smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=c1c2c(Nc3ccccc3)n[nH]c2ncn1-c1nc2ccccc2s1 | {
"ESOL (logS)": -5.881615400000001,
"LogP": 3.4621000000000013,
"Molecular Weight": 360.4020000000001,
"QED": 0.5143021805980947
} | C18H12N6OS | ['[9*]n1cnc2[nH]nc([14*])c2c1=O', '[5*]N[5*]', '[16*]c1ccccc1', '[14*]c1nc2ccccc2s1'] | [['[5*]N[5*]', '[9*]n1cnc2[nH]nc([14*])c2c1=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[9*]n1cnc2[nH]nc([14*])c2c1=O', '[14*]c1nc2ccccc2s1', ['9', '14']]] |
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@]1(c2ccccn2)C[C@H](O)[C@H](O)C1 | {
"ESOL (logS)": -8.5984542,
"LogP": 3.03582,
"Molecular Weight": 494.4980000000002,
"QED": 0.3803357188787878
} | C26H24F2N4O4 | ['[14*]c1c(C)nc2c([16*])cccn12', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(F)cccc1F', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])C[C@@H](O)[C@@H](O)C1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1c(C)nc2c([16*])cccn12', ['3', '16']], ['[15*]C1([15*])C[C@@H](O)[C@@H](O)C1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c(C)nc2c([16*])cccn12', ['6', '14']], ['[4*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16'... |
O=C(CC1OC(=O)c2ccccc21)NC1CCOc2ccccc21 | {
"ESOL (logS)": -5.579523600000001,
"LogP": 2.9282000000000012,
"Molecular Weight": 323.34800000000007,
"QED": 0.8822040104838752
} | C19H17NO4 | ['[1*]C(=O)CC1OC(=O)c2ccccc21', '[5*]NC1CCOc2ccccc21'] | [['[1*]C(=O)CC1OC(=O)c2ccccc21', '[5*]NC1CCOc2ccccc21', ['1', '5']]] |
CCCC(O)(CCC)[C@H](Cc1c[nH]c2ccccc12)NCc1c2ccccc2cc2ccccc12 | {
"ESOL (logS)": -14.519943600000005,
"LogP": 7.506500000000007,
"Molecular Weight": 464.6530000000002,
"QED": 0.1873422865896914
} | C32H36N2O | ['[4*][C@@H](C[8*])C(O)(CCC)CCC', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c2ccccc2cc2ccccc12'] | [['[4*][C@@H](C[8*])C(O)(CCC)CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(O)(CCC)CCC', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1c2ccccc2cc2ccccc12', ['8', '16']]] |
CCOC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 | {
"ESOL (logS)": -4.121367000000001,
"LogP": 2.1229999999999998,
"Molecular Weight": 289.33500000000015,
"QED": 0.9205145088861868
} | C15H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[9*]n1c(=O)[nH]c2ccccc21'] | [['[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']], ['[9*]n1c(=O)[nH]c2ccccc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
Cc1cc2c(=O)n(NC(=O)c3cnn(C)c3)c(C)nc2s1 | {
"ESOL (logS)": -3.4238625999999996,
"LogP": 1.1922399999999997,
"Molecular Weight": 303.34700000000004,
"QED": 0.7707956102294494
} | C13H13N5O2S | ['[6*]C(=O)Nn1c(C)nc2sc(C)cc2c1=O', '[16*]c1cnn(C)c1'] | [['[6*]C(=O)Nn1c(C)nc2sc(C)cc2c1=O', '[16*]c1cnn(C)c1', ['6', '16']]] |
COc1ccccc1CCCNCC(O)COc1cccc2[nH]c3ccccc3c12 | {
"ESOL (logS)": -11.989796000000002,
"LogP": 4.291800000000003,
"Molecular Weight": 404.51000000000005,
"QED": 0.345049516883828
} | C25H28N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CCC[8*]', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2[nH]c3ccccc3c12'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2[nH]c3ccccc3c12', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(C1CC1)N1CC2COCC2(COCc2ccncc2)C1 | {
"ESOL (logS)": -6.0851348,
"LogP": 1.4831999999999996,
"Molecular Weight": 302.374,
"QED": 0.8266099055033236
} | C17H22N2O3 | ['[1*]C([6*])=O', '[15*]C1CC1', '[5*]N1CC2COCC2([15*])C1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CC2COCC2([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[5*]N1CC2COCC2([15*])C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCC1(C)NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O | {
"ESOL (logS)": -4.4802333999999995,
"LogP": 0.6420199999999999,
"Molecular Weight": 280.28400000000005,
"QED": 0.7874997194053505
} | C12H16N4O4 | ['[8*]CC', '[10*]N1C(=O)NC([13*])(C)C1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])(C)C1=O', ['8', '10']], ['[8*]CC', '[10*]N1C(=O)NC([13*])(C)C1=O', ['8', '13']]] |
COCc1cccc(NC(=O)c2cccc(C(N)=O)c2)c1 | {
"ESOL (logS)": -6.348799,
"LogP": 2.1841999999999997,
"Molecular Weight": 284.315,
"QED": 0.8825960051756035
} | C16H16N2O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1c2[nH]c3ccccc3c2cc[n+]1CCCc1ccccc1.[Br-] | {
"ESOL (logS)": -6.077071999999999,
"LogP": 1.5538199999999993,
"Molecular Weight": 381.31699999999995,
"QED": 0.5180064464726128
} | C21H21BrN2 | ['[8*]CCC[n+]1ccc2c([nH]c3ccccc32)c1C', '[16*]c1ccccc1', '[Br-]'] | [['[8*]CCC[n+]1ccc2c([nH]c3ccccc32)c1C', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccc(Cc2cc3c(cc2Cl)O[C@@H]2[C@H]3O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 | {
"ESOL (logS)": -6.882579400000001,
"LogP": 2.2444999999999995,
"Molecular Weight": 406.8620000000001,
"QED": 0.7054545346668355
