19N3O6S | ['[1*]C(=O)CCC', '[5*]N[5*]', '[14*]c1sc([14*])c(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc([14*])c(C)c1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc([14*])c(C)c1[16*]', ['6', '14']], ['[1*]C([6... |
COc1cc(/C=N\NC(=O)c2ccc(-c3ccccc3)cc2)cc(Br)c1O | {
"ESOL (logS)": -8.675094400000003,
"LogP": 4.594200000000003,
"Molecular Weight": 425.2820000000001,
"QED": 0.46402931176865864
} | C21H17BrN2O3 | ['[3*]OC', '[6*]C(=O)N/N=C\\c1cc([16*])c(O)c(Br)c1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[3*]OC', '[6*]C(=O)N/N=C\\c1cc([16*])c(O)c(Br)c1', ['3', '16']], ['[6*]C(=O)N/N=C\\c1cc([16*])c(O)c(Br)c1', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
NCCCCN(Cc1ncccc1Cl)C[C@H]1Cc2ccccc2CN1 | {
"ESOL (logS)": -9.473237400000002,
"LogP": 2.990400000000001,
"Molecular Weight": 358.9170000000001,
"QED": 0.712173099278548
} | C20H27ClN4 | ['[4*]CCCCN', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ncccc1Cl', '[4*]C[8*]', '[13*][C@H]1Cc2ccccc2CN1'] | [['[4*]CCCCN', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1Cc2ccccc2CN1', ['8', '13']], ['[4*]C[8*]', '[14*]c1ncccc1Cl', ['8', '14']]] |
COc1ccc(F)c(-c2ccc(COc3cccc([C@H](C)CC(=O)O)c3)cc2C(C)(C)C)c1 | {
"ESOL (logS)": -12.671690000000005,
"LogP": 6.956000000000007,
"Molecular Weight": 450.55000000000024,
"QED": 0.4031579038180367
} | C28H31FO4 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*][C@H](C)CC(=O)O', '[8*]C(C)(C)C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*][C@H](C)CC(=O)O', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', ... |
COc1ccccc1NC[C@H]1CCCN(S(C)(=O)=O)C1 | {
"ESOL (logS)": -6.1807106,
"LogP": 1.7787,
"Molecular Weight": 298.408,
"QED": 0.8999907985956256
} | C14H22N2O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC[C@H]([15*])C1', '[12*]S(C)(=O)=O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC[C@H]([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCC[C@H]([15*])C1', ['8', '15']]] |
Cc1cc([N+](=O)[O-])ccc1OP(=O)(O)O | {
"ESOL (logS)": -3.9753928,
"LogP": 1.37472,
"Molecular Weight": 233.11599999999999,
"QED": 0.46311372082201313
} | C7H8NO6P | ['[16*]c1ccc([N+](=O)[O-])cc1C', '[3*]OP(=O)(O)O'] | [['[3*]OP(=O)(O)O', '[16*]c1ccc([N+](=O)[O-])cc1C', ['3', '16']]] |
COc1ccc(N)c2c(C(=O)Nc3ccc(F)cc3F)nccc12 | {
"ESOL (logS)": -5.8200402,
"LogP": 3.3561000000000005,
"Molecular Weight": 329.30600000000004,
"QED": 0.7224736584186273
} | C17H13F2N3O2 | ['[3*]OC', '[14*]c1nccc2c([16*])ccc(N)c12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nccc2c([16*])ccc(N)c12', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nccc2c([16*])ccc(N)c12', ['6', '14']]] |
Cc1ccccc1NC(=O)NCC(O)c1ccc(F)cc1 | {
"ESOL (logS)": -6.140805,
"LogP": 2.9892200000000004,
"Molecular Weight": 288.322,
"QED": 0.8096349215672027
} | C16H17FN2O2 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC1CCN(C(=O)Nc2ccc(F)c(F)c2F)CC1 | {
"ESOL (logS)": -4.2577250000000015,
"LogP": 3.367700000000002,
"Molecular Weight": 272.27000000000004,
"QED": 0.7809981390546025
} | C13H15F3N2O | ['[5*]N1CCC(C)CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F'] | [['[1*]C([1*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F', ['5', '16']]] |
COc1ccc(Br)cc1/C=C\C(=O)NCc1cccnc1 | {
