smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCCCCCCOc1ccc(-c2ccc(C(=O)Nc3ccc(C(F)(F)C(F)(F)P(=O)(O)O)cc3)cc2)cc1 | {
"ESOL (logS)": -18.580291600000002,
"LogP": 8.207500000000007,
"Molecular Weight": 581.5430000000001,
"QED": 0.10132784392327789
} | C29H32F4NO5P | ['[4*]CCCCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)C(F)(F)P(=O)(O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)C(F)(F)P(=O)(O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['... |
Cc1cc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc([N+](C)(C)C)cc2)ccc1N(C)C | {
"ESOL (logS)": -8.310101200000004,
"LogP": 4.898720000000005,
"Molecular Weight": 401.5980000000001,
"QED": 0.5217194457368208
} | C27H35N3+2 | ['[7*]=C(c1ccc([16*])cc1)c1ccc([16*])c(C)c1', '[7*]=C1C=CC(=[N+](C)C)C=C1', '[5*][N+](C)(C)C', '[5*]N(C)C'] | [['[5*][N+](C)(C)C', '[7*]=C(c1ccc([16*])cc1)c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N(C)C', '[7*]=C(c1ccc([16*])cc1)c1ccc([16*])c(C)c1', ['5', '16']], ['[7*]=C(c1ccc([16*])cc1)c1ccc([16*])c(C)c1', '[7*]=C1C=CC(=[N+](C)C)C=C1', ['7', '7']]] |
Cc1csc(N(C)C(=O)c2ccn(-c3cccc(Cl)c3)n2)n1 | {
"ESOL (logS)": -6.040807800000001,
"LogP": 3.5672200000000025,
"Molecular Weight": 332.81600000000003,
"QED": 0.7364447522933115
} | C15H13ClN4OS | ['[14*]c1nc(C)cs1', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1ccc([14*])n1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
Cc1cc(C(=O)OCc2nc3ccccc3nc2C)c2c(C)noc2n1 | {
"ESOL (logS)": -5.930248200000001,
"LogP": 3.448260000000002,
"Molecular Weight": 348.36200000000014,
"QED": 0.5236467800214369
} | C19H16N4O3 | ['[16*]c1cc(C)nc2onc(C)c12', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2nc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2onc(C)c12', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2nc1C', ['8', '14']]] |
CC(C)Cc1nn(-c2cccc(F)c2)cc1C(=O)NCc1ccncc1 | {
"ESOL (logS)": -8.3619476,
"LogP": 3.534900000000002,
"Molecular Weight": 352.41300000000007,
"QED": 0.7381513717743847
} | C20H21FN4O | ['[8*]CC(C)C', '[9*]n1cc([16*])c([14*])n1', '[16*]c1cccc(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]CC(C)C', '[9*]n1cc([16*])c([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1cccc(F)c1', ['9', '16']]] |
COc1cccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)c1 | {
"ESOL (logS)": -5.640091400000001,
"LogP": 2.928400000000001,
"Molecular Weight": 354.3870000000001,
"QED": 0.5560119465227683
} | C18H14N2O4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]NC(=S)N[5*]', '[16*]c1ccc2oc(=O)ccc2c1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc2oc(=O)ccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CC1CN(Cc2cc(F)c(F)cc2F)C(C)CO1 | {
"ESOL (logS)": -4.5047332,
"LogP": 2.7131000000000016,
"Molecular Weight": 259.27099999999996,
"QED": 0.757138292659975
} | C13H16F3NO | ['[5*]N1CC(C)OCC1C', '[4*]C[8*]', '[16*]c1cc(F)c(F)cc1F'] | [['[4*]C[8*]', '[5*]N1CC(C)OCC1C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(F)c(F)cc1F', ['8', '16']]] |
COc1cc(C2(C(=O)NCC3CCC3)CC2)ccc1C | {
"ESOL (logS)": -6.8963888,
"LogP": 2.9515200000000013,
"Molecular Weight": 273.376,
"QED": 0.8954398842178347
} | C17H23NO2 | ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccc(C)c([16*])c1', ['15', '16']]] |
COc1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cn1 | {
"ESOL (logS)": -7.5863374000000015,
"LogP": 3.363000000000002,
"Molecular Weight": 385.42700000000013,
"QED": 0.5214405135606557
} | C22H19N5O2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[14*]c1nccnc1[14*]', '[3*]O[3*]', '[5*]N1CC([15*])C1', '[14*]c1ccc2ccccc2n1'] | [['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[14*]c1nccnc1[14*]', ['3', '14']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[5*]N1CC([15*])C1', '[14*]c1ccc2ccccc2n1', ['5', '14']], ['[14*]c1nccnc1[14*]', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5cccc(C#N)c5n3CO4)cc12 | {
"ESOL (logS)": -10.516965400000004,
"LogP": 5.899580000000006,
"Molecular Weight": 621.65,
"QED": 0.25369157275416454
} | C33H24FN5O5S | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1oc2cc([16*])c([16*])cc2c1[16*]', '[16*]c1ccc(F)cc1', '[5*]N([5*])C', '[12*]S(C)(=O)=O', '[14*]c1ccc2c(n1)-c1cc3cccc(C#N)c3n1CO2'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[14*]c1oc2cc([16*])c([16*])cc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2cc([16*])c([16*])cc2c1[16*]', ['6', '16']], ['[14*]c1oc2cc([16*])c([16*])cc2c1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*... |
COc1ccc(C(=O)NCCC(=O)N2CCCCCC2)c(O)c1 | {
"ESOL (logS)": -6.3420908,
"LogP": 1.9233,
"Molecular Weight": 320.389,
"QED": 0.8686296191769699
} | C17H24N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCCCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(O)c1', ['6', '16']]] |
c1cncc(-c2nnc3ccncc3n2)c1 | {
"ESOL (logS)": -2.4806483999999998,
"LogP": 1.4817999999999998,
"Molecular Weight": 209.21200000000005,
"QED": 0.6069898158417785
} | C11H7N5 | ['[16*]c1cccnc1', '[14*]c1nnc2ccncc2n1'] | [['[14*]c1nnc2ccncc2n1', '[16*]c1cccnc1', ['14', '16']]] |
