smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C1CSCN1Cc1nc(-c2ccc(N3CCCCC3)cc2)no1 | {
"ESOL (logS)": -6.278202000000002,
"LogP": 2.759800000000001,
"Molecular Weight": 344.44000000000017,
"QED": 0.8497896318559367
} | C17H20N4O2S | ['[10*]N1CSCC1=O', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[10*]N1CSCC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCC(C)C(C)NC(=O)NCCNC(=O)c1ccccc1O | {
"ESOL (logS)": -7.632996799999999,
"LogP": 1.855799999999999,
"Molecular Weight": 307.394,
"QED": 0.5795219108015788
} | C16H25N3O3 | ['[4*]C(C)C(C)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']]] |
Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -5.820697600000001,
"LogP": 2.1220999999999997,
"Molecular Weight": 367.3830000000001,
"QED": 0.7084808846692033
} | C14H10FN3O4S2 | ['[14*]c1cc(N)n(S(=O)(=O)c2ccc(F)cc2)n1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[14*]c1cc(N)n(S(=O)(=O)c2ccc(F)cc2)n1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCCC2(CCOC2)C1 | {
"ESOL (logS)": -3.819462800000002,
"LogP": 2.3099000000000007,
"Molecular Weight": 330.35900000000015,
"QED": 0.8726676449280072
} | C18H19FN2O3 | ['[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2ccc(F)cc12', '[5*]N1CCCC2(CCOC2)C1'] | [['[1*]C([6*])=O', '[5*]N1CCCC2(CCOC2)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2ccc(F)cc12', ['6', '16']]] |
COCCNC(=O)c1cnc(Oc2ccc3c(c2C)B(O)OC3)cn1 | {
"ESOL (logS)": -5.9213862,
"LogP": 0.17121999999999976,
"Molecular Weight": 343.148,
"QED": 0.5693326556757098
} | C16H18BN3O5 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])cn1', '[3*]O[3*]', '[16*]c1ccc2c(c1C)B(O)OC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cnc([14*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc2c(c1C)B(O)OC2', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])cn1', ['6', '14']]] |
COCCN1CCCC2(CCN(C(=O)C3(C)CCCCC3)C2)C1=O | {
"ESOL (logS)": -6.228060200000002,
"LogP": 2.4443,
"Molecular Weight": 336.47600000000017,
"QED": 0.7922040103910497
} | C19H32N2O3 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCC2(CCCN([10*])C2=O)C1', '[1*]C([6*])=O', '[15*]C1(C)CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1(C)CCCCC1', ['6', '15']], ['[4*]CC[8*]', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['8', '10']]] |
CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -9.722617000000003,
"LogP": 4.775700000000004,
"Molecular Weight": 477.73000000000036,
"QED": 0.4790456470295646
} | C29H51NO4 | ['[8*][C@H](C)[C@H](O)[C@@H](O)[C@@H](CC)C(C)C', '[15*][C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C'] | [['[8*][C@H](C)[C@H](O)[C@@H](O)[C@@H](CC)C(C)C', '[15*][C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C', ['8', '15']]] |
CC(C)(C)c1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)cc1 | {
"ESOL (logS)": -8.126775800000004,
"LogP": 4.212600000000004,
"Molecular Weight": 505.6190000000002,
"QED": 0.4155869506603884
} | C27H28FN5O2S | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cc(=O)n2nc([14*])sc2n1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)n2nc([14*])sc2n1', ['8', '14']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc(=O)n2nc([14*])sc2n1', '[16*]c1ccc... |
c1ccc2c(Cc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1 | {
"ESOL (logS)": -15.726784600000007,
"LogP": 7.498400000000008,
"Molecular Weight": 540.7730000000003,
"QED": 0.19667362884495174
} | C34H40N2O2S | ['[14*]c1sc2ccccc2c1[16*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[8*]C[8*]', '[14*]c1sc2ccccc2c1[16*]', ['8',... |
O=C(c1ccccn1)N1CCN(c2ccc(-n3cccc3)nn2)CC1 | {
"ESOL (logS)": -4.7607356,
"LogP": 1.6246999999999998,
"Molecular Weight": 334.3830000000001,
"QED": 0.7281185639454554
} | C18H18N6O | ['[1*]C([6*])=O', '[14*]c1ccccn1', '[5*]N1CCN([5*])CC1', '[14*]c1ccc([14*])nn1', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[9*]n1cccc1', '[14*]c1ccc([14*])nn1', ['9', '14']]] |
COc1cc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1OC | {
"ESOL (logS)": -8.712348600000002,
"LogP": 3.8461000000000016,
"Molecular Weight": 419.88800000000015,
"QED": 0.5625599070966772
} | C20H23ClFN5O2 | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[14*]c1nc2c([16*])c(Cl)cnc2[nH]1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCNCC1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c([16*])c(Cl)cnc2[nH]1', ['5', '16']], ['[4*]C[8*]', '[15*]C1CCNCC1', ['8', '15']], ['[14*]c1nc2c([16*])c(Cl)cnc2[nH]1', '[16*]c1cc([16*])c(... |
COc1cc(/C=C/C(=O)c2ccccc2)ccc1OCCCCN1CCCCC1 | {
"ESOL (logS)": -12.714673400000006,
"LogP": 5.2362000000000055,
"Molecular Weight": 393.5270000000004,
"QED": 0.314463183761616
} | C25H31NO3 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[6*]C(=O)C=[7*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[6*]C(=O)C=[7*]', '[16*]c1ccccc1', ['6', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[6*]C(=O)C=[7*]', ['7', '7']... |
O=C1/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC(=S)N1Cc1ccco1 | {
"ESOL (logS)": -8.830556400000003,
"LogP": 5.703500000000004,
"Molecular Weight": 446.34700000000015,
"QED": 0.37998460768091463
