smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C[C@H]([NH2+][C@@H](C)[C@@H](C)CO)c1nc2ccccc2n1C | {
"ESOL (logS)": -5.6019354,
"LogP": 1.2145999999999997,
"Molecular Weight": 262.377,
"QED": 0.850889266845211
} | C15H24N3O+ | ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', '[4*][C@@H](C)[C@@H](C)CO', '[14*]c1nc2ccccc2n1C'] | [['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H](C)[C@@H](C)CO', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[14*]c1nc2ccccc2n1C', ['8', '14']]] |
C=CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -8.593541000000002,
"LogP": 3.2509000000000015,
"Molecular Weight": 429.2700000000001,
"QED": 0.5462654201046265
} | C20H17BrN2O4 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1ccc2c(c1)OCO2', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1ccc2c(c1)OCO2', ['7', '7']]] |
CN1CCC(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1 | {
"ESOL (logS)": -5.061613600000001,
"LogP": 3.5393000000000017,
"Molecular Weight": 275.7830000000001,
"QED": 0.9090752158156113
} | C15H18ClN3 | ['[15*]C1CCN(C)CC1', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(Cl)cc1'] | [['[14*]c1cc([14*])[nH]n1', '[15*]C1CCN(C)CC1', ['14', '15']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=C(NCC(O)CN1CCOCC1)Nc1ccc(F)cc1 | {
"ESOL (logS)": -5.324835,
"LogP": 0.6402999999999996,
"Molecular Weight": 297.33,
"QED": 0.7455435722623328
} | C14H20FN3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
C#CCN1CCN(C(=O)NCCCn2nc(C)cc2C)CC1 | {
"ESOL (logS)": -5.626919200000001,
"LogP": 0.8504400000000003,
"Molecular Weight": 303.4100000000001,
"QED": 0.6480108651651085
} | C16H25N5O | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1nc(C)cc1C'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
CC(C)c1noc(CCCC(=O)Nc2ccc3c(c2)OCC(=O)N3)n1 | {
"ESOL (logS)": -7.4528392,
"LogP": 2.4852999999999996,
"Molecular Weight": 344.3710000000001,
"QED": 0.8336604961745204
} | C17H20N4O4 | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[1*]C(=O)CCC[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCC(=O)N2'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCC(=O)N2', ['5', '16']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
O=S(=O)(N1CCCCCC1)N1CCCC1c1nnc2ccccn12 | {
"ESOL (logS)": -5.148461999999999,
"LogP": 1.9869999999999999,
"Molecular Weight": 349.46,
"QED": 0.8495133433773489
} | C16H23N5O2S | ['[13*]C1CCCN1S(=O)(=O)N1CCCCCC1', '[14*]c1nnc2ccccn12'] | [['[13*]C1CCCN1S(=O)(=O)N1CCCCCC1', '[14*]c1nnc2ccccn12', ['13', '14']]] |
O=C(NCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)n1)c1ccccc1 | {
"ESOL (logS)": -16.777254600000003,
"LogP": 4.852900000000003,
"Molecular Weight": 618.6980000000002,
"QED": 0.07062941472147173
} | C34H34N8O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([1... |
CC(=O)OC1C2=C(OC=CC2C)c2ccccc2C1OC(C)=O | {
"ESOL (logS)": -4.909025400000002,
"LogP": 3.127200000000002,
"Molecular Weight": 314.3370000000001,
"QED": 0.7848789920071355
} | C18H18O5 | ['[1*]C(C)=O', '[3*]O[3*]', '[3*]OC1c2ccccc2C2=C(C(C)C=CO2)C1[15*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]OC1c2ccccc2C2=C(C(C)C=CO2)C1[15*]', ['1', '3']], ['[3*]O[3*]', '[3*]OC1c2ccccc2C2=C(C(C)C=CO2)C1[15*]', ['3', '15']]] |
CCn1cc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(OC)c2OC)c(C)n1 | {
"ESOL (logS)": -9.613723000000004,
"LogP": 4.857620000000003,
"Molecular Weight": 430.55200000000025,
"QED": 0.4747602368659725
} | C26H30N4O2 | ['[8*]CC', '[9*]n1cc([16*])c(C)n1', '[4*]C[8*]', '[5*]N1CCc2c([nH]c3ccccc23)C1c1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[5*]N1CCc2c([nH]c3ccccc23)C1c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[5*]N1CCc2c([nH]c3ccccc23)C1c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCc2c([nH]c3ccccc23)C1c1cccc([16*])c1[16*]', ['4', '5']], ['[8*]CC', '[9*]n1cc([16*])c(C)n1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])c(C)n1'... |
Cc1nc(CSc2nnc(-c3ccncc3)n2C2CC2)oc1C | {
"ESOL (logS)": -7.358408800000003,
"LogP": 3.5721400000000028,
"Molecular Weight": 327.4130000000002,
"QED": 0.6672499178511059
} | C16H17N5OS | ['[14*]c1nc(C)c(C)o1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[16*]c1ccncc1', '[15*]C1CC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nc(C)c(C)o1', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
N#Cc1ccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1 | {
"ESOL (logS)": -6.2663574,
"LogP": 1.74108,
"Molecular Weight": 337.335,
"QED": 0.8079972818413215
} | C18H15N3O4 | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[... |
CC(C)=CCc1c2c(c(O)c3c1O[C@@]14C(=C[C@H]5CC1C(C)(C)O[C@]4(C/C=C(/C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 | {
"ESOL (logS)": -13.721811600000004,
"LogP": 4.862400000000004,
"Molecular Weight": 689.7580000000004,
"QED": 0.19419143270015307
