smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCCC(C)C.[Li+] | {
"ESOL (logS)": -9.308904200000002,
"LogP": -1.0417999999999967,
"Molecular Weight": 405.3610000000001,
"QED": 0.3196135891691161
} | C18H29LiN3O5P | ['[1*]C(=O)[C@H](CC)NP(=O)([O-])CN[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CCC(C)C', '[Li+]'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[1*]C(=O)[C@H](CC)NP(=O)([O-])CN[5*]', ['1', '5']], ['[1*]C(=O)[C@H](CC)NP(=O)([O-])CN[5*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccccc1-c1cc(NC(=O)c2ccc(F)cc2)n(CCO)n1 | {
"ESOL (logS)": -7.290692600000002,
"LogP": 3.242220000000001,
"Molecular Weight": 339.37000000000006,
"QED": 0.7497840079426852
} | C19H18FN3O2 | ['[16*]c1ccccc1C', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[8*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CCO', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1C', ['14', '16']]] |
CNC(=O)Cn1cnc(NC(=O)c2ccc(C(C)C)s2)n1 | {
"ESOL (logS)": -5.8383688,
"LogP": 1.4612999999999994,
"Molecular Weight": 307.379,
"QED": 0.8749748114655644
} | C13H17N5O2S | ['[5*]NC', '[1*]C(=O)C[8*]', '[9*]n1cnc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cnc([14*])n1', ['8', '9']], ['[8*]C(C)C', '[14*]c1ccc([14*])s1', ['8', '14']]] |
Cc1cc[nH]n1 | {
"ESOL (logS)": -0.6694727999999999,
"LogP": 0.7181199999999999,
"Molecular Weight": 82.10600000000001,
"QED": 0.49044689078380066
} | C4H6N2 | ['Cc1cc[nH]n1'] | [] |
CCCOc1oc(=O)c2cc(NC(C)=O)ccc2c1Cl | {
"ESOL (logS)": -6.3154444000000005,
"LogP": 3.193600000000001,
"Molecular Weight": 295.722,
"QED": 0.9402481236729349
} | C14H14ClNO4 | ['[4*]CCC', '[3*]O[3*]', '[14*]c1oc(=O)c2cc([16*])ccc2c1Cl', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[14*]c1oc(=O)c2cc([16*])ccc2c1Cl', ['3', '14']], ['[5*]N[5*]', '[14*]c1oc(=O)c2cc([16*])ccc2c1Cl', ['5', '16']]] |
Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c(Cl)c1 | {
"ESOL (logS)": -7.024335800000003,
"LogP": 4.046920000000003,
"Molecular Weight": 453.3510000000002,
"QED": 0.42942179145180964
} | C19H18Cl2N4O3S | ['[16*]c1ccc(C)cc1Cl', '[1*]C([6*])=O', '[5*]NC(=S)N1CCN([5*])CC1', '[16*]c1ccc([N+](=O)[O-])cc1Cl'] | [['[1*]C([6*])=O', '[5*]NC(=S)N1CCN([5*])CC1', ['1', '5']], ['[5*]NC(=S)N1CCN([5*])CC1', '[16*]c1ccc([N+](=O)[O-])cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1Cl', ['6', '16']]] |
C=CCn1nnc(C#N)c1-c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -5.4246648,
"LogP": 3.021580000000001,
"Molecular Weight": 278.23699999999997,
"QED": 0.8108070484739623
} | C13H9F3N4 | ['[8*]CC=C', '[9*]n1nnc(C#N)c1[14*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[8*]CC=C', '[9*]n1nnc(C#N)c1[14*]', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nnc(C#N)c1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCn1ncc(S(=O)(=O)NCCOC)c1N | {
"ESOL (logS)": -5.992477,
"LogP": -0.19999999999999873,
"Molecular Weight": 262.335,
"QED": 0.6629138182195732
} | C9H18N4O3S | ['[8*]CCC', '[9*]n1ncc(S([12*])(=O)=O)c1N', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc(S([12*])(=O)=O)c1N', ['5', '12']], ['[8*]CCC', '[9*]n1ncc(S([12*])(=O)=O)c1N', ['8', '9']]] |
CCCCOC(=O)c1c(Cl)nc(CCCC)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[nH]n1 | {
"ESOL (logS)": -14.469926600000006,
"LogP": 6.008300000000006,
"Molecular Weight": 532.0480000000001,
"QED": 0.16527876787939802
} | C28H30ClN7O2 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c([14*])nc(Cl)c1[14*]', '[8*]CCCC', '[8*]C[8*]', '[9*]n1ccc2c([16*])cccc21', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc(Cl)c1[14*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc(Cl)c1[14*]', ['8', '9']], ['[8*]CCCC', '[9*]n1c([14*])nc(Cl)c1[14*]', ['8', '14']], ['[8*]C[8*]', '[9*]n1ccc2c([16*])cccc21', ['8', '16']], [... |
COc1cc(C)ccc1CNC(=O)C1(O)CCCC1 | {
"ESOL (logS)": -5.315389,
"LogP": 1.92492,
"Molecular Weight": 263.337,
"QED": 0.8722933012340008
} | C15H21NO3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1(O)CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1(O)CCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
O=C(Nc1cccc(C(F)F)n1)c1cc(F)cc(Oc2cncnc2)c1 | {
"ESOL (logS)": -7.893356000000001,
"LogP": 3.9929000000000014,
"Molecular Weight": 360.295,
"QED": 0.7443580725895761
} | C17H11F3N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cccc([14*])n1', '[8*]C(F)F', '[16*]c1cc([16*])cc(F)c1', '[3*]O[3*]', '[16*]c1cncnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cc([16*])cc(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cncnc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc(F)c1', ['6', '16']], ['[8*]C(F)F', '[14*]c1cccc([14*])n1', ['8', '14']]] |
O=C(NCCC1=CCCCC1)c1ccc(-n2cccn2)nn1 | {
"ESOL (logS)": -6.425682400000001,
"LogP": 2.2826000000000004,
"Molecular Weight": 297.362,
"QED": 0.8593545243119681
} | C16H19N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC1=CCCCC1', '[14*]c1ccc([14*])nn1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[9*]n1cccn1', '[14*]c1ccc([14*])nn1', ['9', '14']]] |
Cc1cc(Cl)cc2c(=O)n(C(C)Cc3cccnc3)cnc12 | {
"ESOL (logS)": -5.9824082,
"LogP": 3.5570200000000014,
"Molecular Weight": 313.788,
"QED": 0.7425654385074142
