smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCC(=O)c1cc(Br)ccc1OCCn1cccn1 | {
"ESOL (logS)": -8.109677000000001,
"LogP": 3.3173000000000012,
"Molecular Weight": 323.19,
"QED": 0.7661844958615013
} | C14H15BrN2O2 | ['[6*]C(=O)CC', '[16*]c1ccc(Br)cc1[16*]', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cccn1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[6*]C(=O)CC', '[16*]c1ccc(Br)cc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cccn1', ['8', '9']]] |
CN1CCN(CCC(=O)N2CCc3c(ccc(O)c3C=O)C2)CC1 | {
"ESOL (logS)": -4.9167262,
"LogP": 0.7268999999999997,
"Molecular Weight": 331.4160000000001,
"QED": 0.8241758464053508
} | C18H25N3O3 | ['[5*]N1CCN(C)CC1', '[1*]C(=O)CC[4*]', '[5*]N1CCc2c(ccc(O)c2C=O)C1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCc2c(ccc(O)c2C=O)C1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']]] |
Cc1cccc2c1C(C)CC2NCC(O)c1ccncc1 | {
"ESOL (logS)": -6.275557000000001,
"LogP": 3.2615200000000018,
"Molecular Weight": 282.387,
"QED": 0.904436709524686
} | C18H22N2O | ['[5*]NC1CC(C)c2c(C)cccc21', '[4*]CC([8*])O', '[16*]c1ccncc1'] | [['[4*]CC([8*])O', '[5*]NC1CC(C)c2c(C)cccc21', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccncc1', ['8', '16']]] |
COc1cc(C)c(C)cc1S(=O)(=O)n1ccnc1C(C)C | {
"ESOL (logS)": -6.189530800000001,
"LogP": 2.868940000000001,
"Molecular Weight": 308.4030000000001,
"QED": 0.8710886955875399
} | C15H20N2O3S | ['[3*]OC', '[14*]c1nccn1S(=O)(=O)c1cc(C)c(C)cc1[16*]', '[8*]C(C)C'] | [['[3*]OC', '[14*]c1nccn1S(=O)(=O)c1cc(C)c(C)cc1[16*]', ['3', '16']], ['[8*]C(C)C', '[14*]c1nccn1S(=O)(=O)c1cc(C)c(C)cc1[16*]', ['8', '14']]] |
COc1ccc(C)cc1NCC(=O)Nc1c(C)nn(C)c1C | {
"ESOL (logS)": -6.467616400000001,
"LogP": 2.40456,
"Molecular Weight": 302.37800000000004,
"QED": 0.8897238690206156
} | C16H22N4O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C', ['5', '16']]] |
CNC(=O)c1cccc(OCCCCN2CCN(c3cccc4sccc34)CC2)c1 | {
"ESOL (logS)": -10.662731400000002,
"LogP": 4.242100000000004,
"Molecular Weight": 423.5820000000001,
"QED": 0.5505904966964168
} | C24H29N3O2S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc2sccc12'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc2sccc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
O=C(Nc1cccc2c1CCCC2)c1ccc2[nH]cnc2c1 | {
"ESOL (logS)": -5.189614800000001,
"LogP": 3.6940000000000017,
"Molecular Weight": 291.354,
"QED": 0.7561551432849306
} | C18H17N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2c1CCCC2', '[16*]c1ccc2[nH]cnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2c1CCCC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', ['6', '16']]] |
O=C(O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 | {
"ESOL (logS)": -5.9704818,
"LogP": 2.3066000000000004,
"Molecular Weight": 492.1490000000001,
"QED": 0.49018585691436023
} | C14H12Br2N4O4S | ['[1*]C(=O)C(=O)O', '[5*]N[5*]', '[14*]c1nc2c(s1)C[C@@H]([15*])CC2', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Br)c(Br)[nH]1'] | [['[1*]C(=O)C(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)C[C@@H]([15*])CC2', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2c(s1)C[C@@H]([15*])CC2', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc(Br)c(Br)[nH]1', ['6', '14']]] |
COc1ccc(OC)c([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1 | {
"ESOL (logS)": -8.7216038,
"LogP": 2.1984199999999996,
"Molecular Weight": 437.51600000000025,
"QED": 0.6135949267250728
} | C25H29N2O5+ | ['[3*]OC', '[10*]N1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1cc([16*])ccc1[16*]', '[3*]OC', '[4*]CCC[8*]', '[5*][NH+](C)C'] | [['[3*]OC', '[10*]N1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1cc([16*])ccc1[16*]', ['3', '16']], ['[3*]OC', '[10*]N1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1cc([16*])ccc1[16*]', ['3', '16']], ['[4*]CCC[8*]', '[5*][NH+](C)C', ['4', '5']], ['[4*]CCC[8*]', '[10*]N1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1cc([16*])ccc1[16*]', ['8', '10']]] |
C/C=C(/C=O)[C@@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C=C1C(=O)OC | {
"ESOL (logS)": -5.974724600000002,
"LogP": 3.289100000000002,
"Molecular Weight": 350.41800000000006,
"QED": 0.5241392084759366
} | C21H22N2O3 | ['[7*]=CC', '[1*]C(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@H]1C(=[7*])C=O', '[3*]OC'] | [['[1*]C(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@H]1C(=[7*])C=O', '[3*]OC', ['1', '3']], ['[7*]=CC', '[1*]C(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@H]1C(=[7*])C=O', ['7', '7']]] |
O=S(=O)(Nc1cc(Br)cc2cccnc12)c1cccc2ccccc12 | {
"ESOL (logS)": -7.4777542000000015,
"LogP": 4.9513000000000025,
"Molecular Weight": 413.2960000000001,
"QED": 0.517105023141224
} | C19H13BrN2O2S | ['[12*]S(=O)(=O)c1cccc2ccccc12', '[5*]N[5*]', '[16*]c1cc(Br)cc2cccnc12'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2ccccc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(Br)cc2cccnc12', ['5', '16']]] |
COc1ccc2c(c1)OCC(C(=O)N(CCO)Cc1ccccc1)C2 | {
"ESOL (logS)": -7.4951853999999996,
"LogP": 2.2674000000000003,
"Molecular Weight": 341.40700000000004,
"QED": 0.8756011894771762