"ESOL (logS)": -7.433563400000002,
"LogP": 3.1823000000000006,
"Molecular Weight": 347.2120000000001,
"QED": 0.8455617161965906
} | C16H15BrN2O2 | ['[3*]OC', '[7*]=Cc1cc(Br)ccc1[16*]', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1cc(Br)ccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=Cc1cc(Br)ccc1[16*]', '[1*]C(=O)C=[7*]', ['7', '7']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1cc(Cl)ccc1NC(=O)c1cc2c(nc1N)CCC2 | {
"ESOL (logS)": -4.981988000000001,
"LogP": 3.366620000000001,
"Molecular Weight": 301.7770000000001,
"QED": 0.8933756725403104
} | C16H16ClN3O | ['[16*]c1ccc(Cl)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2c(nc1N)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2c(nc1N)CCC2', ['6', '16']]] |
CCC(C)NC(=O)COc1ccccc1Br | {
"ESOL (logS)": -6.844085800000001,
"LogP": 2.7426000000000013,
"Molecular Weight": 286.169,
"QED": 0.9034980438992318
} | C12H16BrNO2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1Br'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Br', ['3', '16']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']]] |
C[C@@H](C(=O)[O-])[NH+]1CCc2n[nH]c(C(c3ccccc3)c3ccccc3)c2C1 | {
"ESOL (logS)": -5.872618000000003,
"LogP": 0.6693000000000018,
"Molecular Weight": 361.44500000000016,
"QED": 0.7015578203878862
} | C22H23N3O2 | ['[4*][C@@H](C)C(=O)[O-]', '[5*][NH+]1CCc2n[nH]c([14*])c2C1', '[8*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*][C@@H](C)C(=O)[O-]', '[5*][NH+]1CCc2n[nH]c([14*])c2C1', ['4', '5']], ['[8*]C([8*])[8*]', '[5*][NH+]1CCc2n[nH]c([14*])c2C1', ['8', '14']], ['[8*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C)C1CCC(CI)(N=[N+]=[N-])CC1 | {
"ESOL (logS)": -6.210761200000002,
"LogP": 4.706800000000004,
"Molecular Weight": 321.2060000000001,
"QED": 0.2325389278721471
} | C11H20IN3 | ['[8*]C(C)(C)C', '[15*]C1CCC([15*])(N=[N+]=[N-])CC1', '[8*]CI'] | [['[8*]C(C)(C)C', '[15*]C1CCC([15*])(N=[N+]=[N-])CC1', ['8', '15']], ['[8*]CI', '[15*]C1CCC([15*])(N=[N+]=[N-])CC1', ['8', '15']]] |
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(OCC#N)c(OC)c1 | {
"ESOL (logS)": -10.893416000000004,
"LogP": 3.3761800000000024,
"Molecular Weight": 429.42300000000023,
"QED": 0.6173602747004162
} | C22H21F2N3O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(F)cccc1F', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC#N', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*... |
CSCCC[NH2+][C@@H]1CS[C@H](C)C1 | {
"ESOL (logS)": -5.3757269999999995,
"LogP": 1.1969,
"Molecular Weight": 206.4,
"QED": 0.6806757539858748
} | C9H20NS2+ | ['[11*]SC', '[4*]CCC[4*]', '[5*][NH2+][5*]', '[15*][C@@H]1CS[C@H](C)C1'] | [['[4*]CCC[4*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CCC[4*]', '[11*]SC', ['4', '11']], ['[5*][NH2+][5*]', '[15*][C@@H]1CS[C@H](C)C1', ['5', '15']]] |
COc1ccc(NC(=O)c2ncoc2-c2ccc(C)o2)cc1Cl | {
"ESOL (logS)": -7.086118200000001,
"LogP": 4.157320000000002,
"Molecular Weight": 332.74300000000005,
"QED": 0.7758839035348533
} | C16H13ClN2O4 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncoc1[14*]', '[14*]c1ccc(C)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', ['6', '14']], ['[14*]c1ncoc1[14*]', '[14*]c1ccc(C)o1', ['14', '14']]] |
