smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(Cc1ccc(NC(=O)C2CCCN(C(=O)C3CCCCC3)C2)cc1)Nc1cccc(C(=O)N2CCCCC2)c1 | {
"ESOL (logS)": -11.396401600000004,
"LogP": 5.251300000000005,
"Molecular Weight": 558.7230000000002,
"QED": 0.48490660005878683
} | C33H42N4O4 | ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1... |
[N-]=[N+]=Nc1ccccc1 | {
"ESOL (logS)": -2.908479400000001,
"LogP": 2.628400000000001,
"Molecular Weight": 119.12699999999995,
"QED": 0.3097305010069682
} | C6H5N3 | ['[N-]=[N+]=Nc1ccccc1'] | [] |
Nc1nc(-c2cccnc2)ccc1C(=O)NC1CCCCCC1 | {
"ESOL (logS)": -5.5908782000000015,
"LogP": 3.1784000000000017,
"Molecular Weight": 310.4010000000001,
"QED": 0.853191308561976
} | C18H22N4O | ['[14*]c1ccc([16*])c(N)n1', '[16*]c1cccnc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(N)n1', ['6', '16']], ['[14*]c1ccc([16*])c(N)n1', '[16*]c1cccnc1', ['14', '16']]] |
O=C(NCc1cccnc1OCc1ccccc1)c1ccoc1 | {
"ESOL (logS)": -7.8673574,
"LogP": 3.183600000000002,
"Molecular Weight": 308.337,
"QED": 0.7593459223920946
} | C18H16N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=C(C)CCC/C(C)=C/COc1ccc(/C=C/C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O)cc1OC | {
"ESOL (logS)": -17.0881391,
"LogP": 3.4351700000000003,
"Molecular Weight": 531.6100000000002,
"QED": 0.03832286456990533
} | C26H37N5O7 | ['[7*]=C(C)CCCC(=C)C', '[4*]CC=[7*]', '[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CCC[C@H]([4*])C(=O)O', '[5*]NC(=N)N[N+](=O)[O-]', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[C@H]([4*])C(=O)O', '[5*]NC(=N)N[N+](=O)[O-]', ['4... |
CNS(=O)(=O)c1cc(C(C)C)c(OC)cc1C | {
"ESOL (logS)": -5.4137266,
"LogP": 2.03512,
"Molecular Weight": 257.35499999999996,
"QED": 0.8976557878577892
} | C12H19NO3S | ['[5*]NC', '[12*]S(=O)(=O)c1cc([16*])c([16*])cc1C', '[8*]C(C)C', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c([16*])cc1C', ['3', '16']], ['[5*]NC', '[12*]S(=O)(=O)c1cc([16*])c([16*])cc1C', ['5', '12']], ['[8*]C(C)C', '[12*]S(=O)(=O)c1cc([16*])c([16*])cc1C', ['8', '16']]] |
CC(C)n1ncc2cc(NC(=O)c3cn4cccnc4n3)cnc21 | {
"ESOL (logS)": -4.9778687999999995,
"LogP": 2.3072,
"Molecular Weight": 321.34400000000005,
"QED": 0.6251314605386211
} | C16H15N7O | ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cn2cccnc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ncc2cc([16*])cnc21', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cn2cccnc2n1', ['6', '14']], ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', ['8', '9']]] |
CC(=O)n1cc(C(C[N+](=O)[O-])SCCN)c2ccccc21 | {
"ESOL (logS)": -7.179718,
"LogP": 2.3111000000000006,
"Molecular Weight": 307.375,
"QED": 0.6529060405284112
} | C14H17N3O3S | ['[16*]c1cn(C(C)=O)c2ccccc12', '[4*]C([8*])C[N+](=O)[O-]', '[11*]S[11*]', '[4*]CCN'] | [['[4*]C([8*])C[N+](=O)[O-]', '[11*]S[11*]', ['4', '11']], ['[4*]CCN', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C[N+](=O)[O-]', '[16*]c1cn(C(C)=O)c2ccccc12', ['8', '16']]] |
CC(C)CC(=O)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 | {
"ESOL (logS)": -5.951468800000001,
"LogP": 3.076800000000002,
"Molecular Weight": 336.30400000000003,
"QED": 0.4811275230752788
} | C15H17F5N2O | ['[1*]C(=O)CC(C)C', '[5*]N1CCN([5*])CC1', '[16*]c1c(F)c(F)c(F)c(F)c1F'] | [['[1*]C(=O)CC(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1c(F)c(F)c(F)c(F)c1F', ['5', '16']]] |
c1ccc(CNc2ncnc3c2oc2ccccc23)cc1 | {
"ESOL (logS)": -5.9494312,
"LogP": 3.988100000000002,
"Molecular Weight": 275.311,
"QED": 0.6139519822956476
} | C17H13N3O | ['[16*]c1ccccc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncnc2c1oc1ccccc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c1oc1ccccc12', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(c1ccnc(OCc2ccccc2)c1)N1CCOC2CCCC21 | {
"ESOL (logS)": -6.558206400000002,
"LogP": 3.054100000000002,
"Molecular Weight": 338.40700000000015,
"QED": 0.859689124571123
} | C20H22N2O3 | ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCOC2CCCC21'] | [['[1*]C([6*])=O', '[5*]N1CCOC2CCCC21', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1 | {
"ESOL (logS)": -6.256186000000001,
"LogP": 3.995800000000002,
"Molecular Weight": 313.36,
"QED": 0.5999181015733859
} | C20H15N3O | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[16*]c1cnc2[nH]cc([16*])c2c1', '[16*]c1ccccc1'] | [['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cnc2[nH]cc([16*])c2c1', ['16', '16']], ['[16*]c1cnc2[nH]cc([16*])c2c1', '[16*]c1ccccc1', ['16', '16']]] |
CCCCCCOc1c(-c2ccccc2)cc(O)c(-c2ccccc2)c1O | {
"ESOL (logS)": -11.703574800000005,
"LogP": 6.3909000000000065,
"Molecular Weight": 362.4690000000001,
"QED": 0.45641561284643317
} | C24H26O3 | ['[4*]CCCCCC', '[3*]O[3*]', '[16*]c1cc(O)c([16*])c(O)c1[16*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(O)c([16*])c(O)c1[16*]', ['3', '16']], ['[16*]c1cc(O)c([16*])c(O)c1[16*]', '[16*]c1ccccc1', ['16', '16']], ['[16*]c1cc(O)c([16*])c(O)c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