} | C21H23ClO6 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*][C@H]1O[C@H]2c3cc([16*])c(Cl)cc3O[C@H]2[C@@H](O)[C@@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CO', '[13*][C@H]1O[C@H]2c3cc([16*])c(Cl)cc3O[C@H]2[C@@H](O)[C@@H]1O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[13*][C@H]1O[C@H]2c3cc([16*])c(Cl)cc3O[C@H]2[C@@H](O)[C@@H]1O', ['8', '16... |
COc1ccnc(NC(=O)C2CCC(F)(F)CC2)c1 | {
"ESOL (logS)": -5.269875800000001,
"LogP": 2.8542000000000014,
"Molecular Weight": 270.27899999999994,
"QED": 0.9184317251603357
} | C13H16F2N2O2 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC(F)(F)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCC(F)(F)CC1', ['6', '15']]] |
CNC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1 | {
"ESOL (logS)": -5.608131000000004,
"LogP": 3.1715000000000018,
"Molecular Weight": 454.53000000000026,
"QED": 0.4563838007713655
} | C27H26N4O3 | ['[5*]NC', '[4*]C[8*]', '[13*][C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1'] | [['[4*]C[8*]', '[5*]NC', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1', ['8', '13']]] |
NCC(N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)C(N)CN)cc1C2=O | {
"ESOL (logS)": -7.504477600000006,
"LogP": -2.856599999999995,
"Molecular Weight": 524.5380000000004,
"QED": 0.13453377841936118
} | C24H28N8O6 | ['[1*]C(=O)C(N)CN', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)c1ccc([16*])cc1C2=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C(N)CN'] | [['[1*]C(=O)C(N)CN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(N)CN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)c1ccc([16*]... |
COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCC2)cc1 | {
"ESOL (logS)": -7.605318600000002,
"LogP": 3.4529000000000023,
"Molecular Weight": 347.4180000000002,
"QED": 0.7101168183171318
} | C21H21N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cc([16*])c([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N1CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '1... |
O=S(=O)(c1cccc(F)c1)N(Cc1ccsc1)C1CC1 | {
"ESOL (logS)": -7.314213600000002,
"LogP": 3.2405000000000017,
"Molecular Weight": 311.4030000000001,
"QED": 0.8498704780891806
} | C14H14FNO2S2 | ['[12*]S(=O)(=O)c1cccc(F)c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CC(C)NC(=O)c1cccc(-c2noc(-c3cccs3)n2)c1 | {
"ESOL (logS)": -6.6170474000000015,
"LogP": 3.6033000000000017,
"Molecular Weight": 313.382,
"QED": 0.7987688703518756
} | C16H15N3O2S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1sc(=O)n(CC(=O)NCC(F)(F)F)c1C | {
"ESOL (logS)": -4.1524502,
"LogP": 1.2051399999999999,
"Molecular Weight": 268.26,
"QED": 0.895356007165784
} | C9H11F3N2O2S | ['[9*]n1c(C)c(C)sc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c(C)sc1=O', ['8', '9']]] |
COc1ccccc1C(=O)NCCc1n[nH]c(-c2ccccc2)n1 | {
"ESOL (logS)": -7.427945599999999,
"LogP": 2.4528,
"Molecular Weight": 322.368,
"QED": 0.7303810058421455
} | C18H18N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(C)cc(N2CCn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 | {
"ESOL (logS)": -2.7991982,
"LogP": 1.1918399999999998,
"Molecular Weight": 311.345,
"QED": 0.7323075689716757
} | C16H17N5O2 | ['[16*]c1cc(C)cc(C)c1', '[5*]N1CCn2c1nc1c2c(=O)[nH]c(=O)n1C'] | [['[5*]N1CCn2c1nc1c2c(=O)[nH]c(=O)n1C', '[16*]c1cc(C)cc(C)c1', ['5', '16']]] |
CCn1c(SCc2cccc(C)c2)nnc1-c1cnn(C)c1 | {
"ESOL (logS)": -7.165774600000001,
"LogP": 3.299220000000001,
"Molecular Weight": 313.43,
"QED": 0.6781707207971757
} | C16H19N5S | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc(C)c1', '[16*]c1cnn(C)c1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1cnn(C)c1', ['14', '16']]] |
COCCNC(=O)CNc1cccc(C(=O)N2CCCCCC2)c1 | {
"ESOL (logS)": -7.8739774,
"LogP": 1.877299999999999,
"Molecular Weight": 333.4320000000002,
"QED": 0.747583307068008
} | C18H27N3O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '1... |
Br.Br.CCCCCCNCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -16.155836000000004,
"LogP": 6.428600000000008,
"Molecular Weight": 567.3900000000002,
"QED": 0.19668926678523896
} | C27H38Br2NP | ['Br', 'Br', '[4*]CCCCCC', '[5*]N[5*]', '[4*]CCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1'] | [['[4*]CCCCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1', '[5*]N[5*]', ['4', '5']]] |
Cc1ccc(/C=C(/C#N)C(=O)NC2CCCCC2)cc1 | {
"ESOL (logS)": -5.636899000000001,
"LogP": 3.350900000000002,
"Molecular Weight": 268.35999999999996,
"QED": 0.6748289622685911
} | C17H20N2O | ['[7*]=Cc1ccc(C)cc1', '[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[7*]=Cc1ccc(C)cc1', '[1*]C(=O)C(=[7*])C#N', ['7', '7']]] |
N#Cc1ccccc1COc1ccccc1-c1ccccc1 | {
"ESOL (logS)": -7.463841600000002,
"LogP": 4.804280000000004,
"Molecular Weight": 285.346,
"QED": 0.6891971414496516
} | C20H15NO | ['[16*]c1ccccc1C#N', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
Cc1c(C)c2ccc(O)c(CN3CCCC3)c2oc1=O | {
"ESOL (logS)": -4.3927396000000005,
"LogP": 2.711240000000001,