} | C38H43NO11 | ['[7*]=C(C)C', '[7*]=CC[8*]', '[15*][C@]12OC(C)(C)C3C[C@H](C=C4C(=O)c5c(O)c6c(c([16*])c5O[C@@]431)OC(C)(C)C=C6)C2=O', '[7*]=CC[8*]', '[1*]C(=O)C(=[7*])C', '[5*]N[5*]', '[4*][C@@H](CCC(=O)O)C(=O)O'] | [['[1*]C(=O)C(=[7*])C', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[7*]=C(C)C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[1*]C(=O)C(=[7*])C', ['7', '7']], ['[7*]=CC[8*]', '[15*][C@]12OC(C)(C)C3C[C@H](C=C4C(=O)c5c(O)c6c(c([16*])c5O[C@@]431)OC(C)(C)C=C6)C2=O', ['8', '13']], [... |
COc1ccccc1CNC(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN | {
"ESOL (logS)": -10.160125000000003,
"LogP": 4.3145000000000024,
"Molecular Weight": 486.4500000000002,
"QED": 0.40021469084049793
} | C24H21F3N4O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])o1', '[14*]c1ccc2c([16*])ccc([16*])c2n1', '[3*]OC', '[8*]C(F)(F)F', '[8*]CN'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1ccc2c([16*])ccc([16*])c2n1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])o1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc2c([16*])ccc([16*])c2n1', ['8', '14'... |
O=C(Cc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1)c1ccccc1 | {
"ESOL (logS)": -7.5097694000000015,
"LogP": 4.531600000000002,
"Molecular Weight": 352.3970000000001,
"QED": 0.4666535855508197
} | C22H16N4O | ['[6*]C(=O)C[8*]', '[14*]c1cc2ccc([16*])cc2[nH]1', '[14*]c1n[nH]c2cccnc12', '[16*]c1ccccc1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[14*]c1cc2ccc([16*])cc2[nH]1', ['8', '16']], ['[14*]c1cc2ccc([16*])cc2[nH]1', '[14*]c1n[nH]c2cccnc12', ['14', '14']]] |
Fc1cccc2[nH]cc(CN3CCO[C@H](COc4ccccc4)C3)c12 | {
"ESOL (logS)": -7.646151600000001,
"LogP": 3.586800000000002,
"Molecular Weight": 340.398,
"QED": 0.7712524600475472
} | C20H21FN2O2 | ['[16*]c1c[nH]c2cccc(F)c12', '[4*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1c[nH]c2cccc(F)c12', ['8', '16']]] |
OC(CC1CCCCN1)c1cc2c(Cl)cc(Cl)cc2c2cc(Br)ccc12 | {
"ESOL (logS)": -8.781460400000004,
"LogP": 6.627900000000005,
"Molecular Weight": 453.2070000000001,
"QED": 0.4368357258815766
} | C21H20BrCl2NO | ['[8*]CC([8*])O', '[13*]C1CCCCN1', '[16*]c1cc2c(Cl)cc(Cl)cc2c2cc(Br)ccc12'] | [['[8*]CC([8*])O', '[13*]C1CCCCN1', ['8', '13']], ['[8*]CC([8*])O', '[16*]c1cc2c(Cl)cc(Cl)cc2c2cc(Br)ccc12', ['8', '16']]] |
CCOC(=O)c1ncn2c1Cc1cnc(-c3ccccc3)nc1-c1ccccc1-2 | {
"ESOL (logS)": -6.603658600000003,
"LogP": 4.077200000000003,
"Molecular Weight": 382.4230000000001,
"QED": 0.43992350079026293
} | C23H18N4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncc2c(n1)-c1ccccc1-n1cnc([14*])c1C2', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ncc2c(n1)-c1ccccc1-n1cnc([14*])c1C2', ['6', '14']], ['[14*]c1ncc2c(n1)-c1ccccc1-n1cnc([14*])c1C2', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc2[nH]c(=O)[nH]c2cc1NC(=O)Nc1ccccc1Cl | {
"ESOL (logS)": -5.0689102,
"LogP": 3.4620200000000008,
"Molecular Weight": 316.74800000000005,
"QED": 0.5829369823015306
} | C15H13ClN4O2 | ['[16*]c1cc2[nH]c(=O)[nH]c2cc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc2[nH]c(=O)[nH]c2cc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']]] |
Cc1c(OC(=O)c2ccco2)ccc2c1O/C(=C\c1ccco1)C2=O | {
"ESOL (logS)": -6.279398400000002,
"LogP": 4.016420000000003,
"Molecular Weight": 336.29900000000004,
"QED": 0.408282446347087
} | C19H12O6 | ['[7*]=C1Oc2c(ccc([16*])c2C)C1=O', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[7*]=Cc1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[7*]=C1Oc2c(ccc([16*])c2C)C1=O', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[7*]=C1Oc2c(ccc([16*])c2C)C1=O', '[7*]=Cc1ccco1', ['7', '7']]] |
CC(=O)N1CCc2cc(NC(=O)CCC(=O)c3ccccc3)ccc21 | {
"ESOL (logS)": -7.375860200000002,
"LogP": 3.1972000000000023,
"Molecular Weight": 336.391,
"QED": 0.8528101498315158
} | C20H20N2O3 | ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', ['5', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -7.676319200000002,
"LogP": 3.1179200000000016,
"Molecular Weight": 392.908,
"QED": 0.8496273058727585
} | C19H21ClN2O3S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC(=O)N[C@H]1CCCN(C(=O)c2cccc[n+]2[O-])C1 | {
"ESOL (logS)": -2.7266824,
"LogP": 0.0607000000000002,
"Molecular Weight": 263.297,
"QED": 0.6052878004467648
} | C13H17N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[5*]N1CCC[C@H]([15*])C1', '[1*]C([6*])=O', '[14*]c1cccc[n+]1[O-]'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC[C@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cccc[n+]1[O-]', ['6', '14']]] |
Cn1c(SCC#N)nnc1-c1ccccc1Br | {
"ESOL (logS)": -5.448966800000001,
"LogP": 2.8602800000000013,
"Molecular Weight": 309.192,
"QED": 0.8181790426183089
} | C11H9BrN4S | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[4*]CC#N', '[16*]c1ccccc1Br'] | [['[4*]CC#N', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1Br', ['14', '16']]] |
CN1CCOC(c2ccc(Br)cc2)C1 | {
"ESOL (logS)": -3.5809726,
"LogP": 2.4522000000000004,
"Molecular Weight": 256.143,
"QED": 0.7648400756821566
} | C11H14BrNO | ['[13*]C1CN(C)CCO1', '[16*]c1ccc(Br)cc1'] | [['[13*]C1CN(C)CCO1', '[16*]c1ccc(Br)cc1', ['13', '16']]] |
COc1ccc(S(=O)(=O)N(CCO)C(C)(C)CO)cc1 | {
"ESOL (logS)": -6.721888999999999,