} | C20H23NO4 | ['[3*]OC', '[15*]C1COc2cc([16*])ccc2C1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[15*]C1COc2cc([16*])ccc2C1', ['3', '16']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1COc2cc([16*])ccc2C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Nc1cccc2c(=O)cc(-c3ccccc3)sc12 | {
"ESOL (logS)": -4.098362200000001,
"LogP": 3.5107000000000017,
"Molecular Weight": 253.32600000000002,
"QED": 0.6742909766653228
} | C15H11NOS | ['[14*]c1cc(=O)c2cccc(N)c2s1', '[16*]c1ccccc1'] | [['[14*]c1cc(=O)c2cccc(N)c2s1', '[16*]c1ccccc1', ['14', '16']]] |
Cn1cnc(S(=O)(=O)NC2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 | {
"ESOL (logS)": -5.8747972000000015,
"LogP": 0.4616799999999992,
"Molecular Weight": 425.47400000000016,
"QED": 0.6329884741608853
} | C19H19N7O3S | ['[12*]S(=O)(=O)c1cn(C)cn1', '[5*]N[5*]', '[8*]CN1C(=O)C([15*])Cc2cc(C#N)ccc21', '[14*]c1cncn1C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[5*]N[5*]', '[8*]CN1C(=O)C([15*])Cc2cc(C#N)ccc21', ['5', '15']], ['[8*]CN1C(=O)C([15*])Cc2cc(C#N)ccc21', '[14*]c1cncn1C', ['8', '14']]] |
CCOCCCNC(=O)Cn1c2ccccc2c2cn[nH]c(=O)c21 | {
"ESOL (logS)": -7.4888844,
"LogP": 1.4205999999999994,
"Molecular Weight": 328.37200000000007,
"QED": 0.6420484144861163
} | C17H20N4O3 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c2ccccc2c2cn[nH]c(=O)c21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c2ccccc2c2cn[nH]c(=O)c21', ['8', '9']]] |
COC(=O)c1cc(-c2sc(C)nc2C)nc(N(C)C)n1 | {
"ESOL (logS)": -4.714466999999999,
"LogP": 2.06954,
"Molecular Weight": 292.36400000000003,
"QED": 0.8067126870526568
} | C13H16N4O2S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([14*])nc([14*])n1', '[14*]c1sc(C)nc1C', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N(C)C', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])nc([14*])n1', ['6', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[14*]c1sc(C)nc1C', ['14', '14']]] |
O=C1NCC(c2cccc(Br)c2)CN1 | {
"ESOL (logS)": -3.126378,
"LogP": 1.8455,
"Molecular Weight": 255.11499999999998,
"QED": 0.7894860158222409
} | C10H11BrN2O | ['[15*]C1CNC(=O)NC1', '[16*]c1cccc(Br)c1'] | [['[15*]C1CNC(=O)NC1', '[16*]c1cccc(Br)c1', ['15', '16']]] |
CCNC(=O)CN1CCN(C(=O)c2ccc[nH]2)CC1 | {
"ESOL (logS)": -4.051257800000001,
"LogP": -0.0913999999999986,
"Molecular Weight": 264.329,
"QED": 0.798293439634456
} | C13H20N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']]] |
CC(=O)C1=C(O)C(=O)N(c2ccccc2)C1C1CCCCC1 | {
"ESOL (logS)": -5.7835100000000015,
"LogP": 3.383200000000002,
"Molecular Weight": 299.3700000000001,
"QED": 0.9304831419103623
} | C18H21NO3 | ['[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', '[16*]c1ccccc1', '[15*]C1CCCCC1'] | [['[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', '[16*]c1ccccc1', ['10', '16']], ['[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', '[15*]C1CCCCC1', ['13', '15']]] |
CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@]1(C)Cc2ccc(O)cc2CN1 | {
"ESOL (logS)": -9.143824000000002,
"LogP": 3.942700000000002,
"Molecular Weight": 479.66500000000036,
"QED": 0.5043658575381407
} | C29H41N3O3 | ['[4*]C[C@@H]([4*])C(C)C', '[5*]N1CC[C@]([15*])(C)[C@@H](C)C1', '[16*]c1cccc(O)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@]1(C)Cc2ccc(O)cc2CN1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C(C)C', '[5*]N1CC[C@]([15*])(C)[C@@H](C)C1', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@]1(C)Cc2ccc(O)cc2CN1', ['6', '13']], ['[5*]N1CC[C@]([15*])(C)[C@@H](C)C1', '[16*]c1cccc(O)c1', ['15', '16']]] |
CCn1c(SCC(=O)N/N=C/C=C/c2ccco2)nc2ccccc21 | {
"ESOL (logS)": -8.996218000000002,
"LogP": 3.556700000000002,
"Molecular Weight": 354.4350000000001,
"QED": 0.39997511191644064
} | C18H18N4O2S | ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', '[11*]S[11*]', '[4*]CC(=O)N/N=C/C=[7*]', '[7*]=Cc1ccco1'] | [['[4*]CC(=O)N/N=C/C=[7*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC(=O)N/N=C/C=[7*]', '[7*]=Cc1ccco1', ['7', '7']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc21', ['11', '14']]] |
NC(=O)CSc1nc2ccccc2n1Cc1ccccc1F | {
"ESOL (logS)": -6.930005600000001,
"LogP": 2.801100000000001,
"Molecular Weight": 315.37300000000005,
"QED": 0.7365306553540403
} | C16H14FN3OS | ['[4*]CC(N)=O', '[11*]S[11*]', '[9*]n1c([14*])nc2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc21', ['11', '14']]] |
O=C(Cc1ccc2c(c1)CCC2)NC1CCCNC1=O | {
"ESOL (logS)": -4.185495599999999,
"LogP": 1.1125999999999998,
"Molecular Weight": 272.34799999999996,
"QED": 0.8658251424683925
} | C16H20N2O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCC2', '[5*]N[5*]', '[15*]C1CCCNC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCNC1=O', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCC2', ['8', '16']]] |
O=C(NCc1ccc(-n2cncn2)nc1)c1cccc(F)c1 | {
"ESOL (logS)": -5.337998600000001,
"LogP": 1.7314,
"Molecular Weight": 297.29300000000006,
"QED": 0.7957355970985404
} | C15H12FN5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[9*]n1cncn1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[9*]n1cncn1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
c1ccc2nc3c(nc2c1)c1ccccc1n3CCNCCN1CCOCC1 | {
"ESOL (logS)": -7.821436200000001,