"Molecular Weight": 273.33199999999994,
"QED": 0.8547617410943131
} | C16H19NO3 | ['[16*]c1c(O)ccc2c(C)c(C)c(=O)oc12', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(O)ccc2c(C)c(C)c(=O)oc12', ['8', '16']]] |
Cc1cn(C)nc1C(=O)Nc1nnc(-c2ccccc2Cl)o1 | {
"ESOL (logS)": -5.259021800000001,
"LogP": 2.6842200000000007,
"Molecular Weight": 317.7360000000001,
"QED": 0.8022946064277386
} | C14H12ClN5O2 | ['[14*]c1nn(C)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1C', ['6', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CN(CC(=O)Nc1cc(Cl)c(N)c(Cl)c1)c1cnccn1 | {
"ESOL (logS)": -5.8978744,
"LogP": 2.4405,
"Molecular Weight": 326.187,
"QED": 0.8432601532697547
} | C13H13Cl2N5O | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(Cl)c(N)c(Cl)c1', '[14*]c1cnccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cnccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(Cl)c(N)c(Cl)c1', ['5', '16']]] |
Clc1ccc([C@@]23CNC[C@@H]2[C@H]3c2ccccc2)cc1Cl | {
"ESOL (logS)": -5.750404000000001,
"LogP": 4.248000000000003,
"Molecular Weight": 304.22,
"QED": 0.8744440231008692
} | C17H15Cl2N | ['[16*]c1ccc(Cl)c(Cl)c1', '[15*][C@@H]1[C@H]2CNC[C@@]12[15*]', '[16*]c1ccccc1'] | [['[15*][C@@H]1[C@H]2CNC[C@@]12[15*]', '[16*]c1ccc(Cl)c(Cl)c1', ['15', '16']], ['[15*][C@@H]1[C@H]2CNC[C@@]12[15*]', '[16*]c1ccccc1', ['15', '16']]] |
COCCCn1cc(CN2CC(N3CCN(Cc4cccc(C)c4)CC3)CS2(=O)=O)nn1 | {
"ESOL (logS)": -9.441780600000001,
"LogP": 0.9548200000000013,
"Molecular Weight": 462.62000000000023,
"QED": 0.5133181941357652
} | C22H34N6O3S | ['[3*]OC', '[4*]CCC[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[5*]N1CC([15*])CS1(=O)=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc(C)c1'] | [['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CC([15*])CS1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[5*]N1CC([15*])CS1(=O)=O', ['5', '15']], ['[4*]CCC[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[4*]C[8*... |
Cc1c(C(=O)Nc2ccccc2F)nnn1-c1ccc(F)cc1 | {
"ESOL (logS)": -5.635547600000001,
"LogP": 3.1062200000000013,
"Molecular Weight": 314.295,
"QED": 0.8078739753224367
} | C16H12F2N4O | ['[9*]n1nnc([14*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1F', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[9*]n1nnc([14*])c1C', '[16*]c1ccc(F)cc1', ['9', '16']]] |
Cn1c(=O)c2c(cc(-c3ccc4ccccc4c3)n2O)n(C)c1=O | {
"ESOL (logS)": -3.4308892,
"LogP": 2.0961999999999996,
"Molecular Weight": 321.33600000000007,
"QED": 0.5458897372106951
} | C18H15N3O3 | ['[14*]c1cc2c(c(=O)n(C)c(=O)n2C)n1O', '[16*]c1ccc2ccccc2c1'] | [['[14*]c1cc2c(c(=O)n(C)c(=O)n2C)n1O', '[16*]c1ccc2ccccc2c1', ['14', '16']]] |
O=C(Nc1ccc(-n2cncn2)nc1)N1CCC1c1ccccc1 | {
"ESOL (logS)": -5.3141632,
"LogP": 2.6412000000000004,
"Molecular Weight": 320.356,
"QED": 0.8047057748939624
} | C17H16N6O | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[9*]n1cncn1', '[5*]N1CCC1[13*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[9*]n1cncn1', '[14*]c1ccc([16*])cn1', ['9', '14']], ['[5*]N1CCC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
O=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)c1cccc2ccccc12 | {
"ESOL (logS)": -10.228505600000005,
"LogP": 5.393500000000006,
"Molecular Weight": 464.6130000000003,
"QED": 0.4020883231982439
} | C30H32N4O | ['[6*]C(=O)NN1CC=C(c2ccc3[nH]cc([16*])c3c2)CC1', '[4*]CC[8*]', '[5*]N1CCCC1', '[16*]c1cccc2ccccc12'] | [['[4*]CC[8*]', '[5*]N1CCCC1', ['4', '5']], ['[6*]C(=O)NN1CC=C(c2ccc3[nH]cc([16*])c3c2)CC1', '[16*]c1cccc2ccccc12', ['6', '16']], ['[4*]CC[8*]', '[6*]C(=O)NN1CC=C(c2ccc3[nH]cc([16*])c3c2)CC1', ['8', '16']]] |
COc1cc(N)ccc1NC(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -5.1071066,
"LogP": 2.838120000000001,
"Molecular Weight": 256.305,
"QED": 0.8298528902690306
} | C15H16N2O2 | ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
Cc1nc(C2CCCN(C(=O)c3ccnc(N(C)C)c3)C2)sc1C | {
"ESOL (logS)": -5.907467000000002,
"LogP": 3.2407400000000024,
"Molecular Weight": 344.4840000000001,
"QED": 0.8575720516320766
} | C18H24N4OS | ['[14*]c1nc(C)c(C)s1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[14*]c1nc(C)c(C)s1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1 | {
"ESOL (logS)": -5.894192400000001,
"LogP": 2.0788200000000003,
"Molecular Weight": 330.40900000000005,
"QED": 0.9331983352810589
} | C17H18N2O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1', ['10', '16']]] |
CC(C)CNC(=O)CN1C(=O)C(C)Oc2c(N)cccc21 | {
"ESOL (logS)": -4.9379631999999996,
"LogP": 1.1549000000000003,
"Molecular Weight": 291.351,
"QED": 0.815131568205916
} | C15H21N3O3 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)C(C)Oc2c(N)cccc21'] | [['[1*]C(=O)CN1C(=O)C(C)Oc2c(N)cccc21', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']]] |
CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(=O)CO)C[C@@H]43)cc2)C(=O)O1 | {
"ESOL (logS)": -5.589695800000001,
"LogP": 0.3119999999999999,