COCC(C)(NS(=O)(=O)c1c(F)cc(F)cc1OC)C(N)=O | {
"ESOL (logS)": -6.7451814,
"LogP": 0.1421,
"Molecular Weight": 338.3320000000001,
"QED": 0.7352995350339883
} | C12H16F2N2O5S | ['[3*]OC', '[4*]CC([4*])(C)C(N)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1c([16*])cc(F)cc1F', '[3*]OC'] | [['[3*]OC', '[4*]CC([4*])(C)C(N)=O', ['3', '4']], ['[3*]OC', '[12*]S(=O)(=O)c1c([16*])cc(F)cc1F', ['3', '16']], ['[4*]CC([4*])(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c([16*])cc(F)cc1F', ['5', '12']]] |
Cc1cccc(NC(=S)C(=O)Nc2ccc(F)cc2C(F)(F)F)c1 | {
"ESOL (logS)": -6.1198124000000025,
"LogP": 4.530920000000002,
"Molecular Weight": 356.344,
"QED": 0.6135509271136367
} | C16H12F4N2OS | ['[16*]c1cccc(C)c1', '[1*]C(=O)C(=S)N[5*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)C(=S)N[5*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=S)N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)cc1[16*]', ['8', '16']]] |
O=C(CSc1ncccn1)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.0067664,
"LogP": 2.8608000000000002,
"Molecular Weight": 279.752,
"QED": 0.6906106775721351
} | C12H10ClN3OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncccn1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[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(Cl)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
Cc1nn(C)c(C)c1-c1nn2c(C(F)(F)F)nnc2s1 | {
"ESOL (logS)": -3.3919891999999994,
"LogP": 2.22194,
"Molecular Weight": 302.28499999999997,
"QED": 0.6913250018394255
} | C10H9F3N6S | ['[16*]c1c(C)nn(C)c1C', '[14*]c1nn2c([14*])nnc2s1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1c(C)nn(C)c1C', ['14', '16']]] |
O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)Nc1ccccc1 | {
"ESOL (logS)": -7.5601186,
"LogP": 2.5603000000000007,
"Molecular Weight": 343.408,
"QED": 0.6747608637398197
} | C17H17N3O3S | ['[1*]C(=O)CCCC[8*]', '[9*]n1c(=O)[nH]c2ccsc2c1=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)CCCC[8*]', '[9*]n1c(=O)[nH]c2ccsc2c1=O', ['8', '9']]] |
CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3ccccc3c2)CC1 | {
"ESOL (logS)": -11.597516600000006,
"LogP": 6.526900000000007,
"Molecular Weight": 429.6080000000002,
"QED": 0.4635347517947369
} | C28H35N3O | ['[4*]C(C)CCC', '[5*]N1CCC([15*])CC1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CCC', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2ccccc2c1', ['5', '16']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*... |
Cc1cc2c(cc1C)-c1nnnn1C(C)(C)C2 | {
"ESOL (logS)": -2.407782,
"LogP": 2.2481400000000002,
"Molecular Weight": 228.29899999999998,
"QED": 0.6942746430856184
} | C13H16N4 | ['Cc1cc2c(cc1C)-c1nnnn1C(C)(C)C2'] | [] |
COC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1 | {
"ESOL (logS)": -5.366407,
"LogP": 3.191300000000001,
"Molecular Weight": 262.23999999999995,
"QED": 0.9222994495849407
} | C13H11FN2O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']]] |
Cc1cccc(C(=O)NCc2nnc(SCC(=O)NC(C)c3ccccc3)n2C)c1 | {
"ESOL (logS)": -9.762463,
"LogP": 3.0230200000000016,
"Molecular Weight": 423.5420000000001,
"QED": 0.543875380626533
} | C22H25N5O2S | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14... |
Cc1nn(-c2ccccc2)c(N)c1SCC(C)C | {
"ESOL (logS)": -6.302585400000001,
"LogP": 3.511020000000002,
"Molecular Weight": 261.39399999999995,
"QED": 0.8564908220696715
} | C14H19N3S | ['[9*]n1nc(C)c([16*])c1N', '[16*]c1ccccc1', '[11*]S[11*]', '[4*]CC(C)C'] | [['[4*]CC(C)C', '[11*]S[11*]', ['4', '11']], ['[9*]n1nc(C)c([16*])c1N', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nc(C)c([16*])c1N', ['11', '16']]] |
Cc1cccc(-n2ccnc2SCC(=O)OCC(N)=O)c1C | {
"ESOL (logS)": -6.8123294,
"LogP": 1.60974,
"Molecular Weight": 319.3860000000001,
"QED": 0.6454327081214596
} | C15H17N3O3S | ['[16*]c1cccc(C)c1C', '[9*]n1ccnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1ccnc1[14*]', '[16*]c1cccc(C)c1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
CCc1c(C(=O)N2CCOC(C)(C)C2)cnn1-c1ccc(F)cc1 | {
"ESOL (logS)": -5.6302482000000005,
"LogP": 2.8248000000000015,
"Molecular Weight": 331.391,
"QED": 0.8687898106013335
} | C18H22FN3O2 | ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N1CCOC(C)(C)C1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCOC(C)(C)C1', ['1', '5']], ['[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*]', '[16*]c1ccc(F)cc1', ['9', '16']]] |
CCCC1C[NH+]([C@H](CC(=O)[O-])c2ccccc2)C1 | {
"ESOL (logS)": -5.7304706,
"LogP": 0.18250000000000166,
"Molecular Weight": 247.338,
"QED": 0.7793205319678178
} | C15H21NO2 | ['[8*]CCC', '[5*][NH+]1CC([15*])C1', '[4*][C@@H]([8*])CC(=O)[O-]', '[16*]c1ccccc1'] | [['[4*][C@@H]([8*])CC(=O)[O-]', '[5*][NH+]1CC([15*])C1', ['4', '5']], ['[8*]CCC', '[5*][NH+]1CC([15*])C1', ['8', '15']], ['[4*][C@@H]([8*])CC(=O)[O-]', '[16*]c1ccccc1', ['8', '16']]] |
CCc1ccc(N2C(=O)CCC2(C)C(=O)NC2CCCC2)cc1 | {