"LogP": 2.6595000000000004,
"Molecular Weight": 375.4760000000002,
"QED": 0.5252830671941464
} | C22H25N5O | ['[9*]n1c2ccccc2c2nc3ccccc3nc21', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c2ccccc2c2nc3ccccc3nc21', ['8', '9']]] |
COCCNC(=O)Nc1c(C(C)(C)C)nn(-c2ccccc2C)c1N | {
"ESOL (logS)": -6.935613,
"LogP": 2.8283200000000006,
"Molecular Weight": 345.44700000000006,
"QED": 0.7263768134234572
} | C18H27N5O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1nc([14*])c([16*])c1N', '[8*]C(C)(C)C', '[16*]c1ccccc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])c([16*])c1N', ['5', '16']], ['[8*]C(C)(C)C', '[9*]n1nc([14*])c([16*])c1N', ['8', '14']], ['[9*]n1nc([14*])c([16*])c1N', '[... |
CC(=O)N1CCN(C(=O)c2nc(C)sc2Cc2ccccc2)CC1 | {
"ESOL (logS)": -5.403773,
"LogP": 2.3466200000000006,
"Molecular Weight": 343.4520000000001,
"QED": 0.8595222382846054
} | C18H21N3O2S | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1nc(C)sc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)sc1[14*]', ['6', '14']], ['[8*]C[8*]', '[14*]c1nc(C)sc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1c(CN(C)c2cc(Cl)cc(Cl)c2)n(C)n(C)c1=O | {
"ESOL (logS)": -5.6186538000000015,
"LogP": 2.9754200000000015,
"Molecular Weight": 314.21600000000007,
"QED": 0.8717350991818205
} | C14H17Cl2N3O | ['[14*]c1c(C)c(=O)n(C)n1C', '[4*]C[8*]', '[5*]N([5*])C', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1c(C)c(=O)n(C)n1C', ['8', '14']]] |
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ccon4)cc3)C2c2ccccc2OCCO)cc1 | {
"ESOL (logS)": -11.855257600000005,
"LogP": 4.504200000000004,
"Molecular Weight": 512.5180000000003,
"QED": 0.31439373730139175
} | C29H24N2O7 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc([16*])cc1', '[14*]c1ccon1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[6*]C(=O)C1=C(O)C(=O)... |
Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3)n2C)n(C)c1=O | {
"ESOL (logS)": -4.876293200000001,
"LogP": 0.7014999999999996,
"Molecular Weight": 359.4110000000001,
"QED": 0.6927184422463412
} | C16H17N5O3S | ['[14*]c1nc2c(c(=O)n(C)c(=O)n2C)n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[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*]', '[16*]c1ccccc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2c(c(=O)n(C)c(=O)n2C)n1C', ['11', '14']]] |
Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2c1CSC2 | {
"ESOL (logS)": -10.372117600000003,
"LogP": 4.228120000000003,
"Molecular Weight": 550.7100000000003,
"QED": 0.44308926929441317
} | C27H30N6O3S2 | ['[16*]c1c(C)cc(C#N)cc1C', '[3*]O[3*]', '[14*]c1nc([14*])c2c(n1)CSC2', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[3*]O[3*]', '[14*]c1nc([14*])c2c(n1)CSC2', ['3', '14']], ['[3*]O[3*]', '[16*]c1c(C)cc(C#N)cc1C', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c(n1)CSC2', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8... |
CCOC(=O)CCCSc1nc2ccccc2n1CC(=O)O | {
"ESOL (logS)": -8.907262200000002,
"LogP": 2.5563000000000002,
"Molecular Weight": 322.3860000000001,
"QED": 0.45684203431901094
} | C15H18N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[11*]S[11*]', '[9*]n1c([14*])nc2ccccc21', '[8*]CC(=O)O'] | [['[1*]C(=O)CCC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC(=O)O', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc21', ['11', '14']]] |
NC(=O)Cc1ccccc1NC(=O)C1CC2C=CC1C2 | {
"ESOL (logS)": -5.387071399999999,
"LogP": 1.8650999999999995,
"Molecular Weight": 270.332,
"QED": 0.8196911341306337
} | C16H18N2O2 | ['[8*]CC(N)=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC2C=CC1C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC2C=CC1C2', ['6', '15']], ['[8*]CC(N)=O', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccc(C(=O)Nc2cc(Cl)c(C)cc2C(=O)O)cc1 | {
"ESOL (logS)": -6.7251504,
"LogP": 3.607520000000001,
"Molecular Weight": 319.744,
"QED": 0.9023326766740488
} | C16H14ClNO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(C)c(Cl)cc1[16*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(C)c(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1cc(C)c(Cl)cc1[16*]', ['6', '16']]] |
COC(=O)c1ccc(=O)n(CC(=O)Nc2ccc(F)c(F)c2F)c1 | {
"ESOL (logS)": -5.5788604,
"LogP": 1.6908999999999994,
"Molecular Weight": 340.257,
"QED": 0.6787140651091979
} | C15H11F3N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1cc([16*])ccc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])ccc1=O', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']]] |
Cc1cc(-c2nnc(NC(=O)c3ccc4ccccc4c3)o2)n(C)n1 | {
"ESOL (logS)": -5.670708800000002,
"LogP": 3.184020000000001,
"Molecular Weight": 333.3510000000001,
"QED": 0.6221224401358711
} | C18H15N5O2 | ['[14*]c1cc(C)nn1C', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[14*]c1cc(C)nn1C', '[14*]c1nnc([14*])o1', ['14', '14']]] |
CCc1n[nH]c(NC(=O)c2csnn2)c1Br | {
"ESOL (logS)": -4.629565399999999,
"LogP": 1.8383999999999998,
"Molecular Weight": 302.157,
"QED": 0.9058595789324209
} | C8H8BrN5OS | ['[8*]CC', '[14*]c1n[nH]c([14*])c1Br', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])c1Br', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csnn1', ['6', '14']], ['[8*]CC', '[14*]c1n[nH]c([14*])c1Br', ['8', '14']]] |