"LogP": 0.4490999999999999,
"Molecular Weight": 303.38,
"QED": 0.7634626515994638
} | C13H21NO5S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C(C)(C)CO'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)CO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
Oc1ccc2[nH]c(-c3ccc(F)cc3F)nc2c1CN1CCC(O)(c2ccccc2)CC1 | {
"ESOL (logS)": -7.997237800000003,
"LogP": 4.697300000000004,
"Molecular Weight": 435.4740000000003,
"QED": 0.4346667417341721
} | C25H23F2N3O2 | ['[14*]c1nc2c([16*])c(O)ccc2[nH]1', '[16*]c1ccc(F)cc1F', '[4*]C[8*]', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2c([16*])c(O)ccc2[nH]1', ['8', '16']], ['[14*]c1nc2c([16*])c(O)ccc2[nH]1', '[16*]c1ccc(F)cc1F', ['14', '16']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1', ['15', '16']]] |
CCc1ccc(CN(C)CC(=O)Nc2sccc2C#N)cc1 | {
"ESOL (logS)": -7.9424296000000005,
"LogP": 3.2526800000000016,
"Molecular Weight": 313.42600000000004,
"QED": 0.8903677029139759
} | C17H19N3OS | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1sccc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1sccc1C#N', ['5', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)c1ccc2c(c1)N(CC(=O)NCC(C)C)CC(C)O2 | {
"ESOL (logS)": -6.513899000000001,
"LogP": 2.2487000000000004,
"Molecular Weight": 304.39000000000004,
"QED": 0.8477183795222635
} | C17H24N2O3 | ['[6*]C(C)=O', '[5*]N1CC(C)Oc2ccc([16*])cc21', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC(C)Oc2ccc([16*])cc21', ['4', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[6*]C(C)=O', '[5*]N1CC(C)Oc2ccc([16*])cc21', ['6', '16']]] |
C[C@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(S(N)(=O)=O)c4)c23)C1 | {
"ESOL (logS)": -5.481507200000001,
"LogP": 2.5086000000000004,
"Molecular Weight": 371.4660000000002,
"QED": 0.7358762925344031
} | C18H21N5O2S | ['[5*]N1CCC[C@H](C)C1', '[14*]c1ncnc2[nH]cc([16*])c12', '[16*]c1cccc(S(N)(=O)=O)c1'] | [['[5*]N1CCC[C@H](C)C1', '[14*]c1ncnc2[nH]cc([16*])c12', ['5', '14']], ['[14*]c1ncnc2[nH]cc([16*])c12', '[16*]c1cccc(S(N)(=O)=O)c1', ['16', '16']]] |
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC(=O)c2ccc3cc(C(F)(F)P(=O)(O)O)ccc3c2)c1 | {
"ESOL (logS)": -11.498962200000005,
"LogP": 4.934900000000005,
"Molecular Weight": 649.9960000000003,
"QED": 0.20562089539837966
} | C28H23ClF2N3O7PS | ['[6*]C(=O)NN1c2ccccc2CC1C', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2cc([16*])ccc2c1', '[8*]C(F)(F)P(=O)(O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['5', '12']], ['[6*]C(=O)NN1c2ccccc2CC1C', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2cc([16*])ccc2c1', ['6', '16']], ['[8*]C(F)(F)P(=O)(O)O', '[16*]c1ccc2cc([16*])ccc2c1', ['8', '16']]] |
Cc1ccsc1-c1cccc(C(=O)c2nccn2C)c1 | {
"ESOL (logS)": -5.870134200000002,
"LogP": 3.6880200000000025,
"Molecular Weight": 282.36800000000005,
"QED": 0.6866948769505642
} | C16H14N2OS | ['[14*]c1sccc1C', '[16*]c1cccc([16*])c1', '[6*]C([6*])=O', '[14*]c1nccn1C'] | [['[6*]C([6*])=O', '[14*]c1nccn1C', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1sccc1C', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1ccc(-c2n[nH]cc2C2Nc3ccccc3C(=O)N2C2CC2)o1 | {
"ESOL (logS)": -6.072572400000002,
"LogP": 3.7070200000000018,
"Molecular Weight": 334.3790000000002,
"QED": 0.7656348726865885
} | C19H18N4O2 | ['[14*]c1ccc(C)o1', '[14*]c1n[nH]cc1[16*]', '[10*]N1C(=O)c2ccccc2NC1[13*]', '[15*]C1CC1'] | [['[10*]N1C(=O)c2ccccc2NC1[13*]', '[15*]C1CC1', ['10', '15']], ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[14*]c1n[nH]cc1[16*]', ['13', '16']], ['[14*]c1ccc(C)o1', '[14*]c1n[nH]cc1[16*]', ['14', '14']]] |
CN(CC(=O)Nn1cnnc1)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -4.7004158,
"LogP": -0.33109999999999973,
"Molecular Weight": 295.324,
"QED": 0.8142589465009316
} | C11H13N5O3S | ['[5*]N([5*])C', '[4*]CC(=O)Nn1cnnc1', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]CC(=O)Nn1cnnc1', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
CCCCS(=O)(=O)NCc1ccc(C)cc1N(C)C | {
"ESOL (logS)": -7.956162600000001,
"LogP": 2.280520000000001,
"Molecular Weight": 284.425,
"QED": 0.8354518971379004
} | C14H24N2O2S | ['[12*]S(=O)(=O)CCCC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', '[5*]N(C)C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[5*]N(C)C', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
CSc1nc(C)cc(C(=O)NCc2ccco2)n1 | {
"ESOL (logS)": -5.315446,
"LogP": 2.0299199999999997,
"Molecular Weight": 263.322,
"QED": 0.674946268913746
} | C12H13N3O2S | ['[11*]SC', '[14*]c1cc(C)nc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)nc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]SC', '[14*]c1cc(C)nc([14*])n1', ['11', '14']]] |
C/C=C/[C@H]1[C@H](C(=O)c2c(O)c(-c3ccc(OCC)cc3)c[nH]c2=O)C=C(C)[C@H]2CC[C@H](C)C[C@@H]21 | {
"ESOL (logS)": -10.620243400000005,
"LogP": 6.149700000000006,
"Molecular Weight": 461.60200000000026,
"QED": 0.3994018469433645