"ESOL (logS)": -6.563238800000002,
"LogP": 3.1933000000000016,
"Molecular Weight": 314.4290000000001,
"QED": 0.927610703817919
} | C19H26N2O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)CCC1([13*])C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1C(=O)CCC1([13*])C', ['6', '13']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1C(=O)CCC1([13*])C', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cc1cnn(CCC(=O)NCC(=O)Nc2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -7.1264856,
"LogP": 1.98992,
"Molecular Weight": 320.78000000000003,
"QED": 0.8543058444255571
} | C15H17ClN4O2 | ['[9*]n1cc(C)cn1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC[8*]', '[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']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cc(C)cn1', ['8', '9']]] |
Clc1cccc(-c2cnnn2-c2ccccc2)c1 | {
"ESOL (logS)": -4.967640600000001,
"LogP": 3.5877000000000017,
"Molecular Weight": 255.708,
"QED": 0.7006610372621621
} | C14H10ClN3 | ['[16*]c1cccc(Cl)c1', '[9*]n1nncc1[14*]', '[16*]c1ccccc1'] | [['[9*]n1nncc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nncc1[14*]', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CNC(=O)CSc1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -4.6627484,
"LogP": 0.9282000000000001,
"Molecular Weight": 259.352,
"QED": 0.8170200116248695
} | C10H13NO3S2 | ['[5*]NC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['11', '16']]] |
CC(=O)Nc1ccc(NC(=O)NCCc2c(F)cccc2F)cc1 | {
"ESOL (logS)": -7.3477576000000004,
"LogP": 3.2874000000000017,
"Molecular Weight": 333.33799999999997,
"QED": 0.7856913851892483
} | C17H17F2N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1c(F)cccc1F', ['8', '16... |
O=C(Cc1ccc(OC/C=C/S(=O)(=O)c2ccccc2)cc1)Oc1ccc(C2CCCC2)cc1 | {
"ESOL (logS)": -12.815863800000006,
"LogP": 5.858700000000006,
"Molecular Weight": 476.5940000000003,
"QED": 0.28582395995567506
} | C28H28O5S | ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C/C=C/S(=O)(=O)c1ccccc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C/C=C/S(=O)(=O)c1ccccc1', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[15*]C1CCCC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
Cc1nc2c(C#N)cnn2c2ncccc12 | {
"ESOL (logS)": -1.7254023999999997,
"LogP": 1.4575999999999998,
"Molecular Weight": 209.212,
"QED": 0.561729652229019
} | C11H7N5 | ['Cc1nc2c(C#N)cnn2c2ncccc12'] | [] |
COCC(C)(O)CNC(=O)c1c(-c2ccccc2Cl)noc1C | {
"ESOL (logS)": -7.449794799999999,
"LogP": 2.4306200000000002,
"Molecular Weight": 338.7910000000001,
"QED": 0.8446522241886949
} | C16H19ClN2O4 | ['[3*]OC', '[4*]CC(C)(O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC(C)(O)C[4*]', ['3', '4']], ['[4*]CC(C)(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1Cl', ['14', '16']]] |
CN(C)C(=O)CN(C)C(=O)c1ccc(COc2ccc(F)cc2)o1 | {
"ESOL (logS)": -7.448428399999999,
"LogP": 2.1578999999999997,
"Molecular Weight": 334.34700000000004,
"QED": 0.8120340649099074
} | C17H19FN2O4 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1',... |
CCc1cccc(CC)c1NC(=O)CSc1nn2cnnc2o1 | {
"ESOL (logS)": -7.4276132,
"LogP": 2.5728999999999997,
"Molecular Weight": 331.401,
"QED": 0.6988099602693971
} | C15H17N5O2S | ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', '[8*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nn2cnnc2o1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1nn2cnnc2o1', ['11', '14']]] |
Cc1nc(C)c(C(=O)NCCNC(=O)OC(C)(C)C)s1 | {
"ESOL (logS)": -5.4633524,
"LogP": 2.0144399999999996,
"Molecular Weight": 299.39599999999996,
"QED": 0.8334931144503583
} | C13H21N3O3S | ['[14*]c1sc(C)nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=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']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']]] |
Cc1ccc(C(=O)N2CCC(F)(c3ccc(C#N)cn3)CC2)cc1NC(=O)c1ccc(N2CCC2)nc1 | {
"ESOL (logS)": -8.827747400000003,
"LogP": 4.220100000000003,
"Molecular Weight": 498.56200000000035,
"QED": 0.5651996695560788
} | C28H27FN6O2 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC([15*])(F)CC1', '[14*]c1ccc(C#N)cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N1CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(F)CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16... |
COC(=O)C1CCCCC1NC(=O)c1ccc(Cl)cn1 | {
"ESOL (logS)": -4.9537328,
"LogP": 2.1966,
"Molecular Weight": 296.754,
"QED": 0.8683182508024289
} | C14H17ClN2O3 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1CCCCC1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CCCCC1[15*]', ['6', '15']]] |
CN(C)c1nc(CNC(=O)NCc2cccc(Cl)c2)cs1 | {
"ESOL (logS)": -6.9609864,
"LogP": 2.8619000000000003,
"Molecular Weight": 324.837,
"QED": 0.8888450104540223
} | C14H17ClN4OS | ['[5*]N(C)C', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCN1C(=O)Cc2cc(NS(=O)(=O)C3CCCCC3)ccc21 | {
"ESOL (logS)": -6.217166000000001,
"LogP": 2.670000000000001,