O=C(c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2)N1CCCC1 | {
"ESOL (logS)": -7.928803000000003,
"LogP": 5.373300000000004,
"Molecular Weight": 432.5200000000002,
"QED": 0.5584604631441044
} | C25H21FN2O2S | ['[1*]C([6*])=O', '[8*]CN1C(=O)c2ccccc2Sc2ccc([16*])cc21', '[16*]c1cccc(F)c1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[8*]CN1C(=O)c2ccccc2Sc2ccc([16*])cc21', ['6', '16']], ['[8*]CN1C(=O)c2ccccc2Sc2ccc([16*])cc21', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1ccnc(Nc2cc3ncn(C)c(=O)c3c(N[C@H]3CC[C@@H](O)CC3)n2)c1 | {
"ESOL (logS)": -6.0020820000000015,
"LogP": 2.49092,
"Molecular Weight": 380.45200000000017,
"QED": 0.6385241033509731
} | C20H24N6O2 | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', '[5*]N[5*]', '[15*][C@H]1CC[C@@H](O)CC1'] | [['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@@H](O)CC1', ['5', '15']]] |
Cc1nc(N(C)CCN(C)C)c2cnn(C)c2n1 | {
"ESOL (logS)": -4.365468399999999,
"LogP": 0.6695199999999999,
"Molecular Weight": 248.334,
"QED": 0.795708695168247
} | C12H20N6 | ['[14*]c1nc(C)nc2c1cnn2C', '[5*]N([5*])C', '[4*]CC[4*]', '[5*]N(C)C'] | [['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc(C)nc2c1cnn2C', ['5', '14']]] |
CCC1CN(C(=O)c2cn(CC)nc2C(C)C)CC1N1CCOCC1 | {
"ESOL (logS)": -6.762440200000001,
"LogP": 2.2092,
"Molecular Weight": 348.49100000000016,
"QED": 0.8185886410986036
} | C19H32N4O2 | ['[8*]CC', '[5*]N1CC([15*])C([15*])C1', '[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', '[8*]CC', '[8*]C(C)C', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C([15*])C1', ['1', '5']], ['[5*]N1CCOCC1', '[5*]N1CC([15*])C([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[8*]C(C)C', '[9*]n1cc([16*])c([14*])n1', ['8', '14']], ['[8*]CC', '[5*]N1CC([15*])C... |
Cc1ccccc1NC(=O)CN1CCN(c2ccccc2F)C1=O | {
"ESOL (logS)": -6.530962400000002,
"LogP": 3.014820000000002,
"Molecular Weight": 327.35900000000004,
"QED": 0.9383586404767128
} | C18H18FN3O2 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[10*]N1CCN([10*])C1=O', '[16*]c1ccccc1F', ['10', '16']]] |
CCc1cc(Cl)c(OC)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c1O | {
"ESOL (logS)": -8.909046400000003,
"LogP": 4.011000000000004,
"Molecular Weight": 402.9220000000002,
"QED": 0.7658698199873097
} | C22H27ClN2O3 | ['[8*]CC', '[16*]c1cc(Cl)c([16*])c([16*])c1O', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(Cl)c([16*])c([16*])c1O', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c([16*])c([16*])c1O', ['6', '16']], ['[8*]CC', '[16*]c1cc(Cl)c([16*])c([16*])c1O'... |
CCC(C)C(=O)COc1ccc(C(C)=O)c(F)c1 | {
"ESOL (logS)": -7.550216000000001,
"LogP": 3.0223000000000013,
"Molecular Weight": 252.28499999999997,
"QED": 0.7308011933775723
} | C14H17FO3 | ['[4*]CC(=O)C(C)CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[6*]C(C)=O'] | [['[3*]O[3*]', '[4*]CC(=O)C(C)CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']]] |
Cc1nnc(SCc2ccccc2C(F)(F)F)s1 | {
"ESOL (logS)": -6.2153776,
"LogP": 4.157620000000001,
"Molecular Weight": 290.33500000000004,
"QED": 0.7938763710763185
} | C11H9F3N2S2 | ['[14*]c1nnc(C)s1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)s1', ['11', '14']]] |
Cc1nc(CNC(=O)c2coc(COc3ccccc3F)n2)cs1 | {
"ESOL (logS)": -7.9169008000000005,