} | C19H12BrNO3S2 | ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc([14*])o1', '[16*]c1ccc(Br)cc1', '[8*]C[8*]', '[14*]c1ccco1'] | [['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc([14*])o1', ['7', '7']], ['[8*]C[8*]', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[7*]=Cc1ccc([14*])o1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
Cc1ocnc1CNC(=O)Nc1ccc(CC(=O)N(C)C)cc1 | {
"ESOL (logS)": -6.324752800000001,
"LogP": 1.93542,
"Molecular Weight": 316.36100000000005,
"QED": 0.8821548647046736
} | C16H20N4O3 | ['[14*]c1ncoc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncoc1C', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', ... |
COC(=O)CC1CCCCN1S(=O)(=O)N1CCCC(C)C1 | {
"ESOL (logS)": -5.380162800000001,
"LogP": 1.3807,
"Molecular Weight": 318.43900000000014,
"QED": 0.7345695236996833
} | C14H26N2O4S | ['[3*]OC', '[1*]C(=O)C[8*]', '[13*]C1CCCCN1S(=O)(=O)N1CCCC(C)C1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[13*]C1CCCCN1S(=O)(=O)N1CCCC(C)C1', ['8', '13']]] |
O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -7.7373154000000035,
"LogP": 4.435900000000005,
"Molecular Weight": 377.53200000000015,
"QED": 0.8551579473696799
} | C24H31N3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[5*]N1CCN([5*])CC1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)NCCc1nc[nH]n1 | {
"ESOL (logS)": -6.341403400000001,
"LogP": 1.9247199999999995,
"Molecular Weight": 330.77900000000005,
"QED": 0.7477646762611099
} | C15H15ClN6O | ['[9*]n1cc([16*])c(C)n1', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(C)n1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1nc[nH]n1', ['8', '14']], ['[9*]n1cc([16*])c(C)n1', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
Cn1nc(C(=O)Nc2ccccc2OC(F)(F)F)ccc1=O | {
"ESOL (logS)": -4.822713,
"LogP": 1.9312,
"Molecular Weight": 313.235,
"QED": 0.9395205045676
} | C13H10F3N3O3 | ['[14*]c1ccc(=O)n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', ['6', '14']]] |
Cc1ccc(C)c(NC(=O)c2nc(C)c(C)nc2C(N)=O)c1 | {
"ESOL (logS)": -4.812477599999999,
"LogP": 2.06148,
"Molecular Weight": 298.346,
"QED": 0.9057652981211352
} | C16H18N4O2 | ['[16*]c1cc(C)ccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc(C)c(C)nc1[14*]', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)c(C)nc1[14*]', ['6', '14']], ['[6*]C(N)=O', '[14*]c1nc(C)c(C)nc1[14*]', ['6', '14']]] |
OC1CCCCC1C1(NC(=S)Nc2ccccc2)CCCCC1 | {
"ESOL (logS)": -6.454590600000003,
"LogP": 4.227000000000003,
"Molecular Weight": 332.51300000000026,
"QED": 0.7250012129749154
} | C19H28N2OS | ['[15*]C1(C2CCCCC2O)CCCCC1', '[5*]NC(=S)N[5*]', '[16*]c1ccccc1'] | [['[15*]C1(C2CCCCC2O)CCCCC1', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CN1Cc2c(C3=CCN(CCS(=O)(=O)N(C)C)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21 | {
"ESOL (logS)": -8.133992200000003,
"LogP": 3.2993000000000023,
"Molecular Weight": 469.5860000000002,
"QED": 0.6208973048001946
} | C24H28FN5O2S | ['[5*]N1CC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)CC1', '[4*]CCS([12*])(=O)=O', '[5*]N(C)C'] | [['[4*]CCS([12*])(=O)=O', '[5*]N1CC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)CC1', ['4', '5']], ['[5*]N(C)C', '[4*]CCS([12*])(=O)=O', ['5', '12']]] |
Cc1cc2c(cc1C)-c1oc(C(=O)N3CCN(Cc4ccccc4)CC3)c(C)c1C(=O)C2=O | {
"ESOL (logS)": -7.125174800000003,
"LogP": 4.208860000000003,
"Molecular Weight": 442.5150000000002,
"QED": 0.5685606144490829
} | C27H26N2O4 | ['[14*]c1oc2c(c1C)C(=O)C(=O)c1cc(C)c(C)cc1-2', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc2c(c1C)C(=O)C(=O)c1cc(C)c(C)cc1-2', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)no1 | {
"ESOL (logS)": -5.383501200000001,
"LogP": 2.7277200000000015,
"Molecular Weight": 322.7480000000001,
"QED": 0.9401905825663849
} | C15H15ClN2O4 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(Cl)c2c(c1)OCCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cc(Cl)c2c(c1)OCCCO2', ['8', '16']]] |
c1ccc(C2CCN(c3nccnc3C3CN(c4ccc5ccccc5n4)C3)C2)cc1 | {
"ESOL (logS)": -7.908805200000003,
"LogP": 4.622500000000004,
"Molecular Weight": 407.5210000000002,
"QED": 0.4938351760107071
} | C26H25N5 | ['[16*]c1ccccc1', '[5*]N1CCC([15*])C1', '[14*]c1nccnc1[14*]', '[5*]N1CC([15*])C1', '[14*]c1ccc2ccccc2n1'] | [['[5*]N1CCC([15*])C1', '[14*]c1nccnc1[14*]', ['5', '14']], ['[5*]N1CC([15*])C1', '[14*]c1ccc2ccccc2n1', ['5', '14']], ['[14*]c1nccnc1[14*]', '[5*]N1CC([15*])C1', ['14', '15']], ['[5*]N1CCC([15*])C1', '[16*]c1ccccc1', ['15', '16']]] |
COc1c(Cl)cccc1NC(=O)N(C)Cc1cc(C)on1 | {
"ESOL (logS)": -6.475088200000001,
"LogP": 3.3089200000000014,
"Molecular Weight": 309.75300000000004,
"QED": 0.9405310925919724
} | C14H16ClN3O3 | ['[3*]OC', '[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(C)on1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cccc(Cl)c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
CCCNC(=O)Nc1nnc(C(CC)CC)s1 | {
"ESOL (logS)": -7.346641,
"LogP": 2.973200000000001,
"Molecular Weight": 256.37499999999994,
"QED": 0.8219157380502167
} | C11H20N4OS | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(CC)CC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(CC)CC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Cc1nc(-c2ccc(CNC(=O)C3CC=CCC3)cc2)cs1 | {