"Molecular Weight": 373.40900000000016,
"QED": 0.7740835889222841
} | C19H23N3O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])cc1', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', '[1*]C(=O)CO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CO', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', '[... |
CCCN(C)C(=O)CCc1c(C)nn(-c2ccc(F)cc2)c1C | {
"ESOL (logS)": -8.2103508,
"LogP": 3.429240000000002,
"Molecular Weight": 317.408,
"QED": 0.8184683500577948
} | C18H24FN3O | ['[4*]CCC', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[9*]n1nc(C)c([16*])c1C', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccc(F)cc1', ['9', '16']]] |
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=N\O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -8.125703200000007,
"LogP": 6.618000000000008,
"Molecular Weight": 499.7360000000003,
"QED": 0.19368216450136866
} | C31H49NO4 | ['[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)C/C(=N\\O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)C/C(=N\\O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
CC(=O)c1ccc(NC(=O)C(C)Oc2cccc(C#N)c2)cc1 | {
"ESOL (logS)": -7.1168238000000015,
"LogP": 3.1668800000000017,
"Molecular Weight": 308.337,
"QED": 0.8604160207512157
} | C18H16N2O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C#N)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCCc1cc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)sc1C | {
"ESOL (logS)": -7.4055146,
"LogP": 2.0454199999999996,
"Molecular Weight": 349.5000000000001,
"QED": 0.8550916829489733
} | C18H27N3O2S | ['[8*]CCC', '[14*]c1cc([16*])c(C)s1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[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*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([16*])c(C)s1', ['8', '16']]] |
COc1ccc2c(CCN)c(C(=O)O)[nH]c2c1 | {
"ESOL (logS)": -4.723198,
"LogP": 1.3759,
"Molecular Weight": 234.255,
"QED": 0.7451697371358258
} | C12H14N2O3 | ['[3*]OC', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', '[8*]CCN', '[6*]C(=O)O'] | [['[3*]OC', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', ['3', '16']], ['[6*]C(=O)O', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', ['6', '14']], ['[8*]CCN', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', ['8', '16']]] |
CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)NC3CCCc4ccccc43)o2)cc1 | {
"ESOL (logS)": -11.506649200000005,
"LogP": 5.247600000000005,
"Molecular Weight": 457.52600000000024,
"QED": 0.4513204209015366
} | C28H27NO5 | ['[8*]C(C#CC)CC(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]NC1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]NC1CCCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[8*]C(C#CC)CC(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CSC | {
"ESOL (logS)": -0.7761453999999999,
"LogP": 0.9792,
"Molecular Weight": 62.137,
"QED": 0.40281681078552906
} | C2H6S | ['CSC'] | [] |
CCn1nc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)cc1C(F)(F)F | {
"ESOL (logS)": -9.036550200000004,
"LogP": 4.334400000000003,
"Molecular Weight": 552.5610000000004,
"QED": 0.37992052408635807
} | C27H27F3N8O2 | ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1nc([14*])n2ccnc(N)c12', '[15*][C@@H]1CC[C@H]2CCC(=O)N2C1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[14*]c1nc([14*])n2ccnc(N)c12', '[15*][C@@H]1CC[C@H]2C... |
O=S(=O)(c1ccccc1F)N1CCN(c2ccccc2F)CC1 | {
"ESOL (logS)": -5.5196407999999995,
"LogP": 2.4757000000000007,
"Molecular Weight": 338.379,
"QED": 0.86324321609914
} | C16H16F2N2O2S | ['[12*]S(=O)(=O)c1ccccc1F', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']]] |
COc1cc(NC(=O)c2ccc(N(C)C)cc2)c(Cl)cc1NC(=O)c1ccccc1 | {
"ESOL (logS)": -9.611276000000004,
"LogP": 4.919200000000004,
"Molecular Weight": 423.90000000000015,
"QED": 0.5900088338767869
} | C23H22ClN3O3 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']],... |
Cc1ccc([C@H](C)NC(=O)CS(=O)(=O)[C@@H](C)[C@@H](C)O)cc1C | {
"ESOL (logS)": -6.9629514,
"LogP": 1.6647399999999999,
"Molecular Weight": 327.4460000000001,
"QED": 0.8322575320196057
} | C16H25NO4S | ['[16*]c1ccc(C)c(C)c1', '[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)[C@@H](C)[C@@H](C)O'] | [['[1*]C(=O)CS(=O)(=O)[C@@H](C)[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1ccc(C)c(C)c1', ['8', '16']]] |
Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2ccccn2)n1 | {
"ESOL (logS)": -9.841848200000001,
"LogP": 5.3743200000000035,
"Molecular Weight": 414.8430000000001,
"QED": 0.4589347567582689
} | C21H17ClF2N4O | ['[14*]c1nc2c([14*])nc(C)cc2o1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[4*]CC([8*])(F)F', '[14*]c1ccccn1'] | [['[4*]CC([8*])(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c([14*])nc(C)cc2o1', ['5', '14']], ['[8*]C[8*]', '[14*]c1nc2c([14*])nc(C)cc2o1', ['8', '14']], ['[4*]CC([8*])(F)F', '[14*]c1ccccn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