CNC(=O)c1ccc(NCc2ccc(F)cc2)cc1 | {
"ESOL (logS)": -5.8997972,
"LogP": 2.7974000000000014,
"Molecular Weight": 258.296,
"QED": 0.8850214565054824
} | C15H15FN2O | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(=O)c1ccc(NC(=O)CSc2ccc(F)c(F)c2)cc1 | {
"ESOL (logS)": -7.724223600000001,
"LogP": 3.8982000000000028,
"Molecular Weight": 321.34799999999996,
"QED": 0.6709540854446503
} | C16H13F2NO2S | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccc(F)c(F)c1', ['11', '16']]] |
COCCOc1ccc(C#N)cc1NC(=O)C1CCC(F)(F)CC1 | {
"ESOL (logS)": -8.156707200000001,
"LogP": 3.347480000000002,
"Molecular Weight": 338.3540000000001,
"QED": 0.8076177341833211
} | C17H20F2N2O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC(F)(F)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC(F)(F)CC1', ['6', '15']]] |
CCN1C(=O)S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C1=O | {
"ESOL (logS)": -9.557461600000003,
"LogP": 4.8834000000000035,
"Molecular Weight": 418.8580000000001,
"QED": 0.3768669071245076
} | C19H15ClN2O5S | ['[8*]CC', '[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c(Cl)c1', ['3', '16']], ['[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccc([16*])c(Cl)c1', ['7', '7']], ['[8*]CC', '[7*]=C1SC(=O)N([10*])C1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']]] |
CN1c2ccccc2C(=O)N2CCc3c(n(C(=O)OC(C)(C)C)c4ccc(OCc5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc34)C21 | {
"ESOL (logS)": -10.275782000000007,
"LogP": 6.449600000000007,
"Molecular Weight": 635.5700000000003,
"QED": 0.2386147866409905
} | C37H42BN3O6 | ['[1*]C(=O)n1c2c(c3cc([16*])ccc31)CCN1C(=O)c3ccccc3N(C)C21', '[3*]O[3*]', '[4*]C(C)(C)C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1'] | [['[1*]C(=O)n1c2c(c3cc([16*])ccc31)CCN1C(=O)c3ccccc3N(C)C21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)n1c2c(c3cc([16*])ccc31)CCN1C(=O)c3ccccc3N(C)C21', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1', ['8', '16... |
Cc1cc(-n2nc(C(C)C)nc2-c2cc(C)[nH]c(=O)c2)ccn1 | {
"ESOL (logS)": -5.319551800000001,
"LogP": 2.7578400000000007,
"Molecular Weight": 309.37300000000005,
"QED": 0.8068159196469811
} | C17H19N5O | ['[16*]c1ccnc(C)c1', '[9*]n1nc([14*])nc1[14*]', '[8*]C(C)C', '[16*]c1cc(C)[nH]c(=O)c1'] | [['[8*]C(C)C', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[9*]n1nc([14*])nc1[14*]', '[16*]c1ccnc(C)c1', ['9', '16']], ['[9*]n1nc([14*])nc1[14*]', '[16*]c1cc(C)[nH]c(=O)c1', ['14', '16']]] |
C[C@H](NC(=O)N[C@@H](c1ccccc1)c1nccn1C)c1nccs1 | {
"ESOL (logS)": -7.101560000000001,
"LogP": 3.0264000000000015,
"Molecular Weight": 341.44000000000005,
"QED": 0.7491564336292227
} | C17H19N5OS | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1nccn1C', '[14*]c1nccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[14*]c1nccs1', ['8', '14']], ['[4*]C([8*])[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1',... |
COC(=O)c1cc(-c2cc(OC(C)C)c(OC(C)C)cc2N)n[nH]1 | {
"ESOL (logS)": -7.721542599999999,
"LogP": 3.0199,
"Molecular Weight": 333.38800000000003,
"QED": 0.6224934261704141
} | C17H23N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1cc([16*])c(N)cc1[16*]', '[3*]O[3*]', '[4*]C(C)C', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c(N)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[n... |
O=C(NCc1cccc(F)c1)NC1CCc2[nH]c(=O)ccc2C1 | {
"ESOL (logS)": -4.8636986,
"LogP": 1.8707,
"Molecular Weight": 315.34800000000007,
"QED": 0.8087781180971212
} | C17H18FN3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[15*]C1CCc2[nH]c(=O)ccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCc2[nH]c(=O)ccc2C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CNC1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(F)(F)F)[C@@H](O)[C@@H]2F)S1 | {
"ESOL (logS)": -1.8877519999999997,
"LogP": 0.0242999999999996,
"Molecular Weight": 304.265,
"QED": 0.5958925352647914
} | C9H12F4N2O3S | ['[13*][C@H]1O[C@@H]2SC(NC)=N[C@@H]2[C@@H](F)[C@@H]1O', '[8*][C@@H](O)C(F)(F)F'] | [['[8*][C@@H](O)C(F)(F)F', '[13*][C@H]1O[C@@H]2SC(NC)=N[C@@H]2[C@@H](F)[C@@H]1O', ['8', '13']]] |
COc1cc(C)ccc1OCC(O)CNc1ccccc1 | {
"ESOL (logS)": -8.204540399999999,
"LogP": 2.8554200000000005,
"Molecular Weight": 287.359,
"QED": 0.8219301327367344
} | C17H21NO3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
O=C(NCc1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccncc1 | {
"ESOL (logS)": -7.1274744,
"LogP": 1.844,
"Molecular Weight": 346.412,
"QED": 0.7428848288094482
} | C16H18N4O3S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc... |
Clc1ccccc1-c1nnc(-c2cccnc2)o1 | {
"ESOL (logS)": -4.8283760000000004,
"LogP": 3.4520000000000017,
"Molecular Weight": 257.68,
"QED": 0.7055128012009179
} | C13H8ClN3O | ['[16*]c1ccccc1Cl', '[14*]c1nnc([14*])o1', '[16*]c1cccnc1'] | [['[14*]c1nnc([14*])o1', '[16*]c1ccccc1Cl', ['14', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1cccnc1', ['14', '16']]] |
CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCc3ccccc3)[C@@H]1N2C | {
"ESOL (logS)": -12.233293400000004,
"LogP": 5.337300000000004,
"Molecular Weight": 435.61200000000025,