"ESOL (logS)": -7.050458200000001,
"LogP": 4.091020000000003,
"Molecular Weight": 312.43799999999993,
"QED": 0.8639807963983213
} | C18H20N2OS | ['[14*]c1csc(C)n1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nnc(CCNC(=O)[C@@H](N)C(C)(C)C)s1 | {
"ESOL (logS)": -4.4810555999999995,
"LogP": 0.8786199999999992,
"Molecular Weight": 256.375,
"QED": 0.8376353895567837
} | C11H20N4OS | ['[14*]c1nnc(C)s1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C(C)(C)C'] | [['[1*]C(=O)[C@@H](N)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nnc(C)s1', ['8', '14']]] |
COCCNC(=O)NC(C)c1ccc(OC)cc1OC | {
"ESOL (logS)": -7.4520599999999995,
"LogP": 1.7103999999999997,
"Molecular Weight": 282.34000000000003,
"QED": 0.747043025048283
} | C14H22N2O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']... |
CCCNC(=O)CCC(C#N)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.7732426000000014,
"LogP": 3.253580000000002,
"Molecular Weight": 264.756,
"QED": 0.8574395250661702
} | C14H17ClN2O | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)CCC([8*])C#N', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CCC([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([8*])C#N', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C1NC(=O)C(=NNC(=O)C2COc3ccccc3O2)C(=O)N1 | {
"ESOL (logS)": -1.7918170000000004,
"LogP": -1.3354,
"Molecular Weight": 318.24500000000006,
"QED": 0.5778635326578925
} | C13H10N4O6 | ['[6*]C(=O)NN=C1C(=O)NC(=O)NC1=O', '[13*]C1COc2ccccc2O1'] | [['[6*]C(=O)NN=C1C(=O)NC(=O)NC1=O', '[13*]C1COc2ccccc2O1', ['6', '13']]] |
CCN(CCCCNC1=CC(=O)C(NCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC | {
"ESOL (logS)": -20.521458400000004,
"LogP": 4.707000000000003,
"Molecular Weight": 576.7820000000003,
"QED": 0.17335691280535212
} | C34H48N4O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCCC[4*]', '[5*]NC1=CC(=O)C(N[5*])=CC1=O', '[4*]CCCC[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]NC1=CC(=O)C(N[5*])=CC1=O', ['4', '5']], ['[4*]CCCC[4*]', '[5*]NC1=CC(=O)C(N[5*])=CC1=O', ['4', '5']], ['[4*]CCC... |
CC1CCN(Cc2ccc3nc(NC(=O)N/N=C/c4ccccc4O)sc3c2)CC1 | {
"ESOL (logS)": -8.337282400000003,
"LogP": 4.389400000000003,
"Molecular Weight": 423.5420000000002,
"QED": 0.41936245417557955
} | C22H25N5O2S | ['[5*]N1CCC(C)CC1', '[4*]C[8*]', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[1*]C(=O)N/N=C/c1ccccc1O'] | [['[1*]C(=O)N/N=C/c1ccccc1O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC(C)CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc2ccc([16*])cc2s1', ['8', '16']]] |
CCCCN(CC(N)=O)C(=O)Cc1ccc(F)c(Br)c1 | {
"ESOL (logS)": -8.3764754,
"LogP": 2.2447,
"Molecular Weight": 345.212,
"QED": 0.8238624582926017
} | C14H18BrFN2O2 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(Br)c1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(Br)c1', ['8', '16']]] |
COC(=O)c1sccc1S(=O)(=O)N1c2cc(F)ccc2NC(=O)C1C | {
"ESOL (logS)": -5.3734530000000005,
"LogP": 2.2096999999999998,
"Molecular Weight": 384.41000000000014,
"QED": 0.8193350305524227
} | C15H13FN2O5S2 | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', '[5*]N1c2cc(F)ccc2NC(=O)C1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1c2cc(F)ccc2NC(=O)C1C', '[12*]S(=O)(=O)c1ccsc1[14*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', ['6', '14']]] |
Cc1cc(C(=O)NCc2cnc(C)s2)n(C)n1 | {
"ESOL (logS)": -4.1127946,
"LogP": 1.4234399999999998,
"Molecular Weight": 250.32700000000003,
"QED": 0.8959684323854986
} | C11H14N4OS | ['[14*]c1cc(C)nn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)nn1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1cccc(Br)c1 | {
"ESOL (logS)": -9.330208800000001,
"LogP": 4.080600000000003,
"Molecular Weight": 453.13400000000007,
"QED": 0.5115980058984706
} | C17H15Br2N3O2 | ['[1*]C(=O)CCC(=O)N/N=C/c1cccc(Br)c1', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)CCC(=O)N/N=C/c1cccc(Br)c1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']]] |
CC1Nc2ncnc(N3CCc4ccccc4C3)c2N(Cc2ccc(Br)cc2)C1=O.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.130860800000004,
"LogP": 4.782300000000004,
"Molecular Weight": 578.3890000000004,
"QED": 0.46182055142741757
} | C25H23BrF3N5O3 | ['[8*]CN1C(=O)C(C)Nc2ncnc([14*])c21', '[5*]N1CCc2ccccc2C1', '[16*]c1ccc(Br)cc1', 'O=C(O)C(F)(F)F'] | [['[5*]N1CCc2ccccc2C1', '[8*]CN1C(=O)C(C)Nc2ncnc([14*])c21', ['5', '14']], ['[8*]CN1C(=O)C(C)Nc2ncnc([14*])c21', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
O=C(CCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O | {
"ESOL (logS)": -8.1246764,
"LogP": 1.6483,
"Molecular Weight": 418.42700000000013,
"QED": 0.6791347882638115
} | C19H18N2O7S | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O'] | [['[1*]C(=O)CC[4*]', '[3*]OC[8*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[3*]OC[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', ... |
COc1c(C)cc(Cl)cc1-c1nc(C)nc(N)n1 | {
"ESOL (logS)": -4.077012399999999,
"LogP": 2.3996399999999998,
"Molecular Weight": 264.71599999999995,
"QED": 0.9015250233281875