} | C17H16ClN3O | ['[9*]n1cnc2c(C)cc(Cl)cc2c1=O', '[8*]CC([8*])C', '[16*]c1cccnc1'] | [['[8*]CC([8*])C', '[9*]n1cnc2c(C)cc(Cl)cc2c1=O', ['8', '9']], ['[8*]CC([8*])C', '[16*]c1cccnc1', ['8', '16']]] |
CN(C)C(CNS(=O)(=O)c1c[nH]cn1)C1CCCCC1 | {
"ESOL (logS)": -6.5017086,
"LogP": 1.1984999999999992,
"Molecular Weight": 300.42800000000017,
"QED": 0.8272521136310196
} | C13H24N4O2S | ['[5*]N(C)C', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1c[nH]cn1', '[15*]C1CCCCC1'] | [['[4*]CC([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c[nH]cn1', ['5', '12']], ['[4*]CC([4*])[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CN(C)c1cc(C(=O)N2CCCC(n3cccn3)C2)c2ccccc2n1 | {
"ESOL (logS)": -5.770513600000001,
"LogP": 2.9746000000000015,
"Molecular Weight": 349.4380000000001,
"QED": 0.7294172340717062
} | C20H23N5O | ['[5*]N(C)C', '[14*]c1cc([16*])c2ccccc2n1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N(C)C', '[14*]c1cc([16*])c2ccccc2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[9*]n1cccn1', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
CSc1ncc(-c2cc(-c3ccc4c(c3)OCO4)[nH]c(=N)c2C#N)n1Cc1ccccc1 | {
"ESOL (logS)": -8.452406700000004,
"LogP": 4.3952500000000025,
"Molecular Weight": 441.51600000000013,
"QED": 0.4474491672348499
} | C24H19N5O2S | ['[11*]SC', '[9*]n1c([14*])cnc1[14*]', '[14*]c1cc([16*])c(C#N)c(=N)[nH]1', '[16*]c1ccc2c(c1)OCO2', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1c([14*])cnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]SC', '[9*]n1c([14*])cnc1[14*]', ['11', '14']], ['[9*]n1c([14*])cnc1[14*]', '[14*]c1cc([16*])c(C#N)c(=N)[nH]1', ['14', '16']], ['[14*]c1cc([16*])c(C#N)c(=N)[nH]1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
Cc1cc2c(cc(C(=O)NCc3ccccn3)n2CC2CCC2)s1 | {
"ESOL (logS)": -7.920558400000002,
"LogP": 4.136320000000003,
"Molecular Weight": 339.4640000000001,
"QED": 0.7593567147143481
} | C19H21N3OS | ['[9*]n1c([14*])cc2sc(C)cc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[8*]C[8*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2sc(C)cc21', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])cc2sc(C)cc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]C[8*]', '[15*]C1CCC1', ['8', '15']]] |
CC1CC(C)CC(n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1 | {
"ESOL (logS)": -5.757537800000003,
"LogP": 3.307000000000002,
"Molecular Weight": 443.5690000000002,
"QED": 0.7113308765056406
} | C23H29N3O4S | ['[15*]C1CC(C)CC(C)C1', '[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', ['6', '14']], ['[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', '[15*]C1CC(C)CC(C)C1', ['9', '15']]] |
O=C(CCc1ccc(Cl)cc1)N1CC[NH2+]CC1 | {
"ESOL (logS)": -3.928534599999999,
"LogP": 0.6781999999999998,
"Molecular Weight": 253.75299999999996,
"QED": 0.8452139392034903
} | C13H18ClN2O+ | ['[1*]C(=O)CC[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CC[NH2+]CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CC[NH2+]CC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)Cc1cccc(F)c1 | {
"ESOL (logS)": -10.769361400000005,
"LogP": 4.532400000000004,
"Molecular Weight": 530.6370000000003,
"QED": 0.4861560949293862
} | C28H32F2N2O4S | ['[5*]N1C[C@H](C)[C@H]([13*])Oc2cc([16*])ccc2S1(=O)=O', '[4*][C@@H](C)CO', '[16*]c1ccc(F)cc1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[4*][C@@H](C)CO', '[5*]N1C[C@H](C)[C@H]([13*])Oc2cc([16*])ccc2S1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N1C[C@H](C)[C@H]([13*])Oc2cc([16*])ccc2S1(=O)=O', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[5*]N1C[C@H]... |
CC(=O)[C@H]1CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@@]4(C)[C@@H]3CC[C@]12C | {
"ESOL (logS)": -5.636728400000004,
"LogP": 4.842000000000005,
"Molecular Weight": 344.8820000000002,
"QED": 0.6815377490578496
} | C21H25ClO2 | ['[6*]C(C)=O', '[15*][C@H]1CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@@]4(C)[C@@H]3CC[C@]12C'] | [['[6*]C(C)=O', '[15*][C@H]1CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@@]4(C)[C@@H]3CC[C@]12C', ['6', '15']]] |
C[C@@H](Cc1cccs1)[NH+](C)Cc1ccc(Br)s1 | {
"ESOL (logS)": -7.423548800000001,
"LogP": 3.2180000000000017,
"Molecular Weight": 331.32399999999996,
"QED": 0.8580699801947045
} | C13H17BrNS2+ | ['[4*][C@@H](C)C[8*]', '[14*]c1cccs1', '[5*][NH+]([5*])C', '[4*]C[8*]', '[14*]c1ccc(Br)s1'] | [['[4*][C@@H](C)C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*][C@@H](C)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc(Br)s1', ['8', '14']]] |
O=S(=O)(Nc1cc(Cl)ccc1O)N1CCCCC1 | {
"ESOL (logS)": -4.9113524,
"LogP": 2.1882,
"Molecular Weight": 290.7720000000001,
"QED": 0.8385056132326028
} | C11H15ClN2O3S | ['[5*]NS(=O)(=O)N1CCCCC1', '[16*]c1cc(Cl)ccc1O'] | [['[5*]NS(=O)(=O)N1CCCCC1', '[16*]c1cc(Cl)ccc1O', ['5', '16']]] |
COc1ccc(C(=O)N2C[C@@H](C)N(C(=O)c3ccc(C)cc3F)[C@H](C)C2)c(F)c1 | {
"ESOL (logS)": -6.661056800000002,
"LogP": 3.657020000000003,
"Molecular Weight": 402.44100000000014,
"QED": 0.787468769964516
} | C22H24F2N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N1C[C@@H](C)N([5*])[C@H](C)C1', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1F'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H](C)N([5*])[C@H](C)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H](C)N([5*])[C@H](C)C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1F', ['6', '16']]] |