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNC1CCCC1.O=C(O)C(=O)O | {
"ESOL (logS)": -6.8820970000000035,
"LogP": 0.6422200000000021,
"Molecular Weight": 471.5320000000003,
"QED": 0.43616058605886954
} | C20H29N3O8S | ['[12*]S(=O)(=O)c1ccc(C)c([16*])c1', '[5*]N1CCOCC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCC1', 'O=C(O)C(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
O=S(=O)(c1ccccc1)c1cc(O)c2ccccc2c1O | {
"ESOL (logS)": -4.728871000000002,
"LogP": 3.0838000000000014,
"Molecular Weight": 300.33500000000004,
"QED": 0.7131935883631144
} | C16H12O4S | ['O=S(=O)(c1ccccc1)c1cc(O)c2ccccc2c1O'] | [] |
Fc1ccnc(Nc2cc3[nH]c(-c4ccc(F)c(F)c4)nc3cn2)c1 | {
"ESOL (logS)": -6.413939200000001,
"LogP": 4.180800000000001,
"Molecular Weight": 341.29600000000005,
"QED": 0.5865694502472844
} | C17H10F3N5 | ['[14*]c1cc(F)ccn1', '[5*]N[5*]', '[14*]c1cc2[nH]c([14*])nc2cn1', '[16*]c1ccc(F)c(F)c1'] | [['[5*]N[5*]', '[14*]c1cc(F)ccn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc2[nH]c([14*])nc2cn1', ['5', '14']], ['[14*]c1cc2[nH]c([14*])nc2cn1', '[16*]c1ccc(F)c(F)c1', ['14', '16']]] |
O=C(Nc1cn(CC(=O)N2CCC(F)(F)C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | {
"ESOL (logS)": -10.347230600000001,
"LogP": 3.967500000000003,
"Molecular Weight": 551.888,
"QED": 0.3484636277698292
} | C23H18ClF4N7O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', '[1*]C(=O)C[8*]', '[5*]N1CCC(F)(F)C1', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC(F)F', '[16*]c1cnn2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC(F)(F)C1', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn2cccnc12', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '9... |
c1cncc(COCC2CNCc3nccn3C2)c1 | {
"ESOL (logS)": -4.770624,
"LogP": 1.2142999999999997,
"Molecular Weight": 258.325,
"QED": 0.8954573005759349
} | C14H18N4O | ['[16*]c1cccnc1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CNCc2nccn2C1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[15*]C1CNCc2nccn2C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COc1cc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)cc(Cl)c1OC | {
"ESOL (logS)": -8.740445200000003,
"LogP": 5.001100000000004,
"Molecular Weight": 383.83100000000013,
"QED": 0.4580012476867283
} | C21H18ClNO4 | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c(Cl)c1', '[7*]=Cc1ccc2cccc([16*])c2n1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc2cccc([16*])c2n1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[7*]=Cc1cc([16*])c([16*])c(Cl)c1', '[7*]=Cc1ccc2cccc([16*])c2n1', ['7', '7']]] |
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6cccc(-c7nn[nH]n7)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -11.436950600000003,
"LogP": 8.602200000000005,
"Molecular Weight": 582.8330000000001,
"QED": 0.35226524724565506
} | C37H50N4O2 | ['[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC=C(c5cccc([16*])c5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[6*]C(=O)O', '[14*]c1nn[nH]n1'] | [['[6*]C(=O)O', '[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC=C(c5cccc([16*])c5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']], ['[14*]c1nn[nH]n1', '[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC=C(c5cccc([16*])c5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['14', '16']]] |
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCCCC5)nc4)n[nH]c3c1)C(=O)N2 | {
"ESOL (logS)": -10.417982400000005,
"LogP": 5.500200000000005,
"Molecular Weight": 505.62200000000036,
"QED": 0.36158838363796203
} | C31H31N5O2 | ['[3*]OC', '[15*][C@@H]1C[C@@]12C(=O)Nc1ccc([16*])cc12', '[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccc([14*])nc1', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[3*]OC', '[15*][C@@H]1C[C@@]12C(=O)Nc1ccc([16*])cc12', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccc([14*])nc1', ['7', '7']], ['[4*]C[8*]', '[7*]=Cc1ccc([14*])nc1', ['8', '14']], ['[15*][C@@H]1C[C@@]12C(=O)Nc1ccc([16*])cc12', '[7*]=Cc1n[nH]c2cc([16*])ccc12', ... |
CCc1ccc(C(COC)NC(=O)c2ccc(C(N)=O)cc2)o1 | {
"ESOL (logS)": -7.8822054,
"LogP": 2.0584,
"Molecular Weight": 316.357,
"QED": 0.8171368406237048
} | C17H20N2O4 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[4*]CC([4*])[8*]', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]CC([4*])[8*]', '[14*]... |
COc1cccc(-c2onc3ccc(C4(C)OCCO4)cc23)c1 | {
"ESOL (logS)": -6.005716400000002,
"LogP": 3.7229000000000028,
"Molecular Weight": 311.337,
"QED": 0.7375812620457393
} | C18H17NO4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1onc2ccc([16*])cc12', '[13*]C1(C)OCCO1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[13*]C1(C)OCCO1', '[14*]c1onc2ccc([16*])cc12', ['13', '16']], ['[14*]c1onc2ccc([16*])cc12', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1ccccc1[P+](Cc1ccc(C(=O)c2ccc(C[P+](c3ccccc3)(c3ccccc3OC)c3ccccc3OC)cc2)cc1)(c1ccccc1)c1ccccc1OC | {
"ESOL (logS)": -22.900603600000004,
"LogP": 9.9402,
"Molecular Weight": 852.9480000000001,
"QED": 0.07163557588028194