} | C29H35NO4 | ['[7*]=CC', '[7*]=C[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1[15*]', '[6*]C([6*])=O', '[16*]c1c[nH]c(=O)c([16*])c1O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C([6*])=O', '[7*]=C[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1[15*]', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1c[nH]c(=O)c([16*])c1O', ['6', '16']], ['[7*]=CC', '[7*]=C[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1[15*]', ['7'... |
CN(C(=S)Cc1ccc(Cl)c(Cl)c1)C1CCCC[C@@H]1N1CCCC1.Cl | {
"ESOL (logS)": -8.826620000000005,
"LogP": 5.623900000000006,
"Molecular Weight": 421.8650000000003,
"QED": 0.5821432690420373
} | C19H27Cl3N2S | ['[5*]N(C)C(=S)C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[15*]C1CCCC[C@@H]1[15*]', '[5*]N1CCCC1', 'Cl'] | [['[5*]N(C)C(=S)C[8*]', '[15*]C1CCCC[C@@H]1[15*]', ['5', '15']], ['[5*]N1CCCC1', '[15*]C1CCCC[C@@H]1[15*]', ['5', '15']], ['[5*]N(C)C(=S)C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
COc1ccc(C(=O)Nc2cc(C)ccn2)cc1Br | {
"ESOL (logS)": -5.937733400000001,
"LogP": 3.413420000000002,
"Molecular Weight": 321.174,
"QED": 0.9423655526348126
} | C14H13BrN2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(C)ccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Br)c1', ['6', '16']]] |
Cc1ccc2nc(C(=O)N3CCCC3c3cc(C)no3)cn2c1 | {
"ESOL (logS)": -4.751570600000001,
"LogP": 2.9164400000000015,
"Molecular Weight": 310.35699999999997,
"QED": 0.7298382473098317
} | C17H18N4O2 | ['[14*]c1cn2cc(C)ccc2n1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[14*]c1cc(C)no1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cn2cc(C)ccc2n1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cc(C)no1', ['13', '14']]] |
Cc1cc(Cl)cc(C)c1OC[C@@H](C)CN | {
"ESOL (logS)": -5.860134200000001,
"LogP": 2.930440000000001,
"Molecular Weight": 227.73499999999996,
"QED": 0.8586512610579052
} | C12H18ClNO | ['[16*]c1c(C)cc(Cl)cc1C', '[3*]O[3*]', '[4*]C[C@@H](C)CN'] | [['[3*]O[3*]', '[4*]C[C@@H](C)CN', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)cc(Cl)cc1C', ['3', '16']]] |
Nc1cc(C(F)(F)F)ccc1NCc1cc[nH]n1 | {
"ESOL (logS)": -4.9049962,
"LogP": 2.6228,
"Molecular Weight": 256.23100000000005,
"QED": 0.7393815344597264
} | C11H11F3N4 | ['[16*]c1ccc([16*])c(N)c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc[nH]n1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(N)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc[nH]n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(N)c1', ['8', '16']]] |
CC(=O)n1nc(C)c(-c2ccc(Cl)cc2)c1N | {
"ESOL (logS)": -3.5333048000000007,
"LogP": 2.75422,
"Molecular Weight": 249.701,
"QED": 0.8453926978572487
} | C12H12ClN3O | ['[16*]c1c(C)nn(C(C)=O)c1N', '[16*]c1ccc(Cl)cc1'] | [['[16*]c1c(C)nn(C(C)=O)c1N', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
CCn1c(C)cc(C(=O)CN2C(=O)COc3ccccc32)c1C | {
"ESOL (logS)": -6.194566000000001,
"LogP": 2.7331400000000015,
"Molecular Weight": 312.369,
"QED": 0.815754856077018
} | C18H20N2O3 | ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', '[6*]C(=O)CN1C(=O)COc2ccccc21'] | [['[6*]C(=O)CN1C(=O)COc2ccccc21', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', ['8', '9']]] |
Nc1ccc(-c2csc(NC(=O)c3ccncc3)n2)cc1 | {
"ESOL (logS)": -5.350349,
"LogP": 3.039600000000001,
"Molecular Weight": 296.355,
"QED": 0.7278773846112802
} | C15H12N4OS | ['[16*]c1ccc(N)cc1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(N)cc1', ['14', '16']]] |
Cc1ccn2c(C(C)O)c(-c3ccncc3)nc2c1 | {
"ESOL (logS)": -4.2980436000000015,
"LogP": 2.758020000000001,
"Molecular Weight": 253.305,
"QED": 0.7636463948693523
} | C15H15N3O | ['[14*]c1nc2cc(C)ccn2c1[14*]', '[8*]C(C)O', '[16*]c1ccncc1'] | [['[8*]C(C)O', '[14*]c1nc2cc(C)ccn2c1[14*]', ['8', '14']], ['[14*]c1nc2cc(C)ccn2c1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
COc1cc(CNC(=O)NC2CCCCC2C)ccc1OCCO | {
"ESOL (logS)": -8.183724400000001,
"LogP": 2.444200000000001,
"Molecular Weight": 336.4320000000001,
"QED": 0.7144074064503732
} | C18H28N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1C', '[3*]O[3*]', '[4*]CCO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', ... |
CC(NCc1nc(C2CC2)cs1)c1ccc(N2CCCC2=O)cc1 | {
"ESOL (logS)": -8.585979000000002,
"LogP": 3.9981000000000035,
"Molecular Weight": 341.4800000000002,
"QED": 0.863675585258042
} | C19H23N3OS | ['[4*]C([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[15*]C1CC1', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CCOC(=O)N1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1 | {
"ESOL (logS)": -5.3682046,
"LogP": 1.438,
"Molecular Weight": 321.33300000000014,
"QED": 0.6177103196392895
} | C15H19N3O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[N+](=O)[O-]', ['8', '16']]] |
C/C=C1\C(=O)O[C@H](c2ccc(OC)cc2)[C@H]1C | {
"ESOL (logS)": -4.373694800000001,
"LogP": 2.8755000000000015,
"Molecular Weight": 232.27899999999997,
"QED": 0.5806849132445354
} | C14H16O3 | ['[7*]=CC', '[7*]=C1C(=O)O[C@H]([13*])[C@H]1C', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[7*]=CC', '[7*]=C1C(=O)O[C@H]([13*])[C@H]1C', ['7', '7']], ['[7*]=C1C(=O)O[C@H]([13*])[C@H]1C', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