"Molecular Weight": 322.43000000000006,
"QED": 0.9265354256154836
} | C16H22N2O3S | ['[16*]c1ccc2c(c1)CC(=O)N2CC', '[5*]N[5*]', '[12*]S(=O)(=O)C1CCCCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)C1CCCCC1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CC(=O)N2CC', ['5', '16']]] |
COc1ccccc1C(=O)NNC(=S)NC(=O)c1ccco1 | {
"ESOL (logS)": -4.2915454,
"LogP": 1.2375000000000003,
"Molecular Weight": 319.34200000000004,
"QED": 0.5821229985901432
} | C14H13N3O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]NC(=S)NNC([6*])=O', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]NC(=S)NNC([6*])=O', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[5*]NC(=S)NNC([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1ccccc1-c1ccccc1C(=O)N1CCC(CO)C(O)C1 | {
"ESOL (logS)": -5.3082412,
"LogP": 2.4773200000000006,
"Molecular Weight": 325.4080000000001,
"QED": 0.9112628179035687
} | C20H23NO3 | ['[16*]c1ccccc1C', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])C(O)C1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C(O)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]CO', '[5*]N1CCC([15*])C(O)C1', ['8', '15']], ['[16*]c1ccccc1C', '[16*]c1ccccc1[16*]', ['16', '16']]] |
CC[C@@H](CSC)N(C)C(=O)c1ccc(Br)cc1F | {
"ESOL (logS)": -7.875508800000002,
"LogP": 3.8018000000000027,
"Molecular Weight": 334.254,
"QED": 0.8162869228938581
} | C13H17BrFNOS | ['[4*]C[C@@H]([4*])CC', '[11*]SC', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[C@@H]([4*])CC', '[5*]N([5*])C', ['4', '5']], ['[4*]C[C@@H]([4*])CC', '[11*]SC', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1F', ['6', '16']]] |
O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)N(O)Cc1ccccc1 | {
"ESOL (logS)": -10.194768000000003,
"LogP": 5.655100000000005,
"Molecular Weight": 464.52500000000015,
"QED": 0.19249419532473094
} | C28H24N4O3 | ['[1*]C(=O)N(O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1O', '[14*]c1cc2c[nH]ccc-2n1', '[16*]c1ccccc1'] | [['[1*]C(=O)N(O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(=O)N(O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cc2c[nH]ccc-2n1', '[16*]c1cccc([16*])c1O', ['14', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1O', ['16', ... |
Cc1c(NC(=O)C2CCCN(S(C)(=O)=O)C2)cccc1C(N)=O | {
"ESOL (logS)": -4.951918,
"LogP": 0.7040199999999998,
"Molecular Weight": 339.4170000000001,
"QED": 0.8412800621659298
} | C15H21N3O4S | ['[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1C', ['6', '16']]] |
CC(=O)SC(SC(C)=O)c1cn(CCCCCOc2ccc(C#N)cc2)c2ccccc12 | {
"ESOL (logS)": -13.652870000000005,
"LogP": 6.320280000000006,
"Molecular Weight": 466.6280000000002,
"QED": 0.25710411084853346
} | C25H26N2O3S2 | ['[11*]SC(C)=O', '[4*]C([4*])[8*]', '[11*]SC(C)=O', '[9*]n1cc([16*])c2ccccc21', '[4*]CCCCC[8*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[4*]CCCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]C([4*])[8*]', '[11*]SC(C)=O', ['4', '11']], ['[4*]C([4*])[8*]', '[11*]SC(C)=O', ['4', '11']], ['[4*]CCCCC[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[4*]C([4*])[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '16']]] |
CN(C(=O)COc1c(Cl)cc(Cl)cc1Cl)[C@@H]1CCCC[C@H]1N1CCCC1.Cl | {
"ESOL (logS)": -9.517758200000006,
"LogP": 5.3128000000000055,
"Molecular Weight": 456.2410000000004,
"QED": 0.6022389984438283
} | C19H26Cl4N2O2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1c(Cl)cc(Cl)cc1Cl', '[15*][C@@H]1CCCC[C@H]1[15*]', '[5*]N1CCCC1', 'Cl'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(Cl)cc(Cl)cc1Cl', ['3', '16']], ['[5*]N([5*])C', '[15*][C@@H]1CCCC[C@H]1[15*]', ['5', '15']], ['[5*]N1CCCC1', '[15*][C@@H]1CCCC[C@H]1[15*]', ['5', '15']]] |
CC(C)c1nc2ccc(-c3nc4cc(-c5ccccc5)ccc4[nH]3)cc2[nH]1 | {
"ESOL (logS)": -7.695992200000004,
"LogP": 5.896600000000005,
"Molecular Weight": 352.44100000000003,
"QED": 0.42477675324403724
} | C23H20N4 | ['[8*]C(C)C', '[14*]c1nc2ccc([16*])cc2[nH]1', '[14*]c1nc2cc([16*])ccc2[nH]1', '[16*]c1ccccc1'] | [['[8*]C(C)C', '[14*]c1nc2ccc([16*])cc2[nH]1', ['8', '14']], ['[14*]c1nc2cc([16*])ccc2[nH]1', '[14*]c1nc2ccc([16*])cc2[nH]1', ['14', '16']], ['[14*]c1nc2cc([16*])ccc2[nH]1', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)CCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.246756600000001,
"LogP": 3.0455000000000005,
"Molecular Weight": 372.9180000000001,
"QED": 0.8340661507183851
} | C17H25ClN2O3S | ['[4*]CCC(C)C', '[5*]N([5*])[5*]', '[15*][C@@H]1CCCCNC1=O', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[4*]CCC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[15*][C@@H]1CCCCNC1=O', ['5', '15']]] |
NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1 | {
"ESOL (logS)": -19.493459,
"LogP": 1.174000000000008,
"Molecular Weight": 703.8449999999999,
"QED": 0.04509803163429153
} | C36H49N9O6 | ['[4*]CCN', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)/N=C(/N)N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)/N=C(/N)N[5*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCN', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4... |
