smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC1CN(C2CCN(Cc3ccccn3)CC2)CC(C)O1 | {
"ESOL (logS)": -4.9481986,
"LogP": 2.1552,
"Molecular Weight": 289.423,
"QED": 0.8523706580734526
} | C17H27N3O | ['[5*]N1CC(C)OC(C)C1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CC(C)OC(C)C1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1ccc2c(c1OC)CC/C2=N\NC(N)=S | {
"ESOL (logS)": -4.057094599999999,
"LogP": 1.1873,
"Molecular Weight": 265.33799999999997,
"QED": 0.6343923491184112
} | C12H15N3O2S | ['[3*]OC', '[16*]c1ccc2c(c1[16*])CC/C2=N\\NC(N)=S', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c(c1[16*])CC/C2=N\\NC(N)=S', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(c1[16*])CC/C2=N\\NC(N)=S', ['3', '16']]] |
CN(C)C(=O)CN(C)C(=O)c1c[nH]c2cccc(F)c12 | {
"ESOL (logS)": -4.5055898,
"LogP": 1.4672,
"Molecular Weight": 277.29900000000004,
"QED": 0.923265791875583
} | C14H16FN3O2 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12', ['6', '16']]] |
O=C(Cn1cc(COc2ccc(Br)cc2)nn1)c1ccc(O)cc1 | {
"ESOL (logS)": -8.246073200000001,
"LogP": 3.208100000000001,
"Molecular Weight": 388.22100000000006,
"QED": 0.6566153083877124
} | C17H14BrN3O3 | ['[6*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1', '[16*]c1ccc(O)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc(O)cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']]] |
CCCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(C(C)=O)cc1 | {
"ESOL (logS)": -8.4010872,
"LogP": 2.4219999999999997,
"Molecular Weight": 352.4560000000001,
"QED": 0.7640076521660326
} | C17H24N2O4S | ['[12*]S(=O)(=O)CCCC', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Fc1cccc2c1CCNC2c1ccncc1Cl | {
"ESOL (logS)": -3.969629000000001,
"LogP": 3.1092000000000013,
"Molecular Weight": 262.71500000000003,
"QED": 0.8542286426033305
} | C14H12ClFN2 | ['Fc1cccc2c1CCNC2c1ccncc1Cl'] | [] |
Cc1cc(N2CCC[C@@]3(CCC(=O)N(Cc4ccccn4)C3)C2)cc(C)[nH+]1 | {
"ESOL (logS)": -5.968802400000001,
"LogP": 2.9217400000000007,
"Molecular Weight": 365.5010000000001,
"QED": 0.8402996447865785
} | C22H29N4O+ | ['[16*]c1cc(C)[nH+]c(C)c1', '[5*]N1CCC[C@@]2(CCC(=O)N([10*])C2)C1', '[8*]C[8*]', '[14*]c1ccccn1'] | [['[5*]N1CCC[C@@]2(CCC(=O)N([10*])C2)C1', '[16*]c1cc(C)[nH+]c(C)c1', ['5', '16']], ['[8*]C[8*]', '[5*]N1CCC[C@@]2(CCC(=O)N([10*])C2)C1', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
N#Cc1ccc(OCCSc2n[nH]c(N)n2)cc1 | {
"ESOL (logS)": -5.5328204,
"LogP": 1.4296799999999996,
"Molecular Weight": 261.31,
"QED": 0.6234126512730238
} | C11H11N5OS | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1n[nH]c(N)n1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1n[nH]c(N)n1', ['11', '14']]] |
Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(Cc3ccn(C)n3)c2=O)cn1 | {
"ESOL (logS)": -7.643322800000002,
"LogP": 0.5575999999999999,
"Molecular Weight": 483.5540000000003,
"QED": 0.4093780476969482
} | C22H25N7O4S | ['[16*]c1cnn(C)c1', '[8*]C[8*]', '[9*]n1c(=O)c2cc(S([12*])(=O)=O)ccc2n([9*])c1=O', '[5*]N[5*]', '[15*]C1(C)CC1', '[8*]C[8*]', '[14*]c1ccn(C)n1'] | [['[15*]C1(C)CC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(=O)c2cc(S([12*])(=O)=O)ccc2n([9*])c1=O', ['5', '12']], ['[8*]C[8*]', '[9*]n1c(=O)c2cc(S([12*])(=O)=O)ccc2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)c2cc(S([12*])(=O)=O)ccc2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccn(C)n1', ['8', '14'... |
COc1cc2ncnc(N3CCCc4ccccc43)c2cc1NC(=O)/C=C/C(C)C | {
"ESOL (logS)": -8.709729600000003,
"LogP": 4.873400000000005,
"Molecular Weight": 402.4980000000001,
"QED": 0.6166519876738213