COc1cccc(C2CC(O)=Nc3c2cnn3C2CCCC2)c1 | {
"ESOL (logS)": -6.2627390000000025,
"LogP": 4.1304000000000025,
"Molecular Weight": 311.38500000000016,
"QED": 0.9268094900688943
} | C18H21N3O2 | ['[3*]OC', '[9*]n1ncc2c1N=C(O)CC2c1cccc([16*])c1', '[15*]C1CCCC1'] | [['[3*]OC', '[9*]n1ncc2c1N=C(O)CC2c1cccc([16*])c1', ['3', '16']], ['[9*]n1ncc2c1N=C(O)CC2c1cccc([16*])c1', '[15*]C1CCCC1', ['9', '15']]] |
Cn1cccc1C(=O)N1CCn2cc(CN3CCCC3)nc2C1 | {
"ESOL (logS)": -4.601353,
"LogP": 1.4734,
"Molecular Weight": 313.4050000000001,
"QED": 0.8620122773907442
} | C17H23N5O | ['[14*]c1cccn1C', '[1*]C([6*])=O', '[5*]N1CCn2cc([14*])nc2C1', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCn2cc([14*])nc2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCn2cc([14*])nc2C1', ['8', '14']]] |
CCn1c2ccccc2c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc21 | {
"ESOL (logS)": -8.778737000000001,
"LogP": 3.5280200000000015,
"Molecular Weight": 473.5620000000002,
"QED": 0.3789149212356895
} | C24H23N7O2S | ['[8*]CC', '[9*]n1c2ccccc2c2nnc([14*])nc21', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[8*]CC', '[9*]n1c2ccccc2c2nnc([14*])nc21', ['8', '9']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c2ccccc2c2nnc([14*])nc21'... |
c1nc(C2CCNCC2)c[nH]1 | {
"ESOL (logS)": -1.8058415999999997,
"LogP": 0.8766999999999998,
"Molecular Weight": 151.21300000000002,
"QED": 0.6251267272802785
} | C8H13N3 | ['[14*]c1c[nH]cn1', '[15*]C1CCNCC1'] | [['[14*]c1c[nH]cn1', '[15*]C1CCNCC1', ['14', '15']]] |
CC(=O)NCC1CCC(c2nc3ccccc3n2C)CC1 | {
"ESOL (logS)": -5.444840200000002,
"LogP": 2.983200000000001,
"Molecular Weight": 285.3910000000001,
"QED": 0.9420879760387318
} | C17H23N3O | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC([15*])CC1', '[14*]c1nc2ccccc2n1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[14*]c1nc2ccccc2n1C', '[15*]C1CCC([15*])CC1', ['14', '15']]] |
Cc1ccccc1NCC(=O)NCc1cccc(NC(=O)C2CC2)c1 | {
"ESOL (logS)": -8.651269200000002,
"LogP": 3.0718200000000015,
"Molecular Weight": 337.4230000000002,
"QED": 0.7270725753976923
} | C20H23N3O2 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], [... |
Cc1ccc(-[n+]2c(-c3ccccc3)cn3c2CCc2ccccc2-3)c(C)c1 | {
"ESOL (logS)": -6.669089800000004,
"LogP": 5.136440000000005,
"Molecular Weight": 351.47300000000007,
"QED": 0.44242729458168667
} | C25H23N2+ | ['[14*]c1cn2c([n+]1-c1ccc(C)cc1C)CCc1ccccc1-2', '[16*]c1ccccc1'] | [['[14*]c1cn2c([n+]1-c1ccc(C)cc1C)CCc1ccccc1-2', '[16*]c1ccccc1', ['14', '16']]] |
Cn1cc(-c2nc(C(=O)NCc3cscn3)cs2)cn1 | {
"ESOL (logS)": -5.3813686,
"LogP": 1.9301,
"Molecular Weight": 305.38800000000003,
"QED": 0.799154017191479
} | C12H11N5OS2 | ['[16*]c1cnn(C)c1', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cnn(C)c1', ['14', '16']]] |
O=NN(CCCl)C(=O)NCCSSCCN(N=O)C(=O)NCCCl.O=NN(CCSSCCN(N=O)C(=O)NCCCl)C(=O)NCCCl | {
"ESOL (logS)": -25.7960808,
"LogP": 4.462800000000003,
"Molecular Weight": 842.6639999999998,
"QED": 0.031002513944509032
} | C20H36Cl4N12O8S4 | ['[1*]C(=O)N(CCCl)N=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]SS[11*]', '[1*]C(=O)N(CC[4*])N=O', '[5*]N[5*]', '[4*]CCCl', '[1*]C(=O)N(CC[4*])N=O', '[11*]SS[11*]', '[1*]C(=O)N(CC[4*])N=O', '[5*]N[5*]', '[4*]CCCl', '[5*]N[5*]', '[4*]CCCl'] | [['[1*]C(=O)N(CCCl)N=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)N(CC[4*])N=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)N(CC[4*])N=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)N(CC[4*])N=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCl', '[5*]N[5*]', ['4', '5']], ['[4*]CCCl', '[5*]N[5*]', ['4', '... |
COc1ccc(C(C)=O)c2c1C(C)(C)CCC2 | {
"ESOL (logS)": -4.8407736,
"LogP": 3.511700000000002,
"Molecular Weight": 232.32299999999992,
"QED": 0.7292781830807261
} | C15H20O2 | ['[3*]OC', '[16*]c1ccc([16*])c2c1CCCC2(C)C', '[6*]C(C)=O'] | [['[3*]OC', '[16*]c1ccc([16*])c2c1CCCC2(C)C', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c2c1CCCC2(C)C', ['6', '16']]] |
Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Cl)cc2)N(C(C)C)C3=O)cc1 | {
"ESOL (logS)": -7.275392400000003,
"LogP": 4.992120000000004,
"Molecular Weight": 365.86400000000015,
"QED": 0.7101859136709813
} | C21H20ClN3O | ['[16*]c1ccc(C)cc1', '[10*]N1C(=O)c2[nH]nc([14*])c2[C@H]1c1ccc(Cl)cc1', '[8*]C(C)C'] | [['[8*]C(C)C', '[10*]N1C(=O)c2[nH]nc([14*])c2[C@H]1c1ccc(Cl)cc1', ['8', '10']], ['[10*]N1C(=O)c2[nH]nc([14*])c2[C@H]1c1ccc(Cl)cc1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COc1cc2c(O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(=O)n(C)c2cc1OC.Cl | {
"ESOL (logS)": -9.633281200000003,
"LogP": 3.325100000000002,
"Molecular Weight": 502.01100000000025,
"QED": 0.5156430515738397
} | C26H32ClN3O5 | ['[3*]OC', '[16*]c1cc2c(O)c([16*])c(=O)n(C)c2cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2c(O)c([16*])c(=O)n(C)c2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(O)c([16*])c(=O)n(C)c2cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2c(O)c([16*])c(=O... |
Cc1cccc(CSc2nnc(-c3ccco3)n2N)c1 | {