"QED": 0.540356335697848
} | C27H37N3O2 | ['[4*]CCCCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[5*]N1CC[C@@]2(C)c3cc([16*])ccc3N(C)[C@@H]12', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC[C@@]2(C)c3cc([16*])ccc3N(C)[C@@H]12', ['3', '16']], ['[4*]CCCCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CC[C@@]2(C)c3cc([16*])ccc3N(C)[C@@H]12', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', ... |
[H]N=c1n(CC)c2ccccc2n1Cc1ccccc1F | {
"ESOL (logS)": -5.437431700000001,
"LogP": 3.129570000000002,
"Molecular Weight": 269.323,
"QED": 0.757756778457085
} | C16H16FN3 | ['[9*]n1c(=N)n([9*])c2ccccc21', '[8*]CC', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[8*]CC', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
O=C(Cn1cnc2ccccc2c1=O)Nc1nnc(-c2ccccc2)o1 | {
"ESOL (logS)": -5.7391468,
"LogP": 2.0851999999999995,
"Molecular Weight": 347.33400000000006,
"QED": 0.6061971195027414
} | C18H13N5O3 | ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CCOc1ccccc1CC(c1nccs1)N1CCNCC1 | {
"ESOL (logS)": -7.572643600000001,
"LogP": 2.7308000000000003,
"Molecular Weight": 317.45800000000014,
"QED": 0.8887975101183154
} | C17H23N3OS | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C([8*])C[8*]', '[14*]c1nccs1', '[5*]N1CCNCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C[8*]', '[5*]N1CCNCC1', ['4', '5']], ['[4*]C([8*])C[8*]', '[14*]c1nccs1', ['8', '14']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(c1ccccc1Cl)N1CCc2ncccc2C1 | {
"ESOL (logS)": -3.9870620000000008,
"LogP": 2.9335000000000013,
"Molecular Weight": 272.735,
"QED": 0.7996700232670495
} | C15H13ClN2O | ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', '[5*]N1CCc2ncccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ncccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
C#CCNS(=O)(=O)c1ccc(OC)c(Br)c1 | {
"ESOL (logS)": -5.284419,
"LogP": 1.3692,
"Molecular Weight": 304.16499999999996,
"QED": 0.8548744061454214
} | C10H10BrNO3S | ['[4*]CC#C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(Br)c1', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(Br)c1', ['3', '16']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(Br)c1', ['5', '12']]] |
Brc1ccc2nc(/C=C/c3ccccc3)n3nnnc3c2c1 | {
"ESOL (logS)": -5.445011000000003,
"LogP": 3.605400000000003,
"Molecular Weight": 352.19500000000005,
"QED": 0.5531288930585923
} | C16H10BrN5 | ['[7*]=Cc1nc2ccc(Br)cc2c2nnnn12', '[7*]=Cc1ccccc1'] | [['[7*]=Cc1nc2ccc(Br)cc2c2nnnn12', '[7*]=Cc1ccccc1', ['7', '7']]] |
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | {
"ESOL (logS)": -16.767021800000002,
"LogP": 7.621600000000004,
"Molecular Weight": 664.0990000000003,
"QED": 0.23112828633334487
} | C13HF25O2 | ['O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F'] | [] |
COCC(=O)NCCNc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12 | {
"ESOL (logS)": -8.111369400000001,
"LogP": 0.7923999999999989,
"Molecular Weight": 426.47700000000015,
"QED": 0.4507671790330264
} | C21H26N6O4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', '[14*]c1ccc([16*])cn1', '[8*]C(C)(C)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', ['5', '14']], ['[8*]C(C)(C)O', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[14*]c1cc2ncn(C)c(=O)c2c([14... |
Fc1ccc(-c2nn3c(NC4CCCC4)nccc3c2-c2ccnc(NC3CCCC3)n2)cc1 | {
"ESOL (logS)": -10.114735400000004,
"LogP": 5.701400000000004,
"Molecular Weight": 457.55700000000024,
"QED": 0.3865328720110534
} | C26H28FN7 | ['[16*]c1ccc(F)cc1', '[14*]c1nn2c([14*])nccc2c1[16*]', '[5*]N[5*]', '[15*]C1CCCC1', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[5*]N[5*]', '[14*]c1nn2c([14*])nccc2c1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[14*]c1nn2c([14*])nccc2c1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1ccnc([14*])n1', '[14*]c1nn2c([14*])ncc... |
CC(=O)Nc1sccc1C(=O)O | {
"ESOL (logS)": -3.0232257999999996,
"LogP": 1.4047,
"Molecular Weight": 185.20399999999998,
"QED": 0.7314976272761261
} | C7H7NO3S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1sccc1[16*]', '[6*]C(=O)O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '14']], ['[6*]C(=O)O', '[14*]c1sccc1[16*]', ['6', '16']]] |
N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(N)=O | {
"ESOL (logS)": -3.2618447999999995,
"LogP": 0.39828,
"Molecular Weight": 249.18199999999996,
"QED": 0.23165213565387607
} | C10H7N3O5 | ['[7*]=C(C#N)C(N)=O', '[7*]=Cc1cc(O)c(O)c([N+](=O)[O-])c1'] | [['[7*]=C(C#N)C(N)=O', '[7*]=Cc1cc(O)c(O)c([N+](=O)[O-])c1', ['7', '7']]] |
O=C(NNc1ccc(C2CCCCC2)cc1)C(O)(c1ccccc1)c1cccs1 | {
"ESOL (logS)": -9.598866200000002,
"LogP": 5.175000000000005,
"Molecular Weight": 406.551,
"QED": 0.494718008098673
} | C24H26N2O2S | ['[8*]C([8*])(O)C(=O)NNc1ccc([16*])cc1', '[15*]C1CCCCC1', '[16*]c1ccccc1', '[14*]c1cccs1'] | [['[8*]C([8*])(O)C(=O)NNc1ccc([16*])cc1', '[14*]c1cccs1', ['8', '14']], ['[8*]C([8*])(O)C(=O)NNc1ccc([16*])cc1', '[16*]c1ccccc1', ['8', '16']], ['[15*]C1CCCCC1', '[8*]C([8*])(O)C(=O)NNc1ccc([16*])cc1', ['15', '16']]] |
CCC(CN1CCOCC1)NC(=O)Cc1coc2cc(C)ccc12 | {
"ESOL (logS)": -7.5804072,
"LogP": 2.51072,
"Molecular Weight": 330.42800000000005,