O=C(Cc1ccc(F)cc1)O[C@@H](c1ccccc1)c1ccccn1 | {
"ESOL (logS)": -7.914856200000002,
"LogP": 4.096000000000003,
"Molecular Weight": 321.351,
"QED": 0.6643160643817634
} | C20H16FNO2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[4*]C([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(C(=O)NCCCOCc2ccco2)cs1 | {
"ESOL (logS)": -7.8623324000000006,
"LogP": 2.381220000000001,
"Molecular Weight": 280.349,
"QED": 0.7908582482681732
} | C13H16N2O3S | ['[14*]c1csc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc(C)n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COCCC1(O)CCN(C(=O)Cn2ccccc2=O)CC1C | {
"ESOL (logS)": -5.3610526,
"LogP": 0.48429999999999906,
"Molecular Weight": 308.3780000000001,
"QED": 0.8588775171706597
} | C16H24N2O4 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCC([15*])(O)C(C)C1', '[1*]C(=O)C[8*]', '[9*]n1ccccc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])(O)C(C)C1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[4*]CC[8*]', '[5*]N1CCC([15*])(O)C(C)C1', ['8', '15']]] |
Cc1cscc1C(=O)NC1CCN(C(=O)c2ccccn2)C1 | {
"ESOL (logS)": -5.0059602000000005,
"LogP": 2.09602,
"Molecular Weight": 315.398,
"QED": 0.943246179870619
} | C16H17N3O2S | ['[16*]c1cscc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cscc1C', ['6', '16']]] |
c1cncc(-c2n[nH]cc2CNCCc2nnc3ccccn23)c1 | {
"ESOL (logS)": -6.895527399999999,
"LogP": 1.8467,
"Molecular Weight": 319.372,
"QED": 0.5299050778674153
} | C17H17N7 | ['[16*]c1cccnc1', '[14*]c1n[nH]cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nnc2ccccn12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nnc2ccccn12', ['8', '14']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1cccnc1', ['14', '16']]] |
Cc1cc(=O)c(OCC(=O)N2CCN(c3ccccc3)CC2)cn1C | {
"ESOL (logS)": -5.482179800000001,
"LogP": 1.4213199999999995,
"Molecular Weight": 341.4110000000001,
"QED": 0.8440193454050133
} | C19H23N3O3 | ['[16*]c1cn(C)c(C)cc1=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cn(C)c(C)cc1=O', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
CS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3C(=O)CSC3c3cccc(Cl)c3)s2)cc1 | {
"ESOL (logS)": -10.300598200000003,
"LogP": 4.104400000000003,
"Molecular Weight": 541.1010000000002,
"QED": 0.3521163874288181
} | C20H17ClN4O4S4 | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[10*]N1C(=O)CSC1[13*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['5', '16']], ['[10*]N1C(=O)CSC1[13*]', '[14*]c1nnc([14*])s1', ['10', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']], ['[10*]N1C(=O)CSC1[13*]', '[16*]c1cccc(Cl)c1', ['13... |
COc1ccc(-c2snnc2-c2cc(Cl)c(O)c(Cl)c2O)cc1 | {
"ESOL (logS)": -6.718400800000003,
"LogP": 4.598700000000004,
"Molecular Weight": 369.22900000000004,
"QED": 0.7058684699653451
} | C15H10Cl2N2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nnsc1[14*]', '[16*]c1cc(Cl)c(O)c(Cl)c1O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1nnsc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nnsc1[14*]', '[16*]c1cc(Cl)c(O)c(Cl)c1O', ['14', '16']]] |
Cn1ccc(C(=O)N2CCCC(c3cccc(C(N)=O)n3)C2)n1 | {
"ESOL (logS)": -4.1951322,
"LogP": 0.9338000000000001,
"Molecular Weight": 313.36100000000005,
"QED": 0.9119009208621665
} | C16H19N5O2 | ['[14*]c1ccn(C)n1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1cccc([14*])n1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccn(C)n1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[14*]c1cccc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
COC[C@H]1C[C@H]2[C@@H](C)SC(N)=N[C@@]2(c2ccc(F)cc2F)CO1 | {
"ESOL (logS)": -5.4637562000000015,
"LogP": 2.6616000000000017,
"Molecular Weight": 342.41100000000006,
"QED": 0.9174905536935051
} | C16H20F2N2O2S | ['[3*]OC', '[4*]C[8*]', '[13*][C@H]1C[C@H]2[C@@H](C)SC(N)=N[C@@]2([15*])CO1', '[16*]c1ccc(F)cc1F'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@H]1C[C@H]2[C@@H](C)SC(N)=N[C@@]2([15*])CO1', ['8', '13']], ['[13*][C@H]1C[C@H]2[C@@H](C)SC(N)=N[C@@]2([15*])CO1', '[16*]c1ccc(F)cc1F', ['13', '16']]] |
COc1ccccc1NCC(=O)N1CCN(c2cccc(C)c2)CC1 | {
"ESOL (logS)": -7.056043400000002,
"LogP": 2.7643200000000014,
"Molecular Weight": 339.4390000000001,
"QED": 0.9097523224240036
} | C20H25N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1', ['5', '16']]] |
OC1(c2ccccc2)CCN(C(c2ccccc2)c2cccnc2)CC1 | {
"ESOL (logS)": -7.289037600000002,
"LogP": 4.154600000000003,
"Molecular Weight": 344.4580000000001,
"QED": 0.772135586359195
} | C23H24N2O | ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1cccnc1'] | [['[4*]C([8*])[8*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1cccnc1', ['8', '16']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1', ['15', '16']]] |
CC(C(=O)N(C)C(C)C)N1CCc2cc(F)ccc2C1 | {
"ESOL (logS)": -5.1905332,
"LogP": 2.4391000000000007,
"Molecular Weight": 278.371,
"QED": 0.8476141615547561