COCCCNS(=O)(=O)c1ccc(Br)c(OC)c1 | {
"ESOL (logS)": -7.903657600000001,
"LogP": 1.7725000000000002,
"Molecular Weight": 338.22300000000007,
"QED": 0.7699257394045147
} | C11H16BrNO4S | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)c([16*])c1', '[3*]OC'] | [['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc(Br)c([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)c([16*])c1', ['5', '12']]] |
CCOC(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc6c(c5)OCO6)cc4)O[C@@H](C)[C@H](C)O3)CC2)CC1 | {
"ESOL (logS)": -10.281838800000003,
"LogP": 4.557600000000004,
"Molecular Weight": 600.734,
"QED": 0.47217202479053316
} | C31H40N2O8S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N1CCC([15*])CC1', '[13*]C1([13*])O[C@@H](C)[C@H](C)O1', '[16*]c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[13*]C1([13*])O[C@@H](C)[C@H](C)O1', '[5*]N1CCC([15*])CC1', ['13', '15']], ['[13*]C1([13*])O[C@@H](C)[C@H](C)O1', '[16*]c... |
Oc1ccc(C(O)c2nccc3c2[nH]c2ccc(Br)cc23)cc1Br | {
"ESOL (logS)": -6.870198800000001,
"LogP": 5.028400000000002,
"Molecular Weight": 448.11400000000003,
"QED": 0.4033156790945676
} | C18H12Br2N2O2 | ['[16*]c1ccc(O)c(Br)c1', '[8*]C([8*])O', '[14*]c1nccc2c1[nH]c1ccc(Br)cc12'] | [['[8*]C([8*])O', '[14*]c1nccc2c1[nH]c1ccc(Br)cc12', ['8', '14']], ['[8*]C([8*])O', '[16*]c1ccc(O)c(Br)c1', ['8', '16']]] |
CCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4C)nc3C(F)(F)F)cn2)CC1 | {
"ESOL (logS)": -9.679449800000004,
"LogP": 4.499000000000004,
"Molecular Weight": 509.52900000000034,
"QED": 0.5685023170368331
} | C24H30F3N5O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])o1', '[5*]N1CCCCC1C', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N1CCCCC1C', '[14*]c1nc([14*])c([14*])o1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', ... |
CCN(c1ccc(-c2c(C)oc(C)c2C(=O)O)cc1NC(=O)Nc1cccc(C)c1)C1CCCCC1 | {
"ESOL (logS)": -12.238647000000004,
"LogP": 7.373060000000006,
"Molecular Weight": 489.6160000000003,
"QED": 0.32192727612286576
} | C29H35N3O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1c(C)oc(C)c1[16*]', '[6*]C(=O)O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N([5*])[5*... |
CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1cc2ccccc2o1 | {
"ESOL (logS)": -4.724145399999999,
"LogP": 1.8749799999999992,
"Molecular Weight": 324.34000000000003,
"QED": 0.7937279924751381
} | C17H16N4O3 | ['[4*]C([8*])C', '[5*]N[5*]', '[14*]c1c(C#N)c(=O)n(C)c(=O)n1C', '[14*]c1cc2ccccc2o1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1c(C#N)c(=O)n(C)c(=O)n1C', ['5', '14']], ['[4*]C([8*])C', '[14*]c1cc2ccccc2o1', ['8', '14']]] |
COCc1ccccc1C(=O)N1CCN(C(=O)CO)CC1 | {
"ESOL (logS)": -4.351588,
"LogP": 0.10969999999999996,
"Molecular Weight": 292.335,
"QED": 0.8549177568918945
} | C15H20N2O4 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CO'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CO', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2 | {
"ESOL (logS)": -9.541176000000004,
"LogP": 5.057800000000004,
"Molecular Weight": 398.51000000000016,
"QED": 0.4933264200086955
} | C25H26N4O | ['[3*]OC', '[4*]C[8*]', '[9*]n1c([14*])cc2ccccc21', '[14*]c1nc([14*])c2c(n1)CCCC2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c(n1)CCCC2', ['5', '14']], ['[4*]C[8*]', '[9*]n1c([14*])cc2ccccc21', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c([14*])cc2ccccc21', '[14*]c1nc([14*])c2c(n1)CCCC2', ['9', '14']]] |
CC(C)(C)OC(=O)NCC1CCC(C(=O)[O-])CC1 | {
"ESOL (logS)": -3.9916583999999995,
"LogP": 1.0674,
"Molecular Weight": 256.32199999999995,
"QED": 0.8188080261699257
} | C13H22NO4- | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC([15*])CC1', '[6*]C(=O)[O-]'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)[O-]', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
Cn1c(=O)c2c(-c3ccc(F)cc3)n(CCCO)cc2n(C)c1=O | {
"ESOL (logS)": -5.1654874,
"LogP": 1.2271999999999998,
"Molecular Weight": 331.34700000000004,
"QED": 0.7816419614481489
} | C17H18FN3O3 | ['[9*]n1cc2c(c1[14*])c(=O)n(C)c(=O)n2C', '[16*]c1ccc(F)cc1', '[8*]CCCO'] | [['[8*]CCCO', '[9*]n1cc2c(c1[14*])c(=O)n(C)c(=O)n2C', ['8', '9']], ['[9*]n1cc2c(c1[14*])c(=O)n(C)c(=O)n2C', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1cc(F)ccc1N1CCN(Cc2cccn2C)CC1 | {
"ESOL (logS)": -5.988812200000001,
"LogP": 2.495000000000001,
"Molecular Weight": 303.3810000000001,
"QED": 0.8655622260318742
} | C17H22FN3O | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cccn1C'] | [['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1cccn1C', ['8', '14']]] |
CCC(NC(=O)NC(C)CC(O)c1ccco1)c1cccs1 | {
"ESOL (logS)": -8.827334,
"LogP": 3.603600000000002,
"Molecular Weight": 322.43,
"QED": 0.7288427894812333