} | C24H26N4O2 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N1CCCc2ccccc21', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=CC(C)C'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N1CCCc2ccccc21', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=CC(C)C', ['7', '7']]] |
CCc1ccccc1NC(=O)c1c(Br)c(C)nn1C | {
"ESOL (logS)": -5.876280800000002,
"LogP": 3.3057200000000018,
"Molecular Weight": 322.206,
"QED": 0.9423208615263148
} | C14H16BrN3O | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c(Br)c(C)nn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1c(Br)c(C)nn1C', ['6', '14']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1cccc(N(C)C(=O)c2ccc(-c3ccccc3)s2)c1 | {
"ESOL (logS)": -7.5683744000000015,
"LogP": 4.700300000000003,
"Molecular Weight": 323.41700000000003,
"QED": 0.6962680485309103
} | C19H17NO2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N([5*])C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(C)c(CNC(=O)NCCc2ccco2)c(=O)[nH]1 | {
"ESOL (logS)": -5.9626602,
"LogP": 1.6266399999999999,
"Molecular Weight": 289.33500000000004,
"QED": 0.7814499016063907
} | C15H19N3O3 | ['[16*]c1c(C)cc(C)[nH]c1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccco1'] | [['[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*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)[nH]c1=O', ['8', '16']]] |
COc1cc(C2=NCCN2c2ccc(S(N)(=O)=O)cc2)ccc1F | {
"ESOL (logS)": -5.671754400000001,
"LogP": 1.7485,
"Molecular Weight": 349.38700000000006,
"QED": 0.911196812817744
} | C16H16FN3O3S | ['[3*]OC', '[5*]N1CCN=C1c1ccc(F)c([16*])c1', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[3*]OC', '[5*]N1CCN=C1c1ccc(F)c([16*])c1', ['3', '16']], ['[5*]N1CCN=C1c1ccc(F)c([16*])c1', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']]] |
O=C(Nc1nncs1)c1ccc(C(F)(F)F)nc1 | {
"ESOL (logS)": -4.012853399999999,
"LogP": 2.2041999999999993,
"Molecular Weight": 274.227,
"QED": 0.9111938199009948
} | C9H5F3N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nncs1', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '14']]] |
COc1ccc(C(=O)C(c2ccccc2)c2ccccn2)cc1 | {
"ESOL (logS)": -7.808988200000002,
"LogP": 4.105000000000003,
"Molecular Weight": 303.36100000000005,
"QED": 0.6659820893682025
} | C20H17NO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1ccccn1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[6*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1(C)C=Cc2c(ccc3c2N(O)C(=O)[C@]32C[C@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@@H]4C2(C)C)O1 | {
"ESOL (logS)": -3.8420308000000016,
"LogP": 2.524,
"Molecular Weight": 463.53400000000033,
"QED": 0.5763601258409718
} | C26H29N3O5 | ['CC1(C)C=Cc2c(ccc3c2N(O)C(=O)[C@]32C[C@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@@H]4C2(C)C)O1'] | [] |
CCc1ccccc1Oc1ncccc1NC(=O)Nc1ccc(F)cc1F | {
"ESOL (logS)": -8.875955200000002,
"LogP": 5.358500000000002,
"Molecular Weight": 369.37100000000004,
"QED": 0.6364407654254216
} | C20H17F2N3O2 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]',... |
Nc1ccc(NC(=O)CSc2ccccn2)c(Cl)c1 | {
"ESOL (logS)": -6.1456698,
"LogP": 3.048000000000001,
"Molecular Weight": 293.779,
"QED": 0.6714194683539537
} | C13H12ClN3OS | ['[16*]c1ccc(N)cc1Cl', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[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(N)cc1Cl', ['5', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[... | {
"ESOL (logS)": -100.80681779999973,
"LogP": -19.29370000000029,
"Molecular Weight": 4083.5239999999876,
"QED": 0.009762943050167686
} | C178H273N53O56S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*... |