} | C16H23FN2O | ['[1*]C(=O)C([4*])C', '[5*]N([5*])C', '[4*]C(C)C', '[5*]N1CCc2cc(F)ccc2C1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCc2cc(F)ccc2C1', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']]] |
Cn1nncc1CN1CCN(C(=O)c2ccc(F)cc2Cl)CC1 | {
"ESOL (logS)": -4.8106012,
"LogP": 1.5655999999999994,
"Molecular Weight": 337.78600000000006,
"QED": 0.8527740486408412
} | C15H17ClFN5O | ['[14*]c1cnnn1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnnn1C', ['8', '14']]] |
O=C(COC(=O)C1=NCC(Cl)=C1)Nc1ccccc1N1CCCC1=O | {
"ESOL (logS)": -6.566679000000002,
"LogP": 1.8724,
"Molecular Weight": 361.78500000000025,
"QED": 0.8108291019631466
} | C17H16ClN3O4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C1=NCC(Cl)=C1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C1=NCC(Cl)=C1', '[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']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
COc1nc2c(cc1C(=O)N1CCn3c(cnc3-c3ccc(F)cc3F)C1)c(C(=O)C(=O)N1CCC(O)C1)cn2C | {
"ESOL (logS)": -7.7381688,
"LogP": 2.1555,
"Molecular Weight": 564.5490000000001,
"QED": 0.29120771853704636
} | C28H26F2N6O5 | ['[3*]OC', '[14*]c1nc2c(cc1[16*])c([16*])cn2C', '[1*]C([6*])=O', '[5*]N1CCn2c(cnc2[14*])C1', '[16*]c1ccc(F)cc1F', '[1*]C(=O)C([6*])=O', '[5*]N1CCC(O)C1'] | [['[1*]C([6*])=O', '[5*]N1CCn2c(cnc2[14*])C1', ['1', '5']], ['[1*]C(=O)C([6*])=O', '[5*]N1CCC(O)C1', ['1', '5']], ['[3*]OC', '[14*]c1nc2c(cc1[16*])c([16*])cn2C', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1nc2c(cc1[16*])c([16*])cn2C', ['6', '16']], ['[1*]C(=O)C([6*])=O', '[14*]c1nc2c(cc1[16*])c([16*])cn2C', ['6', '16']], [... |
CCC[C@@H](N[C@@H]1CCN(C(C)C)C1=O)c1ccccc1 | {
"ESOL (logS)": -7.7531506000000014,
"LogP": 3.1267000000000023,
"Molecular Weight": 274.408,
"QED": 0.8641176563147823
} | C17H26N2O | ['[4*][C@@H]([8*])CCC', '[5*]N[5*]', '[10*]N1CC[C@@H]([15*])C1=O', '[8*]C(C)C', '[16*]c1ccccc1'] | [['[4*][C@@H]([8*])CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1CC[C@@H]([15*])C1=O', ['5', '15']], ['[8*]C(C)C', '[10*]N1CC[C@@H]([15*])C1=O', ['8', '10']], ['[4*][C@@H]([8*])CCC', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)CNC(=O)C(N)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -4.817588999999999,
"LogP": 1.2297999999999998,
"Molecular Weight": 264.32499999999993,
"QED": 0.8575239360506048
} | C14H20N2O3 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)C([8*])N', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
CCN(C)C(C(=O)Nc1cc(C)on1)c1ccccc1 | {
"ESOL (logS)": -6.551830800000001,
"LogP": 2.6145200000000006,
"Molecular Weight": 273.336,
"QED": 0.9094183836228673
} | C15H19N3O2 | ['[4*]CC', '[5*]N([5*])C', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[14*]c1cc(C)on1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CCNC(=O)Nc1nnc(C2CC2)s1)c1cccc(C)c1 | {
"ESOL (logS)": -8.824236,
"LogP": 3.371920000000002,
"Molecular Weight": 345.4720000000001,
"QED": 0.8070339666005949
} | C17H23N5OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[15*]C1CC1', '[16*]c1cccc(C)c1'] | [['[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']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1cccc(C)c1', ['5', '16... |
CC(C)(C(=O)NCc1ccccn1)c1ccc(S(=O)(=O)/C=C/C#N)cc1 | {
"ESOL (logS)": -7.741110600000001,
"LogP": 2.48658,
"Molecular Weight": 369.4460000000001,
"QED": 0.7886514026217941
} | C19H19N3O3S | ['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[16*]c1ccc(S(=O)(=O)/C=C/C#N)cc1'] | [['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[1*]C(=O)C([8*])(C)C', '[16*]c1ccc(S(=O)(=O)/C=C/C#N)cc1', ['8', '16']]] |
CC12CC3(C)CC(C)(C1)CC(N)(C2)C3 | {
"ESOL (logS)": -2.849716800000001,
"LogP": 3.084200000000001,
"Molecular Weight": 193.33399999999995,
"QED": 0.6283514207415852
} | C13H23N | ['CC12CC3(C)CC(C)(C1)CC(N)(C2)C3'] | [] |
O=C(c1ccc2[nH]cnc2c1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 | {
"ESOL (logS)": -5.0654264000000015,
"LogP": 1.4414999999999996,
"Molecular Weight": 391.49700000000036,
"QED": 0.8573659033841123
} | C18H25N5O3S | ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', '[5*]N1CCN(S(=O)(=O)N2CCCCCC2)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN(S(=O)(=O)N2CCCCCC2)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', ['6', '16']]] |
CC(=O)Nc1c(C)cc(C)c2c1C(=O)C(=O)c1c(-c3ccc(F)cc3)coc1-2 | {
"ESOL (logS)": -6.295072400000002,
"LogP": 4.706940000000003,
"Molecular Weight": 377.37100000000004,
"QED": 0.6565500217442252
} | C22H16FNO4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1coc2c1C(=O)C(=O)c1c([16*])c(C)cc(C)c1-2', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1coc2c1C(=O)C(=O)c1c([16*])c(C)cc(C)c1-2', ['5', '16']], ['[16*]c1coc2c1C(=O)C(=O)c1c([16*])c(C)cc(C)c1-2', '[16*]c1ccc(F)cc1', ['16', '16']]] |
O=C(NO)c1cnc(NC2(c3ccccc3Cl)CC2)nc1 | {
"ESOL (logS)": -5.641995400000001,
"LogP": 2.3502,