} | C16H22N2O3S | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)CC([8*])O', '[14*]c1ccco1', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC', '[14*]c1cccs1', ['8', '14']], ['[4*]C(C)CC([8*])O', '[14*]c1ccco1', ['8', '14']]] |
CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc3c(cc2N1C)C(C)(C)CCC3 | {
"ESOL (logS)": -4.886428800000002,
"LogP": 2.794500000000001,
"Molecular Weight": 344.4990000000002,
"QED": 0.8673334023597797
} | C21H32N2O2 | ['[8*]C(C)C', '[13*][C@@H]1Cc2cc3c(cc2N(C)[C@@H]([13*])C(=O)N1)C(C)(C)CCC3', '[8*]CO'] | [['[8*]C(C)C', '[13*][C@@H]1Cc2cc3c(cc2N(C)[C@@H]([13*])C(=O)N1)C(C)(C)CCC3', ['8', '13']], ['[8*]CO', '[13*][C@@H]1Cc2cc3c(cc2N(C)[C@@H]([13*])C(=O)N1)C(C)(C)CCC3', ['8', '13']]] |
CCc1ccc(C(=O)Nc2cnn(CC3CC3)c2)cc1 | {
"ESOL (logS)": -6.903871600000001,
"LogP": 3.107800000000002,
"Molecular Weight": 269.34799999999996,
"QED": 0.9062271848480522
} | C16H19N3O | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
OB(O)c1ccc(SCc2ccccc2)nc1 | {
"ESOL (logS)": -4.5875254,
"LogP": 1.0536999999999996,
"Molecular Weight": 245.112,
"QED": 0.624170802445794
} | C12H12BNO2S | ['[14*]c1ccc(B(O)O)cn1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccc(B(O)O)cn1', ['11', '14']]] |
Cc1noc(C)c1Cn1nnc(CO)c1-c1ccccc1 | {
"ESOL (logS)": -5.4178180000000005,
"LogP": 2.09054,
"Molecular Weight": 284.319,
"QED": 0.7934679617501371
} | C15H16N4O2 | ['[16*]c1c(C)noc1C', '[8*]C[8*]', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1nnc([14*])c1[14*]', ['8', '9']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CCNC(=O)Nc1cccc(NC(=O)c2sc(C)cc2OC)c1 | {
"ESOL (logS)": -7.324217200000002,
"LogP": 3.458820000000002,
"Molecular Weight": 333.41300000000007,
"QED": 0.7837847540835206
} | C16H19N3O3S | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc(C)cc1[16*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1sc(C)cc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']... |
CCc1noc(C)c1C(=O)NC1CCCCC1C | {
"ESOL (logS)": -5.146090000000001,
"LogP": 2.8539200000000013,
"Molecular Weight": 250.34199999999996,
"QED": 0.8970626728771074
} | C14H22N2O2 | ['[8*]CC', '[14*]c1noc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1noc(C)c1[16*]', ['8', '14']]] |
CCC(C)C(=O)N1CCN(CC(=O)Nc2cc(C)on2)CC1 | {
"ESOL (logS)": -5.7564150000000005,
"LogP": 1.1118199999999994,
"Molecular Weight": 308.38200000000006,
"QED": 0.8813777320579421
} | C15H24N4O3 | ['[1*]C(=O)C(C)CC', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C(C)CC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']]] |
Cc1cc(NC(=O)Cn2ccc(C(F)(F)F)n2)n(C)n1 | {
"ESOL (logS)": -4.441906599999999,
"LogP": 1.5825199999999997,
"Molecular Weight": 287.245,
"QED": 0.9318509083231548
} | C11H12F3N5O | ['[14*]c1cc(C)nn1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1ccc([14*])n1', ['8', '14']]] |
COc1cc(/C(C)=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)ccc1O | {
"ESOL (logS)": -8.174294800000002,
"LogP": 3.1771000000000025,
"Molecular Weight": 390.4390000000001,
"QED": 0.4453408602237784
} | C23H22N2O4 | ['[3*]OC', '[8*]C([8*])(O)C(=O)N/N=C(\\C)c1ccc(O)c([16*])c1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]OC', '[8*]C([8*])(O)C(=O)N/N=C(\\C)c1ccc(O)c([16*])c1', ['3', '16']], ['[8*]C([8*])(O)C(=O)N/N=C(\\C)c1ccc(O)c([16*])c1', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])(O)C(=O)N/N=C(\\C)c1ccc(O)c([16*])c1', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(C(=O)NCC(c2cccnc2)N2CCN(C)CC2)cc(OC)c1OC | {
"ESOL (logS)": -8.952254200000002,
"LogP": 1.8258999999999999,
"Molecular Weight": 414.5060000000003,
"QED": 0.706188345067055
} | C22H30N4O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[16*]c1cccnc1', '[5*]N1CCN(C)CC1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCN(C)CC1',... |
COc1cc(CSc2nnc(C)n2N)ccc1SC | {
"ESOL (logS)": -6.313375800000001,
"LogP": 2.3231200000000003,
"Molecular Weight": 296.42100000000005,
"QED": 0.6745330012692905
} | C12H16N4OS2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc(C)n1N', '[11*]SC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)n1N', ['11', '14']], ['[11*]SC', '[16*]c1ccc([16*])c([16*])c1', ['11', '16']]] |
CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C(=O)OCC)c1C | {
"ESOL (logS)": -13.900889200000005,
"LogP": 6.1258600000000065,
"Molecular Weight": 547.6770000000001,
"QED": 0.185834244542095
} | C30H33N3O5S | ['[8*]CCC', '[7*]=Cc1cc(C)n([9*])c1C', '[1*]C(=O)C(=[7*])C#N', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1sc(C)c([16*])c1[16*]', '[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C(=[7*])C#N', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc(C)c([16*])c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc(C)c([16*]... |
Cc1ccc2oc(C(=O)N3CCC(C(N)=O)C3)cc2c1 | {
"ESOL (logS)": -3.8081153999999997,
"LogP": 1.68862,
"Molecular Weight": 272.304,
"QED": 0.9033428536691706
