smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
N#Cc1cccc(-c2ccc(N(C(=O)Nc3cc(Cl)cc(Cl)c3)C3CCN(C4CCCC4)CC3)cc2)c1 | {
"ESOL (logS)": -11.609594000000005,
"LogP": 7.977580000000007,
"Molecular Weight": 533.5030000000005,
"QED": 0.3618327781250922
} | C30H30Cl2N4O | ['[16*]c1cccc(C#N)c1', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', '[5*]N1CCC([15*])CC1', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N1CCC([15*])CC1', '[15*]C1CCCC1', ['5', '15']], ['[... |
CC1(C(=O)Nc2cccc(Cl)c2)Oc2ccccc2NC1=O | {
"ESOL (logS)": -4.886841800000001,
"LogP": 3.0683000000000007,
"Molecular Weight": 316.744,
"QED": 0.8367095616832617
} | C16H13ClN2O3 | ['[13*]C1(C)Oc2ccccc2NC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1(C)Oc2ccccc2NC1=O', ['6', '13']]] |
Cc1ccc2c(c1)nc(C)n2[C@H]1CC[C@H](NC2Cc3ccc(Cl)cc3C2)CC1 | {
"ESOL (logS)": -7.733325600000004,
"LogP": 5.547240000000005,
"Molecular Weight": 393.96200000000016,
"QED": 0.6319698074418442
} | C24H28ClN3 | ['[9*]n1c(C)nc2cc(C)ccc21', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N[5*]', '[15*]C1Cc2ccc(Cl)cc2C1'] | [['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1Cc2ccc(Cl)cc2C1', ['5', '15']], ['[9*]n1c(C)nc2cc(C)ccc21', '[15*][C@H]1CC[C@H]([15*])CC1', ['9', '15']]] |
Cn1cc(CN2CCC(F)(F)C3(CCN(c4ncccn4)C3)C2)cn1 | {
"ESOL (logS)": -5.0512002,
"LogP": 1.9478,
"Molecular Weight": 348.40100000000007,
"QED": 0.8485737819295954
} | C17H22F2N6 | ['[16*]c1cnn(C)c1', '[4*]C[8*]', '[5*]N1CCC(F)(F)C2(CCN([5*])C2)C1', '[14*]c1ncccn1'] | [['[4*]C[8*]', '[5*]N1CCC(F)(F)C2(CCN([5*])C2)C1', ['4', '5']], ['[5*]N1CCC(F)(F)C2(CCN([5*])C2)C1', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CCCCN(C(=O)CNC(=O)NC)C(C)c1ccccc1 | {
"ESOL (logS)": -8.014987999999999,
"LogP": 2.3053,
"Molecular Weight": 291.395,
"QED": 0.8095273994683612
} | C16H25N3O2 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16'... |
COCCNC(=O)CCc1ccc(-c2ccccc2)o1 | {
"ESOL (logS)": -8.1149924,
"LogP": 2.641800000000001,
"Molecular Weight": 273.332,
"QED": 0.7889732735650169
} | C16H19NO3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1ccc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CCNC(=O)N(C)c1nncnc1C(=O)NC | {
"ESOL (logS)": -2.6952032,
"LogP": -0.6030999999999995,
"Molecular Weight": 238.251,
"QED": 0.7317950314936787
} | C9H14N6O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[14*]c1ncnnc1[14*]', '[1*]C([6*])=O', '[5*]NC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnnc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncnnc1[14*]', ['6', '14']]] |
CN1CCN(C2=Nc3cccnc3Nc3ccc(Cl)cc32)CC1 | {
"ESOL (logS)": -3.4406288000000016,
"LogP": 3.117700000000001,
"Molecular Weight": 327.81900000000013,
"QED": 0.8071499493072362
} | C17H18ClN5 | ['CN1CCN(C2=Nc3cccnc3Nc3ccc(Cl)cc32)CC1'] | [] |
CCCCCCS[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 | {
"ESOL (logS)": -9.804385400000005,
"LogP": 5.507900000000006,
"Molecular Weight": 384.58200000000016,
"QED": 0.445830780762807
} | C21H36O4S | ['[4*]CCCCCC', '[11*]S[11*]', '[13*][C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3'] | [['[4*]CCCCCC', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[13*][C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', ['11', '13']]] |
COc1cccc(/C=C2\Oc3cc(OC)ccc3C2=O)c1 | {
"ESOL (logS)": -5.637829000000001,
"LogP": 3.320000000000002,
"Molecular Weight": 282.29499999999996,
"QED": 0.8100541282672754
} | C17H14O4 | ['[3*]OC', '[7*]=Cc1cccc([16*])c1', '[7*]=C1Oc2cc([16*])ccc2C1=O', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=C1Oc2cc([16*])ccc2C1=O', ['3', '16']], ['[7*]=Cc1cccc([16*])c1', '[7*]=C1Oc2cc([16*])ccc2C1=O', ['7', '7']]] |
Cc1ccc(-c2cnnc(NCc3n[nH]c4c3CCCCC4)n2)o1 | {
"ESOL (logS)": -6.201001200000002,
"LogP": 3.0441200000000013,
"Molecular Weight": 324.38800000000015,
"QED": 0.7166102556920262
} | C17H20N6O | ['[14*]c1ccc(C)o1', '[14*]c1cnnc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]c2c1CCCCC2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnnc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1n[nH]c2c1CCCCC2', ['8', '14']], ['[14*]c1ccc(C)o1', '[14*]c1cnnc([14*])n1', ['14', '14']]] |
CCc1n[nH]c(C2CN(C3CCOC3=O)CCO2)n1 | {
"ESOL (logS)": -3.2842831999999995,
"LogP": 0.055900000000000505,
"Molecular Weight": 266.30099999999993,
"QED": 0.7789907329093434
} | C12H18N4O3 | ['[8*]CC', '[14*]c1n[nH]c([14*])n1', '[5*]N1CCOC([13*])C1', '[15*]C1CCOC1=O'] | [['[5*]N1CCOC([13*])C1', '[15*]C1CCOC1=O', ['5', '15']], ['[8*]CC', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[14*]c1n[nH]c([14*])n1', ['13', '14']]] |
O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cc(Cl)ccc1Cl | {
"ESOL (logS)": -6.429014400000001,
"LogP": 3.765500000000001,
"Molecular Weight": 364.63700000000006,
"QED": 0.9015462507078901
} | C13H8Cl3NO3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1Cl', ['6', '16']]] |
CN1Cc2ccccc2C12CCCc1sccc12.O=C(O)C(=O)O | {
"ESOL (logS)": -3.430874,
"LogP": 2.9290000000000003,
"Molecular Weight": 345.42,