} | C55H50O5P2+2 | ['[3*]OC', '[8*]C[P+](c1ccccc1)(c1ccccc1[16*])c1ccccc1[16*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C[P+](c1ccccc1)(c1ccccc1[16*])c1ccccc1[16*]', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[8*]C[P+](c1ccccc1)(c1ccccc1[16*])c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[8*]C[P+](c1ccccc1)(c1ccccc1[16*])c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[8*]C[P+](c1ccccc1)(c1ccccc1[16*])c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[8*]C[P+](c1ccccc1)(c1ccccc1[16*])c1ccccc1[16*]', ['3', '16']], ['[6*]C([6*])=O... |
COc1ccccc1NC(=S)N1N=C(c2c(O)cccc2OC)CC1c1cccc2ccccc12 | {
"ESOL (logS)": -9.926017600000005,
"LogP": 6.110700000000006,
"Molecular Weight": 483.59300000000025,
"QED": 0.3339762680848505
} | C28H25N3O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]NC(=S)N1N=C(c2c([16*])cccc2O)CC1[13*]', '[3*]OC', '[16*]c1cccc2ccccc12'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[5*]NC(=S)N1N=C(c2c([16*])cccc2O)CC1[13*]', ['3', '16']], ['[5*]NC(=S)N1N=C(c2c([16*])cccc2O)CC1[13*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]NC(=S)N1N=C(c2c([16*])cccc2O)CC1[13*]', '[16*]c1cccc2ccccc12', ['13', '16']]] |
CC(C)Cn1c(-c2cccnc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C | {
"ESOL (logS)": -6.618762,
"LogP": 2.2603,
"Molecular Weight": 341.4150000000001,
"QED": 0.7711579342958798
} | C18H23N5O2 | ['[8*]CC(C)C', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2[9*]', '[16*]c1cccnc1', '[8*]CC(C)C'] | [['[8*]CC(C)C', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2[9*]', ['8', '9']], ['[8*]CC(C)C', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2[9*]', ['8', '9']], ['[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2[9*]', '[16*]c1cccnc1', ['14', '16']]] |
O=C(Cc1cccc2ccccc12)NCC(=O)NC1CCCC1 | {
"ESOL (logS)": -6.811560400000001,
"LogP": 2.5573000000000006,
"Molecular Weight": 310.39700000000016,
"QED": 0.891484198141468
} | C19H22N2O2 | ['[1*]C(=O)C[8*]', '[16*]c1cccc2ccccc12', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
CC(=O)Nc1c(C)cccc1C(=O)OCc1cccc(C#N)c1 | {
"ESOL (logS)": -6.386412400000001,
"LogP": 3.182100000000002,
"Molecular Weight": 308.337,
"QED": 0.8797445651257297
} | C18H16N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
O=C(O)c1cc(-c2ccc(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)o2)ccc1Cl | {
"ESOL (logS)": -9.561600800000004,
"LogP": 5.699600000000004,
"Molecular Weight": 455.9440000000002,
"QED": 0.3927929084101644
} | C22H14ClNO4S2 | ['[6*]C(=O)O', '[16*]c1ccc(Cl)c([16*])c1', '[7*]=Cc1ccc([14*])o1', '[7*]=C1SC(=S)N([10*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[7*]=Cc1ccc([14*])o1', '[7*]=C1SC(=S)N([10*])C1=O', ['7', '7']], ['[8*]C[8*]', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[7*]=Cc1ccc([14*])o1', '[16*]c1ccc(Cl)c([16*])c1', ['14', '16']]] |
CCCNC(=O)/C(C#N)=C/c1cccc(Br)c1 | {
"ESOL (logS)": -6.2354532,
"LogP": 2.8822800000000006,
"Molecular Weight": 293.164,
"QED": 0.6852329624095013
} | C13H13BrN2O | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1cccc(Br)c1'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1cccc(Br)c1', ['7', '7']]] |
CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3Oc3ccccc3)cs2)cc1 | {
"ESOL (logS)": -11.778925000000003,
"LogP": 5.577200000000004,
"Molecular Weight": 478.5950000000001,
"QED": 0.35745001240900515
} | C25H22N2O4S2 | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1cc([16*])cs1', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])cs1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(S(=O)(=O)CC)cc1', ['8', '16']], ['[14*]c1cc([16*])cs1', '[14*]c1ncccc1[16*]', ['16', '16']]] |
COc1ccc(CCNC(=O)COC(=O)c2cccnc2O)cc1 | {
"ESOL (logS)": -7.366353,
"LogP": 1.3114999999999999,
"Molecular Weight": 330.34000000000003,
"QED": 0.7430034237064216
} | C17H18N2O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccnc1O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1O', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', ... |
OC(c1ccc(Cl)cc1)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -4.669442400000001,
"LogP": 3.150400000000001,
"Molecular Weight": 262.692,
"QED": 0.9035943793770567
} | C14H11ClO3 | ['[8*]C([8*])O', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc2c(c1)OCO2'] | [['[8*]C([8*])O', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[8*]C([8*])O', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
Cc1nc2cc(S(=O)(=O)C(F)(F)F)ccc2s1 | {
"ESOL (logS)": -3.8858146000000007,
"LogP": 2.898220000000001,
"Molecular Weight": 281.2799999999999,
"QED": 0.8071291416796772
} | C9H6F3NO2S2 | ['Cc1nc2cc(S(=O)(=O)C(F)(F)F)ccc2s1'] | [] |
C/C=C/[C@H]1[C@H](C(=O)c2c(O)c(-c3ccc(OC(=O)C4CCCC4)cc3)c[nH]c2=O)C=C(C)[C@H]2CC[C@H](C)C[C@@H]21 | {
"ESOL (logS)": -11.415355400000006,
"LogP": 6.846600000000007,
"Molecular Weight": 529.6770000000004,
"QED": 0.1846863952568321