COc1ccc2nccc([C@@H](O)CN3CCC(NCCOc4c(C)cccc4F)CC3)c2c1 | {
"ESOL (logS)": -11.214171200000003,
"LogP": 3.857320000000003,
"Molecular Weight": 453.5580000000003,
"QED": 0.4799126035177468
} | C26H32FN3O3 | ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', '[4*]C[C@@H]([8*])O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1c(C)cccc1F'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1c(C)cccc1F', ['3', '16']], ['[4*]C[C@@H]([8*])O', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[C@@H]([8*])O', ... |
CCOc1ccc(C(=O)NCc2csc(C)n2)o1 | {
"ESOL (logS)": -6.290325000000001,
"LogP": 2.3732200000000008,
"Molecular Weight": 266.322,
"QED": 0.9020065067838404
} | C12H14N2O3S | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([14*])o1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
C#CCNC(=O)c1ccc(OC2CCN(CC3CCCCC3)CC2)c(Cl)c1 | {
"ESOL (logS)": -9.027116800000002,
"LogP": 4.126500000000004,
"Molecular Weight": 388.9390000000002,
"QED": 0.7448853596784099
} | C22H29ClN2O2 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[15*... |
Clc1ccccc1NCCCOc1ccc(-c2cc3ccccc3[nH]2)cc1 | {
"ESOL (logS)": -11.105358400000004,
"LogP": 6.369300000000004,
"Molecular Weight": 376.887,
"QED": 0.3675626552708659
} | C23H21ClN2O | ['[16*]c1ccccc1Cl', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc2ccccc2[nH]1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[14*]c1cc2ccccc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(OCC1CCN(c2ccccc2)C1)c1ccoc1 | {
"ESOL (logS)": -6.084786200000001,
"LogP": 2.962900000000001,
"Molecular Weight": 271.31600000000003,
"QED": 0.8017770448392999
} | C16H17NO3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[16*]c1ccccc1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCC([15*])C1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']]] |
O=C(Nc1ccc(CCC(=O)N2CCCCC2)cc1)c1cc2occ(-c3cccnc3)c2[nH]1 | {
"ESOL (logS)": -9.790406800000003,
"LogP": 5.020300000000004,
"Molecular Weight": 442.51900000000006,
"QED": 0.4385978567856787
} | C26H26N4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N1CCCCC1', '[14*]c1cc2occ([16*])c2[nH]1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N1CCCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2occ([16*])c2[nH]1', ['6', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc2occ([16*])c2[nH]1', '[16*]c1cccnc1', ['16... |
CCc1cc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)[nH]n1 | {
"ESOL (logS)": -5.4246874,
"LogP": 1.9441999999999997,
"Molecular Weight": 300.297,
"QED": 0.7704220400206031
} | C14H13FN6O | ['[8*]CC', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CC', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[9*]n1cncn1', '[16*]c1ccc([16*])c(F)c1', ['9', '16']]] |
Cc1nc(-c2cc(Cl)ccc2N)nc(C(C)C)n1 | {
"ESOL (logS)": -4.638805400000001,
"LogP": 3.2060200000000005,
"Molecular Weight": 262.74399999999997,
"QED": 0.8443433796380608
} | C13H15ClN4 | ['[14*]c1nc([14*])nc(C)n1', '[16*]c1cc(Cl)ccc1N', '[8*]C(C)C'] | [['[8*]C(C)C', '[14*]c1nc([14*])nc(C)n1', ['8', '14']], ['[14*]c1nc([14*])nc(C)n1', '[16*]c1cc(Cl)ccc1N', ['14', '16']]] |
O=C(Nc1ccccc1)N1[C@H]2CC[C@@H]1C[C@H](S(=O)(=O)c1ccccc1)C2 | {
"ESOL (logS)": -6.416252800000001,
"LogP": 3.687800000000003,
"Molecular Weight": 370.47400000000005,
"QED": 0.8960185950826588
} | C20H22N2O3S | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccc1)C2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccc1)C2', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Cc1cccc(OCCC(=O)Nc2ccccc2C(N)=O)c1 | {
"ESOL (logS)": -7.375678,
"LogP": 2.50152,
"Molecular Weight": 298.34200000000004,
"QED": 0.8593617619991225
} | C17H18N2O3 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(N)=O'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CC(C1COC(=O)N1c1nc(N[C@@H](C)c2ccc(CO)c(F)c2)ncc1F)C(F)(F)F | {
"ESOL (logS)": -9.0041252,
"LogP": 3.943800000000003,
"Molecular Weight": 446.3760000000001,
"QED": 0.6539881262228072
} | C19H19F5N4O3 | ['[8*]C(C)C(F)(F)F', '[10*]N1C(=O)OCC1[13*]', '[14*]c1ncc(F)c([14*])n1', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc([16*])c(F)c1', '[8*]CO'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[8*]C(C)C(F)(F)F', '[10*]N1C(=O)OCC1[13*]', ['8', '13']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[8*]CO', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[10*]N1C(=O)OCC1[13*]', '[14*]c1ncc(F)c([... |
O=C(Nc1ccc(I)cc1)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3 | {
"ESOL (logS)": -10.260155800000007,
"LogP": 6.7937000000000065,
"Molecular Weight": 555.5040000000002,
"QED": 0.40823561772428746
} | C28H34IN3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(I)cc1', '[5*]N[5*]', '[5*]N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([16*])cc13', '[4*]C[8*]', '[15*]C1CCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([16*])cc13', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(I)cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([16*])cc13', ['5', '16']], ['[4*]C[8*]', '[15*]C1CCC1... |