"QED": 0.7179811552262858
} | C18H19NO4S | ['CN1Cc2ccccc2C12CCCc1sccc12', 'O=C(O)C(=O)O'] | [] |
CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCc2ncncc2C1 | {
"ESOL (logS)": -5.6627276,
"LogP": 2.872300000000001,
"Molecular Weight": 331.80300000000005,
"QED": 0.867477096215011
} | C17H18ClN3O2 | ['[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCc2ncncc2C1'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N1CCc2ncncc2C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']]] |
Cc1ccc(C)c(NC(=O)CN2CCN(CC(F)F)CC2)c1 | {
"ESOL (logS)": -6.5450544000000015,
"LogP": 2.1246400000000003,
"Molecular Weight": 311.37600000000003,
"QED": 0.9046705599151844
} | C16H23F2N3O | ['[16*]c1cc(C)ccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]CC(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(F)F', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']]] |
Cl.Cl.O=C(NCc1cncc2c1CCN(CC1CCOC1)C2)c1ccno1 | {
"ESOL (logS)": -7.062804200000002,
"LogP": 2.2378,
"Molecular Weight": 415.32100000000025,
"QED": 0.8070882988076298
} | C18H24Cl2N4O3 | ['Cl', 'Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCc2c([16*])cncc2C1', '[4*]C[8*]', '[15*]C1CCOC1', '[14*]c1ccno1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCc2c([16*])cncc2C1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccno1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[4*]C[8*]', '[5*]N1CCc2c([16*])cncc2C1', ['8', '16']]] |
Cc1nc(C(N)c2ccc(O)c(F)c2)sc1C | {
"ESOL (logS)": -4.159573,
"LogP": 2.6527400000000005,
"Molecular Weight": 252.31399999999996,
"QED": 0.8634668362806113
} | C12H13FN2OS | ['[14*]c1nc(C)c(C)s1', '[8*]C([8*])N', '[16*]c1ccc(O)c(F)c1'] | [['[8*]C([8*])N', '[14*]c1nc(C)c(C)s1', ['8', '14']], ['[8*]C([8*])N', '[16*]c1ccc(O)c(F)c1', ['8', '16']]] |
C=CCN(CC=C)C(=O)c1cc(C(C)C)nc2onc(C)c12 | {
"ESOL (logS)": -8.057475400000001,
"LogP": 3.4688200000000027,
"Molecular Weight": 299.374,
"QED": 0.7663072993638248
} | C17H21N3O2 | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]CC=C', '[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)noc2n1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)noc2n1', ['6', '16']], ['[8*]C(C)C', '[14*]c1cc([16*])c2c(C)noc2n1', ['8', '14']]] |
COc1cccc(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)c1 | {
"ESOL (logS)": -5.708081200000002,
"LogP": 3.4009000000000027,
"Molecular Weight": 317.341,
"QED": 0.6826661359149095
} | C17H19NO5 | ['[3*]OC', '[16*]c1cccc(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)c1'] | [['[3*]OC', '[16*]c1cccc(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)c1', ['3', '16']]] |
CC(=O)N(C)Cc1cccc(NS(=O)(=O)c2cccc(C#N)c2)c1 | {
"ESOL (logS)": -6.811679000000001,
"LogP": 2.3373800000000005,
"Molecular Weight": 343.4080000000001,
"QED": 0.9019927808255224
} | C17H17N3O3S | ['[1*]C(C)=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C#N)c1'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C#N)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(O)c1c(O)c(=O)ccn1CCN1CCCCC1 | {
"ESOL (logS)": -4.677967199999999,
"LogP": 1.0931,
"Molecular Weight": 266.34099999999995,
"QED": 0.8560253267010652
} | C14H22N2O3 | ['[8*]C(C)O', '[9*]n1ccc(=O)c(O)c1[14*]', '[4*]CC[8*]', '[5*]N1CCCCC1'] | [['[4*]CC[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1ccc(=O)c(O)c1[14*]', ['8', '9']], ['[8*]C(C)O', '[9*]n1ccc(=O)c(O)c1[14*]', ['8', '14']]] |
COc1ccc(CCC(=O)NCc2ccoc2)cc1 | {
"ESOL (logS)": -7.222127,
"LogP": 2.5372000000000003,
"Molecular Weight": 259.305,
"QED": 0.8669328959988163
} | C15H17NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(F)cc1 | {
"ESOL (logS)": -5.628788800000001,
"LogP": 2.5840000000000005,
"Molecular Weight": 355.6240000000001,
"QED": 0.8475073141838545
} | C13H14Cl3FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N1CCOCC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
CCc1ncc2c(n1)CN(Cc1cc(C)on1)CC2 | {
"ESOL (logS)": -4.5246585999999995,
"LogP": 1.89372,
"Molecular Weight": 258.325,
"QED": 0.8412000020842247
} | C14H18N4O | ['[8*]CC', '[5*]N1CCc2cnc([14*])nc2C1', '[4*]C[8*]', '[14*]c1cc(C)on1'] | [['[4*]C[8*]', '[5*]N1CCc2cnc([14*])nc2C1', ['4', '5']], ['[8*]CC', '[5*]N1CCc2cnc([14*])nc2C1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
O=[N+]([O-])CC(c1ccc(Cl)cc1Cl)c1c(O)n[nH]c1-c1ccccc1O | {
"ESOL (logS)": -8.104205800000003,
"LogP": 4.203300000000002,
"Molecular Weight": 394.21400000000006,
"QED": 0.44350585036894535
} | C17H13Cl2N3O4 | ['[8*]C([8*])C[N+](=O)[O-]', '[16*]c1ccc(Cl)cc1Cl', '[14*]c1[nH]nc(O)c1[16*]', '[16*]c1ccccc1O'] | [['[8*]C([8*])C[N+](=O)[O-]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']], ['[8*]C([8*])C[N+](=O)[O-]', '[14*]c1[nH]nc(O)c1[16*]', ['8', '16']], ['[14*]c1[nH]nc(O)c1[16*]', '[16*]c1ccccc1O', ['14', '16']]] |
CCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(=O)CC | {
"ESOL (logS)": -5.7576317999999995,
"LogP": 0.4184000000000008,
"Molecular Weight": 270.32899999999995,
"QED": 0.6489180459792666