} | C33H39NO5 | ['[7*]=CC', '[7*]=C[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1[15*]', '[6*]C([6*])=O', '[16*]c1c[nH]c(=O)c([16*])c1O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C([6*])=O', '[7*]=C[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1c[nH]c(=O)c([16*])c1O', ['6', '16']], ['[7*]=CC', '[7*]=C[... |
COCCCNC(=O)c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -8.0521898,
"LogP": 1.4786999999999997,
"Molecular Weight": 283.324,
"QED": 0.7320004580244109
} | C14H21NO5 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*... |
CCC(C)Nc1nnc(-c2ccc(C)[nH]c2=O)s1 | {
"ESOL (logS)": -5.4966934,
"LogP": 2.4122199999999996,
"Molecular Weight": 264.354,
"QED": 0.8893049225846288
} | C12H16N4OS | ['[4*]C(C)CC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[16*]c1ccc(C)[nH]c1=O'] | [['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[16*]c1ccc(C)[nH]c1=O', ['14', '16']]] |
Cc1ccc(C(=O)CCC(=O)NC(C)c2ccccc2)cc1N | {
"ESOL (logS)": -8.027499000000002,
"LogP": 3.4175200000000014,
"Molecular Weight": 310.3970000000001,
"QED": 0.6340913826896833
} | C19H22N2O2 | ['[16*]c1ccc(C)c(N)c1', '[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(C)c(N)c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nn(C(C)C)c2cn(CC(=O)NC3CCSCC3)nc12 | {
"ESOL (logS)": -5.6753596,
"LogP": 2.13392,
"Molecular Weight": 321.45000000000005,
"QED": 0.9367985715636431
} | C15H23N5OS | ['[9*]n1cc2c(n1)c(C)nn2[9*]', '[8*]C(C)C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCSCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCSCC1', ['5', '15']], ['[8*]C(C)C', '[9*]n1cc2c(n1)c(C)nn2[9*]', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1cc2c(n1)c(C)nn2[9*]', ['8', '9']]] |
COCc1cc(=O)n(C)c2c1cc(C)c1oc(C)cc12 | {
"ESOL (logS)": -4.6583614,
"LogP": 3.0479400000000014,
"Molecular Weight": 271.316,
"QED": 0.7192500971952404
} | C16H17NO3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1cc(=O)n(C)c2c1cc(C)c1oc(C)cc12'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1cc(=O)n(C)c2c1cc(C)c1oc(C)cc12', ['8', '16']]] |
CC(O)C(=O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1 | {
"ESOL (logS)": -6.255242600000001,
"LogP": 2.579200000000001,
"Molecular Weight": 348.4430000000001,
"QED": 0.923584278623476
} | C18H21FN2O2S | ['[1*]C(=O)C(C)O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccc([14*])s1', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C(C)O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1cccc(F)c1', ['14', '16']]] |
Cn1nc(C2CC2)nc1C1Cc2ccccc2CN1 | {
"ESOL (logS)": -3.8769744000000004,
"LogP": 2.0795000000000003,
"Molecular Weight": 254.33700000000002,
"QED": 0.8919397660963126
} | C15H18N4 | ['[14*]c1nc([14*])n(C)n1', '[15*]C1CC1', '[13*]C1Cc2ccccc2CN1'] | [['[13*]C1Cc2ccccc2CN1', '[14*]c1nc([14*])n(C)n1', ['13', '14']], ['[14*]c1nc([14*])n(C)n1', '[15*]C1CC1', ['14', '15']]] |
Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(C#N)c3)n3c2CCO[C@H](C)C3)ccn1 | {
"ESOL (logS)": -7.250926800000003,
"LogP": 4.652000000000004,
"Molecular Weight": 428.41400000000016,
"QED": 0.6071718041045083
} | C22H19F3N4O2 | ['[16*]c1ccnc(C)c1', '[14*]c1nc([14*])n2c1CCO[C@H](C)C2', '[16*]c1ccc([16*])c(C#N)c1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])c(C#N)c1', ['3', '16']], ['[14*]c1nc([14*])n2c1CCO[C@H](C)C2', '[16*]c1ccnc(C)c1', ['14', '16']], ['[14*]c1nc([14*])n2c1CCO[C@H](C)C2', '[16*]c1ccc([16*])c(C#N)c1', ['14', '16']]] |
COCCC(=O)N1CCC(c2ccc3ccccc3c2)C(O)C1 | {
"ESOL (logS)": -6.087514400000002,
"LogP": 2.5531000000000006,
"Molecular Weight": 313.3970000000001,
"QED": 0.9435579251271541
} | C19H23NO3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])C(O)C1', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])C(O)C1', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N1CCC([15*])C(O)C1', '[16*]c1ccc2ccccc2c1', ['15', '16']]] |
CN(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1nsc2ccccc12 | {
"ESOL (logS)": -10.861100400000005,
"LogP": 5.308400000000006,
"Molecular Weight": 466.5820000000003,
"QED": 0.3456112807316333
} | C25H27FN4O2S | ['[5*]N([5*])C', '[4*]CCCC[4*]', '[5*]N1CCC([15*])CC1', '[14*]c1noc2cc(F)ccc12', '[1*]C([6*])=O', '[14*]c1nsc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nsc2ccccc12', ['6', '14']], ['[14*]c1noc2cc(F)ccc12', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CCn1cc(NC(=O)Nc2c(C)nn(C)c2C)cn1 | {
"ESOL (logS)": -4.4196896,
"LogP": 1.8973399999999998,
"Molecular Weight": 262.317,
"QED": 0.8864857022330371
} | C12H18N6O | ['[8*]CC', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C', ['5', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']]] |
CCOc1ccc(C(C#N)CC(=O)NC2CCCC2)cc1 | {
"ESOL (logS)": -7.7705944,
"LogP": 3.1413800000000016,
"Molecular Weight": 286.37499999999994,
"QED": 0.8734941878177566
} | C17H22N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC([8*])C#N', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CC([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)CC([8*])C#N', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cccc2cc(C(=O)NCCCc3nnc4ccccn34)n(C)c12 | {
"ESOL (logS)": -7.119989000000001,
"LogP": 2.8920200000000014,