COC1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1 | {
"ESOL (logS)": -21.221647599999997,
"LogP": 10.043499999999998,
"Molecular Weight": 895.5229999999997,
"QED": 0.07236050691615345
} | C48H55ClN6O7S | ['[3*]OC', '[15*]C1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[3*]O[3*]', '[16*]c1ccc2[nH]ccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2[nH]ccc2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[5*]N1CCN([5*])CC1', ['4', '5']], ... |
CCC(=O)c1nc2c(N)nc(N)nc2nc1SC | {
"ESOL (logS)": -3.6049907999999995,
"LogP": 0.8987999999999999,
"Molecular Weight": 264.314,
"QED": 0.6191519586144675
} | C10H12N6OS | ['[6*]C(=O)CC', '[14*]c1nc2nc(N)nc(N)c2nc1[14*]', '[11*]SC'] | [['[6*]C(=O)CC', '[14*]c1nc2nc(N)nc(N)c2nc1[14*]', ['6', '14']], ['[11*]SC', '[14*]c1nc2nc(N)nc(N)c2nc1[14*]', ['11', '14']]] |
CCCCn1nc(C(=O)Nc2nc(C)no2)ccc1=O | {
"ESOL (logS)": -5.353046400000001,
"LogP": 0.98712,
"Molecular Weight": 277.28400000000005,
"QED": 0.8736304351396071
} | C12H15N5O3 | ['[8*]CCCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc(C)no1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)no1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']]] |
O=S(=O)(c1ccc(Cl)cc1)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 | {
"ESOL (logS)": -7.089628200000003,
"LogP": 4.129300000000003,
"Molecular Weight": 444.86600000000016,
"QED": 0.6088472488160039
} | C18H16ClF3N4O2S | ['[12*]S(=O)(=O)c1ccc(Cl)cc1', '[5*]N1CCC([15*])CC1', '[9*]n1nnc2cc([16*])ccc21', '[8*]C(F)(F)F'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[8*]C(F)(F)F', '[9*]n1nnc2cc([16*])ccc21', ['8', '16']], ['[9*]n1nnc2cc([16*])ccc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
CNC(=O)C(C)Sc1nccn1-c1cccc(OC)c1 | {
"ESOL (logS)": -6.2782562,
"LogP": 2.1075,
"Molecular Weight": 291.37600000000003,
"QED": 0.8572652285363943
} | C14H17N3O2S | ['[5*]NC', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[9*]n1ccnc1[14*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)C([4*])C', '[5*]NC', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[9*]n1ccnc1[14*]', '[16*]c1cccc([16*])c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
CC(C)C(NC(=O)c1cccc(-n2cccn2)n1)C(N)=O | {
"ESOL (logS)": -5.1788126000000005,
"LogP": 0.5069999999999998,
"Molecular Weight": 287.32300000000004,
"QED": 0.835678931061689
} | C14H17N5O2 | ['[4*]C(C(N)=O)C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(N)=O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[9*]n1cccn1', '[14*]c1cccc([14*])n1', ['9', '14']]] |
Cc1nc(C)c2ccc(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2n1 | {
"ESOL (logS)": -6.8919648,
"LogP": 3.3037400000000003,
"Molecular Weight": 409.45300000000003,
"QED": 0.48857695679160906
} | C23H19N7O | ['[9*]n1c(=O)ccc2c(C)nc(C)nc21', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1'] | [['[8*]C[8*]', '[9*]n1c(=O)ccc2c(C)nc(C)nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nn[nH]n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
COc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.O=C(O)/C=C/C(=O)O | {
"ESOL (logS)": -8.516606800000003,
"LogP": 3.5874000000000006,
"Molecular Weight": 544.6040000000005,
"QED": 0.3585475841258087
} | C31H32N2O7 | ['[3*]OC', '[5*]N1CC[C@]23c4c5ccc([16*])c4OC2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5', '[4*]C[8*]', '[15*]C1CC1', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[3*]OC', '[5*]N1CC[C@]23c4c5ccc([16*])c4OC2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC[C@]23c4c5ccc([16*])c4OC2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5', ['4', '5']], ['[7*]=CC(=O)O', '[7*]=CC(=O)O', ['7', '7']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC1CC=C(C(=O)Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cccc34)c2)C=C1F | {