"LogP": 3.087620000000002,
"Molecular Weight": 347.371,
"QED": 0.7413493044984002
} | C16H14FN3O3S | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14'... |
CCC(C)Sc1nc2ccccc2c(=O)n1CCCO | {
"ESOL (logS)": -7.3786898,
"LogP": 2.6695000000000007,
"Molecular Weight": 292.40400000000005,
"QED": 0.6567364145361833
} | C15H20N2O2S | ['[4*]C(C)CC', '[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', '[8*]CCCO'] | [['[4*]C(C)CC', '[11*]S[11*]', ['4', '11']], ['[8*]CCCO', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
Cc1ccc(C(C)NC(=O)c2ccccc2-n2cnnn2)cc1F | {
"ESOL (logS)": -6.059668000000001,
"LogP": 2.6008200000000006,
"Molecular Weight": 325.34700000000004,
"QED": 0.8000970660883315
} | C17H16FN5O | ['[16*]c1ccc(C)c(F)c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(C)c(F)c1', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
COC(C(O)CO)C(O)C(O)C(=O)NNc1ccccc1 | {
"ESOL (logS)": -5.6423392,
"LogP": -1.780299999999999,
"Molecular Weight": 300.31100000000004,
"QED": 0.31283135267482676
} | C13H20N2O6 | ['[3*]OC', '[4*]C(C(O)CO)C(O)C(O)C(=O)NNc1ccccc1'] | [['[3*]OC', '[4*]C(C(O)CO)C(O)C(O)C(=O)NNc1ccccc1', ['3', '4']]] |
CCc1ccc(O[P@@](C)(=O)Nc2cccc(Cl)c2C)cc1 | {
"ESOL (logS)": -8.829822600000004,
"LogP": 5.524620000000003,
"Molecular Weight": 323.7600000000001,
"QED": 0.7356505216723372
} | C16H19ClNO2P | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]O[P@@](C)(=O)Nc1cccc(Cl)c1C'] | [['[3*]O[P@@](C)(=O)Nc1cccc(Cl)c1C', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)OCCSC[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.448912800000002,
"LogP": 3.6716000000000033,
"Molecular Weight": 341.904,
"QED": 0.5829532156753084
} | C17H24ClNO2S | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CC[4*]', '[11*]S[11*]', '[4*]C[8*]', '[15*][C@@H]1CN(C)CC[C@@H]1[15*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[15*][C@@H]1CN(C)CC[C@@H]1[15*]', ['8', '15']], ['[15*][C@@H]1CN(C)CC[C@@H]1[15*]', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
COc1ccc(-c2ccc3c(=O)n(C)c4cc(-c5cccc(Cl)c5)nn4c3c2)cc1 | {
"ESOL (logS)": -7.573242000000001,
"LogP": 5.1822000000000035,
"Molecular Weight": 415.88000000000005,
"QED": 0.40753182575748803
} | C24H18ClN3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc2n(C)c(=O)c3ccc([16*])cc3n2n1', '[16*]c1cccc(Cl)c1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1cc2n(C)c(=O)c3ccc([16*])cc3n2n1', '[16*]c1cccc(Cl)c1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[14*]c1cc2n(C)c(=O)c3ccc([16*])cc3n2n1', ['16', '16']]] |
COCc1cc(C)nc2sc3c(c12)NC(c1ccc(O)cc1)N(c1ccc(C)cc1)C3=O | {
"ESOL (logS)": -8.522204000000006,
"LogP": 5.536240000000006,
"Molecular Weight": 445.54400000000015,
"QED": 0.43162970148114027
} | C25H23N3O3S | ['[3*]OC', '[4*]C[8*]', '[10*]N1C(=O)c2sc3nc(C)cc([16*])c3c2NC1[13*]', '[16*]c1ccc(O)cc1', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[10*]N1C(=O)c2sc3nc(C)cc([16*])c3c2NC1[13*]', ['8', '16']], ['[10*]N1C(=O)c2sc3nc(C)cc([16*])c3c2NC1[13*]', '[16*]c1ccc(C)cc1', ['10', '16']], ['[10*]N1C(=O)c2sc3nc(C)cc([16*])c3c2NC1[13*]', '[16*]c1ccc(O)cc1', ['13', '16']]] |
O=C(Nc1ccc2oc(=O)[nH]c2c1)c1cccc(-n2cccc2)c1 | {
"ESOL (logS)": -5.637167000000001,
"LogP": 3.1641000000000012,