"Molecular Weight": 347.422,
"QED": 0.5647057494395331
} | C20H21N5O | ['[14*]c1cc2cccc(C)c2n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1nnc2ccccn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cccc(C)c2n1C', ['6', '14']], ['[4*]CCC[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
CCC(C)N(C)C(=O)NCCCn1nc2n(c1=O)CCCC2 | {
"ESOL (logS)": -6.5653597999999995,
"LogP": 1.211099999999999,
"Molecular Weight": 309.4140000000001,
"QED": 0.8029209149947669
} | C15H27N5O2 | ['[4*]C(C)CC', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1nc2n(c1=O)CCCC2'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1nc2n(c1=O)CCCC2', ['8', '9']]] |
Cc1ccc(CNC(=O)Cc2csc(N3CCCC3=O)n2)cn1 | {
"ESOL (logS)": -6.346859200000001,
"LogP": 1.83222,
"Molecular Weight": 330.41300000000007,
"QED": 0.9074219755397772
} | C16H18N4O2S | ['[16*]c1ccc(C)nc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']], ['[10*]N1CCCC1=O', '[14*]c1csc([14*])n1', ['10', '14']]] |
O=C1NC(=O)C(Cc2cccc3c2B(O)OC3)N1 | {
"ESOL (logS)": -1.5359162,
"LogP": -1.3452000000000002,
"Molecular Weight": 246.031,
"QED": 0.44463425857872235
} | C11H11BN2O4 | ['[13*]C1NC(=O)NC1=O', '[8*]C[8*]', '[16*]c1cccc2c1B(O)OC2'] | [['[8*]C[8*]', '[13*]C1NC(=O)NC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccc2c1B(O)OC2', ['8', '16']]] |
O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc([N+](=O)[O-])cc1O | {
"ESOL (logS)": -6.397511600000001,
"LogP": 4.2512000000000025,
"Molecular Weight": 342.1380000000001,
"QED": 0.4404353149261275
} | C13H9Cl2N3O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1O', ['5', '16']]] |
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -4.903349800000001,
"LogP": 2.4033000000000007,
"Molecular Weight": 376.334,
"QED": 0.6368222948475758
} | C19H15F3N2O3 | ['[6*]C(=O)NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[6*]C(=O)NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCC(C)NC(=O)COc1ccc(Cl)cc1N | {
"ESOL (logS)": -7.270365999999999,
"LogP": 2.6057999999999995,
"Molecular Weight": 270.76,
"QED": 0.7812100117646767
} | C13H19ClN2O2 | ['[4*]C(C)CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1N', ['3', '16']], ['[4*]C(C)CCC', '[5*]N[5*]', ['4', '5']]] |
O=C(Cn1cccn1)NC(Cc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.7888412,
"LogP": 2.9833000000000016,
"Molecular Weight": 305.38100000000003,
"QED": 0.7608154830522489
} | C19H19N3O | ['[1*]C(=O)C[8*]', '[9*]n1cccn1', '[5*]N[5*]', '[4*]C([8*])C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(C(F)(F)F)ccn1)C2 | {
"ESOL (logS)": -4.9337894,
"LogP": 2.0450999999999997,
"Molecular Weight": 330.22200000000004,
"QED": 0.6315547872465818
} | C12H9F3N4O4 | ['[15*][C@H]1COc2nc([N+](=O)[O-])cn2C1', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*][C@H]1COc2nc([N+](=O)[O-])cn2C1', ['3', '15']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
C=CC[C@@H](C(=O)NC(N)=O)C(C)C | {
"ESOL (logS)": -4.3269298,
"LogP": 1.0296000000000003,
"Molecular Weight": 184.239,
"QED": 0.640335226114883
} | C9H16N2O2 | ['[1*]C(=O)[C@H](CC=C)C(C)C', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)[C@H](CC=C)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']]] |
CN1CCCN(Cc2cccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)c2)CC1 | {
"ESOL (logS)": -9.950437200000003,
"LogP": 4.840100000000004,
"Molecular Weight": 486.6410000000003,
"QED": 0.42250990351278406
} | C28H30N4O2S | ['[5*]N1CCCN(C)CC1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2cccnc12'] | [['[4*]C[8*]', '[5*]N1CCCN(C)CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2cccnc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
NC(=O)C1CN(C(=O)c2cc(Cl)ccn2)c2ccccc2O1 | {
"ESOL (logS)": -3.985641400000001,
"LogP": 1.6280999999999999,
"Molecular Weight": 317.7320000000001,
"QED": 0.9118215287214325
} | C15H12ClN3O3 | ['[6*]C(N)=O', '[5*]N1CC([13*])Oc2ccccc21', '[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1'] | [['[1*]C([6*])=O', '[5*]N1CC([13*])Oc2ccccc21', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CC([13*])Oc2ccccc21', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1', ['6', '14']]] |
CC(C)NC(=O)N(CCc1cccs1)Cc1ccoc1 | {
"ESOL (logS)": -8.0362988,
"LogP": 3.5038000000000027,
"Molecular Weight": 292.404,
"QED": 0.8853268394050604
} | C15H20N2O2S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
COc1ccc(CC(=O)NCC(c2ccc(OC)cc2)N(C)C)cc1 | {
"ESOL (logS)": -9.2323238,
"LogP": 2.665400000000001,
"Molecular Weight": 342.439,
"QED": 0.8012777845444577
} | C20H26N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC([4*])[8*]', '[16... |
O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)nc1 | {
"ESOL (logS)": -15.015688599999999,
"LogP": 2.0236,
"Molecular Weight": 762.7129999999999,
"QED": 0.14111474666318174
} | C35H41Cl2N5O8S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc(Cl)c([16*])cc1Cl', '[4*]C[8*]', '[5*]N1CSC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])c2ccccc21', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])c2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)c([16*])cc1Cl', ['3', '16']], ['[4*]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CSC[C@H]1[13*]', ['4', '5'... |
CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)F)cc2)cc1 | {
"ESOL (logS)": -8.350419400000002,
"LogP": 3.3096000000000023,
"Molecular Weight": 373.447,
"QED": 0.8166018516339256
} | C21H25F2N3O | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1CNC[C@@H]1[15*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@H]1CNC[C@@H]1[15*]', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[15*][C@H]1CNC[... |
Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc(F)c(C)c3)c2)c1 | {
"ESOL (logS)": -9.571268200000004,
"LogP": 5.804960000000005,
"Molecular Weight": 425.5070000000001,
"QED": 0.43930845712815286
} | C27H24FN3O | ['[16*]c1cc(C)cc(C)c1', '[14*]c1ncc([16*])cc1[16*]', '[16*]c1cccnc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)c(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c(C)c1', ['8', '16']], ['[14*]c1ncc([16*])cc1[16*]', '[16*]c1cccnc1', ['14', '16']], ['[16*]c1cc(C)cc(C)c1', '[14*]c1ncc([16*])cc1[16*]', ['16', '... |
Cc1ccoc1C(=O)N1CCCCC1CNS(C)(=O)=O | {
"ESOL (logS)": -5.045465600000001,
"LogP": 1.1319200000000003,
"Molecular Weight": 300.38000000000005,
"QED": 0.9037751890440233
} | C13H20N2O4S | ['[14*]c1occc1C', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1occc1C', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
COC(=O)C[C@@H]1CCCCN1C(=O)/C=C/c1c(Cl)cccc1Cl | {
"ESOL (logS)": -7.299747800000001,
"LogP": 3.9508000000000028,
"Molecular Weight": 356.249,
"QED": 0.6062458277117544
} | C17H19Cl2NO3 | ['[3*]OC', '[1*]C(=O)C[8*]', '[5*]N1CCCC[C@H]1[13*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1c(Cl)cccc1Cl'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[5*]N1CCCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1c(Cl)cccc1Cl', ['7', '7']], ['[1*]C(=O)C[8*]', '[5*]N1CCCC[C@H]1[13*]', ['8', '13']]] |
COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2 | {
"ESOL (logS)": -9.923123800000003,
"LogP": 3.390600000000002,
"Molecular Weight": 401.4590000000002,
"QED": 0.6825292172813511
} | C22H27NO6 | ['[3*]OC', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1cc2c(cc1[16*])-c1cc(=O)c([16*])cn1[C@H](C(C)C)C2', '[3*]OC', '[6*]C(=O)O'] | [['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2c(cc1[16*])-c1cc(=O)c([16*])cn1[C@H](C(C)C)C2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1cc(=O)c([16*])cn1[C@H](C(C)C)C2', ['3', '16']], ['[6*]C(=O)O', '[16*]c1cc2c(cc1[16*])-c1cc(=O)c([16*])cn1[C@H](C(C)... |
Cc1ccc(C[NH+]2CCC(CNC(=O)[C@@H]3CCO[C@@H]3C)CC2)cc1 | {
"ESOL (logS)": -6.169781600000001,
"LogP": 1.3311200000000012,
"Molecular Weight": 331.48000000000013,
"QED": 0.8548179106780632
} | C20H31N2O2+ | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CCO[C@@H]1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1CCO[C@@H]1C', ['6', '15']], ['[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1nc(NC(=O)COc2ccccc2Cl)ccc1N | {
"ESOL (logS)": -5.8779412,
"LogP": 2.6431199999999997,
"Molecular Weight": 291.73800000000006,
"QED": 0.9076389085328842
} | C14H14ClN3O2 | ['[14*]c1ccc(N)c(C)n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc(N)c(C)n1', ['5', '14']]] |
CCOCCOCc1cccc(NC(=O)N2C[C@H](C)C[C@@H](C)C2)c1 | {
"ESOL (logS)": -9.191837000000003,
"LogP": 3.749500000000003,
"Molecular Weight": 334.46000000000015,
"QED": 0.7727309189276218
} | C19H30N2O3 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1C[C@H](C)C[C@@H](C)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@H](C)C[C@@H](C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['... |
C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1cc3ccccc3o1)=C\CC[C@@]1(C)O[C@H]21 | {
"ESOL (logS)": -6.933929000000003,
"LogP": 4.3453000000000035,
"Molecular Weight": 408.45000000000016,
"QED": 0.3252789004874928
} | C24H24O6 | ['[4*]C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']]] |
COc1cc(C)c(C(=O)NCc2nc3ccccc3[nH]2)cc1OC | {
"ESOL (logS)": -6.936949200000001,
"LogP": 2.8185200000000004,
"Molecular Weight": 325.36800000000005,
"QED": 0.7561316955455172
} | C18H19N3O3 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)C[NH+]1CCN(c2ccccc2)CC1)OCO3 | {
"ESOL (logS)": -7.377965600000001,
"LogP": 1.4168999999999994,
"Molecular Weight": 451.50300000000027,
"QED": 0.490743512464471
} | C24H27N4O5+ | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c2cc3c(cc2c1[16*])OCO3', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CC[NH+]([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1[nH]c2cc3c(cc2c1[16*])OCO3', ['5', '16']], ['[5*]N1CC[NH+]([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*]... |
CCOc1ccc(CC(=O)Nc2ncccn2)cc1 | {
"ESOL (logS)": -6.1008116,
"LogP": 2.0564999999999998,
"Molecular Weight": 257.293,
"QED": 0.8900438526006614
} | C14H15N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCN(CC)c1nc(Nc2cccc([N+](=O)[O-])c2)nc(OC(C(F)(F)F)C(F)(F)F)n1 | {
"ESOL (logS)": -10.655060200000003,