"QED": 0.8841273439728017
} | C19H26N2O3 | ['[4*]CC([4*])CC', '[5*]N1CCOCC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1coc2cc(C)ccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])CC', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1coc2cc(C)ccc12', ['8', '16']]] |
CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(N[C@@H](Cc1ccccc1)C(=O)OCC)N[C@@H](Cc1ccccc1)C(=O)OCC)N[C@@H](Cc1ccccc1)C(=O)OCC | {
"ESOL (logS)": -33.1283456,
"LogP": 5.446000000000011,
"Molecular Weight": 1111.1879999999999,
"QED": 0.01698271827077143
} | C55H72N10O11P2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)[C@H](C[8*])NP(=O)(CC[4*])N[C@@H](C[8*])C([1*])=O', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[9*]n1cnc2c(=O)[nH]c(N)nc21', '[1*]C(=O)[C@H](C[8*])NP(=O)(CC[4*])N[C@@H](C[8*])C([1*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC', '[16*]c1ccc... | [['[1*]C(=O)[C@H](C[8*])NP(=O)(CC[4*])N[C@@H](C[8*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](C[8*])NP(=O)(CC[4*])N[C@@H](C[8*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](C[8*])NP(=O)(CC[4*])N[C@@H](C[8*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](C[8*])NP(=O)(CC[4*])N[C@@H](C[8*])C... |
NCc1cnn(O)c1 | {
"ESOL (logS)": -0.6201769999999996,
"LogP": -0.4209000000000003,
"Molecular Weight": 113.11999999999998,
"QED": 0.48595493484008245
} | C4H7N3O | ['[8*]CN', '[16*]c1cnn(O)c1'] | [['[8*]CN', '[16*]c1cnn(O)c1', ['8', '16']]] |
CCn1c(NC(=O)c2cccs2)c2ccccc2nc1=O | {
"ESOL (logS)": -5.240027,
"LogP": 2.7302,
"Molecular Weight": 299.3550000000001,
"QED": 0.8084891642441185
} | C15H13N3O2S | ['[8*]CC', '[9*]n1c([14*])c2ccccc2nc1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c([14*])c2ccccc2nc1=O', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]CC', '[9*]n1c([14*])c2ccccc2nc1=O', ['8', '9']]] |
CCc1c(C(=O)Nc2cc(F)cc(F)c2)cnn1-c1ccccn1 | {
"ESOL (logS)": -6.6225224,
"LogP": 3.3602000000000007,
"Molecular Weight": 328.322,
"QED": 0.7987436467068251
} | C17H14F2N4O | ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(F)cc(F)c1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)cc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', ['8', '14']], ['[9*]n1ncc([16*])c1[14*]', '[14*]c1ccccn1', ['9', '14']]] |
CCn1ccnc1S(=O)(=O)Cc1cc(C)ccc1C | {
"ESOL (logS)": -5.832993600000001,
"LogP": 2.4937400000000007,
"Molecular Weight": 278.377,
"QED": 0.8630931621132049
} | C14H18N2O2S | ['[8*]CC', '[8*]CS(=O)(=O)c1nccn1[9*]', '[16*]c1cc(C)ccc1C'] | [['[8*]CC', '[8*]CS(=O)(=O)c1nccn1[9*]', ['8', '9']], ['[8*]CS(=O)(=O)c1nccn1[9*]', '[16*]c1cc(C)ccc1C', ['8', '16']]] |
CN(C)CC1COCCN1C(=O)C1(c2cccs2)CCCC1.O=CO | {
"ESOL (logS)": -5.9800048000000015,
"LogP": 2.0497000000000005,
"Molecular Weight": 368.4990000000002,
"QED": 0.823939404657266
} | C18H28N2O4S | ['[5*]N(C)C', '[4*]C[8*]', '[5*]N1CCOCC1[13*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCC1', '[14*]c1cccs1', 'O=CO'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['8', '13']], ['[14*]c1cccs1', '[15*]C1([15*])CCCC1', ['14', '15']]] |
CS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)ccc1C#N | {
"ESOL (logS)": -7.994698400000001,
"LogP": 2.3201599999999996,
"Molecular Weight": 448.54800000000023,
"QED": 0.6991457092302431
} | C24H24N4O3S | ['[16*]c1ccc(C#N)c(S(C)(=O)=O)c1', '[16*]c1ccc([16*])cc1', '[4*][C@H](C#N)C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@H]1N[C@@H]2CC[C@H]1C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C#N)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1N[C@@H]2CC[C@H]1C2', ['6', '13']], ['[4*][C@H](C#N)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc(C#N)c(S(C)(=O)=O)c1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
COc1ccccc1-c1nc(N2CCOCC2)c2ccccc2n1 | {
"ESOL (logS)": -5.702016,
"LogP": 3.1420000000000012,
"Molecular Weight": 321.37999999999994,
"QED": 0.7415086528361925
} | C19H19N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1nc([14*])c2ccccc2n1', '[5*]N1CCOCC1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COc1cc(N)c2c(C(=O)Nc3cccnc3)nccc2c1OC | {
"ESOL (logS)": -5.846253000000001,
"LogP": 2.4815000000000005,
"Molecular Weight": 324.34000000000015,
"QED": 0.7152967888452956
} | C17H16N4O3 | ['[3*]OC', '[14*]c1nccc2c([16*])c([16*])cc(N)c12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nccc2c([16*])c([16*])cc(N)c12', ['3', '16']], ['[3*]OC', '[14*]c1nccc2c([16*])c([16*])cc(N)c12', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nccc2c([16*])c([16*])cc(N)c12', ['6', '14']]] |
CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1 | {
"ESOL (logS)": -7.818155800000001,
"LogP": 2.2737,
"Molecular Weight": 403.5040000000002,
"QED": 0.8005487776787276
} | C20H25N3O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(C#N)N(C)C(=O)C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -6.402858400000001,
"LogP": 3.1889800000000017,
"Molecular Weight": 278.355,
"QED": 0.861756357768062
} | C18H18N2O | ['[4*]C(C)C#N', '[5*]N([5*])C', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc2sccc2c(=O)n1NC(=O)Cc1cccc2ccccc12 | {
"ESOL (logS)": -5.866797600000002,
"LogP": 3.232420000000002,