N#Cc1ccc(-c2csc(NC(=O)c3cccnc3)n2)cc1 | {
"ESOL (logS)": -5.6606904,
"LogP": 3.329080000000001,
"Molecular Weight": 306.35,
"QED": 0.8046884535324819
} | C16H10N4OS | ['[16*]c1ccc(C#N)cc1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C#N)cc1', ['14', '16']]] |
Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc(Br)cc1 | {
"ESOL (logS)": -8.394819400000003,
"LogP": 3.685500000000003,
"Molecular Weight": 472.41200000000015,
"QED": 0.5306968111241822
} | C21H22BrN5OS | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
Cc1nc2nc(-c3ccc(CN4CCC(c5nc6ccc(C(F)(F)F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1 | {
"ESOL (logS)": -11.033332400000004,
"LogP": 7.041420000000007,
"Molecular Weight": 567.619,
"QED": 0.24188499937676505
} | C32H28F3N7 | ['[14*]c1nc2nc(C)nn2cc1[16*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[14*]c1nc2ccc([16*])cc2[nH]1', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1nc2ccc([16*])cc2[nH]1', ['8', '16']], ['[14*]c1nc2ccc([16*])cc2[nH]1', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[14*]c1nc2nc(C)nn2cc1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nc2n... |
COc1ccccc1NC(=O)C(Sc1nnnn1C1CC1)C(C)C | {
"ESOL (logS)": -8.392512800000002,
"LogP": 2.772000000000001,
"Molecular Weight": 347.44400000000013,
"QED": 0.7757052573655174
} | C16H21N5O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 | {
"ESOL (logS)": -7.938787800000003,
"LogP": 3.280960000000002,
"Molecular Weight": 439.96500000000026,
"QED": 0.7226482568210275
} | C20H26ClN3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*]', '[5*]N1CCN([5*])CC1', '[16*]c1cc(Cl)ccc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*]', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*]', ['6', '16']]] |
CCC(NC(=O)c1c[nH]c2cccc(F)c12)c1noc(C)n1 | {
"ESOL (logS)": -6.092413400000001,
"LogP": 2.879520000000001,
"Molecular Weight": 302.309,
"QED": 0.7758678779626946
} | C15H15FN4O2 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12', '[14*]c1noc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12', ['6', '16']], ['[4*]C([8*])CC', '[14*]c1noc(C)n1', ['8', '14']]] |
Cc1nc(SCC(=O)N2CCc3ccccc32)[nH]c(=O)c1C | {
"ESOL (logS)": -4.9883958,
"LogP": 2.0681399999999996,
"Molecular Weight": 315.398,
"QED": 0.6954032409920352
} | C16H17N3O2S | ['[14*]c1nc(C)c(C)c(=O)[nH]1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(C)c(C)c(=O)[nH]1', ['11', '14']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@@H](C)O | {
"ESOL (logS)": -31.456801000000013,
"LogP": -11.191799999999978,
"Molecular Weight": 1355.4250000000004,
"QED": 0.026968122666287887
} | C56H90N16O23 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@... | [['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1',... |
CCN(Cc1cnn(C)c1)CC(O)c1ccccc1Br | {
"ESOL (logS)": -7.772146800000001,
"LogP": 2.738100000000001,
"Molecular Weight": 338.249,
"QED": 0.8806085070315961
} | C15H20BrN3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cnn(C)c1', '[4*]CC([8*])O', '[16*]c1ccccc1Br'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccccc1Br', ['8', '16']]] |
CNc1ncnc2c1ncn2[C@H]1CS[C@@H](CO)O1 | {
"ESOL (logS)": -3.3398388,
"LogP": 0.44839999999999997,
"Molecular Weight": 267.314,
"QED": 0.8346361526800371
} | C10H13N5O2S | ['[5*]NC', '[9*]n1cnc2c([14*])ncnc21', '[13*][C@H]1CS[C@@H]([13*])O1', '[8*]CO'] | [['[5*]NC', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[8*]CO', '[13*][C@H]1CS[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*][C@H]1CS[C@@H]([13*])O1', ['9', '13']]] |
OC1CCCC1C(O)(C(F)(F)F)C(F)(F)F | {
"ESOL (logS)": -3.1413078,
"LogP": 2.0031000000000003,
"Molecular Weight": 252.1539999999999,
"QED": 0.7006208233919068
} | C8H10F6O2 | ['[15*]C1CCCC1O', '[8*]C(O)(C(F)(F)F)C(F)(F)F'] | [['[8*]C(O)(C(F)(F)F)C(F)(F)F', '[15*]C1CCCC1O', ['8', '15']]] |
CC1(NC(=O)NC(c2ccccc2)C(F)(F)F)CCOCC1 | {
"ESOL (logS)": -5.746931600000002,
"LogP": 3.1583000000000023,
"Molecular Weight": 316.32300000000015,
"QED": 0.8997975831079459
} | C15H19F3N2O2 | ['[15*]C1(C)CCOCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C)CCOCC1', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(F)(F)F', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)CCn1c2c(c3ccc(Br)cc3c1=O)C(=O)c1ccccc1-2 | {
"ESOL (logS)": -6.515136800000001,
"LogP": 3.5385000000000018,
"Molecular Weight": 412.2390000000002,
"QED": 0.48322217288130764
} | C20H14BrNO4 | ['[3*]OC', '[1*]C(=O)CC[8*]', '[9*]n1c2c(c3ccc(Br)cc3c1=O)C(=O)c1ccccc1-2'] | [['[1*]C(=O)CC[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[9*]n1c2c(c3ccc(Br)cc3c1=O)C(=O)c1ccccc1-2', ['8', '9']]] |
CCc1nnc(CN(C)c2nc(C)ncc2CC)o1 | {
"ESOL (logS)": -5.9796484,
"LogP": 1.92922,
"Molecular Weight": 261.329,
"QED": 0.8188609916790787
} | C13H19N5O | ['[8*]CC', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*]N([5*])C', '[14*]c1nc(C)ncc1[16*]', '[8*]CC'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc(C)ncc1[16*]', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]CC', '[14*]c1nc(C)ncc1[16*]', ['8', '16']]] |
COc1ccc(OC)c(S(=O)(=O)NC2CCCC(C)C2)c1 | {
"ESOL (logS)": -6.766501800000001,
"LogP": 2.5608000000000004,
"Molecular Weight": 313.4190000000001,