"LogP": 4.241600000000003,
"Molecular Weight": 454.3310000000001,
"QED": 0.358728865043625
} | C16H16F6N6O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', '[3*]O[3*]', '[4*]C(C(F)(F)F)C(F)(F)F'] | [['[3*]O[3*]', '[4*]C(C(F)(F)F)C(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14'... |
Cc1ccc(NC(=O)c2ccc(-n3cccn3)cc2)c(O)c1 | {
"ESOL (logS)": -5.459951800000001,
"LogP": 3.1386200000000013,
"Molecular Weight": 293.3260000000001,
"QED": 0.7289789548041111
} | C17H15N3O2 | ['[16*]c1ccc(C)cc1O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCCc1ccccc1 | {
"ESOL (logS)": -8.7305368,
"LogP": 2.939000000000001,
"Molecular Weight": 342.41400000000004,
"QED": 0.8127229549829437
} | C20H23FN2O2 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[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)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1cccc(-c2nc(NC(=N)N)nc3ccc(Cl)cc23)c1)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1cccc(-c2nc(NC(=N)N)nc3ccc(Cl)cc23)c1 | {
"ESOL (logS)": -46.9450946,
"LogP": 3.210939999999999,
"Molecular Weight": 1437.452,
"QED": 0.014812451654490919
} | C65H91Cl2N17O16 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[14*]c1nc([14*])c2cc(Cl)ccc2... | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]'... |
CC1CCCN(C(=O)Nc2ccc(C(C)(C)C)nn2)C1CO | {
"ESOL (logS)": -4.334986000000001,
"LogP": 2.398800000000001,
"Molecular Weight": 306.41,
"QED": 0.879182511332589
} | C16H26N4O2 | ['[5*]N1CCCC(C)C1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc([14*])nn1', '[8*]C(C)(C)C', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N1CCCC(C)C1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[8*]CO', '[5*]N1CCCC(C)C1[13*]', ['8', '13']], ['[8*]C(C)(C)C', '[14*]c1ccc([14*])nn1', ['8', '14']]] |
O=C(Nc1ccnc(Cl)c1)c1cc(Cl)ccc1O | {
"ESOL (logS)": -4.8534758,
"LogP": 3.3463000000000007,
"Molecular Weight": 283.11400000000003,
"QED": 0.830703176266406
} | C12H8Cl2N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccnc(Cl)c1', '[16*]c1cc(Cl)ccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccnc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1O', ['6', '16']]] |
Cc1cc(C)c(NC(=O)c2ccc(OC(C)C)nc2)c(C)c1 | {
"ESOL (logS)": -6.935200000000002,
"LogP": 4.046360000000003,
"Molecular Weight": 298.386,
"QED": 0.9262182723875132
} | C18H22N2O2 | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[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*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
COC1CCCC1OC(=O)C1CCN(c2ccc(Cl)cc2)C1=O | {
"ESOL (logS)": -6.396646600000001,
"LogP": 2.803600000000001,
"Molecular Weight": 337.80300000000005,
"QED": 0.6259544248200195
} | C17H20ClNO4 | ['[3*]OC', '[15*]C1CCCC1[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[15*]C1CCCC1[15*]', ['3', '15']], ['[3*]O[3*]', '[15*]C1CCCC1[15*]', ['3', '15']], ['[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', ['6', '15']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccc(Cl)cc1', ['10', '16']]] |
COc1ccc(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)cc1 | {
"ESOL (logS)": -6.125603000000001,
"LogP": 2.659420000000001,
"Molecular Weight": 319.38200000000006,
"QED": 0.940117886135043
} | C16H17NO4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1nc(C)c(C(=O)N2CCCCCC2c2cccn2C)s1 | {
"ESOL (logS)": -5.4534818000000005,
"LogP": 3.855940000000003,
"Molecular Weight": 317.45799999999997,
"QED": 0.8434157416990569
} | C17H23N3OS | ['[14*]c1sc(C)nc1C', '[1*]C([6*])=O', '[5*]N1CCCCCC1[13*]', '[14*]c1cccn1C'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']], ['[5*]N1CCCCCC1[13*]', '[14*]c1cccn1C', ['13', '14']]] |
N#CCCn1c(CC(F)(F)F)nc2cccc(F)c21 | {
"ESOL (logS)": -5.5556898000000015,
"LogP": 3.193880000000002,
"Molecular Weight": 271.21700000000004,
"QED": 0.8043226920303533
} | C12H9F4N3 | ['[8*]CCC#N', '[9*]n1c([14*])nc2cccc(F)c21', '[8*]CC(F)(F)F'] | [['[8*]CCC#N', '[9*]n1c([14*])nc2cccc(F)c21', ['8', '9']], ['[8*]CC(F)(F)F', '[9*]n1c([14*])nc2cccc(F)c21', ['8', '14']]] |
COc1cc(NC(C)CCN)c2nc(C)ccc2c1.Cl.O | {
"ESOL (logS)": -6.5375554000000005,
"LogP": 2.2981200000000013,
"Molecular Weight": 313.82899999999995,
"QED": 0.8855906066846314
} | C15H24ClN3O2 | ['[3*]OC', '[16*]c1cc([16*])c2nc(C)ccc2c1', '[5*]N[5*]', '[4*]C(C)CCN', 'Cl', 'O'] | [['[3*]OC', '[16*]c1cc([16*])c2nc(C)ccc2c1', ['3', '16']], ['[4*]C(C)CCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c2nc(C)ccc2c1', ['5', '16']]] |
Cc1ccc(C(=O)OCC(=O)NCc2cccs2)s1 | {
"ESOL (logS)": -6.607855600000001,
"LogP": 2.5912200000000007,
"Molecular Weight": 295.385,
"QED": 0.8626415721661187
} | C13H13NO3S2 | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CN1CCN(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1 | {
"ESOL (logS)": -4.408531000000001,
"LogP": 0.8811,
"Molecular Weight": 342.4900000000002,
"QED": 0.8233198931467912
} | C14H22N4O2S2 | ['[5*]NC(=S)N1CCN(C)CC1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N(C)C'] | [['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]NC(=S)N1CCN(C)CC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']]] |