} | C13H22N2O4 | ['[4*]CCC', '[3*]O[3*]', '[15*][C@H]1[C@H]([15*])C=C(C(=O)O)C[C@@H]1N', '[5*]N[5*]', '[1*]C(=O)CC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1[C@H]([15*])C=C(C(=O)O)C[C@@H]1N', ['3', '15']], ['[5*]N[5*]', '[15*][C@H]1[C@H]([15*])C=C(C(=O)O)C[C@@H]1N', ['5', '15']]] |
Cc1c(C(=O)NCc2ccccc2OC2CCCCC2)nc2cc(Cl)ccn12 | {
"ESOL (logS)": -8.787717800000003,
"LogP": 4.937620000000004,
"Molecular Weight": 397.9060000000001,
"QED": 0.663103332549384
} | C22H24ClN3O2 | ['[14*]c1nc2cc(Cl)ccn2c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2cc(Cl)ccn2c1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccccc1C1CCN(C(=O)c2cc(C)c(C)[nH]c2=O)CC1 | {
"ESOL (logS)": -5.8093108,
"LogP": 3.0201400000000014,
"Molecular Weight": 340.42300000000006,
"QED": 0.9340897936917324
} | C20H24N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1cc(C)c(C)[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)c(C)[nH]c1=O', ['6', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1[16*]', ['15', '16']]] |
Cc1ccc(C(=O)CNc2c(C)cccc2C)cc1 | {
"ESOL (logS)": -6.633934800000001,
"LogP": 3.9066600000000022,
"Molecular Weight": 253.34500000000003,
"QED": 0.8370339559382427
} | C17H19NO | ['[16*]c1ccc(C)cc1', '[4*]CC([6*])=O', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)cc1 | {
"ESOL (logS)": -8.6073628,
"LogP": 3.0714000000000015,
"Molecular Weight": 330.38400000000007,
"QED": 0.8173779142571506
} | C18H22N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[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']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[... |
CC(C(=O)O)N1CCC(Nc2nc(-c3ccc(C(=N)N)cc3)cs2)CC1 | {
"ESOL (logS)": -7.4750375,
"LogP": 2.4435700000000002,
"Molecular Weight": 373.48200000000014,
"QED": 0.45657699962681236
} | C18H23N5O2S | ['[4*]C(C)C(=O)O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(C(=N)N)cc1'] | [['[4*]C(C)C(=O)O', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C(=N)N)cc1', ['14', '16']]] |
Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1C | {
"ESOL (logS)": -6.983408400000002,
"LogP": 3.4560400000000016,
"Molecular Weight": 387.43600000000015,
"QED": 0.8159370557981315
} | C19H18FN3O3S | ['[7*]=Cc1cc(C)n(C)c1C', '[7*]=C1SC(=O)N([10*])C1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[7*]=Cc1cc(C)n(C)c1C', '[7*]=C1SC(=O)N([10*])C1=O', ['7', '7']], ['[1*]C(=O)C[8*]', '[7*]=C1SC(=O)N([10*])C1=O', ['8', '10']]] |
CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(C(=O)c2ccco2)CC1)[C@@H](C)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -14.655333400000007,
"LogP": 5.636500000000005,
"Molecular Weight": 599.7320000000004,
"QED": 0.19216398147570787
} | C34H41N5O5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[C@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[6*]C([6*])=O', '[14*]c1ccco1', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)[C@H]([4*])[C@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[1*]C(=O)[C@H]([4*])... |
CCc1nncn1CCNC(=O)NC(C)c1cccc(Cl)c1 | {
"ESOL (logS)": -7.4884433999999995,
"LogP": 2.5543000000000005,
"Molecular Weight": 321.812,
"QED": 0.8585478270811481
} | C15H20ClN5O | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '14']], ['[4*]C([8*])C', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CNC(=O)c1cccc(OC(=O)CCC(=O)c2ccc(F)c(F)c2)c1 | {
"ESOL (logS)": -7.9258924,
"LogP": 2.892900000000002,
"Molecular Weight": 347.31699999999995,
"QED": 0.4954149532266023
} | C18H15F2NO4 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)CCC([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
O=C(CCCCN1CCN(c2ccccc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21 | {
"ESOL (logS)": -11.273406600000005,
"LogP": 5.748500000000006,
"Molecular Weight": 477.7180000000003,
"QED": 0.5153240212694027
} | C29H39N3OS | ['[1*]C(=O)CCCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[5*]N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21'] | [['[1*]C(=O)CCCC[4*]', '[5*]N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
COc1ccc(C(=O)CNC(=O)Cc2cccc(F)c2F)cc1 | {
"ESOL (logS)": -7.5801534,
"LogP": 2.5150000000000006,
"Molecular Weight": 319.307,
"QED": 0.8325214227459896
} | C17H15F2NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
O=c1[nH]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[nH]1 | {
"ESOL (logS)": -5.1268702,
"LogP": 2.3103999999999996,
"Molecular Weight": 323.761,
"QED": 0.6899185343615826
} | C13H10ClN3O3S | ['[12*]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
Cc1cccc(Nc2cc(NCc3ccco3)c(S(=O)(=O)O)cc2S(N)(=O)=O)c1 | {
"ESOL (logS)": -8.7943204,
"LogP": 2.83782,
"Molecular Weight": 437.49900000000014,
"QED": 0.4118289081896867
} | C18H19N3O6S2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[16*]c1cc([16*])c(S(=O)(=O)O)cc1S(N)(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(S(=O)(=O)O)cc1S(N)(=O)=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(S(=O)(=O)O)cc1S(N)(=O)=O', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1ccc(CN2CCN(C(c3ccc(Cl)cc3)C(O)c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -10.512187600000003,