"Molecular Weight": 349.415,
"QED": 0.6175206297664039
} | C19H15N3O2S | ['[8*]CC(=O)Nn1c(C)nc2sccc2c1=O', '[16*]c1cccc2ccccc12'] | [['[8*]CC(=O)Nn1c(C)nc2sccc2c1=O', '[16*]c1cccc2ccccc12', ['8', '16']]] |
COCCOc1cc2ncnc(NC3=CC(=O)C(Br)=CC3=O)c2cc1OC | {
"ESOL (logS)": -8.624025200000002,
"LogP": 2.3900000000000006,
"Molecular Weight": 434.24600000000015,
"QED": 0.5241261672663945
} | C18H16BrN3O5 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]NC1=CC(=O)C(Br)=CC1=O', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]NC1=CC(=O)C(Br)=CC1=O', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']]] |
COc1cccc(NC(=O)C2CC(=O)Nc3ccccc32)c1 | {
"ESOL (logS)": -5.3058322,
"LogP": 2.7597000000000005,
"Molecular Weight": 296.326,
"QED": 0.9148635204825537
} | C17H16N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C1CC(=O)Nc2ccccc21'] | [['[1*]C(=O)C1CC(=O)Nc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | {
"ESOL (logS)": -45.44616500000008,
"LogP": -10.508839999999886,
"Molecular Weight": 2020.4410000000018,
"QED": 0.01527262303568188
} | C86H154N40O17 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]... | [['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCC[4*]', '[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*])CCC[4*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[... |
O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)NCCN4CCCCC4)s3)n[nH]c1-2)NN1CCOCC1 | {
"ESOL (logS)": -9.4842934,
"LogP": 2.934000000000001,
"Molecular Weight": 549.6570000000002,
"QED": 0.2787554994955609
} | C27H31N7O4S | ['[1*]C(=O)NN1CCOCC1', '[5*]N[5*]', '[14*]c1n[nH]c2c1C(=O)c1c([16*])cccc1-2', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)NN1CCOCC1', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2c1C(=O)c1c([16*])cccc1-2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[14*]c1n[nH]c2... |
CN(Cc1ccccc1C(F)(F)F)CC(O)c1ccccc1 | {
"ESOL (logS)": -7.698456200000001,
"LogP": 3.8708000000000027,
"Molecular Weight": 309.33099999999996,
"QED": 0.9060643261531176
} | C17H18F3NO | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[4*]CC([8*])O', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Cn1cccn1)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1 | {
"ESOL (logS)": -8.31065,
"LogP": 2.3135000000000003,
"Molecular Weight": 391.475,
"QED": 0.5748630315315127
} | C22H25N5O2 | ['[1*]C(=O)C[8*]', '[9*]n1cccn1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*][C@@H]1CC[C@H]([13*])N1', '[8*]C([8*])O', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[13*][C@@H]1CC[C@H]([13*])N1', ['8', '13']], ['[8*]C([8*])O', '[13*][C@@H]1CC[C@H]([13*])N1', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ... |
O=C(CNc1ccn(-c2ncccc2Cl)n1)NC1CC1 | {
"ESOL (logS)": -5.9018564,
"LogP": 1.6112,
"Molecular Weight": 291.7420000000001,
"QED": 0.8778178194094293
} | C13H14ClN5O | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', ['9', '14']]] |
Cc1ccc(NC(=O)C(C)n2c(=O)oc3ccccc32)cc1C | {
"ESOL (logS)": -5.803143800000001,
"LogP": 3.4110400000000016,
"Molecular Weight": 310.35300000000007,
"QED": 0.8059925650299039
} | C18H18N2O3 | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[9*]n1c(=O)oc2ccccc21'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[9*]n1c(=O)oc2ccccc21', ['8', '9']]] |
CC(C)[C@H](NC(=O)C[C@@H](NCc1ccccc1)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O | {
"ESOL (logS)": -14.831679800000002,
"LogP": 2.726800000000001,
"Molecular Weight": 597.7090000000004,
"QED": 0.2583940277999329
} | C32H43N3O8 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C[C@@H]([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[13*]C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1[15*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](C)C(=O)O'] | [['[1*]C(=O)C[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1[15*]', ['3', '15']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[C@@H]([4*])[8*]', '[5... |
CC(=O)c1ccccc1C(=O)Nc1ccc(O[C@H]2CCCC[C@@H]2O)cc1 | {
"ESOL (logS)": -7.744185600000002,
"LogP": 3.823800000000002,
"Molecular Weight": 353.4180000000001,
"QED": 0.8013468269219282
} | C21H23NO4 | ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[15*][C@H]1CCCC[C@@H]1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CCCC[C@@H]1O', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1 | {
"ESOL (logS)": -7.563404200000001,
"LogP": 2.0098,
"Molecular Weight": 410.52100000000024,
"QED": 0.7816638422927539
} | C17H22N4O4S2 | ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CCn1nc(C(=O)NCC(=O)NC(C)C)c(=O)c2cc(F)ccc21 | {
"ESOL (logS)": -5.6612132,
"LogP": 0.8099000000000001,
"Molecular Weight": 334.351,
"QED": 0.8461206519373005
} | C16H19FN4O3 | ['[8*]CC', '[9*]n1nc([14*])c(=O)c2cc(F)ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(=O)c2cc(F)ccc21', ['6', '14']], ['[8*]CC', '[9*]n1nc([14*])c(=O)c2cc(F)ccc21', ['8', '9']]] |
CN(C(=O)c1ccc2c(c1)CCC2)C1CCC(=O)CC1 | {
"ESOL (logS)": -4.608602,
"LogP": 2.7590000000000012,
"Molecular Weight": 271.35999999999996,
"QED": 0.8291326795900228