"ESOL (logS)": -5.910582600000001,
"LogP": 2.85262,
"Molecular Weight": 286.36,
"QED": 0.5896615440943598
} | C14H14N4OS | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[14*]c1ccco1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[14*]c1ccco1', ['14', '14']]] |
COc1ccnc(N2CCC(C(=O)NCc3ccco3)CC2)n1 | {
"ESOL (logS)": -6.054368200000001,
"LogP": 1.6109999999999995,
"Molecular Weight": 316.3610000000001,
"QED": 0.9024717972345171
} | C16H20N4O3 | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
O=C(NCC(=O)N1CCCCC1)c1ccc(F)cc1Br | {
"ESOL (logS)": -5.4580302,
"LogP": 2.3305,
"Molecular Weight": 343.19599999999997,
"QED": 0.915897704385126
} | C14H16BrFN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1', '[16*]c1ccc(F)cc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1Br', ['6', '16']]] |
COCC(=O)c1ccc(OCc2ccccc2)c(C)c1 | {
"ESOL (logS)": -7.901999200000001,
"LogP": 3.403120000000002,
"Molecular Weight": 270.328,
"QED": 0.7546001224883697
} | C17H18O3 | ['[3*]OC', '[4*]CC([6*])=O', '[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc2c1C(=O)N(C)C(c1cccc(O)c1)N2 | {
"ESOL (logS)": -3.7386188000000002,
"LogP": 2.8969200000000006,
"Molecular Weight": 268.316,
"QED": 0.8358101796139595
} | C16H16N2O2 | ['[13*]C1Nc2cccc(C)c2C(=O)N1C', '[16*]c1cccc(O)c1'] | [['[13*]C1Nc2cccc(C)c2C(=O)N1C', '[16*]c1cccc(O)c1', ['13', '16']]] |
Cc1cccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)c1 | {
"ESOL (logS)": -8.998035800000004,
"LogP": 3.686720000000003,
"Molecular Weight": 439.5810000000003,
"QED": 0.6368079340873354
} | C24H29N3O3S | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc2cc(S([12*])(=O)=O)ccc21', '[5*]N1CCC(C)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC(C)CC1', '[9*]n1ccc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2cc(S([12*])(=O)=O)ccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)[C@H](CC(=O)O)NC(=O)Cc3ccccc3)C2)cc1 | {
"ESOL (logS)": -13.033827800000005,
"LogP": 3.3059200000000013,
"Molecular Weight": 585.6610000000004,
"QED": 0.23244685276016155
} | C32H35N5O6 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC[C@H]([15*])C1', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[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']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N1CC[C@H]([15*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O... |
FC(F)(F)c1ccc(-c2nc(CN3CC=CCC3)co2)cc1 | {
"ESOL (logS)": -6.370527600000002,
"LogP": 4.122300000000004,
"Molecular Weight": 308.303,
"QED": 0.7987175856011809
} | C16H15F3N2O | ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[5*]N1CC=CCC1'] | [['[4*]C[8*]', '[5*]N1CC=CCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1coc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(NC(=O)c1nccnc1N)c1ccc(Cl)cc1 | {
"ESOL (logS)": -4.7677233999999995,
"LogP": 2.2032,
"Molecular Weight": 276.727,
"QED": 0.9004554096410864
} | C13H13ClN4O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccnc1N', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nccnc1N', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COc1ccc(-c2noc(CCC(=O)c3ccc4c(c3)CCC4)n2)cn1 | {
"ESOL (logS)": -8.220190000000002,
"LogP": 3.4444000000000026,
"Molecular Weight": 349.3900000000001,
"QED": 0.6344224972809509
} | C20H19N3O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[14*]c1noc([14*])n1', '[6*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)CCC2'] | [['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[6*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)CCC2', ['6', '16']], ['[6*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
Cc1ccc(C(=O)Nc2cc(Cl)c3nc(NN)sc3c2Cl)cc1 | {
"ESOL (logS)": -6.612152800000001,
"LogP": 4.449420000000002,
"Molecular Weight": 367.2610000000001,
"QED": 0.47202592666287496
} | C15H12Cl2N4OS | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)c2nc(NN)sc2c1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)c2nc(NN)sc2c1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
COc1ccc2sc(-n3c(-c4ccccc4)nc4ccccc4c3=O)nc2c1 | {
"ESOL (logS)": -6.996507600000003,
"LogP": 4.671000000000004,
"Molecular Weight": 385.44800000000015,
"QED": 0.45280129585526646
} | C22H15N3O2S | ['[3*]OC', '[14*]c1nc2cc([16*])ccc2s1', '[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1ccccc1'] | [['[3*]OC', '[14*]c1nc2cc([16*])ccc2s1', ['3', '16']], ['[9*]n1c([14*])nc2ccccc2c1=O', '[14*]c1nc2cc([16*])ccc2s1', ['9', '14']], ['[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1ccccc1', ['14', '16']]] |
N#Cc1ccc(-c2ccc(Oc3ccc4nnnn4n3)cc2)cc1 | {
"ESOL (logS)": -5.342385999999999,
"LogP": 2.8502800000000006,
"Molecular Weight": 314.308,
"QED": 0.5774325591717379
} | C17H10N6O | ['[16*]c1ccc(C#N)cc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ccc2nnnn2n1'] | [['[3*]O[3*]', '[14*]c1ccc2nnnn2n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[16*]c1ccc(C#N)cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
Cc1ccccc1Nc1ncnc2c1oc1ccccc12 | {
"ESOL (logS)": -5.4865808000000005,