"LogP": 4.941100000000004,
"Molecular Weight": 436.9830000000002,
"QED": 0.5686135622934825
} | C26H29ClN2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C([8*])C([8*])O', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])C([8*])O', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*]C([8*])C([8*])O', '[16*]c1ccccc1', ['8', '16'... |
Cc1cccc(/C=C2/N=C(SC3CCCC3)NC(=O)C2(C)C)c1 | {
"ESOL (logS)": -5.942525800000002,
"LogP": 4.5237200000000035,
"Molecular Weight": 328.4810000000001,
"QED": 0.8667363272392639
} | C19H24N2OS | ['[7*]=Cc1cccc(C)c1', '[7*]=C1N=C(S[11*])NC(=O)C1(C)C', '[15*]C1CCCC1'] | [['[7*]=Cc1cccc(C)c1', '[7*]=C1N=C(S[11*])NC(=O)C1(C)C', ['7', '7']], ['[7*]=C1N=C(S[11*])NC(=O)C1(C)C', '[15*]C1CCCC1', ['11', '15']]] |
CN1C(=O)C(NC(=O)Nc2ccncc2)N=C(c2ccccc2)c2ccccc21 | {
"ESOL (logS)": -5.970863400000001,
"LogP": 3.0432000000000006,
"Molecular Weight": 385.4270000000001,
"QED": 0.7265179823281747
} | C22H19N5O2 | ['[13*]C1N=C(c2ccccc2)c2ccccc2N(C)C1=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[5*]N[5*]', '[13*]C1N=C(c2ccccc2)c2ccccc2N(C)C1=O', ['5', '13']]] |
COc1cc2nc(Sc3cnc(N)s3)n(-c3ccccc3)c(=O)c2cc1OC | {
"ESOL (logS)": -7.700939200000001,
"LogP": 3.5928000000000013,
"Molecular Weight": 412.49600000000015,
"QED": 0.5008140296830637
} | C19H16N4O3S2 | ['[3*]OC', '[9*]n1c([14*])nc2cc([16*])c([16*])cc2c1=O', '[11*]S[11*]', '[14*]c1cnc(N)s1', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[9*]n1c([14*])nc2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[3*]OC', '[9*]n1c([14*])nc2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[9*]n1c([14*])nc2cc([16*])c([16*])cc2c1=O', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2cc([16*])c([16*])cc2c1=O', ['11', '14']], ['[11*]S[11*]', '[14*]c1cn... |
CSc1ccc(NC(=O)CNC(=O)c2ccccc2I)cc1 | {
"ESOL (logS)": -7.983337800000001,
"LogP": 3.3816000000000015,
"Molecular Weight": 426.279,
"QED": 0.5696150597789574
} | C16H15IN2O2S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1I'] | [['[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']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1I', ['6', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
O=C(Nc1cccnc1)c1ccccc1C(F)(F)F | {
"ESOL (logS)": -4.884777400000001,
"LogP": 3.3527000000000013,
"Molecular Weight": 266.222,
"QED": 0.9052064149035117
} | C13H9F3N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCC(CC)([C@@H](O)c1cc(F)ccc1F)[NH+]1CCCC1 | {
"ESOL (logS)": -6.513585000000001,
"LogP": 2.2357000000000005,
"Molecular Weight": 284.37000000000006,
"QED": 0.8513701809642238
} | C16H24F2NO+ | ['[4*]C(CC)(CC)[C@H]([8*])O', '[16*]c1cc(F)ccc1F', '[5*][NH+]1CCCC1'] | [['[4*]C(CC)(CC)[C@H]([8*])O', '[5*][NH+]1CCCC1', ['4', '5']], ['[4*]C(CC)(CC)[C@H]([8*])O', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
COC[C@@H](C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(C)=O)C2.O=C(O)C(F)(F)F | {
"ESOL (logS)": -10.401283400000004,
"LogP": 3.7873000000000028,
"Molecular Weight": 589.5620000000005,
"QED": 0.465595267711348
} | C26H32F5N5O5 | ['[3*]OC', '[4*]C[C@H]([4*])C', '[5*]N[5*]', '[5*]N1CCc2nc([14*])c([14*])nc2C1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc(F)cc1F', '[1*]C(C)=O', 'O=C(O)C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N1CCc2nc([14*])c([14*])nc2C1', ['1', '5']], ['[3*]OC', '[4*]C[C@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[4*]C[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2nc([14*])c([14*])nc2C1', ['5', '14']]... |
COc1cc(C(=O)N(C)Cc2ccccc2)cc(Cl)c1OC(C)C | {
"ESOL (logS)": -9.015660400000002,
"LogP": 4.408000000000004,
"Molecular Weight": 347.84200000000016,
"QED": 0.7766106975370188
} | C19H22ClNO3 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['6', '16']],... |
CC(C)(C)C(=O)N1CCN(c2c(N)cccc2Cl)CC1 | {
"ESOL (logS)": -3.7986938000000015,
"LogP": 2.616900000000001,
"Molecular Weight": 295.8140000000001,
"QED": 0.8103808167911969
} | C15H22ClN3O | ['[1*]C(=O)C(C)(C)C', '[5*]N1CCN([5*])CC1', '[16*]c1c(N)cccc1Cl'] | [['[1*]C(=O)C(C)(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1c(N)cccc1Cl', ['5', '16']]] |
CN1CCOc2cc(S(=O)(=O)NCc3cnc(Oc4ccc5c(c4)CCC(c4ccccc4)O5)s3)ccc21 | {
"ESOL (logS)": -11.178522800000005,
"LogP": 5.308800000000005,
"Molecular Weight": 549.6740000000002,
"QED": 0.33422050978615464
} | C28H27N3O5S2 | ['[12*]S(=O)(=O)c1ccc2c(c1)OCCN2C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[3*]O[3*]', '[13*]C1CCc2cc([16*])ccc2O1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[14*]c1cnc([14*])s1', ['3', '14']], ['[3*]O[3*]', '[13*]C1CCc2cc([16*])ccc2O1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCN2C', ['5', '12']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[13*]C1CCc2cc([16*])ccc2O1', '[16*]c1ccccc1', ['13', '... |
COCC1CN(Cc2ccc(C)o2)Cc2cn(CC3CCCC3)nc21 | {
"ESOL (logS)": -8.423447800000002,
"LogP": 3.720520000000003,
"Molecular Weight": 343.4710000000002,
"QED": 0.8016619246343473