"QED": 0.9071385540361679
} | C15H23NO4S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[3*]OC', '[5*]N[5*]', '[15*]C1CCCC(C)C1'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCC(C)C1', ['5', '15']]] |
CC(CO)C(C)NC(=O)Nc1ccc(Oc2cccnc2)nc1 | {
"ESOL (logS)": -7.2300372,
"LogP": 2.4073,
"Molecular Weight": 316.36100000000005,
"QED": 0.7602401045126858
} | C16H20N4O3 | ['[4*]C(C)C(C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]C(C)C(C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']]] |
CCCN(C)C(=O)CCc1ccc(-c2ccccc2)[nH]1 | {
"ESOL (logS)": -8.0184322,
"LogP": 3.482700000000002,
"Molecular Weight": 270.376,
"QED": 0.8567439659954058
} | C17H22N2O | ['[4*]CCC', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[14*]c1ccc([14*])[nH]1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1ccc([14*])[nH]1', ['8', '14']], ['[14*]c1ccc([14*])[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1COC(C)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -10.7624834,
"LogP": 2.447000000000001,
"Molecular Weight": 534.6570000000003,
"QED": 0.423816180067313
} | C30H38N4O5 | ['[1*]C(=O)[C@@H](N)CC', '[5*]N[5*]', '[13*][C@@H]1CC[C@@H]2CC[C@H]([15*])[C@H]([15*])C(=O)N21', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H](N)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1CC[C@@H]2CC[C@H]([15*])[C@H]([15*])C(=O)N21', ['5', '15']], ['[1*]C([6... |
Cc1ccc(C2C(C#N)=C3N=C(N)c4ccccc4N3C3=C2C(=O)CCC3)cc1 | {
"ESOL (logS)": -5.100596200000004,
"LogP": 4.060000000000003,
"Molecular Weight": 380.45100000000025,
"QED": 0.8086929742379872
} | C24H20N4O | ['[16*]c1ccc(C)cc1', '[15*]C1C(C#N)=C2N=C(N)c3ccccc3N2C2=C1C(=O)CCC2'] | [['[15*]C1C(C#N)=C2N=C(N)c3ccccc3N2C2=C1C(=O)CCC2', '[16*]c1ccc(C)cc1', ['15', '16']]] |
CC1COc2c(N3CCN(C(=O)c4ccco4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | {
"ESOL (logS)": -5.747761000000001,
"LogP": 2.3476,
"Molecular Weight": 441.4150000000002,
"QED": 0.665199464674813
} | C22H20FN3O6 | ['[16*]c1c(F)cc2c(=O)c([16*])cn3c2c1OCC3C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1c(F)cc2c(=O)c([16*])cn3c2c1OCC3C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[6*]C(=O)O', '[16*]c1c(F)cc2c(=O)c([16*])cn3c2c1OCC3C', ['6', '16']]] |
Cc1noc(C)c1CC(=O)OCc1cc(-c2ccc(F)cc2)on1 | {
"ESOL (logS)": -7.315960200000002,
"LogP": 3.3714400000000024,
"Molecular Weight": 330.315,
"QED": 0.6674578310055203
} | C17H15FN2O4 | ['[16*]c1c(C)noc1C', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[14*]c1cc([14*])on1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COC(=O)c1cc(COC(=O)c2ccc(-n3cccc3)cc2)oc1C | {
"ESOL (logS)": -7.467013000000002,
"LogP": 3.5223200000000023,
"Molecular Weight": 339.3470000000001,
"QED": 0.6652085247354802
} | C19H17NO5 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])c(C)o1', ['8', '14']], ['[9*]n1cccc1', '[16*]c1cc... |
N/C(CC(O)c1cccc2ccccc12)=N\N=C\c1ccc(F)cc1 | {
"ESOL (logS)": -7.679399400000001,
"LogP": 3.793700000000002,
"Molecular Weight": 335.382,
"QED": 0.42290269209010317
} | C20H18FN3O | ['[8*]C(O)C/C(N)=N/N=C/c1ccc(F)cc1', '[16*]c1cccc2ccccc12'] | [['[8*]C(O)C/C(N)=N/N=C/c1ccc(F)cc1', '[16*]c1cccc2ccccc12', ['8', '16']]] |
COc1cc2c(cc1O)CCNC2c1cc2ccccc2[nH]1 | {
"ESOL (logS)": -4.712830800000001,
"LogP": 3.1172000000000013,
"Molecular Weight": 294.354,
"QED": 0.6804176898218284
} | C18H18N2O2 | ['[3*]OC', '[16*]c1cc2c(cc1O)CCNC2c1cc2ccccc2[nH]1'] | [['[3*]OC', '[16*]c1cc2c(cc1O)CCNC2c1cc2ccccc2[nH]1', ['3', '16']]] |
CC(C)C[C@@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -5.938750600000002,
"LogP": -2.4765999999999964,
"Molecular Weight": 461.4530000000001,
"QED": 0.27812811793945513
} | C16H23N5O9S | ['[1*]C(=O)[C@H](O)CC(C)C', '[3*]OS(=O)(=O)N[5*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c(=O)[nH]cnc21'] | [['[1*]C(=O)[C@H](O)CC(C)C', '[3*]OS(=O)(=O)N[5*]', ['1', '5']], ['[3*]OS(=O)(=O)N[5*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c(=O)[nH]cnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
Cc1cc(OC(=O)CCNC(=O)c2ccco2)ccc1Cl | {
"ESOL (logS)": -6.987104200000001,
"LogP": 2.966920000000001,
"Molecular Weight": 307.73300000000006,
"QED": 0.6808780156118694
} | C15H14ClNO4 | ['[16*]c1ccc(Cl)c(C)c1', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(C)c1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
O=C(O)C(=O)O.c1ccc(OCCNCCC2COC(c3ccccc3)(c3ccccc3)O2)cc1 | {
"ESOL (logS)": -11.095041800000002,
"LogP": 3.517400000000003,
"Molecular Weight": 479.5290000000001,
"QED": 0.3155814633531518
} | C27H29NO7 | ['O=C(O)C(=O)O', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[13*]C1COC([13*])([13*])O1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[13*]C1COC([13*])([13*])O1', ['8', '13']], ['[13*]C1COC([13*])([13*])O1', '[16*]c1ccccc1', ['13', '16']], ['[13*]C1COC([13*])([13*])O1'... |
Cc1cccc(NCc2c[nH]c(=O)[nH]c2=O)c1 | {
"ESOL (logS)": -3.7175246,
"LogP": 0.9837199999999999,
"Molecular Weight": 231.25500000000002,
"QED": 0.7365838977042894
} | C12H13N3O2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c[nH]c(=O)[nH]c1=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1c[nH]c(=O)[nH]c1=O', ['8', '16']]] |