"ESOL (logS)": -9.449824600000003,
"LogP": 4.659900000000003,
"Molecular Weight": 445.4980000000002,
"QED": 0.5111662791417161
} | C25H24FN5O2 | ['[1*]C(=O)C1=CCC(C)C(F)=C1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', '[6*]C(N)=O'] | [['[1*]C(=O)C1=CCC(C)C(F)=C1', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1ncnc2c([16*])cccc12', ['6', '16']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1', ['8', '16'... |
CCO[C@H]1CN(CCCc2ccco2)C[C@@H]1O | {
"ESOL (logS)": -6.248847,
"LogP": 1.2938,
"Molecular Weight": 239.31500000000003,
"QED": 0.8123562761976728
} | C13H21NO3 | ['[4*]CC', '[3*]O[3*]', '[5*]N1C[C@H]([15*])[C@@H](O)C1', '[4*]CCC[8*]', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1C[C@H]([15*])[C@@H](O)C1', ['3', '15']], ['[4*]CCC[8*]', '[5*]N1C[C@H]([15*])[C@@H](O)C1', ['4', '5']], ['[4*]CCC[8*]', '[14*]c1ccco1', ['8', '14']]] |
O=C(NCCc1c2n(c3ccccc13)CCCc1ccccc1-2)C1CC1 | {
"ESOL (logS)": -7.461255600000003,
"LogP": 4.3232000000000035,
"Molecular Weight": 344.4580000000001,
"QED": 0.7511612652104898
} | C23H24N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c2n(c3ccccc13)CCCc1ccccc1-2', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1c2n(c3ccccc13)CCCc1ccccc1-2', ['8', '16']]] |
CC(C)c1nc(CS(=O)(=O)c2ncccc2Cl)no1 | {
"ESOL (logS)": -5.670520000000001,
"LogP": 2.2153,
"Molecular Weight": 301.75500000000005,
"QED": 0.8603321908481817
} | C11H12ClN3O3S | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[8*]CS(=O)(=O)c1ncccc1Cl'] | [['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CS(=O)(=O)c1ncccc1Cl', '[14*]c1noc([14*])n1', ['8', '14']]] |
COc1ccc([C@@H](C)NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1F | {
"ESOL (logS)": -9.133333400000001,
"LogP": 4.5225000000000035,
"Molecular Weight": 365.832,
"QED": 0.8181208913366171
} | C19H21ClFNO3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
C[C@@H](Oc1cncc(-c2cnc(N3CCOCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl | {
"ESOL (logS)": -9.055233600000003,
"LogP": 4.961100000000004,
"Molecular Weight": 449.3130000000001,
"QED": 0.5135160237275503
} | C21H19Cl2FN4O2 | ['[4*][C@@H]([8*])C', '[3*]O[3*]', '[16*]c1cncc([16*])c1', '[14*]c1ncc([16*])cn1', '[5*]N1CCOCC1', '[16*]c1c(Cl)ccc(F)c1Cl'] | [['[3*]O[3*]', '[4*][C@@H]([8*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[4*][C@@H]([8*])C', '[16*]c1c(Cl)ccc(F)c1Cl', ['8', '16']], ['[16*]c1cncc([16*])c1', '[14*]c1ncc([16*])cn1', ['16', '16']]] |
COc1ccc(Cn2c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3cc(OCc4ccccc4)ccc32)cc1 | {
"ESOL (logS)": -12.458553400000005,
"LogP": 6.371100000000005,
"Molecular Weight": 507.5420000000003,
"QED": 0.26291126036752294
} | C31H25NO6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c([14*])c([16*])c2cc([16*])ccc21', '[6*]C(=O)O', '[16*]c1ccc2c(c1)OCO2', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[9*]n1c([14*])c([16*])c2cc([16*])ccc21', ['3', '16']], ['[6*]C(=O)O', '[9*]n1c([14*])c([16*])c2cc([16*])ccc21', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])c([16*])c2cc([16*])ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]... |
CC(c1ccco1)N(C)S(=O)(=O)c1ccccc1Br | {
"ESOL (logS)": -6.893220000000001,
"LogP": 3.4238000000000026,
"Molecular Weight": 344.23,
"QED": 0.8539412390476113