"Molecular Weight": 319.32,
"QED": 0.6084863900962258
} | C18H13N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2oc(=O)[nH]c2c1', '[16*]c1cccc([16*])c1', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2oc(=O)[nH]c2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cccc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
COCCCC(=O)N[C@H]1CCC[C@@H]1C[NH3+] | {
"ESOL (logS)": -5.3130394,
"LogP": -0.06019999999999853,
"Molecular Weight": 215.31699999999998,
"QED": 0.6095903967083645
} | C11H23N2O2+ | ['[3*]OC', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[15*][C@H]1CCC[C@@H]1[15*]', '[8*]C[NH3+]'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[5*]N[5*]', '[15*][C@H]1CCC[C@@H]1[15*]', ['5', '15']], ['[8*]C[NH3+]', '[15*][C@H]1CCC[C@@H]1[15*]', ['8', '15']]] |
CN(C)C(=O)c1ccc(-n2sc3ncccc3c2=O)cc1 | {
"ESOL (logS)": -4.199871,
"LogP": 2.149,
"Molecular Weight": 299.355,
"QED": 0.7283286915738072
} | C15H13N3O2S | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1sc2ncccc2c1=O'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1sc2ncccc2c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1ccccc1OCCC(=O)Nc1ccnn1C1CCCCC1 | {
"ESOL (logS)": -9.150082400000002,
"LogP": 3.8045000000000027,
"Molecular Weight": 343.4270000000002,
"QED": 0.830204422750422
} | C19H25N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[9*]n1nccc1[14*]', '[15*]C1CCCCC1', ['9', '15']]] |
COc1ccccc1C1CC(=O)Nc2c1ncn2-c1cccc(F)c1 | {
"ESOL (logS)": -6.022877800000001,
"LogP": 3.4941000000000013,
"Molecular Weight": 337.354,
"QED": 0.7958032452686125
} | C19H16FN3O2 | ['[3*]OC', '[9*]n1cnc2c1NC(=O)CC2c1ccccc1[16*]', '[16*]c1cccc(F)c1'] | [['[3*]OC', '[9*]n1cnc2c1NC(=O)CC2c1ccccc1[16*]', ['3', '16']], ['[9*]n1cnc2c1NC(=O)CC2c1ccccc1[16*]', '[16*]c1cccc(F)c1', ['9', '16']]] |
Cc1ccc(C(=O)NCCCn2ccc3ccccc32)cn1 | {
"ESOL (logS)": -7.088730600000002,
"LogP": 3.1648200000000015,
"Molecular Weight": 293.37000000000006,
"QED": 0.7344903606154085
} | C18H19N3O | ['[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1ccc2ccccc21', ['8', '9']]] |
O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(-c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -7.277695400000002,
"LogP": 3.1454000000000013,
"Molecular Weight": 357.75700000000006,
"QED": 0.5577375353250723
} | C16H12ClN5O3 | ['[1*]C(=O)C[8*]', '[9*]n1cnc([N+](=O)[O-])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc([N+](=O)[O-])n1', ['8', '9']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
CC(C)(C)[C@H](NC(=O)NC1(Cc2ccncc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C | {
"ESOL (logS)": -12.985244200000004,
"LogP": 2.8632000000000035,
"Molecular Weight": 622.8110000000003,
"QED": 0.27740289379555244
} | C34H50N6O5 | ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCCC1', '[8*]C[8*]', '[16*]c1ccncc1', '[5*]N1C[C@H]2[C@@H]([C@H]1[13*])C2(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C[8*])C(=O)C(N)=O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C[C@H]2[C@@H]([C@H]1[13*])C2(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ... |
COc1cccc(C(=O)Nc2nnc(Cc3ccc(C)c(C)c3)o2)c1 | {
"ESOL (logS)": -7.464778000000003,
"LogP": 3.538140000000002,
"Molecular Weight": 337.3790000000001,