CC(C)C[C@@H](C(=O)O)n1cc([C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)nn1 | {
"ESOL (logS)": -14.084356600000003,
"LogP": 0.8579000000000039,
"Molecular Weight": 579.6580000000002,
"QED": 0.15094630616067772
} | C29H37N7O6 | ['[8*][C@@H](CC(C)C)C(=O)O', '[9*]n1cc([14*])nn1', '[4*][C@H]([8*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[8*][C@@H](CC(C)C)C(=O)O', '[9*]... |
Cc1ccc(S(=O)(=O)NNc2ccccc2)c(C)c1 | {
"ESOL (logS)": -5.8270074,
"LogP": 2.6088400000000007,
"Molecular Weight": 276.36100000000005,
"QED": 0.8439312165248993
} | C14H16N2O2S | ['Cc1ccc(S(=O)(=O)NNc2ccccc2)c(C)c1'] | [] |
CCCc1nc(COc2ccc(-n3cnnn3)cc2)cs1 | {
"ESOL (logS)": -7.356214,
"LogP": 2.6503000000000005,
"Molecular Weight": 301.37500000000006,
"QED": 0.700006427935877
} | C14H15N5OS | ['[8*]CCC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CCC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1c(C)c(S(=O)(=O)/N=C(/N)NCCC[C@H]2C(=O)N(Cc3ccccc3)C[C@@H](CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)N2Cc2ccccc2)c(C)c2c1OC(C)(C)C2 | {
"ESOL (logS)": -19.487091600000003,
"LogP": 8.35106000000001,
"Molecular Weight": 875.1489999999997,
"QED": 0.06767671571400542
} | C50H62N6O6S | ['[5*]N/C(N)=N\\S(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2', '[4*]CCC[8*]', '[5*]N1[C@H]([13*])CN([10*])C(=O)[C@@H]1[13*]', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CC[8*]', '[1*]C(=O)n1cc([16*])c2ccccc21', '[3*]O[3*]', '[4*]C(C)(C)C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)n1cc([16*])c2ccccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CCC[8*]', '[5*]N/C(N)=N\\S(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2', ['4', '5']], ['[4*]C[8*]', '[5*]N1[C@H]([13*])CN([10*])C(=O)[C@@H]1[13*]', ['4', '5']], ['[8*]C[8*]', '[5*]N1[C@H]([13*])CN([10*])C(=O)[C@@H]1[13... |
CC(C)(CO)NC(=O)c1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -4.9925261999999995,
"LogP": 2.4941000000000004,
"Molecular Weight": 262.13599999999997,
"QED": 0.8787501453216566
} | C11H13Cl2NO2 | ['[4*]C(C)(C)CO', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1', ['6', '16']]] |
Nc1cccc(-c2csc(CC(=O)Nc3nccs3)n2)c1 | {
"ESOL (logS)": -6.1426482,
"LogP": 3.030000000000001,
"Molecular Weight": 316.411,
"QED": 0.7249742119563022
} | C14H12N4OS2 | ['[16*]c1cccc(N)c1', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cccc(N)c1', ['14', '16']]] |
CC(=O)Nc1ccc(NC(=O)Nc2cc[nH]n2)cc1Cl | {
"ESOL (logS)": -5.0982918,
"LogP": 2.6654999999999998,
"Molecular Weight": 293.71400000000006,
"QED": 0.6998348126105032
} | C12H12ClN5O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc[nH]n1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc[nH]n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']]] |
CC(C)n1cnc2c1N=CN1C2=N[C@](C)(C(=O)O)[C@@H](O)[C@@]1(C)O | {
"ESOL (logS)": -2.6570384000000002,
"LogP": 0.1122999999999999,
"Molecular Weight": 321.33700000000005,
"QED": 0.7102297835931113
} | C14H19N5O4 | ['[8*]C(C)C', '[9*]n1cnc2c1N=CN1C2=N[C@@]([13*])(C)[C@@H](O)[C@@]1(C)O', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[9*]n1cnc2c1N=CN1C2=N[C@@]([13*])(C)[C@@H](O)[C@@]1(C)O', ['6', '13']], ['[8*]C(C)C', '[9*]n1cnc2c1N=CN1C2=N[C@@]([13*])(C)[C@@H](O)[C@@]1(C)O', ['8', '9']]] |
C[C@H](O)CNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 | {
"ESOL (logS)": -7.741808800000001,
"LogP": 3.5515000000000017,
"Molecular Weight": 391.349,
"QED": 0.6949572778507497
} | C19H16F3N3O3 | ['[4*]C[C@H](C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2cc([16*])ccc2n1', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[14*]c1ccc2cc([16*])ccc2n1', ['3', '16']], ['[4*]C[C@H](C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2cc([16*])ccc2n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
CNCc1ccccc1Cc1ccc(SC)cc1 | {
"ESOL (logS)": -7.280673400000001,
"LogP": 3.718700000000003,
"Molecular Weight": 257.40199999999993,
"QED": 0.8193584509865669
} | C16H19NS | ['[5*]NC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[11*]SC'] | [['[4*]C[8*]', '[5*]NC', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
COCCOC(=O)CN1C(=O)C(C)Oc2cccc(N)c21 | {
"ESOL (logS)": -5.263252400000001,
"LogP": 0.5722999999999995,
"Molecular Weight": 294.3070000000001,
"QED": 0.48487820078824856
} | C14H18N2O5 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)CN1C(=O)C(C)Oc2cccc(N)c21'] | [['[1*]C(=O)CN1C(=O)C(C)Oc2cccc(N)c21', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']]] |
CCn1nc(C)cc1NC(=O)C1(C)Oc2ccccc2NC1=O | {
"ESOL (logS)": -4.7689626,
"LogP": 1.9397199999999994,
"Molecular Weight": 314.345,
"QED": 0.8479062817767496
} | C16H18N4O3 | ['[8*]CC', '[9*]n1nc(C)cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1(C)Oc2ccccc2NC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1(C)Oc2ccccc2NC1=O', ['6', '13']], ['[8*]CC', '[9*]n1nc(C)cc1[14*]', ['8', '9']]] |
COC(=O)N1CC(C)(C)c2cc(Cl)cc(N)c21 | {
"ESOL (logS)": -2.9105514,
"LogP": 2.7862,
"Molecular Weight": 254.71699999999998,
"QED": 0.7245832322794755
} | C12H15ClN2O2 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CC(C)(C)c2cc(Cl)cc(N)c21'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC(C)(C)c2cc(Cl)cc(N)c21', ['1', '5']]] |