} | C17H21NO2 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC2', '[15*]C1CCC(=O)CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CCC(=O)CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC2', ['6', '16']]] |
Cc1cc(C)n(CC(C)CNC(=O)Cc2c[nH]c3c(C)cccc23)n1 | {
"ESOL (logS)": -8.117756800000002,
"LogP": 3.2846600000000015,
"Molecular Weight": 338.4550000000001,
"QED": 0.7243378233630975
} | C20H26N4O | ['[9*]n1nc(C)cc1C', '[4*]CC(C)C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c[nH]c2c(C)cccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2c(C)cccc12', ['8', '16']]] |
CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)c1ccc2ccccc2n1 | {
"ESOL (logS)": -10.6033644,
"LogP": 1.9792999999999992,
"Molecular Weight": 426.5170000000001,
"QED": 0.5023547239840569
} | C23H30N4O4 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C(=O)C([4*])CC', '[5*]N[5*]', '[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C(=O)C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(=O)C([4*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]... |
CC(C)(C)C(=O)NCc1ccccc1Cn1cccn1 | {
"ESOL (logS)": -5.8524878000000005,
"LogP": 2.593700000000001,
"Molecular Weight": 271.36400000000003,
"QED": 0.9287811630712655
} | C16H21N3O | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCC(=O)N1CCCN(C(=O)c2scnc2C2CC2)CC1 | {
"ESOL (logS)": -5.0281478,
"LogP": 2.105,
"Molecular Weight": 307.41900000000015,
"QED": 0.8591462116780654
} | C15H21N3O2S | ['[1*]C(=O)CC', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C(=O)CC', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CC(C)(Oc1cccc(Cl)c1)C(=O)NCc1ccon1 | {
"ESOL (logS)": -6.8025096000000005,
"LogP": 2.8018,
"Molecular Weight": 294.738,
"QED": 0.9207524134847854
} | C14H15ClN2O3 | ['[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', '[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccon1'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccon1', ['8', '14']]] |
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc(N)nc2)[C@H](C)[C@H]2OC(=O)O[C@]12C | {
"ESOL (logS)": -16.323825,
"LogP": 5.379400000000005,
"Molecular Weight": 882.0649999999997,
"QED": 0.11857048117370542
} | C46H67N5O12 | ['[8*]CC', '[3*]O/N=C1\\[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O[C@H]([13*])[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1ccccn1', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[3*]OC', '[4*]CC=[7*]', '[7*]=Cc1ccc(N)nc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[3*]O/N=C1\\[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O[C@H]([13*])[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C', ['3', '4']], ['[3*]O/N=C1\\[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O[C@H]([13*])[C@@]2(C)OC(=O)O[C@@H]2[... |
CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](NC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | {
"ESOL (logS)": -12.653588600000003,
"LogP": 3.4034000000000026,
"Molecular Weight": 848.943,
"QED": 0.13838722555053418
} | C45H56N2O14 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)C([C@H]([15*])[C@]3(O)C[C@H]([15*])C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C[C@@H]2O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(=O)[C@@H](O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[16*]c1ccccc1', '[3*]O[3*]... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H](O)[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']... |
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(Nc2ccc3cn[nH]c3c2)CC1 | {
"ESOL (logS)": -12.076132400000002,
"LogP": 3.5408000000000017,
"Molecular Weight": 526.6820000000001,
"QED": 0.21281875780758525
} | C28H42N6O4 | ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H](C[8*])CN(O)C=O', '[15*]C1CCCC1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[16*]c1ccc2cn[nH]c2c1'] | [['[1*]C(=O)[C@H](C[8*])CN(O)C=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2cn[nH]c2c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)[C@H](C[8*])CN... |
CC(=O)Nc1c(O)[nH]c2ccc(Br)cc12 | {
"ESOL (logS)": -3.5528796,
"LogP": 2.5943999999999994,
"Molecular Weight": 269.098,
"QED": 0.744542990732586
} | C10H9BrN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1c(O)[nH]c2ccc(Br)cc12'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(O)[nH]c2ccc(Br)cc12', ['5', '16']]] |
N#Cc1c(N2CCOCC2)c2ccc(N3CCOCC3)cc2n2c1nc1ccccc12 | {
"ESOL (logS)": -5.428497600000002,
"LogP": 3.1855800000000016,
"Molecular Weight": 413.48100000000017,
"QED": 0.5029201496421493
} | C24H23N5O2 | ['[16*]c1ccc2c([16*])c(C#N)c3nc4ccccc4n3c2c1', '[5*]N1CCOCC1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[16*]c1ccc2c([16*])c(C#N)c3nc4ccccc4n3c2c1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc2c([16*])c(C#N)c3nc4ccccc4n3c2c1', ['5', '16']]] |
Cc1nnc(N2CC3COCC3(C(=O)NC(C)C)C2)s1 | {
"ESOL (logS)": -3.9547248,
"LogP": 0.82392,
"Molecular Weight": 296.396,
"QED": 0.8944209153675254
} | C13H20N4O2S | ['[14*]c1nnc(C)s1', '[5*]N1CC2COCC2([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC2COCC2([15*])C1', '[14*]c1nnc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CC2COCC2([15*])C1', ['6', '15']]] |
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