} | C20H29N3O2 | ['[3*]OC', '[4*]CC1CN([5*])Cc2cn([9*])nc21', '[4*]C[8*]', '[14*]c1ccc(C)o1', '[8*]C[8*]', '[15*]C1CCCC1'] | [['[3*]OC', '[4*]CC1CN([5*])Cc2cn([9*])nc21', ['3', '4']], ['[4*]C[8*]', '[4*]CC1CN([5*])Cc2cn([9*])nc21', ['4', '5']], ['[8*]C[8*]', '[4*]CC1CN([5*])Cc2cn([9*])nc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[8*]C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CCN(CC)Cc1ccc(COC(=O)C(c2ccccc2)C2CCCCC2)o1 | {
"ESOL (logS)": -12.096979400000006,
"LogP": 5.528700000000006,
"Molecular Weight": 383.5320000000002,
"QED": 0.5341286480617086
} | C24H33NO3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', '[15*]C1CCCCC1'] | [['[1*]C(=O)C([8*])[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '1... |
CCN(CC)CCCNc1cc(C)c(C#N)c2nc3ccccc3n12 | {
"ESOL (logS)": -9.105003000000002,
"LogP": 3.8114000000000026,
"Molecular Weight": 335.45500000000004,
"QED": 0.6671220266949376
} | C20H25N5 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1cc(C)c(C#N)c2nc3ccccc3n12'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c(C#N)c2nc3ccccc3n12', ['5', '14']]] |
CCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1c1ccccc1 | {
"ESOL (logS)": -7.820013800000003,
"LogP": 4.905000000000004,
"Molecular Weight": 353.84900000000005,
"QED": 0.7939156710499414
} | C21H20ClNO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1[15*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
O=C(Cn1cnc2ccccc2c1=O)NC1CCc2ccccc2C1 | {
"ESOL (logS)": -5.1012502,
"LogP": 2.0702000000000003,
"Molecular Weight": 333.391,
"QED": 0.7979641025218824
} | C20H19N3O2 | ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', '[5*]N[5*]', '[15*]C1CCc2ccccc2C1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCc2ccccc2C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
CCOC(=O)NC[C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3 | {
"ESOL (logS)": -6.292288000000003,
"LogP": 3.749800000000003,
"Molecular Weight": 365.47000000000014,
"QED": 0.7717725747936136
} | C20H31NO5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*][C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3', ['8', '15']]] |
C[C@H](C(=O)NC(=O)NC(C)(C)C)N1CCC([NH+]2CCCCC2)CC1 | {
"ESOL (logS)": -4.104336800000002,
"LogP": 0.532400000000002,
"Molecular Weight": 339.5040000000002,
"QED": 0.702804847855738
} | C18H35N4O2+ | ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)(C)C', '[5*]N1CCC([15*])CC1', '[5*][NH+]1CCCCC1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*][NH+]1CCCCC1', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
O=C1/C(=C\c2ccncc2)c2ccccc2N1Cc1cccc2ccccc12 | {
"ESOL (logS)": -7.5280644000000025,
"LogP": 5.322200000000004,
"Molecular Weight": 362.4320000000001,
"QED": 0.46206587170790775
} | C25H18N2O | ['[7*]=C1C(=O)N(C[8*])c2ccccc21', '[7*]=Cc1ccncc1', '[16*]c1cccc2ccccc12'] | [['[7*]=C1C(=O)N(C[8*])c2ccccc21', '[7*]=Cc1ccncc1', ['7', '7']], ['[7*]=C1C(=O)N(C[8*])c2ccccc21', '[16*]c1cccc2ccccc12', ['8', '16']]] |
Cc1cn(C)c2cc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)ccc12 | {
"ESOL (logS)": -9.714255600000005,
"LogP": 4.951720000000005,
"Molecular Weight": 426.56000000000023,
"QED": 0.4739604797587071
} | C28H30N2O2 | ['[16*]c1ccc2c(C)cn(C)c2c1', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCc2ccccc2C1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[16*]c1ccc2c(C)cn(C)c2c1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
CC1(c2nc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)no2)COC1 | {
"ESOL (logS)": -7.960414600000001,
"LogP": 2.3984000000000005,
"Molecular Weight": 424.4230000000001,
"QED": 0.7160111574381752
} | C20H23F3N4O3 | ['[15*]C1(C)COC1', '[14*]c1noc([14*])n1', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)C[C@H](N)C[8*]', '[16*]c1cc(F)c(F)cc1F'] | [['[1*]C(=O)C[C@H](N)C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)C[C@H](N)C[8*]', '[16*]c1cc(F)c(F)cc1F', ['8', '16']], ['[5*]N1CCC[C@H]1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[15*]C1(C)COC1', ['14', '15']]] |
Cc1cccc(N2CC3(CCN(C(=O)C4CC4)C3)CC2=O)c1 | {
"ESOL (logS)": -4.525057800000001,
"LogP": 2.3604200000000004,
"Molecular Weight": 298.386,
"QED": 0.8407578869239688
} | C18H22N2O2 | ['[16*]c1cccc(C)c1', '[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC(=O)N([10*])C2)C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[16*]c1cccc(C)c1', ['10', '16']]] |
COc1cc(O)c(C(=O)OC(C)C)c(/C=C/CN2C(=O)C=CC2=O)c1 | {
"ESOL (logS)": -7.1588222,
"LogP": 1.9042,
"Molecular Weight": 345.35100000000006,
"QED": 0.6251918428435083
} | C18H19NO6 | ['[3*]OC', '[7*]=Cc1cc([16*])cc(O)c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C', '[7*]=CC[8*]', '[10*]N1C(=O)C=CC1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[7*]=Cc1cc([16*])cc(O)c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[7*]=Cc1cc([16*])cc(O)c1[16*]', ['6', '16']], ['[7*]=Cc1cc([16*])cc(O)c1[16*]', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[10*]N1C(=O)C=CC1=O', ['8', '10']... |