} | C12H13ClN4O | ['[3*]OC', '[16*]c1cc(Cl)cc(C)c1[16*]', '[14*]c1nc(C)nc(N)n1'] | [['[3*]OC', '[16*]c1cc(Cl)cc(C)c1[16*]', ['3', '16']], ['[14*]c1nc(C)nc(N)n1', '[16*]c1cc(Cl)cc(C)c1[16*]', ['14', '16']]] |
CCOC(=O)c1c(C)c(S(=O)(=O)NC(C)(C)CC)c(C)n1C | {
"ESOL (logS)": -7.3726802000000005,
"LogP": 2.28554,
"Molecular Weight": 330.4500000000001,
"QED": 0.8118799931210076
} | C15H26N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1c(C)c([14*])n(C)c1C', '[5*]N[5*]', '[4*]C(C)(C)CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C(C)(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)c([14*])n(C)c1C', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1c(C)c([14*])n(C)c1C', ['6', '14']]] |
Cc1csc(C(C)NC(=O)Nc2cc(-c3nnco3)ccc2C)n1 | {
"ESOL (logS)": -6.727517600000002,
"LogP": 3.6926400000000017,
"Molecular Weight": 343.4120000000001,
"QED": 0.7533677908110956
} | C16H17N5O2S | ['[14*]c1nc(C)cs1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[14*]c1nnco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[4*]C([8*])C', '[14*]c1nc(C)cs1', ['8', '14']], ['[14*]c1nnco1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
CCC(=O)N1CCC[C@@H]1[C@@H]1CCC[NH+]1[C@@H](C)c1nc(C2CC2)no1 | {
"ESOL (logS)": -6.194896200000001,
"LogP": 1.4563,
"Molecular Weight": 333.45600000000013,
"QED": 0.8859147637868688
} | C18H29N4O2+ | ['[1*]C(=O)CC', '[5*]N1CCC[C@@H]1[C@@H]1CCC[NH+]1[5*]', '[4*][C@H]([8*])C', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[1*]C(=O)CC', '[5*]N1CCC[C@@H]1[C@@H]1CCC[NH+]1[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N1CCC[C@@H]1[C@@H]1CCC[NH+]1[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
O=C(CCSc1ccc(Br)cc1)NC1CC1 | {
"ESOL (logS)": -7.2256072000000025,
"LogP": 3.209900000000002,
"Molecular Weight": 300.22100000000006,
"QED": 0.8460765273727464
} | C12H14BrNOS | ['[1*]C(=O)CC[4*]', '[11*]S[11*]', '[16*]c1ccc(Br)cc1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[11*]S[11*]', '[16*]c1ccc(Br)cc1', ['11', '16']]] |
O=C(c1sccc1C1CC1)N1CCCN(Cc2cscn2)CC1 | {
"ESOL (logS)": -6.785518800000001,
"LogP": 3.430100000000002,
"Molecular Weight": 347.509,
"QED": 0.8500837606550085
} | C17H21N3OS2 | ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[15*]C1CC1', '[5*]N1CCCN([5*])CC1', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']], ['[15*]C1CC1', '[14*]c1sccc1[16*]', ['15', '16']]] |
COC12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CC=CC4)C3=O)N1C[C@H]1N[C@H]12 | {
"ESOL (logS)": -4.070726600000002,
"LogP": -0.7380999999999978,
"Molecular Weight": 386.40800000000013,
"QED": 0.3678757151079016
} | C19H22N4O5 | ['[3*]OC', '[15*][C@H]1C2=C(C(=O)C(C)=C(N3CC=CC3)C2=O)N2C[C@H]3N[C@H]3C12[15*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[15*][C@H]1C2=C(C(=O)C(C)=C(N3CC=CC3)C2=O)N2C[C@H]3N[C@H]3C12[15*]', ['3', '13']], ['[4*]C[8*]', '[15*][C@H]1C2=C(C(=O)C(C)=C(N3CC=CC3)C2=O)N2C[C@H]3N[C@H]3C12[15*]', ['8', '15']]] |
Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(-c3nnn[nH]3)ccc2n1C/C(F)=C/CN.Cl | {
"ESOL (logS)": -9.630286000000002,
"LogP": 3.281020000000001,
"Molecular Weight": 506.0070000000001,
"QED": 0.39709958262450074
} | C22H25ClFN7O2S | ['[9*]n1c(C)c([16*])c2cc([16*])ccc21', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N(C)C', '[14*]c1nnn[nH]1', '[7*]=C(F)C[8*]', '[7*]=CCN', 'Cl'] | [['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[7*]=C(F)C[8*]', '[7*]=CCN', ['7', '7']], ['[7*]=C(F)C[8*]', '[9*]n1c(C)c([16*])c2cc([16*])ccc21', ['8', '9']], ['[14*]c1nnn[nH]1', '[9*]n1c(C)c([16*])c2cc([16*])ccc21', ['14', '16']], ['[9*]n1c(C)c([16*])c2cc([16*])ccc21', '[12*]S(=O)(=O)c1cccc([16*])c1',... |
COc1ccc(OC)c(CN(C)C(=O)c2ccc(C)nc2)c1 | {
"ESOL (logS)": -6.826254200000001,
"LogP": 2.6794200000000012,
"Molecular Weight": 300.358,
"QED": 0.8516441876773577
} | C17H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(C)nc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Nc1ncnc2c1c1cc(-c3ccco3)ccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -4.226797199999999,
"LogP": 1.0381999999999993,
"Molecular Weight": 382.3760000000001,
"QED": 0.4119939731652782
} | C19H18N4O5 | ['[9*]n1c2ccc([16*])cc2c2c(N)ncnc21', '[14*]c1ccco1', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1c2ccc([16*])cc2c2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']], ['[14*]c1ccco1', '[9*]n1c2ccc([16*])cc2c2c(N)ncnc21', ['14', '16']]] |
Cc1nc(CN2CCC(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)cs1 | {
"ESOL (logS)": -12.594108000000004,
"LogP": 7.239720000000006,
"Molecular Weight": 528.5620000000001,
"QED": 0.3024675437765559
} | C26H26F6N2OS | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N1CCC([15*])([15*])CC1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '... |
COc1nc(C)cnc1NS(=O)(=O)c1cccc(C(=O)NCCO)c1-c1ccc(CC(C)C)cc1 | {
"ESOL (logS)": -11.676023600000004,
"LogP": 3.1820200000000023,
"Molecular Weight": 498.60500000000036,
"QED": 0.39127195092691125
} | C25H30N4O5S | ['[3*]OC', '[14*]c1ncc(C)nc1[14*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO', '[16*]c1ccc([16*])cc1', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncc(C)nc1[14*]', ['3', '14']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1[16*]', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc(C)nc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1[16*]', ['6', '16']]... |