O=C(c1cc(-c2ccco2)on1)N1CCC(N2CCNC2=O)CC1 | {
"ESOL (logS)": -4.6977048,
"LogP": 1.5644,
"Molecular Weight": 330.3440000000001,
"QED": 0.9219807751124811
} | C16H18N4O4 | ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[14*]c1ccco1', '[5*]N1CCC([15*])CC1', '[10*]N1CCNC1=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[10*]N1CCNC1=O', '[5*]N1CCC([15*])CC1', ['10', '15']], ['[14*]c1cc([14*])on1', '[14*]c1ccco1', ['14', '14']]] |
CCNC(=O)N1CCCC(CO)(CC=C(C)C)C1 | {
"ESOL (logS)": -5.465539799999999,
"LogP": 2.1467,
"Molecular Weight": 254.37399999999994,
"QED": 0.7552668484066719
} | C14H26N2O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])([15*])C1', '[8*]CO', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])([15*])C1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[8*]CO', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[7*]=CC[8*]', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']]] |
CCCNc1cc2oc3c/c(=N/CC)c(C)cc-3nc2c2cc3ccccc3cc12.Cl | {
"ESOL (logS)": -9.376579000000003,
"LogP": 6.711720000000006,
"Molecular Weight": 431.96700000000004,
"QED": 0.25382351577792767
} | C26H26ClN3O | ['[4*]CCC', '[5*]N[5*]', '[16*]c1cc2oc3c/c(=N/CC)c(C)cc-3nc2c2cc3ccccc3cc12', 'Cl'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc2oc3c/c(=N/CC)c(C)cc-3nc2c2cc3ccccc3cc12', ['5', '16']]] |
CC(C)Oc1cccc(CNC(=O)N[C@H]2CCC[C@H](S(C)(=O)=O)C2)c1 | {
"ESOL (logS)": -7.8248378,
"LogP": 2.628800000000001,
"Molecular Weight": 368.4990000000001,
"QED": 0.8083157584082732
} | C18H28N2O4S | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*][C@H]1CCC[C@H](S(C)(=O)=O)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1CCC[C@H](S(C)(=O)=O)C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c... |
CCCCCCCCN1CCC2(CC1)OC(OC)Cc1sccc12 | {
"ESOL (logS)": -10.790934200000002,
"LogP": 4.944900000000005,
"Molecular Weight": 351.55600000000004,
"QED": 0.6189272680198178
} | C20H33NO2S | ['[4*]CCCCCCCC', '[5*]N1CCC2(CC1)OC([13*])Cc1sccc12', '[3*]OC'] | [['[3*]OC', '[5*]N1CCC2(CC1)OC([13*])Cc1sccc12', ['3', '13']], ['[4*]CCCCCCCC', '[5*]N1CCC2(CC1)OC([13*])Cc1sccc12', ['4', '5']]] |
Fc1ccc(Nc2csc3c(N[C@@H]4CCNC4)nc(-c4ccncc4F)nc23)cc1 | {
"ESOL (logS)": -8.377583000000001,
"LogP": 4.548900000000002,
"Molecular Weight": 424.4800000000001,
"QED": 0.43654310246900363
} | C21H18F2N6S | ['[16*]c1ccc(F)cc1', '[5*]N[5*]', '[14*]c1nc([14*])c2scc([16*])c2n1', '[5*]N[5*]', '[15*][C@@H]1CCNC1', '[16*]c1ccncc1F'] | [['[5*]N[5*]', '[14*]c1nc([14*])c2scc([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N[5*]', '[14*]c1nc([14*])c2scc([16*])c2n1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1CCNC1', ['5', '15']], ['[14*]c1nc([14*])c2scc([16*])c2n1', '[16*]c1ccncc1F', ['14', '16']]] |
COCc1cccc(CNC(=O)CNS(C)(=O)=O)c1 | {
"ESOL (logS)": -6.3983806,
"LogP": -0.0015999999999991021,
"Molecular Weight": 286.353,
"QED": 0.7386295798125807
} | C12H18N2O4S | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(C)(C)c1ccc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)cc1 | {
"ESOL (logS)": -7.509704800000001,
"LogP": 1.7256999999999998,
"Molecular Weight": 494.5990000000003,
"QED": 0.4585543351046237
} | C20H26N6O5S2 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[9*]n1nc([14*])c2c(N)ncnc21', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[4*]C[8*]', '[3*]OS(N)(=O)=O'] | [['[3*]OS(N)(=O)=O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['9', '13']], ['[11*]S[11*]', '[9*]n1nc([14*])c2c(N)ncnc21', ['11', '14']], ['[1... |
O=C(N[C@H]1CCOC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 | {
"ESOL (logS)": -7.3993800000000025,
"LogP": 3.9596000000000027,
"Molecular Weight": 403.36000000000007,
"QED": 0.713986846812583
} | C20H16F3N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CCOC1', '[14*]c1ccc2cc([16*])ccc2n1', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[14*]c1ccc2cc([16*])ccc2n1', ['3', '16']], ['[5*]N[5*]', '[15*][C@H]1CCOC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc2cc([16*])ccc2n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
Cc1ccc(O)c(C(c2ccc(C(c3cc(C)ccc3O)c3cc(C)ccc3O)cc2)c2cc(C)ccc2O)c1 | {
"ESOL (logS)": -12.147057200000006,
"LogP": 8.103080000000007,
"Molecular Weight": 530.6640000000003,
"QED": 0.16723540589808752
} | C36H34O4 | ['[16*]c1cc(C)ccc1O', '[8*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[8*]C([8*])[8*]', '[16*]c1cc(C)ccc1O', '[16*]c1cc(C)ccc1O', '[16*]c1cc(C)ccc1O'] | [['[8*]C([8*])[8*]', '[16*]c1cc(C)ccc1O', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1cc(C)ccc1O', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1cc(C)ccc1O', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1cc(C)ccc1O... |
N#Cc1cccc(CNC(=O)c2cccc(Nc3ccnc4ccc(F)cc34)c2)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -9.674833800000002,
"LogP": 5.552480000000003,
"Molecular Weight": 510.4470000000001,
"QED": 0.3033274494413017
} | C26H18F4N4O3 | ['[16*]c1cccc(C#N)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[16*]c1ccnc2ccc(F)cc12', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccnc2ccc(F)cc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