CCOC(=O)c1cnn(-c2cccc3ccccc23)c1N | {
"ESOL (logS)": -5.162325,
"LogP": 2.7843999999999998,
"Molecular Weight": 281.31500000000005,
"QED": 0.7493496554861733
} | C16H15N3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1N', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1N', ['6', '16']], ['[9*]n1ncc([16*])c1N', '[16*]c1cccc2ccccc12', ['9', '16']]] |
O=C(Nc1ccc(F)cc1)C1CCCN1S(=O)(=O)c1cccc2nsnc12 | {
"ESOL (logS)": -6.510062800000002,
"LogP": 2.622200000000001,
"Molecular Weight": 406.46400000000006,
"QED": 0.7190803834323266
} | C17H15FN4O3S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1cccc2nsnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1cccc2nsnc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
O=C1CC2(CCCC2)CC(=O)N1CCCCN1C2CCC1c1c([nH]c3ccccc13)C2 | {
"ESOL (logS)": -8.850360800000004,
"LogP": 4.7191000000000045,
"Molecular Weight": 419.5690000000002,
"QED": 0.5635772334704162
} | C26H33N3O2 | ['[10*]N1C(=O)CC2(CCCC2)CC1=O', '[4*]CCCC[8*]', '[5*]N1C2CCC1c1c([nH]c3ccccc13)C2'] | [['[4*]CCCC[8*]', '[5*]N1C2CCC1c1c([nH]c3ccccc13)C2', ['4', '5']], ['[4*]CCCC[8*]', '[10*]N1C(=O)CC2(CCCC2)CC1=O', ['8', '10']]] |
Br.CCCCCCC(C(C)=O)n1ccc(N)nc1=O | {
"ESOL (logS)": -8.2613574,
"LogP": 2.503899999999999,
"Molecular Weight": 332.2420000000001,
"QED": 0.7783759943478702
} | C13H22BrN3O2 | ['Br', '[8*]C(CCCCCC)C(C)=O', '[9*]n1ccc(N)nc1=O'] | [['[8*]C(CCCCCC)C(C)=O', '[9*]n1ccc(N)nc1=O', ['8', '9']]] |
O=C(OCc1ccccc1Cl)C1CC(=O)N(CC(F)(F)F)C1 | {
"ESOL (logS)": -6.4436158,
"LogP": 2.7940000000000014,
"Molecular Weight": 335.70899999999995,
"QED": 0.7949027846726288
} | C14H13ClF3NO3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[10*]N1CC([15*])CC1=O', '[8*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC(F)(F)F', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
[NH3+][C@@H](c1ccc(F)cc1F)c1c(F)cc(Br)cc1F | {
"ESOL (logS)": -5.433915600000001,
"LogP": 3.336800000000001,
"Molecular Weight": 335.11799999999994,
"QED": 0.8157082328813584
} | C13H9BrF4N+ | ['[8*]C([8*])[NH3+]', '[16*]c1ccc(F)cc1F', '[16*]c1c(F)cc(Br)cc1F'] | [['[8*]C([8*])[NH3+]', '[16*]c1ccc(F)cc1F', ['8', '16']], ['[8*]C([8*])[NH3+]', '[16*]c1c(F)cc(Br)cc1F', ['8', '16']]] |
CC1(C)C=C2[C@H]3C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1 | {
"ESOL (logS)": -7.023574000000006,
"LogP": 6.204400000000007,
"Molecular Weight": 472.71000000000043,
"QED": 0.39684619923032916
} | C30H48O4 | ['[15*][C@]12CCC(C)(C)C=C1[C@H]1C[C@@H](O)[C@@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@]12CCC(C)(C)C=C1[C@H]1C[C@@H](O)[C@@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
CCCC[S+]([O-])c1sc2nc(-c3nccn3C)cc(-c3ccccc3)c2c1N | {
"ESOL (logS)": -9.421352600000002,
"LogP": 4.8537000000000035,
"Molecular Weight": 410.56800000000015,
"QED": 0.46068590691052586
} | C21H22N4OS2 | ['[14*]c1cc([16*])c2c(N)c([S+]([O-])CCCC)sc2n1', '[14*]c1nccn1C', '[16*]c1ccccc1'] | [['[14*]c1cc([16*])c2c(N)c([S+]([O-])CCCC)sc2n1', '[14*]c1nccn1C', ['14', '14']], ['[14*]c1cc([16*])c2c(N)c([S+]([O-])CCCC)sc2n1', '[16*]c1ccccc1', ['16', '16']]] |
O=C(NCc1csc2c1CCCC2)C1CCCCn2nnnc21 | {
"ESOL (logS)": -5.037258,
"LogP": 2.1973000000000003,
"Molecular Weight": 331.445,
"QED": 0.9356340020948171
} | C16H21N5OS | ['[1*]C(=O)C1CCCCn2nnnc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1csc2c1CCCC2'] | [['[1*]C(=O)C1CCCCn2nnnc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1csc2c1CCCC2', ['8', '16']]] |
COc1cc(OC)c(NC(=O)CNC(C)=O)cc1F | {
"ESOL (logS)": -5.397637,
"LogP": 0.9174999999999999,
"Molecular Weight": 270.26,
"QED": 0.8337130987953031
} | C12H15FN2O4 | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['5', '16']]] |
C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cc2C1=O | {
"ESOL (logS)": -7.515039600000002,
"LogP": 2.2321400000000002,
"Molecular Weight": 467.5470000000003,
"QED": 0.4965076295755173
} | C24H25N3O5S | ['[8*]CC=C', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc(C)ccc1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc(C)ccc1C', ['5', '12']], ['[1*]C([6*])=O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', ['6', '16']], ['[8*]CC=C', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', ['8', '10']]] |
C=CCNC(=O)NC1CCN(C(=O)C(CC)CC)CC1 | {
"ESOL (logS)": -6.956923999999999,
"LogP": 1.8987999999999994,
"Molecular Weight": 281.40000000000003,
"QED": 0.7304745298602027
} | C15H27N3O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C(CC)CC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(CC)CC', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
O=S(=O)(NCC1(c2cccs2)CC1)C1CC1 | {
"ESOL (logS)": -6.044501,
"LogP": 1.8614999999999997,
"Molecular Weight": 257.38,
"QED": 0.8749110073716116
} | C11H15NO2S2 | ['[12*]S(=O)(=O)C1CC1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[14*]c1cccs1', '[15*]C1([15*])CC1', ['14', '15']]] |
COC(=O)c1cc2oc3ccccc3c2n1Cc1cc(C)ccc1C | {
"ESOL (logS)": -6.911720600000002,
"LogP": 4.839240000000004,
"Molecular Weight": 333.3870000000001,