CCOC(=O)c1c(C)oc2nc(CNCc3ccccc3)nc(N)c12 | {
"ESOL (logS)": -7.421724199999999,
"LogP": 2.5799199999999995,
"Molecular Weight": 340.38300000000004,
"QED": 0.6646717484514642
} | C18H20N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(N)c2c([16*])c(C)oc2n1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(N)c2c([16*])c(C)oc2n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(N)c2c([16*])c(C)oc2n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1... |
O=C(Cc1csc(Nc2ncccn2)n1)NCc1cccs1 | {
"ESOL (logS)": -7.3770142000000005,
"LogP": 2.597100000000001,
"Molecular Weight": 331.42600000000004,
"QED": 0.725604825034883
} | C14H13N5OS2 | ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[14*]c1ncccn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1C[C@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 | {
"ESOL (logS)": -4.761106800000002,
"LogP": 2.9292000000000016,
"Molecular Weight": 472.5340000000003,
"QED": 0.49110364210052837
} | C26H32O8 | ['[13*][C@@H]1OC(=O)[C@H]2O[C@]23[C@@]2(C)[C@H](CC[C@@]13C)[C@@]13COC(=O)C[C@@H]1OC(C)(C)[C@@H]3C[C@@H]2O', '[16*]c1ccoc1'] | [['[13*][C@@H]1OC(=O)[C@H]2O[C@]23[C@@]2(C)[C@H](CC[C@@]13C)[C@@]13COC(=O)C[C@@H]1OC(C)(C)[C@@H]3C[C@@H]2O', '[16*]c1ccoc1', ['13', '16']]] |
COc1ccccc1OCC(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -6.988217800000001,
"LogP": 3.2653200000000018,
"Molecular Weight": 256.30099999999993,
"QED": 0.770145472771439
} | C16H16O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC([6*])=O', '[16*]c1ccc(C)cc1'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1 | {
"ESOL (logS)": -6.857527400000002,
"LogP": 4.001200000000003,
"Molecular Weight": 290.4469999999999,
"QED": 0.879600428107135
} | C19H30O2 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[15*][C@@H]1CC[C@@H](O)C[C@H]1[15*]', '[8*]CCCO'] | [['[8*]CCCO', '[15*][C@@H]1CC[C@@H](O)C[C@H]1[15*]', ['8', '15']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[15*][C@@H]1CC[C@@H](O)C[C@H]1[15*]', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ccnc(C(N)=O)c3Cl)c(F)c1)c(C)n2C | {
"ESOL (logS)": -9.893811000000003,
"LogP": 4.740320000000003,
"Molecular Weight": 508.93700000000024,
"QED": 0.38996435931319867
} | C26H22ClFN4O4 | ['[8*]CC', '[16*]c1ccc2c(c1)c(=O)c([16*])c(C)n2C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[14*]c1nccc([16*])c1Cl', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1nccc([16*])c1Cl', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1nccc([16*])c1Cl', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)c(=O)c([16*])c(C)n2C'... |
Cc1sc2nc(CSc3ccccc3O)nc(N)c2c1C | {
"ESOL (logS)": -5.949713000000002,
"LogP": 3.8882400000000024,
"Molecular Weight": 317.43900000000014,
"QED": 0.7170800371361588
} | C15H15N3OS2 | ['[14*]c1nc(N)c2c(C)c(C)sc2n1', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccccc1O'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nc(N)c2c(C)c(C)sc2n1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccccc1O', ['11', '16']]] |
COC(=O)C1=C(C(=O)OC)C2Nc3ccccc3C23CC(C(=O)OC)N(C(=O)Nc2ccccc2F)C3=N1 | {
"ESOL (logS)": -6.793427800000002,
"LogP": 2.3491999999999997,
"Molecular Weight": 522.4890000000003,
"QED": 0.4615722703685144
} | C26H23FN4O7 | ['[3*]OC', '[1*]C(=O)C1=C(C([1*])=O)C2Nc3ccccc3C23CC([13*])N([5*])C3=N1', '[3*]OC', '[1*]C([6*])=O', '[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C1=C(C([1*])=O)C2Nc3ccccc3C23CC([13*])N([5*])C3=N1', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(C([1*])=O)C2Nc3ccccc3C23CC([13*])N([5*])C3=N1', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[1*]C(=O)C1=C(C([1*])=O)C2Nc3ccccc3C23CC([13*])N([5*])C3=N1', ['1', '5']], ['[1*]C([1... |
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 | {
"ESOL (logS)": -8.114791400000001,
"LogP": 2.5948,
"Molecular Weight": 514.5270000000003,
"QED": 0.30953917136183184
} | C27H30O10 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1oc2c([16*])c(O)cc(O)c2c(=O)c1[16*]', '[7*]=CC[8*]', '[7*]=C(C)C', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O', ['3', '13']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1oc2c([16*])c(O)cc(O)c2c(=O)c1[16*]', ['3', '16']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[14*]c1oc2c([16*])c(O)cc(O)c2c(=O)c1[16*]', ['8', '16']], [... |
CCOC(=O)C(C)Sc1ccc(NC(C)=O)nn1 | {
"ESOL (logS)": -5.6794022,
"LogP": 1.4786999999999997,
"Molecular Weight": 269.32599999999996,
"QED": 0.6438117693414002
} | C11H15N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ccc([14*])nn1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']]] |
COc1ccccc1-c1cc(-c2ccco2)nc(N)n1 | {
"ESOL (logS)": -5.207657599999999,
"LogP": 2.9943999999999997,
"Molecular Weight": 267.28799999999995,
"QED": 0.7891838453418321
} | C15H13N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1cc([14*])nc(N)n1', '[14*]c1ccco1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[14*]c1cc([14*])nc(N)n1', '[14*]c1ccco1', ['14', '14']], ['[14*]c1cc([14*])nc(N)n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3cc(F)ccc3F)cc2)C1 | {