"Molecular Weight": 304.7370000000001,
"QED": 0.5959910982517049
} | C14H13ClN4O2 | ['[6*]C(=O)NO', '[14*]c1ncc([16*])cn1', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1ccccc1Cl'] | [['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[6*]C(=O)NO', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1Cl', ['15', '16']]] |
CCSc1ccc(C(=O)Nc2nnc(C3CCCO3)o2)cc1 | {
"ESOL (logS)": -7.127995200000002,
"LogP": 3.285400000000002,
"Molecular Weight": 319.3860000000001,
"QED": 0.8522010482063398
} | C15H17N3O3S | ['[4*]CC', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[13*]C1CCCO1', '[14*]c1nnc([14*])o1', ['13', '14']]] |
O=C(NCc1ccccc1Cn1cncn1)c1cccnc1 | {
"ESOL (logS)": -6.0030280000000005,
"LogP": 1.6514,
"Molecular Weight": 293.33,
"QED": 0.776089363279253
} | C16H15N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[9*]n1cncn1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(=O)c1nc2cc3c(cc2n1CCC#N)OCCO3 | {
"ESOL (logS)": -4.557892599999999,
"LogP": 1.9237799999999994,
"Molecular Weight": 271.27599999999995,
"QED": 0.796944822100569
} | C14H13N3O3 | ['[6*]C(C)=O', '[9*]n1c([14*])nc2cc3c(cc21)OCCO3', '[8*]CCC#N'] | [['[6*]C(C)=O', '[9*]n1c([14*])nc2cc3c(cc21)OCCO3', ['6', '14']], ['[8*]CCC#N', '[9*]n1c([14*])nc2cc3c(cc21)OCCO3', ['8', '9']]] |
CS(=O)(=O)N1CCC(NC(=O)Nc2cccc3[nH]nnc23)CC1 | {
"ESOL (logS)": -3.9471786,
"LogP": 0.5033999999999994,
"Molecular Weight": 338.39300000000014,
"QED": 0.7526825226325065
} | C13H18N6O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2[nH]nnc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc2[nH]nnc12', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
O=C(c1ccc(O)cc1)N1CCc2c(c3ccccc3n2Cc2ccc(O)cc2)C1 | {
"ESOL (logS)": -6.843023400000002,
"LogP": 4.299300000000003,
"Molecular Weight": 398.4620000000001,
"QED": 0.5407936272210789
} | C25H22N2O3 | ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', '[5*]N1CCc2c(c3ccccc3n2[9*])C1', '[8*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCc2c(c3ccccc3n2[9*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CCc2c(c3ccccc3n2[9*])C1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
Nc1cccc(OCCc2nnc(C3CCCC3)o2)c1 | {
"ESOL (logS)": -6.685150200000001,
"LogP": 2.930900000000001,
"Molecular Weight": 273.33599999999996,
"QED": 0.8476985272469142
} | C15H19N3O2 | ['[16*]c1cccc(N)c1', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1nnc([14*])o1', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(N)c1', ['3', '16']], ['[4*]CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[15*]C1CCCC1', ['14', '15']]] |
O=C(/C=C/c1ccc2c(c1)OCO2)NCCc1ccccc1 | {
"ESOL (logS)": -6.863157600000001,
"LogP": 2.7874000000000008,
"Molecular Weight": 295.33799999999997,
"QED": 0.8628802030761233
} | C18H17NO3 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)OCO2', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)OCO2', ['7', '7']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(C)(C)NC(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1 | {
"ESOL (logS)": -7.6061534,
"LogP": 1.6620999999999997,
"Molecular Weight": 333.39200000000005,
"QED": 0.8284752411875916
} | C16H23N5O3 | ['[4*]C(C)(C)CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[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*]C(C)(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16... |
COc1ccc(C2=NN(C3CCN(c4nc(N)c5sccc5n4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC | {
"ESOL (logS)": -8.671278600000004,
"LogP": 4.088400000000004,
"Molecular Weight": 518.6430000000003,
"QED": 0.5072632977000069
} | C27H30N6O3S | ['[3*]OC', '[10*]N1N=C(c2ccc([16*])c([16*])c2)[C@H]2CC=CC[C@H]2C1=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc(N)c2sccc2n1', '[3*]OC'] | [['[3*]OC', '[10*]N1N=C(c2ccc([16*])c([16*])c2)[C@H]2CC=CC[C@H]2C1=O', ['3', '16']], ['[3*]OC', '[10*]N1N=C(c2ccc([16*])c([16*])c2)[C@H]2CC=CC[C@H]2C1=O', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc(N)c2sccc2n1', ['5', '14']], ['[10*]N1N=C(c2ccc([16*])c([16*])c2)[C@H]2CC=CC[C@H]2C1=O', '[5*]N1CCC([15*])CC1', ['10'... |
COc1cc(C#N)ccc1OC(=O)c1cnn(CC(C)C)c1C1CC1 | {
"ESOL (logS)": -8.203316400000002,
"LogP": 3.5159800000000025,
"Molecular Weight": 339.39500000000015,
"QED": 0.5943093198763658
} | C19H21N3O3 | ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', '[8*]CC(C)C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]CC(C)C', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[9*]n1ncc([16*])c1[14*]', '[15*]C1CC1', ['14', '15']... |
O=C(CNC(=O)c1ccccc1)Nc1cccc(-c2nccs2)c1 | {
"ESOL (logS)": -7.238422800000001,
"LogP": 3.178600000000001,
"Molecular Weight": 337.40400000000005,
"QED": 0.7510277496575924
} | C18H15N3O2S | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nccs1'] | [['[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*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1nccs1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCn1c(C(N)=O)cc2cc(NC(=O)c3ccc(F)cc3)ccc21 | {