"QED": 0.7703743342325455
} | C19H19N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(C)c(C)c1', ['8', '16']]] |
NC(=O)C1CCCN(C(=O)COc2nnc(-c3ccccc3)o2)C1 | {
"ESOL (logS)": -5.654891800000001,
"LogP": 0.8392999999999995,
"Molecular Weight": 330.34400000000005,
"QED": 0.8692341836399391
} | C16H18N4O4 | ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nnc([14*])o1', ['3', '14']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(OCCN2CCN(C(=O)c3cc4cc(C)ccc4[nH]3)CC2)cc1 | {
"ESOL (logS)": -8.482303000000002,
"LogP": 3.321720000000002,
"Molecular Weight": 393.48700000000014,
"QED": 0.6980348108513305
} | C23H27N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc2cc(C)ccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc(C)ccc2[nH]1', ['6', '14']]] |
CN(C(=O)[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | {
"ESOL (logS)": -11.102520600000002,
"LogP": 3.3514000000000017,
"Molecular Weight": 497.60300000000024,
"QED": 0.32514541464430347
} | C28H31N7O2 | ['[5*]N([5*])C', '[1*]C(=O)[C@H]([4*])CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C(C)(C)N', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1'] | [['[1*]C(=O)[C@H]([4*])CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C(C)(C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)[C@H]([4*])CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nn[nH]n1', '[16*]c1ccccc1[16... |
CN(CC(F)(F)F)C(=O)CSc1nncs1 | {
"ESOL (logS)": -5.1920588,
"LogP": 1.6509,
"Molecular Weight": 271.289,
"QED": 0.7811916869932817
} | C7H8F3N3OS2 | ['[5*]N([5*])C', '[4*]CC(F)(F)F', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncs1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
O=C(O)Cn1nnc(-c2cc(OCCOCc3cc(F)ccc3Br)no2)n1 | {
"ESOL (logS)": -9.7848832,
"LogP": 1.9098999999999997,
"Molecular Weight": 442.201,
"QED": 0.4948816817659368
} | C15H13BrFN5O5 | ['[8*]CC(=O)O', '[9*]n1nnc([14*])n1', '[14*]c1cc([14*])on1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc(F)ccc1Br'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])on1', ['3', '14']], ['[8*]CC(=O)O', '[9*]n1nnc([14*])n1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cc(F)ccc1Br', ['8', '16']], ['[9*]n1nnc([14*])n1', '[14*]c1cc([14*])on1',... |
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | {
"ESOL (logS)": -8.993214199999999,
"LogP": 4.107600000000001,
"Molecular Weight": 364.10099999999994,
"QED": 0.7038730950118952
} | C8H5F13O | ['OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F'] | [] |
C[C@H](Nc1cc(NCCO)c([N+](=O)[O-])c(Nc2cc(C3CC3)[nH]n2)c1)c1ccc(F)cc1 | {
"ESOL (logS)": -12.111808800000002,
"LogP": 4.655300000000002,
"Molecular Weight": 440.47900000000016,
"QED": 0.22914970144190996
} | C22H25FN6O3 | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[16*]c1cc([16*])c([N+](=O)[O-])c([16*])c1', '[5*]N[5*]', '[4*]CCO', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', '[16*]c1ccc(F)cc1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])c([N+](=O)[O-])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c([N+](=O)[O-])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c([... |
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC(C)(C)C)c1 | {
"ESOL (logS)": -5.1074392,
"LogP": 2.1186000000000003,