"ESOL (logS)": -6.979840600000002,
"LogP": 2.7346000000000013,
"Molecular Weight": 449.52300000000014,
"QED": 0.7781267046757079
} | C22H25F2N3O3S | ['[5*]N1CC[C@@H](N)C1', '[1*]C([6*])=O', '[5*]N1CCCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@H](N)C1', ['1', '5']], ['[5*]N1CCCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC[C@H]1[13*]', ['6', '13']], ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1cc(F)ccc1F', ['16', '16']]] |
Cc1cc(C)nc(OCCC2CCCCN2C(=O)OC(C)(C)C)n1 | {
"ESOL (logS)": -6.8504998000000015,
"LogP": 3.6519400000000024,
"Molecular Weight": 335.44800000000004,
"QED": 0.8400939291098428
} | C18H29N3O3 | ['[14*]c1nc(C)cc(C)n1', '[3*]O[3*]', '[4*]CC[8*]', '[5*]N1CCCCC1[13*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(C)cc(C)n1', ['3', '14']], ['[4*]CC[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
COC(=O)Oc1cc2cc(-c3ccc4c(c3)OCO4)c(=O)oc2cc1OC(=O)OC | {
"ESOL (logS)": -6.160629400000002,
"LogP": 3.4791000000000016,
"Molecular Weight": 414.32200000000023,
"QED": 0.35775136334447466
} | C20H14O10 | ['[3*]OC', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1cc2cc([16*])c(=O)oc2cc1[16*]', '[16*]c1ccc2c(c1)OCO2', '[3*]O[3*]', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[16*]c1cc2cc([16*])c(=O)oc2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2cc([16*])c(=O)oc2cc1[16*]', ['3', '16']], ['[16*]c1cc2cc(... |
COC(=O)CNC(=O)CSc1nccn1-c1cccc(C)c1C | {
"ESOL (logS)": -7.063537800000001,
"LogP": 1.8704399999999994,
"Molecular Weight": 333.4130000000001,
"QED": 0.6452412377516116
} | C16H19N3O3S | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1ccnc1[14*]', '[16*]c1cccc(C)c1C'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1ccnc1[14*]', '[16*]c1cccc(C)c1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-n2ccc(C(F)(F)F)n2)n1)C1CC1 | {
"ESOL (logS)": -8.993764200000001,
"LogP": 3.496900000000002,
"Molecular Weight": 381.40600000000006,
"QED": 0.7641664486365245
} | C17H22F3N7 | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[15*]C1CC1', '[9*]n1ccc([14*])n1', '[8*]C(F)(F)F', '[15*]C1CC1'] | [['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[8*]C(F)(F)F', '[9*]n1ccc([14*])n1', ['8', '14']], ['[4*][C@@H]([8*])C', '[15*]C1CC1', ['8', '15']], ['... |
O=S(=O)(N/N=C/c1cccc[n+]1[O-])c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.212904,
"LogP": 1.2857999999999998,
"Molecular Weight": 311.75,
"QED": 0.3993602186808432
} | C12H10ClN3O3S | ['O=S(=O)(N/N=C/c1cccc[n+]1[O-])c1ccc(Cl)cc1'] | [] |
CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccccn3)cc(-c3ccc(Cl)cc3)c(C#N)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | {
"ESOL (logS)": -10.973307200000002,
"LogP": 3.357980000000002,
"Molecular Weight": 638.0290000000002,
"QED": 0.26063181894031406
} | C31H28ClN3O10 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[9*]n1c([14*])cc([16*])c(C#N)c1=O', '[14*]c1ccccn1', '[16*]c1ccc(Cl)cc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C... |
O=C(CN1C(=O)CCCc2ccccc21)NC1CCCC1 | {
"ESOL (logS)": -5.158786000000001,
"LogP": 2.4147000000000007,
"Molecular Weight": 286.3750000000001,
"QED": 0.9273835458146197
} | C17H22N2O2 | ['[1*]C(=O)CN1C(=O)CCCc2ccccc21', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CN1C(=O)CCCc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
CC(OCC1CCCCO1)C(=O)Nc1ccccn1 | {
"ESOL (logS)": -6.105224,
"LogP": 1.9942999999999997,
"Molecular Weight": 264.325,
"QED": 0.8832280874439528
} | C14H20N2O3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCCO1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']]] |
O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccco1 | {
"ESOL (logS)": -4.8770526,
"LogP": 2.2234999999999996,
"Molecular Weight": 292.298,
"QED": 0.5805083174912785
} | C16H12N4O2 | ['[9*]n1cnc2c(cnn2[9*])c1=O', '[16*]c1ccccc1', '[8*]C[8*]', '[14*]c1ccco1'] | [['[8*]C[8*]', '[9*]n1cnc2c(cnn2[9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1cnc2c(cnn2[9*])c1=O', '[16*]c1ccccc1', ['9', '16']]] |
O=C(OCCc1cccc(O)c1)c1c(O)nc2cc(Cl)ccc2c1O | {
"ESOL (logS)": -6.581378000000001,
"LogP": 3.404500000000001,
"Molecular Weight": 359.76500000000004,
"QED": 0.6171962402259631
} | C18H14ClNO5 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1cccc(O)c1', '[16*]c1c(O)nc2cc(Cl)ccc2c1O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1c(O)nc2cc(Cl)ccc2c1O', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
CNC(=O)/C(=N/OC)c1ccccc1COc1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -8.1169908,
"LogP": 2.2702999999999998,
"Molecular Weight": 343.33900000000006,
"QED": 0.47177769693474203
} | C17H17N3O5 | ['[5*]NC', '[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([N+](=O)[O-])c1', ['3', '16']], ['[4*]C[8*]', '[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', ['8', '16']]] |
C[N+](C)(CCCCCC[N+](C)(C)Cc1ccc(S)cc1)Cc1ccc(S)cc1.[Br-].[Br-] | {
"ESOL (logS)": -11.104650800000003,
"LogP": -0.31459999999999666,
"Molecular Weight": 578.5240000000001,
"QED": 0.204230956677534