"LogP": 4.428020000000002,
"Molecular Weight": 275.31100000000004,
"QED": 0.587728452764861
} | C17H13N3O | ['[16*]c1ccccc1C', '[5*]N[5*]', '[14*]c1ncnc2c1oc1ccccc12'] | [['[5*]N[5*]', '[14*]c1ncnc2c1oc1ccccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']]] |
COc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N2CCCC2)CC1 | {
"ESOL (logS)": -9.782830200000003,
"LogP": 2.950400000000001,
"Molecular Weight": 423.56100000000026,
"QED": 0.6590512494020541
} | C24H33N5O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]... |
Oc1ccc2c3c1O[C@H]1c4oc5ccccc5c4C[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314 | {
"ESOL (logS)": -5.851656800000004,
"LogP": 3.837500000000003,
"Molecular Weight": 415.4890000000003,
"QED": 0.6658781411018043
} | C26H25NO4 | ['[5*]N1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2oc4ccccc4c2C[C@]3(O)[C@@H]1C5', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2oc4ccccc4c2C[C@]3(O)[C@@H]1C5', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CCCn1cnc2cc(C#N)cc(Br)c21 | {
"ESOL (logS)": -4.700283600000001,
"LogP": 3.0804800000000014,
"Molecular Weight": 264.126,
"QED": 0.8358941090495687
} | C11H10BrN3 | ['[8*]CCC', '[9*]n1cnc2cc(C#N)cc(Br)c21'] | [['[8*]CCC', '[9*]n1cnc2cc(C#N)cc(Br)c21', ['8', '9']]] |
O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@@H]1C1CC1 | {
"ESOL (logS)": -6.9002560000000015,
"LogP": 2.9404000000000012,
"Molecular Weight": 426.4200000000001,
"QED": 0.8110873328049377
} | C18H17F3N4O3S | ['[5*]N1[C@H]([13*])C(=O)c2[nH]ncc2[C@H]1C1CC1', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[8*]C(F)(F)F', '[15*]C1CC1'] | [['[5*]N1[C@H]([13*])C(=O)c2[nH]ncc2[C@H]1C1CC1', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['8', '14']], ['[5*]N1[C@H]([13*])C(=O)c2[nH]ncc2[C@H]1C1CC1', '[15*]C1CC1', ['13', '15']]] |
CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2Cl)c1C | {
"ESOL (logS)": -6.578667600000001,
"LogP": 3.4175400000000016,
"Molecular Weight": 304.77700000000004,
"QED": 0.8502320523296214
} | C16H17ClN2O2 | ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1noc(CNC(=O)C2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)n1 | {
"ESOL (logS)": -4.5612254000000005,
"LogP": 0.23492000000000007,
"Molecular Weight": 345.3590000000001,
"QED": 0.8183100797885495
} | C16H19N5O4 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
CCCN1CCN(c2nc3c(S(=O)(=O)c4cccc5ccccc45)cccc3o2)CC1 | {
"ESOL (logS)": -8.582257800000004,
"LogP": 4.345800000000004,
"Molecular Weight": 435.5490000000002,
"QED": 0.46443966254066055
} | C24H25N3O3S | ['[4*]CCC', '[5*]N1CCN([5*])CC1', '[14*]c1nc2c(S(=O)(=O)c3cccc4ccccc34)cccc2o1'] | [['[4*]CCC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2c(S(=O)(=O)c3cccc4ccccc34)cccc2o1', ['5', '14']]] |
NC(=O)c1n[nH]c2ccc(NCc3ccco3)cc12 | {
"ESOL (logS)": -5.10299,
"LogP": 1.8668999999999996,
"Molecular Weight": 256.265,
"QED": 0.6633679847614112
} | C13H12N4O2 | ['[6*]C(N)=O', '[14*]c1n[nH]c2ccc([16*])cc12', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2ccc([16*])cc12', ['5', '16']], ['[6*]C(N)=O', '[14*]c1n[nH]c2ccc([16*])cc12', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCc1ccc(NC(=O)C(=O)NCC2(C)CCCC2)cc1[N+](=O)[O-] | {
"ESOL (logS)": -6.970091600000002,
"LogP": 2.792200000000001,
"Molecular Weight": 333.38800000000003,
"QED": 0.4912356189848215
} | C17H23N3O4 | ['[8*]CC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(C)CCCC1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[4*]C[8*]', '[15*]C1(C)CCCC1', ['8', '15']], ['[8*]CC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['8', '16']]] |
CC(OCc1ccccc1)C(=O)Nc1ccc(Oc2cccnc2)nc1 | {
"ESOL (logS)": -9.192219000000001,
"LogP": 3.812700000000002,
"Molecular Weight": 349.39000000000004,
"QED": 0.7019732600512236
} | C20H19N3O3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[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']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8... |
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CCO)CN1 | {
"ESOL (logS)": -3.048011,
"LogP": -0.13852000000000014,
"Molecular Weight": 237.303,
"QED": 0.7161402768934705
} | C12H19N3O2 | ['[5*]N1CCC[C@H]1C#N', '[1*]C([6*])=O', '[13*][C@@H]1C[C@H]([15*])CN1', '[8*]CCO'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]1C#N', ['1', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1C[C@H]([15*])CN1', ['6', '13']], ['[8*]CCO', '[13*][C@@H]1C[C@H]([15*])CN1', ['8', '15']]] |
COc1ccnc(NCc2cccnc2Oc2ccccc2C)n1 | {
"ESOL (logS)": -8.080284200000001,
"LogP": 3.593020000000002,
"Molecular Weight": 322.36800000000005,
"QED": 0.7476907049880873
} | C18H18N4O2 | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1C'] | [['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@H]3c3ccccc3)c2=O)cc1.Cl | {
"ESOL (logS)": -14.579626800000007,
"LogP": 6.298100000000007,
"Molecular Weight": 639.6490000000005,
"QED": 0.21209111357137253