Cc1csc2ncn(CCN3CCCC3=O)c(=O)c12 | {
"ESOL (logS)": -4.324520399999999,
"LogP": 1.38882,
"Molecular Weight": 277.349,
"QED": 0.8516070105447568
} | C13H15N3O2S | ['[9*]n1cnc2scc(C)c2c1=O', '[8*]CC[8*]', '[10*]N1CCCC1=O'] | [['[8*]CC[8*]', '[9*]n1cnc2scc(C)c2c1=O', ['8', '9']], ['[8*]CC[8*]', '[10*]N1CCCC1=O', ['8', '10']]] |
COc1cc(C)ccc1NC(=O)C(=O)NC[C@@H]1CCO[C@H]1c1ccccc1 | {
"ESOL (logS)": -7.215040200000002,
"LogP": 2.836120000000001,
"Molecular Weight": 368.43300000000005,
"QED": 0.7959344118222179
} | C21H24N2O4 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1OCC[C@H]1[15*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[13*][C@@H]1OCC[C@H]1[15*]', ['8', '15']], ['[13*][C@@H]1OCC[C@... |
Oc1cc2ccccc2cc1-c1nnc(S)n1Cc1ccco1 | {
"ESOL (logS)": -5.889294400000001,
"LogP": 3.733900000000001,
"Molecular Weight": 323.37700000000007,
"QED": 0.5638754687070338
} | C17H13N3O2S | ['[16*]c1cc2ccccc2cc1O', '[9*]n1c([14*])nnc1S', '[8*]C[8*]', '[14*]c1ccco1'] | [['[8*]C[8*]', '[9*]n1c([14*])nnc1S', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1c([14*])nnc1S', '[16*]c1cc2ccccc2cc1O', ['14', '16']]] |
Cc1ccc([C@@H](O)CNC(=O)Nc2ccc(C)cc2F)cc1 | {
"ESOL (logS)": -6.422077000000001,
"LogP": 3.2976400000000012,
"Molecular Weight": 302.34900000000005,
"QED": 0.8112613846895094
} | C17H19FN2O2 | ['[16*]c1ccc(C)cc1', '[4*]C[C@@H]([8*])O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1F', ['5', '16']], ['[4*]C[C@@H]([8*])O', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CSc1cccc(S(N)(=O)=O)c1OC1CC1 | {
"ESOL (logS)": -5.0841554,
"LogP": 1.5971000000000002,
"Molecular Weight": 259.352,
"QED": 0.833766847443964
} | C10H13NO3S2 | ['[11*]SC', '[16*]c1cccc(S(N)(=O)=O)c1[16*]', '[3*]O[3*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[15*]C1CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc(S(N)(=O)=O)c1[16*]', ['3', '16']], ['[11*]SC', '[16*]c1cccc(S(N)(=O)=O)c1[16*]', ['11', '16']]] |
CC(C)n1cnnc1SCC(=O)N1CCOCC1 | {
"ESOL (logS)": -4.5904565999999996,
"LogP": 0.8099000000000001,
"Molecular Weight": 270.358,
"QED": 0.7577539853543985
} | C11H18N4O2S | ['[8*]C(C)C', '[9*]n1cnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[9*]n1cnnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
Cc1ccc(NC(=O)NC(C)C(=O)N2CCCCC2)cc1C(N)=O | {
"ESOL (logS)": -5.483249400000001,
"LogP": 1.61642,
"Molecular Weight": 332.4040000000001,
"QED": 0.7799476990699243
} | C17H24N4O3 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCCCC1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
O=C(NCc1ccc2nonc2c1)[C@@H]1CCC(=O)N(Cc2ccccn2)C1 | {
"ESOL (logS)": -6.397300600000001,
"LogP": 1.6727999999999996,
"Molecular Weight": 365.3930000000001,
"QED": 0.7380321829873282
} | C19H19N5O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2nonc2c1', '[10*]N1C[C@H]([15*])CCC1=O', '[8*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C[C@H]([15*])CCC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1C[C@H]([15*])CCC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2nonc2c1', ['8', '16']]] |
Cc1ccccc1N1CCN(C(=O)c2cnc(C3CC3)nc2)C(C)C1 | {
"ESOL (logS)": -5.780313400000002,
"LogP": 3.013320000000002,
"Molecular Weight": 336.4390000000001,
"QED": 0.8644218660327916
} | C20H24N4O | ['[16*]c1ccccc1C', '[5*]N1CCN([5*])C(C)C1', '[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])C(C)C1', ['1', '5']], ['[5*]N1CCN([5*])C(C)C1', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[14*]c1ncc([16*])cn1', '[15*]C1CC1', ['14', '15']]] |
O=[N+]([O-])c1ccc(COc2ccccc2Nc2ncnc3cc4c(cc23)OCCOCCO4)cc1 | {
"ESOL (logS)": -9.490224600000003,
"LogP": 4.648400000000003,
"Molecular Weight": 474.47300000000035,
"QED": 0.3146312577537924
} | C25H22N4O6 | ['[16*]c1ccc([N+](=O)[O-])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1ncnc2cc3c(cc12)OCCOCCO3'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc3c(cc12)OCCOCCO3', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']]] |
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1 | {
"ESOL (logS)": -8.226083400000002,
"LogP": 0.8243000000000031,
"Molecular Weight": 388.51200000000006,
"QED": 0.6132625598160126
} | C21H32N4O3 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H](C)N', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[4... |
Cc1ccc(OCC(=O)C(C#N)c2ccccn2)cc1 | {
"ESOL (logS)": -6.593599,
"LogP": 2.6453000000000007,
"Molecular Weight": 266.3,
"QED": 0.8341960662888533
} | C16H14N2O2 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CC(=O)C([8*])C#N', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]CC(=O)C([8*])C#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC(=O)C([8*])C#N', '[14*]c1ccccn1', ['8', '14']]] |
CCOC(=O)C1CCCN(C(=O)C(NC(C)=O)C(C)C)C1 | {
"ESOL (logS)": -5.657718600000001,
"LogP": 0.9487999999999996,
"Molecular Weight": 298.3830000000001,
"QED": 0.7667610917359472
} | C15H26N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
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