COC(=O)[C@@H]1C(=O)O[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)OC.COC(=O)[C@H]1C(=O)O[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)OC | {
"ESOL (logS)": -13.219153200000001,
"LogP": 1.777400000000002,
"Molecular Weight": 736.6760000000003,
"QED": 0.17249005292865802
} | C34H40O18 | ['[3*]OC', '[1*]C([6*])=O', '[13*][C@@H]1OC(=O)[C@@H]([15*])[C@H]1[15*]', '[16*]c1ccc([16*])c([16*])c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC', '[1*]C([6*])=O', '[3*]OC', '[3*]OC', '[1*]C([6*])=O', '[13*][C@@H]1OC(=O)[C@H]([15*])[C@H]1[15*]', '[16*]c1ccc([16*])c([16*])c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC', '[1*]C([6*])=O'... | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([1... |
COc1cc(CC(=O)N2CCN(c3cnccn3)CC2)ccc1C | {
"ESOL (logS)": -5.555179600000001,
"LogP": 1.6849199999999995,
"Molecular Weight": 326.40000000000015,
"QED": 0.8555466720458271
} | C18H22N4O2 | ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1cnccn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1cnccn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
CC(OC(=O)CC(c1ccccc1)c1ccccc1)C(N)=O | {
"ESOL (logS)": -7.5137228,
"LogP": 2.6255999999999995,
"Molecular Weight": 297.3540000000001,
"QED": 0.8332563378448151
} | C18H19NO3 | ['[4*]C(C)C(N)=O', '[3*]O[3*]', '[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C(N)=O', ['3', '4']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C#CCOc1c(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1OCC | {
"ESOL (logS)": -9.816272800000002,
"LogP": 4.017300000000003,
"Molecular Weight": 439.89900000000017,
"QED": 0.5684102507292622
} | C23H22ClN3O4 | ['[4*]CC#C', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', '[1*]C(=O)C1=C(C)NC(=O)N[C@H]1[13*]', '[5*]N[5*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C1=C(C)NC(=O)N[C@H]1[13*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C... |
COc1ccc(C(=O)CC(CC(=O)c2ccc(Cl)cc2)c2cccc(C(=O)O)c2)c(OC)c1OC | {
"ESOL (logS)": -14.186014600000007,
"LogP": 5.693600000000006,
"Molecular Weight": 496.94300000000027,
"QED": 0.3400685593158536
} | C27H25ClO7 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[6*]C(=O)CC([8*])CC([6*])=O', '[16*]c1ccc(Cl)cc1', '[16*]c1cccc([16*])c1', '[6*]C(=O)O', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[6*]C(=O)CC([8*])CC([6*])=O', '[16*]c1ccc([16*])c([16*])c1[16*]', ['6', '16']], ['[6*]C(=O)CC([8*])CC([6*])=O', '[16*]c1ccc(Cl)cc1', [... |
Cc1n[nH]c(-c2ccc(-n3ccnc3-c3cccc(C#N)c3)cc2)n1 | {
"ESOL (logS)": -5.8952856,
"LogP": 3.504500000000001,
"Molecular Weight": 326.363,
"QED": 0.6243141428959595
} | C19H14N6 | ['[14*]c1nc(C)n[nH]1', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1[14*]', '[16*]c1cccc(C#N)c1'] | [['[9*]n1ccnc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[14*]c1nc(C)n[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1cccc(C#N)c1', ['14', '16']]] |
CN(Cc1ccccc1)S(=O)(=O)c1csc(C(=O)C(F)(F)F)c1 | {
"ESOL (logS)": -7.616662400000001,
"LogP": 3.3138000000000023,
"Molecular Weight": 363.382,
"QED": 0.7660894051409102
} | C14H12F3NO3S2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1csc([14*])c1', '[6*]C(=O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1csc([14*])c1', ['5', '12']], ['[6*]C(=O)C(F)(F)F', '[12*]S(=O)(=O)c1csc([14*])c1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 | {
"ESOL (logS)": -3.7956488000000013,
"LogP": 3.0372800000000018,
"Molecular Weight": 263.25199999999995,
"QED": 0.7318376084876882
} | C16H9NO3 | ['[16*]c1ccc(C#N)cc1', '[16*]c1coc2cc(O)ccc2c1=O'] | [['[16*]c1ccc(C#N)cc1', '[16*]c1coc2cc(O)ccc2c1=O', ['16', '16']]] |
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1 | {
"ESOL (logS)": -8.903116200000003,
"LogP": 6.016300000000006,
"Molecular Weight": 447.55600000000015,
"QED": 0.3341242993983303
} | C26H25NO4S | ['[8*]C(C)(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[16*]c1c(O)ccc2ccccc12'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[8*]C(C)(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc(O)c([16*])c1', '[16*]c1c(O)ccc2ccccc12', ['16', '16']]] |
CCn1cnnc1CNC(=O)C(C)Oc1cccc(C(C)C)c1 | {
"ESOL (logS)": -8.163924000000002,
"LogP": 2.5051000000000005,
"Molecular Weight": 316.4050000000001,
"QED": 0.8519138120519023
} | C17H24N4O2 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C(C)C'] | [['[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*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1', [... |
Cc1nc(C(C)(C)NC(=O)NCCc2cccs2)sc1C | {
"ESOL (logS)": -7.416636600000001,
"LogP": 3.598440000000002,
"Molecular Weight": 323.487,
"QED": 0.8831319959044714
} | C15H21N3OS2 | ['[14*]c1nc(C)c(C)s1', '[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[14*]c1nc(C)c(C)s1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
NC(=O)NCCCCC(=O)Nc1ccc(N2CCCCC2)cn1 | {
"ESOL (logS)": -7.7032058,
"LogP": 1.8489999999999993,
"Molecular Weight": 319.4090000000001,
"QED": 0.6676384423100239
} | C16H25N5O2 | ['[1*]C(N)=O', '[5*]N[5*]', '[1*]C(=O)CCCC[4*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCCCC1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N1CCCCC1', '[14*]c1ccc([16*])cn1', ['5', '16']]] |
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