} | C33H36Cl2N4O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])cc([16*])c1=O', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1', '[4*][C@H](C)CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CCNC[C@@H]1[15*]', '[16*]c1ccccc1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H](C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1CCNC[C@@H]1[15*]', ['6', '15']], ['[4*][C@H](C)CC[8*]', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '16']], ['[9*]n1nc([14*])cc([16*])c1=O', '[16*]c1ccc... |
N#Cc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cc1 | {
"ESOL (logS)": -10.297211800000005,
"LogP": 5.479880000000006,
"Molecular Weight": 445.62700000000035,
"QED": 0.33093157070296925
} | C29H37N2O2+ | ['[16*]c1ccc(C#N)cc1', '[4*]CC[8*]', '[5*][N+]12CCC(CC1)[C@@H]([15*])C2', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1(C2=CC=CC2)CCCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[5*][N+]12CCC(CC1)[C@@H]([15*])C2', ['3', '15']], ['[4*]CC[8*]', '[5*][N+]12CCC(CC1)[C@@H]([15*])C2', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1(C2=CC=CC2)CCCCCC1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
Cc1occc1CN(C)C(=O)NCCOc1ccccc1 | {
"ESOL (logS)": -7.573056,
"LogP": 2.808420000000001,
"Molecular Weight": 288.347,
"QED": 0.831575072714947
} | C16H20N2O3 | ['[16*]c1ccoc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']]] |
CC(=O)Nc1ccc(OS(=O)(=O)c2cccs2)c2ccccc12 | {
"ESOL (logS)": -6.843247400000001,
"LogP": 3.6274000000000015,
"Molecular Weight": 347.41700000000003,
"QED": 0.7316447545860537
} | C16H13NO4S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])c2ccccc12', '[3*]OS(=O)(=O)c1cccs1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OS(=O)(=O)c1cccs1', '[16*]c1ccc([16*])c2ccccc12', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2ccccc12', ['5', '16']]] |
CC(=O)Nc1ccccc1NS(=O)(=O)N1CCCC1 | {
"ESOL (logS)": -5.1072136,
"LogP": 1.3974999999999997,
"Molecular Weight": 283.353,
"QED": 0.8763313656823603
} | C12H17N3O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]NS(=O)(=O)N1CCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]NS(=O)(=O)N1CCCC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
Cc1ccc(C(=O)N(Cc2ccco2)C2CC2)c(=O)[nH]1 | {
"ESOL (logS)": -5.535390400000001,
"LogP": 2.0811200000000003,
"Molecular Weight": 272.304,
"QED": 0.9262643415541051
} | C15H16N2O3 | ['[16*]c1ccc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)[nH]c1=O', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(C)[C@H](C#N)OC(=O)c1ccc(N2CCOCC2)c(F)c1 | {
"ESOL (logS)": -5.8606758,
"LogP": 2.36728,
"Molecular Weight": 306.337,
"QED": 0.7991739742144197
} | C16H19FN2O3 | ['[4*][C@@H](C#N)C(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@@H](C#N)C(C)C', ['3', '4']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']]] |
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSCCNC(=S)NCCCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C | {
"ESOL (logS)": -34.0215102,
"LogP": 5.332900000000014,
"Molecular Weight": 1513.835999999999,
"QED": 0.01874004568642681
} | C74H97FN18O12S2 | ['[15*][C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C', '[4*]CC([6*])=O', '[11*]S[11*]', '[4*]CC[4*]', '[5*]NC(=S)N[5*]', '[4*]CCC[4*]', '[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[... | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]... |
c1cn(CCCCCCCc2nnn[nH]2)cn1 | {
"ESOL (logS)": -7.8180254,
"LogP": 1.5894,
"Molecular Weight": 234.30700000000004,
"QED": 0.7038937388827002
} | C11H18N6 | ['[9*]n1ccnc1', '[8*]CCCCCCC[8*]', '[14*]c1nnn[nH]1'] | [['[8*]CCCCCCC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]CCCCCCC[8*]', '[14*]c1nnn[nH]1', ['8', '14']]] |
CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)C)CC2)cc1 | {
"ESOL (logS)": -12.532456000000005,
"LogP": 6.322000000000007,
"Molecular Weight": 330.58000000000015,
"QED": 0.36683193524541147
} | C23H40N+ | ['[8*]CCCCCCCC', '[16*]c1ccc([16*])cc1', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*][N+](C)(C)C'] | [['[5*][N+](C)(C)C', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[8*]CCCCCCCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[15*][C@H]1CC[C@H]([15*])CC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CN(C1(C#N)CCCC1)S(=O)(=O)c1cccc2ncccc12 | {
"ESOL (logS)": -5.447226000000001,
"LogP": 2.6916800000000007,
"Molecular Weight": 315.398,
"QED": 0.8725329874248625
} | C16H17N3O2S | ['[5*]N([5*])C', '[15*]C1(C#N)CCCC1', '[12*]S(=O)(=O)c1cccc2ncccc12'] | [['[15*]C1(C#N)CCCC1', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc2ncccc12', ['5', '12']]] |
Nc1sc(-c2ccccc2)c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -11.881829600000003,
"LogP": 7.222700000000005,
"Molecular Weight": 556.0530000000002,
"QED": 0.2551276955317253
} | C29H25ClF3N3OS | ['[14*]c1sc(N)c([16*])c1[16*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1sc(N)c([16*])c1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1sc(N)c([16*])c1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*... |
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