"QED": 0.5039717518223538
} | C21H19NO3 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1c([14*])cc2oc3ccccc3c21', '[8*]C[8*]', '[16*]c1cc(C)ccc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2oc3ccccc3c21', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])cc2oc3ccccc3c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc(C)ccc1C', ['8', '16']]] |
NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1 | {
"ESOL (logS)": -9.583364200000002,
"LogP": 4.492800000000003,
"Molecular Weight": 473.3710000000001,
"QED": 0.38594382148899137
} | C21H18BrFN4OS | ['[4*][C@@H](C[8*])CN', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Br)c([14*])s1', '[16*]c1ccnc2[nH]ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])CN', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Br)c([14*])s1', ['6', '14']], ['[4*][C@@H](C[8*])CN', '[16*]c1cccc(F)c1', ['8', '16']], ['[14*]c1cc(Br)c([14*])s1', '[16*]c1ccnc2[nH]ccc12', ['14', '16']]] |
Nc1ccc(Oc2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)nc1 | {
"ESOL (logS)": -7.296906200000002,
"LogP": 4.301400000000003,
"Molecular Weight": 373.3910000000001,
"QED": 0.553098716020665
} | C21H16FN5O | ['[14*]c1ccc(N)cn1', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[16*]c1ccc([16*])c(F)c1', '[14*]c1cnc(N)cn1'] | [['[3*]O[3*]', '[14*]c1ccc(N)cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[14*]c1cnc(N)cn1', '[16*]c1ccc([16*])c(F)c1', ['14', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccc([16*])c(F)c1', ['16', '16']]] |
Cc1nc(CCNC(=O)CCc2c(C)nn(C)c2C)sc1C | {
"ESOL (logS)": -7.3839858000000005,
"LogP": 2.4017800000000005,
"Molecular Weight": 320.46200000000005,
"QED": 0.888911790041784
} | C16H24N4OS | ['[14*]c1nc(C)c(C)s1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nc(C)c(C)s1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
CC(C)OC(=O)CN1C=C(C(=O)NC(C)c2ccccc2)C(C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=C1 | {
"ESOL (logS)": -15.2506828,
"LogP": 3.375300000000001,
"Molecular Weight": 588.749,
"QED": 0.24994934213557915
} | C34H44N4O5 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1C', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)C[4*]', '[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1C', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5... |
Br.CN1CCOC(c2ccc(-c3ccccc3)cc2)C1 | {
"ESOL (logS)": -5.739191400000003,
"LogP": 3.9346000000000023,
"Molecular Weight": 334.25700000000006,
"QED": 0.8249748560882928
} | C17H20BrNO | ['Br', '[13*]C1CN(C)CCO1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[13*]C1CN(C)CCO1', '[16*]c1ccc([16*])cc1', ['13', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(N)=O)CC1)c1ccccc1S2 | {
"ESOL (logS)": -8.647308000000002,
"LogP": 3.2802000000000016,
"Molecular Weight": 445.6100000000002,
"QED": 0.7346739996322459
} | C22H27N3O3S2 | ['[5*]N1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21', '[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[4*]CCC[4*]', '[5*]N1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
O=C(Oc1cccc(F)c1F)C1CCN(S(=O)(=O)c2cccs2)CC1 | {
"ESOL (logS)": -6.782597800000001,
"LogP": 3.0326000000000013,
"Molecular Weight": 387.42900000000014,
"QED": 0.5976072057195031
} | C16H15F2NO4S2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cccc(F)c1F', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc(F)c1F', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSc2ccncc2)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -4.311923799999999,
"LogP": 0.21499999999999952,
"Molecular Weight": 360.399,
"QED": 0.5586160999996738
} | C15H16N6O3S | ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']], ['[11*]S[11*]', '[16*]c1ccncc1', ['11', '16']]] |
CN(c1ccc(C(=O)NCCSCc2c(F)cccc2Cl)cc1)S(C)(=O)=O | {
"ESOL (logS)": -10.330917800000002,
"LogP": 3.538100000000002,
"Molecular Weight": 430.954,
"QED": 0.6503278292173678
} | C18H20ClFN2O3S2 | ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ... |
Cc1ccc(NC(=O)CN2CCOCC2)c(F)c1 | {
"ESOL (logS)": -4.245228399999999,
"LogP": 1.40482,
"Molecular Weight": 252.28899999999993,
"QED": 0.8839156067881022
} | C13H17FN2O2 | ['[16*]c1ccc(C)cc1F', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1F', ['5', '16']]] |
CC1CCCN1C1CCN(c2ccc(NC(=O)c3ccc(N(C)C)cc3)cc2)C1 | {
"ESOL (logS)": -8.206568400000002,
"LogP": 4.0679000000000025,
"Molecular Weight": 392.54700000000014,
"QED": 0.8326095346696156
} | C24H32N4O | ['[5*]N1CCCC1C', '[5*]N1CCC([15*])C1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])C1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCCC1C', '[5*]N1CCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(Cn2cccc(NC(=O)C(Cc3ccc(CC(=O)O)cc3)NC(=O)Cc3cccc4ccccc34)c2=O)cc1 | {
"ESOL (logS)": -14.763131000000001,
"LogP": 4.5942000000000025,
"Molecular Weight": 603.6750000000003,
"QED": 0.1914995791052709
} | C36H33N3O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cccc([16*])c1=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[8*]CC(=O)O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cccc([16*])c1=O', ['5', '16']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[... |