"Molecular Weight": 318.8260000000001,
"QED": 0.9279648670770682
} | C13H19ClN2O3S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['6', '16']]] |
COc1ccnc(N2CCN(C(=O)c3sccc3C)CC2)n1 | {
"ESOL (logS)": -4.783130000000001,
"LogP": 1.81752,
"Molecular Weight": 318.40200000000016,
"QED": 0.8637900273886036
} | C15H18N4O2S | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1sccc1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']]] |
CN(Cc1cc(C#N)cs1)Cc1ccc(F)cc1Cl | {
"ESOL (logS)": -6.9775448,
"LogP": 4.044280000000002,
"Molecular Weight": 294.7819999999999,
"QED": 0.8505972107866062
} | C14H12ClFN2S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(C#N)cs1', '[4*]C[8*]', '[16*]c1ccc(F)cc1Cl'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(C#N)cs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1Cl', ['8', '16']]] |
CCc1nnc(C2Cc3ccccc3CN2CCC#N)o1 | {
"ESOL (logS)": -5.8869518,
"LogP": 2.645080000000001,
"Molecular Weight": 282.347,
"QED": 0.8621085072104264
} | C16H18N4O | ['[8*]CC', '[14*]c1nnc([14*])o1', '[5*]N1Cc2ccccc2CC1[13*]', '[4*]CCC#N'] | [['[4*]CCC#N', '[5*]N1Cc2ccccc2CC1[13*]', ['4', '5']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[5*]N1Cc2ccccc2CC1[13*]', '[14*]c1nnc([14*])o1', ['13', '14']]] |
CCOc1ccc2cc(-c3nnc(Nc4ccccc4F)s3)c(=O)oc2c1 | {
"ESOL (logS)": -8.2826318,
"LogP": 4.592900000000001,
"Molecular Weight": 383.4040000000001,
"QED": 0.5079474701318077
} | C19H14FN3O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[14*]c1nnc([14*])s1', '[16*]c1ccc2cc([16*])c(=O)oc2c1', ['14', '16']]] |
COc1cccc2c1OCC(Nc1nc(C)ns1)C2 | {
"ESOL (logS)": -4.7481174,
"LogP": 2.27072,
"Molecular Weight": 277.34900000000005,
"QED": 0.9323828321170736
} | C13H15N3O2S | ['[3*]OC', '[15*]C1COc2c([16*])cccc2C1', '[5*]N[5*]', '[14*]c1nc(C)ns1'] | [['[3*]OC', '[15*]C1COc2c([16*])cccc2C1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)ns1', ['5', '14']], ['[5*]N[5*]', '[15*]C1COc2c([16*])cccc2C1', ['5', '15']]] |
CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O | {
"ESOL (logS)": -9.435464600000003,
"LogP": 2.796100000000001,
"Molecular Weight": 502.5680000000004,
"QED": 0.5651681889216843
} | C24H27FN4O5S | ['[8*]CC', '[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1ccc(F)cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])([13*])C1=O', ['8', '10']], ['[8*]CC', '[10*]N1C(=O)NC([13*])([13*])C1=O', ['8', '13']], ['[10*]N1C(=O)NC([1... |
CC(c1ccco1)N(C)C(=O)Nc1ccc2c(c1)CCN2C(N)=O | {
"ESOL (logS)": -5.6216974,
"LogP": 2.9457000000000004,
"Molecular Weight": 328.3720000000001,
"QED": 0.9070835274174501
} | C17H20N4O3 | ['[4*]C([8*])C', '[14*]c1ccco1', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', '[1*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', ['5', '16']], ['[4*]C([8*])C', '[14*]c1ccco1', ['8', '14']]] |
COc1cc(C(=O)N2CCN(CC(C)O)CC2)cc(Cl)c1OC | {
"ESOL (logS)": -6.211856600000001,
"LogP": 1.4957999999999998,
"Molecular Weight": 342.8230000000001,
"QED": 0.878228000384681
} | C16H23ClN2O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC(C)O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[4*]CC(C)O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['6', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.