} | C24H38Br2N2S2 | ['[5*][N+]([5*])(C)C', '[4*]CCCCCC[4*]', '[5*][N+]([5*])(C)C', '[4*]C[8*]', '[16*]c1ccc(S)cc1', '[4*]C[8*]', '[16*]c1ccc(S)cc1', '[Br-]', '[Br-]'] | [['[4*]CCCCCC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]C[8*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]C[8*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(S)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(S)cc1', ['8', '16']]] |
CCn1cc(C)c(-c2cccc(OC)c2)c(C#N)c1=O | {
"ESOL (logS)": -5.1756162,
"LogP": 2.7239000000000013,
"Molecular Weight": 268.316,
"QED": 0.8596538336909727
} | C16H16N2O2 | ['[8*]CC', '[9*]n1cc(C)c([16*])c(C#N)c1=O', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CC', '[9*]n1cc(C)c([16*])c(C#N)c1=O', ['8', '9']], ['[9*]n1cc(C)c([16*])c(C#N)c1=O', '[16*]c1cccc([16*])c1', ['16', '16']]] |
CNC(=S)N/N=C/c1ccc2ccccc2n1 | {
"ESOL (logS)": -3.5522405999999997,
"LogP": 1.6625999999999999,
"Molecular Weight": 244.32300000000004,
"QED": 0.4790778068101356
} | C12H12N4S | ['CNC(=S)N/N=C/c1ccc2ccccc2n1'] | [] |
COc1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1 | {
"ESOL (logS)": -5.577923800000001,
"LogP": 2.3742,
"Molecular Weight": 281.319,
"QED": 0.795080086954634
} | C15H15N5O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1ccc2nnc([14*])n2n1', '[5*]N[5*]', '[15*]C1CC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc2nnc([14*])n2n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[14*]c1ccc2nnc([14*])n2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 | {
"ESOL (logS)": -6.703246199999999,
"LogP": 1.4667999999999999,
"Molecular Weight": 284.381,
"QED": 0.8043773924986215
} | C13H20N2O3S | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cncc(NC)c4)c23)CC1 | {
"ESOL (logS)": -11.051349000000002,
"LogP": 4.197600000000003,
"Molecular Weight": 554.6550000000002,
"QED": 0.27532401825511127
} | C30H34N8O3 | ['[1*]C(=O)C=C', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1nc([14*])c2c([16*])c[nH]c2n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1', '[16*]c1cncc([16*])c1', '[5*]NC'] | [['[1*]C(=O)C=C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc([14*])c2c([16*])c[nH]c2n1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c([16*])c[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc(... |
CO[C@H]1CC[C@]23C=C[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]4CCC[C@H](CC(=O)O[C@H]5C[C@@]6(O[C@H]5C/C=C/C/C=C\C[C@@H](O)C(=O)O)O[C@]5(CC[C@@H]6C)C[C@@H](OC)[C@H](Cl)[C@@H](CC[C@H](C)[C@H](O)[C@H](O)[C@H]1O2)O5)O4)O3 | {
"ESOL (logS)": -14.809448200000006,
"LogP": 5.518700000000006,
"Molecular Weight": 1013.6560000000003,
"QED": 0.09474322325252447
} | C52H81ClO17 | ['[3*]OC', '[13*][C@@H]1O[C@@]23C[C@@H]1OC(=O)C[C@H]1CCC[C@@H](C[C@@H](O)C[C@H](O)C[C@H]4O[C@]5(C=C[C@@H]4C)CC[C@H]([15*])[C@H](O5)[C@@H](O)[C@@H](O)[C@@H](C)CC[C@H]4O[C@@](CC[C@@H]2C)(C[C@@H]([15*])[C@@H]4Cl)O3)O1', '[7*]=CC[8*]', '[7*]=CCC=[7*]', '[7*]=CC[C@@H](O)C(=O)O', '[3*]OC'] | [['[3*]OC', '[13*][C@@H]1O[C@@]23C[C@@H]1OC(=O)C[C@H]1CCC[C@@H](C[C@@H](O)C[C@H](O)C[C@H]4O[C@]5(C=C[C@@H]4C)CC[C@H]([15*])[C@H](O5)[C@@H](O)[C@@H](O)[C@@H](C)CC[C@H]4O[C@@](CC[C@@H]2C)(C[C@@H]([15*])[C@@H]4Cl)O3)O1', ['3', '15']], ['[3*]OC', '[13*][C@@H]1O[C@@]23C[C@@H]1OC(=O)C[C@H]1CCC[C@@H](C[C@@H](O)C[C@H](O)C[C@H]... |
CCN(C(=O)CN1C(=O)NC2(CCCC2)C1=O)c1nc2c(C)cccc2s1 | {
"ESOL (logS)": -6.578156000000002,
"LogP": 2.8222200000000015,
"Molecular Weight": 386.47700000000003,
"QED": 0.8193710227543494
} | C19H22N4O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCC2)C1=O', '[14*]c1nc2c(C)cccc2s1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2c(C)cccc2s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCC2)C1=O', ['8', '10']]] |
Cc1cccc(S(=O)(=O)N(C)C(C#N)c2cccnc2)c1 | {
"ESOL (logS)": -5.8380022,
"LogP": 2.2754000000000003,
"Molecular Weight": 301.37100000000004,
"QED": 0.8679818013153459
} | C15H15N3O2S | ['[12*]S(=O)(=O)c1cccc(C)c1', '[5*]N([5*])C', '[4*]C([8*])C#N', '[16*]c1cccnc1'] | [['[4*]C([8*])C#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc(C)c1', ['5', '12']], ['[4*]C([8*])C#N', '[16*]c1cccnc1', ['8', '16']]] |
CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)c2cc(C#N)ccn2)C1 | {
"ESOL (logS)": -6.588550200000001,
"LogP": 1.9132800000000003,
"Molecular Weight": 382.4490000000001,
"QED": 0.7163649971482037
} | C18H18N6O2S | ['[5*]N([5*])C', '[14*]c1ncnc2[nH]ccc12', '[15*][C@H]1C[C@@H]([15*])C1', '[8*]CS(=O)(=O)c1cc(C#N)ccn1'] | [['[5*]N([5*])C', '[14*]c1ncnc2[nH]ccc12', ['5', '14']], ['[5*]N([5*])C', '[15*][C@H]1C[C@@H]([15*])C1', ['5', '15']], ['[8*]CS(=O)(=O)c1cc(C#N)ccn1', '[15*][C@H]1C[C@@H]([15*])C1', ['8', '15']]] |
CCN1CCC=C(c2c[nH]c3ccc(Cl)cc23)C1 | {
"ESOL (logS)": -5.280850600000003,
"LogP": 3.9303000000000026,
"Molecular Weight": 260.76800000000003,
"QED": 0.8668978403003157
} | C15H17ClN2 | ['[4*]CC', '[5*]N1CCC=C(c2c[nH]c3ccc(Cl)cc23)C1'] | [['[4*]CC', '[5*]N1CCC=C(c2c[nH]c3ccc(Cl)cc23)C1', ['4', '5']]] |
CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C[P+](CCCC)(CCCC)CCCC)cc2)cc1.[Cl-].[Cl-] | {
"ESOL (logS)": -30.272638399999998,
"LogP": 7.510200000000007,
"Molecular Weight": 846.0019999999994,
"QED": 0.07447845170968807