} | C15H16N2O3 | ['[14*]c1cc2cc(C)ccc2o1', '[1*]C([6*])=O', '[5*]N1CCC([15*])C1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc(C)ccc2o1', ['6', '14']], ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', ['6', '15']]] |
N#Cc1ccccc1NC(=O)c1cccc2ncccc12 | {
"ESOL (logS)": -4.866460400000001,
"LogP": 3.358780000000001,
"Molecular Weight": 273.295,
"QED": 0.7781668484566182
} | C17H11N3O | ['[16*]c1ccccc1C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2ncccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2ncccc12', ['6', '16']]] |
Cc1cc(C)n(C[C@H](C)CNC(=O)NCc2sccc2C)n1 | {
"ESOL (logS)": -7.764241200000001,
"LogP": 3.0053600000000014,
"Molecular Weight": 320.46200000000005,
"QED": 0.8593699978627986
} | C16H24N4OS | ['[9*]n1nc(C)cc1C', '[4*]C[C@@H](C)C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1sccc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](C)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1sccc1C', ['8', '14']]] |
NC(=O)c1nnn(Cc2ccc(F)cc2)c1N | {
"ESOL (logS)": -3.148734399999999,
"LogP": 0.1465999999999995,
"Molecular Weight": 235.222,
"QED": 0.790128356894614
} | C10H10FN5O | ['[6*]C(N)=O', '[9*]n1nnc([14*])c1N', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[6*]C(N)=O', '[9*]n1nnc([14*])c1N', ['6', '14']], ['[8*]C[8*]', '[9*]n1nnc([14*])c1N', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCOc1cccc(C[NH+](C)CC(=O)Nc2ccc(Br)cn2)c1O | {
"ESOL (logS)": -8.0178514,
"LogP": 1.6017999999999994,
"Molecular Weight": 395.27700000000004,
"QED": 0.666010503788839
} | C17H21BrN3O3+ | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1O', '[4*]C[8*]', '[5*][NH+]([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ccc(Br)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1O', ['3', '16']], ['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(Br)cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1O... |
CN(Cc1cccc2cnccc12)C(=O)C1CC2C=CC1C2 | {
"ESOL (logS)": -5.886170400000001,
"LogP": 3.405400000000002,
"Molecular Weight": 292.382,
"QED": 0.8123007278091097
} | C19H20N2O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc2cnccc12', '[1*]C([6*])=O', '[15*]C1CC2C=CC1C2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC2C=CC1C2', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc2cnccc12', ['8', '16']]] |
COC(C(=O)NN)c1ccccc1 | {
"ESOL (logS)": -3.0766033999999998,
"LogP": 0.36399999999999977,
"Molecular Weight": 180.20700000000002,
"QED": 0.4008858150786427
} | C9H12N2O2 | ['[3*]OC', '[4*]C([8*])C(=O)NN', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]C([8*])C(=O)NN', ['3', '4']], ['[4*]C([8*])C(=O)NN', '[16*]c1ccccc1', ['8', '16']]] |
CCCNC(=O)CSC1=NS(=O)(=O)c2ccc(C)cc2N1 | {
"ESOL (logS)": -5.4545828,
"LogP": 1.72462,
"Molecular Weight": 327.43100000000004,
"QED": 0.8790785475406935
} | C13H17N3O3S2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]SC1=NS(=O)(=O)c2ccc(C)cc2N1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]SC1=NS(=O)(=O)c2ccc(C)cc2N1', ['4', '11']]] |
CCOc1cccc2cc(CC(=O)c3ccc(N)cc3)oc12 | {
"ESOL (logS)": -7.459728600000001,
"LogP": 3.839100000000002,
"Molecular Weight": 295.33799999999997,
"QED": 0.5734603179632591
} | C18H17NO3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1cc2cccc([16*])c2o1', '[6*]C(=O)C[8*]', '[16*]c1ccc(N)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2cccc([16*])c2o1', ['3', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc(N)cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[14*]c1cc2cccc([16*])c2o1', ['8', '14']]] |
OC1CCN(CCCCOc2ccccc2/C=C/c2ccccc2)CC1 | {
"ESOL (logS)": -10.493039000000003,
"LogP": 4.472700000000004,
"Molecular Weight": 351.4900000000001,
"QED": 0.5624099188852558
} | C23H29NO2 | ['[5*]N1CCC(O)CC1', '[4*]CCCC[4*]', '[3*]O[3*]', '[7*]=Cc1ccccc1[16*]', '[7*]=Cc1ccccc1'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCC(O)CC1', ['4', '5']], ['[7*]=Cc1ccccc1[16*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
CCNc1n[nH]c2c(F)c(NC(=O)N[C@H](C)c3ccccc3)ncc12 | {
"ESOL (logS)": -7.283988600000002,
"LogP": 3.411500000000002,
"Molecular Weight": 342.37800000000004,
"QED": 0.571353872237375
} | C17H19FN6O | ['[4*]CC', '[5*]N[5*]', '[14*]c1ncc2c([14*])n[nH]c2c1F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2c([14*])n[nH]c2c1F', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc2c([14*])n[nH]c2c1F', ['5', '14']], ['[4*][C@@H]([8*])C', '[... |
C[C@@H](C(=O)NC[C@@H]1CCCc2ccccc21)n1c(=O)oc2ccccc21 | {
"ESOL (logS)": -6.7794256000000015,
"LogP": 3.3918000000000017,
"Molecular Weight": 350.4180000000001,
"QED": 0.7843262790647559
} | C21H22N2O3 | ['[1*]C(=O)[C@@H]([8*])C', '[5*]N[5*]', '[4*]C[C@@H]1CCCc2ccccc21', '[9*]n1c(=O)oc2ccccc21'] | [['[1*]C(=O)[C@@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]1CCCc2ccccc21', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([8*])C', '[9*]n1c(=O)oc2ccccc21', ['8', '9']]] |
COC(=O)c1cnc(I)n1C | {
"ESOL (logS)": -2.4765546,
"LogP": 0.8112999999999999,
"Molecular Weight": 266.038,