COc1ccc(NC(=O)NCC(O)c2ccccc2F)cc1OC | {
"ESOL (logS)": -7.590691400000001,
"LogP": 2.6980000000000004,
"Molecular Weight": 334.3470000000001,
"QED": 0.7587384252931321
} | C17H19FN2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccccc1F', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]CC([8*])O'... |
O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCCCO | {
"ESOL (logS)": -5.2925584,
"LogP": -0.4215000000000004,
"Molecular Weight": 291.3070000000001,
"QED": 0.6285920863494047
} | C14H17N3O4 | ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)[nH]c(=O)c2ccccc21', '[5*]N[5*]', '[4*]CCCO'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)[nH]c(=O)c2ccccc21', ['8', '9']]] |
O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(-c2ccccc2)cs1 | {
"ESOL (logS)": -8.386618200000003,
"LogP": 4.245400000000004,
"Molecular Weight": 403.5510000000001,
"QED": 0.6928589263213818
} | C24H25N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[13*][C@H]1[C@H]([15*])C2CCN1CC2', '[8*]C[8*]', '[16*]c1cccnc1', '[14*]c1cc([16*])cs1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@H]1[C@H]([15*])C2CCN1CC2', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[8*]C[8*]', '[13*][C@H]1[C@H]([15*])C2CCN1CC2', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1cc([16*])cs1', '[16*]c1ccccc1', ['16',... |
Cc1nn(C)c(C)c1NC(=O)c1nn(-c2ccccc2)c2c1CCC2 | {
"ESOL (logS)": -5.610641400000002,
"LogP": 2.9636400000000016,
"Molecular Weight": 335.4110000000002,
"QED": 0.8001668328521463
} | C19H21N5O | ['[16*]c1c(C)nn(C)c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c2c1CCC2', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1CCC2', ['6', '14']], ['[9*]n1nc([14*])c2c1CCC2', '[16*]c1ccccc1', ['9', '16']]] |
CCCCCNC(=O)CNC(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -7.580156199999999,
"LogP": 1.8618999999999997,
"Molecular Weight": 266.316,
"QED": 0.7400704190631066
} | C14H19FN2O2 | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1 | {
"ESOL (logS)": -8.6912013,
"LogP": 2.2118699999999993,
"Molecular Weight": 452.5360000000002,
"QED": 0.3743388302718186
} | C23H24N4O4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc2ccc([16*])cc2c1', '[5*]N[5*]', '[10*]N1CCC([15*])C1=O', '[8*]C[8*]', '[16*]c1cccc(C(=N)N)c1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc2ccc([16*])cc2c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccc([16*])cc2c1', ['5', '12']], ['[5*]N[5*]', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[8*]C[8*]', '[10*]N1CCC([15*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc(C(=N)N)c1', ['8', '16']]] |
CCOC(=O)c1cc2c(=O)n(CC)c(=O)n(C3CC3)c2nc1N | {
"ESOL (logS)": -4.6029616,
"LogP": 0.6718999999999998,
"Molecular Weight": 318.3330000000001,
"QED": 0.8299099628274285
} | C15H18N4O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c(=O)c2cc([16*])c(N)nc2n([9*])c1=O', '[8*]CC', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1c(=O)c2cc([16*])c(N)nc2n([9*])c1=O', ['6', '16']], ['[8*]CC', '[9*]n1c(=O)c2cc([16*])c(N)nc2n([9*])c1=O', ['8', '9']], ['[9*]n1c(=O)c2cc([16*])c(N)nc2n([9*])c1=O', '[15*]C1CC1', ['9', '15']]] |
Cc1ccc(N2C(=O)/C(=C/C=C/c3ccco3)C(=O)NC2=S)cc1Cl | {
"ESOL (logS)": -6.327784200000001,
"LogP": 3.6289200000000017,
"Molecular Weight": 372.8330000000001,
"QED": 0.5074333590766981
} | C18H13ClN2O3S | ['[16*]c1ccc(C)c(Cl)c1', '[7*]=C1C(=O)NC(=S)N([10*])C1=O', '[7*]=CC=[7*]', '[7*]=Cc1ccco1'] | [['[7*]=C1C(=O)NC(=S)N([10*])C1=O', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=Cc1ccco1', ['7', '7']], ['[7*]=C1C(=O)NC(=S)N([10*])C1=O', '[16*]c1ccc(C)c(Cl)c1', ['10', '16']]] |
COc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 | {
"ESOL (logS)": -12.222673600000004,
"LogP": 4.916700000000004,
"Molecular Weight": 508.57300000000015,
"QED": 0.3180299065349675
} | C27H30F2N6O2 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N1CCC(F)(F)C1', '[14*]c1cnc2ccc([16*])cc2n1', '[16*]c1cnn(C)c1'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCC(F)(F)C1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[14*]c1cnc2ccc([16*])cc... |
COc1cccc(CN(C)S(=O)(=O)c2cnn(C)c2)c1OC | {
"ESOL (logS)": -6.693958,
"LogP": 1.2579999999999998,
"Molecular Weight": 325.3900000000001,
"QED": 0.7992034904089486
} | C14H19N3O4S | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cnn(C)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1[16*]', ['8', '16']]] |
COc1ccc(C(CC(N)=O)C2CC2)cc1C(C)C | {
"ESOL (logS)": -7.710651,
"LogP": 3.1876000000000015,
"Molecular Weight": 261.36499999999995,
"QED": 0.8546452123623703
} | C16H23NO2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C([8*])CC(N)=O', '[15*]C1CC1', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C([8*])CC(N)=O', '[15*]C1CC1', ['8', '15']], ['[8*]C([8*])CC(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
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