} | C48H76Cl2N2O2P2 | ['[8*]C[P+](CCCC)(CCCC)CCCC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C[P+](CCCC)(CCCC)CCCC', '[Cl-]', '[Cl-]'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[P+](CCCC)(CCCC)CCCC', '[16*]c1ccc([16*])cc1',... |
COc1ccc(N2CCN(C(=O)CCc3cc4c(cc3N)OCO4)CC2)cc1 | {
"ESOL (logS)": -6.8965026000000025,
"LogP": 2.2875000000000005,
"Molecular Weight": 383.4480000000002,
"QED": 0.7985940313949859
} | C21H25N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[8*]', '[16*]c1cc2c(cc1N)OCO2'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cc2c(cc1N)OCO2', ['8', '16']]] |
Cc1ccnc(CC(C)N(C)C(=O)c2cc(-c3ccccc3)nn2C)c1 | {
"ESOL (logS)": -7.637433600000001,
"LogP": 3.4937200000000024,
"Molecular Weight": 348.45000000000005,
"QED": 0.7090612133287257
} | C21H24N4O | ['[14*]c1cc(C)ccn1', '[4*]C(C)C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[4*]C(C)C[8*]', '[14*]c1cc(C)ccn1', ['8', '14']], ['[14*]c1cc([14*])n(C)n1', '[16*]c1ccccc1', ['14', '16']]] |
CCCC(=O)NC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O | {
"ESOL (logS)": -4.504419200000001,
"LogP": -0.5902799999999992,
"Molecular Weight": 311.3380000000001,
"QED": 0.6724324868018677
} | C14H21N3O5 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[9*]n1cc(C)c(=O)[nH]c1=O'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['9', '13']]] |
CN(CCN(C)c1ccccc1)C(=O)Cc1cccc(F)c1F | {
"ESOL (logS)": -8.0761984,
"LogP": 3.102100000000002,
"Molecular Weight": 318.367,
"QED": 0.8169628647651429
} | C18H20F2N2O | ['[5*]N([5*])C', '[4*]CC[4*]', '[5*]N([5*])C', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
CN(C)C(=O)c1ccc(OC2CC2)cc1OC(C)(C)C | {
"ESOL (logS)": -6.279003800000001,
"LogP": 3.1069000000000013,
"Molecular Weight": 277.364,
"QED": 0.8485282025360116
} | C16H23NO3 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[15*]C1CC1', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[15*]C1CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
O=C1NC(=O)/C(=C/c2cnn3c(NCC(F)(F)F)nc(N4CC[C@@H](F)C4)nc23)N1 | {
"ESOL (logS)": -5.163812600000001,
"LogP": 0.8269999999999997,
"Molecular Weight": 414.32300000000015,
"QED": 0.3854842320435889
} | C15H14F4N8O2 | ['[7*]=C1NC(=O)NC1=O', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', '[5*]N[5*]', '[4*]CC(F)(F)F', '[5*]N1CC[C@@H](F)C1'] | [['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['5', '14']], ['[5*]N1CC[C@@H](F)C1', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['5', '14']], ['[7*]=C1NC(=O)NC1=O', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['7', '7']]] |
C/N=C(/S)C1=CC2(CCCCCC2)Oc2ccc([N+](=O)[O-])cc21 | {
"ESOL (logS)": -5.836706000000003,
"LogP": 4.421700000000004,
"Molecular Weight": 332.425,
"QED": 0.28652584985511526
} | C17H20N2O3S | ['C/N=C(/S)C1=CC2(CCCCCC2)Oc2ccc([N+](=O)[O-])cc21'] | [] |
O=C(ON=C1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 | {
"ESOL (logS)": -6.655016200000002,
"LogP": 3.408000000000002,
"Molecular Weight": 339.3510000000001,
"QED": 0.4839874885176954
} | C18H17N3O4 | ['[1*]C([6*])=O', '[3*]ON=C1CCN([5*])CC1', '[16*]c1ccc([N+](=O)[O-])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]ON=C1CCN([5*])CC1', ['1', '3']], ['[3*]ON=C1CCN([5*])CC1', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccccc2F)CC1 | {
"ESOL (logS)": -6.424987200000001,
"LogP": 3.751520000000003,
"Molecular Weight": 365.4080000000001,
"QED": 0.7092840708294997
} | C21H20FN3O2 | ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
C=C1C(=O)Oc2c(OC)cccc2[C@H]1[C@@H]1CCCC1=O | {
"ESOL (logS)": -4.396876000000001,
"LogP": 2.6232000000000006,
"Molecular Weight": 272.3,
"QED": 0.4715778055227792
} | C16H16O4 | ['[16*]c1cccc2c1OC(=O)C(=C)[C@@H]2[C@@H]1CCCC1=O', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc2c1OC(=O)C(=C)[C@@H]2[C@@H]1CCCC1=O', ['3', '16']]] |
OCc1nnn(CC(O)CO)c1-c1ccc(F)cc1 | {
"ESOL (logS)": -4.558723,
"LogP": -0.07030000000000025,
"Molecular Weight": 267.26,
"QED": 0.7050760495518102
} | C12H14FN3O3 | ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', '[8*]CC(O)CO', '[16*]c1ccc(F)cc1'] | [['[8*]CC(O)CO', '[9*]n1nnc([14*])c1[14*]', ['8', '9']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1cccc(Br)c1 | {
"ESOL (logS)": -7.2721882,
"LogP": 2.697400000000001,
"Molecular Weight": 381.10100000000006,
"QED": 0.836986427680127
} | C13H16BrCl2N3O | ['Cl', 'Cl', '[8*]CC(=O)[C@@H](N)C[8*]', '[14*]c1c[nH]cn1', '[16*]c1cccc(Br)c1'] | [['[8*]CC(=O)[C@@H](N)C[8*]', '[14*]c1c[nH]cn1', ['8', '14']], ['[8*]CC(=O)[C@@H](N)C[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
O=C(CNC(=O)Cn1cncn1)NCc1ccccn1 | {
"ESOL (logS)": -4.8891518000000005,
"LogP": -0.8942999999999985,
"Molecular Weight": 274.284,
"QED": 0.710908620263178
} | C12H14N6O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cncn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Cc1ccc(NC(=O)N2CCN(c3ccc(C)nn3)CC2)cc1 | {
"ESOL (logS)": -4.462562,
"LogP": 2.447540000000001,
"Molecular Weight": 311.38900000000007,
"QED": 0.9252028327814903
} | C17H21N5O | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccc(C)nn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc(C)nn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']]] |
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