"QED": 0.557809754977849
} | C6H7IN2O2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cnc(I)n1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1cnc(I)n1C', ['6', '14']]] |
CC(C(=O)Nc1ccccc1S(C)(=O)=O)N1CCOC(C)(C)C1 | {
"ESOL (logS)": -5.477336000000001,
"LogP": 1.5279,
"Molecular Weight": 340.4450000000001,
"QED": 0.8994533893505651
} | C16H24N2O4S | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccccc1S(C)(=O)=O', '[5*]N1CCOC(C)(C)C1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCOC(C)(C)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1S(C)(=O)=O', ['5', '16']]] |
CCOc1ccc(N2C(=O)CC(C(=O)OC)=C2C)cc1 | {
"ESOL (logS)": -5.672354799999999,
"LogP": 2.269,
"Molecular Weight": 275.3039999999999,
"QED": 0.7909315418354022
} | C15H17NO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C1=C(C)N([10*])C(=O)C1', '[3*]OC'] | [['[1*]C(=O)C1=C(C)N([10*])C(=O)C1', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C1=C(C)N([10*])C(=O)C1', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CCCCCOc1ccc(-c2[nH]nc(C)c2CO)cc1 | {
"ESOL (logS)": -8.562301399999999,
"LogP": 3.4464200000000016,
"Molecular Weight": 274.364,
"QED": 0.7602671527882287
} | C16H22N2O2 | ['[4*]CCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1[nH]nc(C)c1[16*]', '[8*]CO'] | [['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CO', '[14*]c1[nH]nc(C)c1[16*]', ['8', '16']], ['[14*]c1[nH]nc(C)c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=S(=O)(CCOc1ccccc1)c1ncccc1Cl | {
"ESOL (logS)": -6.7523816000000005,
"LogP": 2.5877000000000008,
"Molecular Weight": 297.76300000000003,
"QED": 0.8509892717430805
} | C13H12ClNO3S | ['[4*]CCS(=O)(=O)c1ncccc1Cl', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCS(=O)(=O)c1ncccc1Cl', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
CC(Sc1nc(N)cc(N)n1)C(=O)Nc1cccc(Cl)c1 | {
"ESOL (logS)": -5.734246800000001,
"LogP": 2.4137000000000004,
"Molecular Weight": 323.8090000000001,
"QED": 0.5889081781497842
} | C13H14ClN5OS | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nc(N)cc(N)n1', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(N)cc(N)n1', ['11', '14']]] |
CCCCCCCC[n+]1c(-c2ccc(F)cc2)cn2cccnc21.[O-][Cl+3]([O-])([O-])[O-] | {
"ESOL (logS)": -8.024917600000002,
"LogP": 0.03240000000000065,
"Molecular Weight": 425.88800000000015,
"QED": 0.3729808479427784
} | C20H25ClFN3O4 | ['[14*]c1cn2cccnc2[n+]1CCCCCCCC', '[16*]c1ccc(F)cc1', '[O-][Cl+3]([O-])([O-])[O-]'] | [['[14*]c1cn2cccnc2[n+]1CCCCCCCC', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1ccc2cccc(CCNC(=O)/C(C)=C(\C)C(=O)O)c2c1 | {
"ESOL (logS)": -7.824459,
"LogP": 2.9281000000000006,
"Molecular Weight": 327.38,
"QED": 0.7999953636637414
} | C19H21NO4 | ['[3*]OC', '[16*]c1ccc2cccc([16*])c2c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C(=[7*])C', '[7*]=C(C)C(=O)O'] | [['[1*]C(=O)C(=[7*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2cccc([16*])c2c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(=[7*])C', '[7*]=C(C)C(=O)O', ['7', '7']], ['[4*]CC[8*]', '[16*]c1ccc2cccc([16*])c2c1', ['8', '16']]] |
O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2OP1(=S)c1ccccc1 | {
"ESOL (logS)": -7.286076400000002,
"LogP": 4.562700000000003,
"Molecular Weight": 421.8670000000001,
"QED": 0.5813991625369951
} | C18H13ClNO3PS2 | ['O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2OP1(=S)c1ccccc1'] | [] |
CN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)C1CCCCC1 | {
"ESOL (logS)": -6.052571800000001,
"LogP": 2.4057000000000004,
"Molecular Weight": 333.3840000000002,
"QED": 0.7918173864941275
} | C18H23NO5 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']]] |
CCN(CC)CC#CCOC(=O)C(CO)c1ccccc1.O=C(O)C(Oc1ccccc1)C(Oc1ccccc1)C(=O)O | {
"ESOL (logS)": -15.474344400000001,
"LogP": 3.7017000000000015,
"Molecular Weight": 591.6570000000003,
"QED": 0.18759406920584404
} | C33H37NO9 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC#CC[4*]', '[3*]O[3*]', '[1*]C(=O)C([8*])CO', '[16*]c1ccccc1', '[4*]C(C(=O)O)C([4*])C(=O)O', '[3*]O[3*]', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])CO', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C(=O)O)C([4*])C(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]C(C(=O)O)C([4*])C(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC', '[5*]N([5*]... |
CCCn1c(C)nnc1SC(C)c1nc(Cc2ccccc2)no1 | {
"ESOL (logS)": -9.096307800000002,
"LogP": 3.8236200000000027,
"Molecular Weight": 343.456,
"QED": 0.6074018633347548
} | C17H21N5OS | ['[8*]CCC', '[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C([8*])C', '[11*]S[11*]', ['4', '11']], ['[8*]CCC', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
Cc1ccc(SCC(=O)N(C)Cc2cccc(C#N)c2)cc1 | {
"ESOL (logS)": -7.545578400000002,
"LogP": 3.6174000000000026,
"Molecular Weight": 310.422,
"QED": 0.7923413123555795
} | C18H18N2OS | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.