"ESOL (logS)": -6.472571600000001,
"LogP": 3.1515000000000013,
"Molecular Weight": 325.3430000000001,
"QED": 0.7728041089861415
} | C18H16FN3O2 | ['[8*]CC', '[9*]n1c([14*])cc2cc([16*])ccc21', '[6*]C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c([14*])cc2cc([16*])ccc21', ['5', '16']], ['[6*]C(N)=O', '[9*]n1c([14*])cc2cc([16*])ccc21', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CC', '[9*]n1c([14*])cc2cc([16*])ccc21', ['8', '9']]] |
Cn1nc(NS(=O)(=O)c2cccc(Cl)c2Cl)c2ccccc21 | {
"ESOL (logS)": -6.257617800000001,
"LogP": 3.680900000000002,
"Molecular Weight": 356.23400000000004,
"QED": 0.7786718461967792
} | C14H11Cl2N3O2S | ['[14*]c1nn(C)c2ccccc12', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Cl)c1Cl'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Cl)c1Cl', ['5', '12']], ['[5*]N[5*]', '[14*]c1nn(C)c2ccccc12', ['5', '14']]] |
Cc1ccc(CNC(=O)c2cccc(N)c2)cc1F | {
"ESOL (logS)": -5.0646168,
"LogP": 2.6463200000000002,
"Molecular Weight": 258.29600000000005,
"QED": 0.8314747492014976
} | C15H15FN2O | ['[16*]c1ccc(C)c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(N)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)c(F)c1', ['8', '16']]] |
CN(C(=O)C1(C)Cc2ccccc2C(=O)O1)c1ccccc1 | {
"ESOL (logS)": -4.7304516,
"LogP": 2.821200000000001,
"Molecular Weight": 295.338,
"QED": 0.8003906081721639
} | C18H17NO3 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[13*]C1(C)Cc2ccccc2C(=O)O1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1(C)Cc2ccccc2C(=O)O1', ['6', '13']]] |
N=C(NCc1ccc(Cl)c(Cl)c1)NC(=N)Nc1ccc(I)cc1 | {
"ESOL (logS)": -7.146225600000001,
"LogP": 4.258840000000001,
"Molecular Weight": 462.12200000000007,
"QED": 0.2688026247996094
} | C15H14Cl2IN5 | ['[5*]NC(=N)NC(=N)N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[16*]c1ccc(I)cc1'] | [['[4*]C[8*]', '[5*]NC(=N)NC(=N)N[5*]', ['4', '5']], ['[5*]NC(=N)NC(=N)N[5*]', '[16*]c1ccc(I)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
CCC1CN(CC(=O)N2CCCCC2)c2ccccc2S1 | {
"ESOL (logS)": -5.8852198000000016,
"LogP": 3.389800000000002,
"Molecular Weight": 304.45899999999995,
"QED": 0.8549882019065403
} | C17H24N2OS | ['[8*]CC', '[5*]N1CC([13*])Sc2ccccc21', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC([13*])Sc2ccccc21', ['4', '5']], ['[8*]CC', '[5*]N1CC([13*])Sc2ccccc21', ['8', '13']]] |
COc1cc(NC(=O)CCC#N)c(OC)cc1Cl | {
"ESOL (logS)": -6.5136124,
"LogP": 2.5994800000000007,
"Molecular Weight": 268.7,
"QED": 0.8909167364977957
} | C12H13ClN2O3 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CCC#N', '[3*]OC'] | [['[1*]C(=O)CCC#N', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']]] |
Cc1cccc2nc3cccc(C(=O)NS(C)(=O)=O)c3nc12 | {
"ESOL (logS)": -4.001111400000001,
"LogP": 1.7808199999999996,
"Molecular Weight": 315.3540000000001,
"QED": 0.728167254751529
} | C15H13N3O3S | ['[16*]c1cccc2nc3cccc(C)c3nc12', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cccc2nc3cccc(C)c3nc12', ['6', '16']]] |
Cc1ccc(-c2nc(CCNC(=O)Nc3cnccc3C)co2)cc1 | {
"ESOL (logS)": -7.571762200000002,
"LogP": 3.717640000000002,
"Molecular Weight": 336.3950000000001,
"QED": 0.7440196262396075
} | C19H20N4O2 | ['[16*]c1ccc(C)cc1', '[14*]c1coc([14*])n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cnccc1C'] | [['[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*]c1cnccc1C', ['5', '16']], ['[4*]CC[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(C)NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 | {
"ESOL (logS)": -4.8895078000000005,
"LogP": 1.0751,
"Molecular Weight": 270.354,
"QED": 0.8898221976559644
} | C12H18N2O3S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
O=C(O)CCCCn1cc(N(CCCl)CCCl)c(=O)[nH]c1=O | {
"ESOL (logS)": -9.6393166,
"LogP": 1.0755,
"Molecular Weight": 352.2180000000001,
"QED": 0.4852709309050029
} | C13H19Cl2N3O4 | ['[8*]CCCCC(=O)O', '[9*]n1cc([16*])c(=O)[nH]c1=O', '[5*]N([5*])[5*]', '[4*]CCCl', '[4*]CCCl'] | [['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1cc([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]CCCCC(=O)O', '[9*]n1cc([16*])c(=O)[nH]c1=O', ['8', '9']]] |
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@H]12 | {
"ESOL (logS)": -10.887324000000007,
"LogP": 7.429400000000007,
"Molecular Weight": 472.7100000000003,
"QED": 0.40799344779128716
} | C30H48O4 | ['[15*][C@@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@@H]4[C@H](C(=C)C)CC[C@]4(C)CC[C@]32C)[C@]1([15*])C', '[8*]CC(=O)O', '[8*]C(C)(C)C(=O)O'] | [['[8*]CC(=O)O', '[15*][C@@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@@H]4[C@H](C(=C)C)CC[C@]4(C)CC[C@]32C)[C@]1([15*])C', ['8', '15']], ['[8*]C(C)(C)C(=O)O', '[15*][C@@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@@H]4[C@H](C(=C)C)CC[C@]4(C)CC[C@]32C)[C@]1([15*])C', ['8', '15']]] |
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