} | C13H14BrNO3S | ['[4*]C([8*])C', '[14*]c1ccco1', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1Br'] | [['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1Br', ['5', '12']], ['[4*]C([8*])C', '[14*]c1ccco1', ['8', '14']]] |
CN(Cc1cnc2ccccc2n1)C(=O)[C@@H]1CCC(=O)N(C2CCCC2)C1 | {
"ESOL (logS)": -6.552805000000002,
"LogP": 2.769400000000001,
"Molecular Weight": 366.4650000000002,
"QED": 0.8344853677761819
} | C21H26N4O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cnc2ccccc2n1', '[1*]C([6*])=O', '[10*]N1C[C@H]([15*])CCC1=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C[C@H]([15*])CCC1=O', ['6', '15']], ['[4*]C[8*]', '[14*]c1cnc2ccccc2n1', ['8', '14']], ['[10*]N1C[C@H]([15*])CCC1=O', '[15*]C1CCCC1', ['10', '15']]] |
O=C(Cc1cccc(F)c1)NCC(=O)NC1CC1 | {
"ESOL (logS)": -5.3083826,
"LogP": 0.7629999999999998,
"Molecular Weight": 250.27299999999997,
"QED": 0.8103670530495891
} | C13H15FN2O2 | ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[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*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Nc1ccc(Nc2ccc(F)cc2F)nc1OCC1CC1 | {
"ESOL (logS)": -7.138938200000002,
"LogP": 3.474400000000002,
"Molecular Weight": 291.30100000000004,
"QED": 0.8851594392404888
} | C15H15F2N3O | ['[14*]c1ccc(N)c([14*])n1', '[5*]N[5*]', '[16*]c1ccc(F)cc1F', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(N)c([14*])n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccc(N)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CCOc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1 | {
"ESOL (logS)": -13.696311600000001,
"LogP": 3.4160000000000013,
"Molecular Weight": 572.6180000000003,
"QED": 0.24896014732874744
} | C31H32N4O7 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', '[1*]C(=O)CCCC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2ccccc2n([9*]... |
CC(=O)c1ccc(OCC(=O)NCC(=O)Nc2ccc(F)cc2)cc1 | {
"ESOL (logS)": -8.1209804,
"LogP": 2.162,
"Molecular Weight": 344.342,
"QED": 0.7540596971436953
} | C18H17FN2O4 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ... |
O=C(NCC1(c2cccc(Cl)c2)CCOCC1)C1CC1 | {
"ESOL (logS)": -6.2595948,
"LogP": 2.9144000000000014,
"Molecular Weight": 293.794,
"QED": 0.9268287040526356
} | C16H20ClNO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[16*]c1cccc(Cl)c1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
CCNC(C#N)c1cc(OC)c(OC)cc1OC | {
"ESOL (logS)": -6.6243929999999995,
"LogP": 1.88658,
"Molecular Weight": 250.29799999999997,
"QED": 0.8348628997990105
} | C13H18N2O3 | ['[4*]CC', '[5*]N[5*]', '[4*]C([8*])C#N', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C#N', '[16*]c1cc([16*])c([16*])cc1[16*]',... |
C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccc(-c4ccccc4)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -17.709740399999994,
"LogP": 11.040099999999992,
"Molecular Weight": 750.077,
"QED": 0.19667430491771237
} | C49H67NO5 | ['[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(=O)CC(C)(C)C(=O)O'] | [['[1*]C(=O)CC(C)(C)C(=O)O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@]2(C)[C@H]3C... |
CC1=CCC[C@@H]2[C@@](C)(CCc3ccoc3)[C@H](C)[C@H](O)[C@H](O)[C@@]12C | {
"ESOL (logS)": -6.194571400000003,
"LogP": 3.952600000000003,
"Molecular Weight": 318.45700000000005,
"QED": 0.8296884081734367
} | C20H30O3 | ['[15*][C@@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@@]2(C)C(C)=CCC[C@H]12', '[8*]CC[8*]', '[16*]c1ccoc1'] | [['[8*]CC[8*]', '[15*][C@@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@@]2(C)C(C)=CCC[C@H]12', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccoc1', ['8', '16']]] |
O=C(c1cnccn1)N1CCCC2(CCN(CC3CC3)C2=O)C1 | {
"ESOL (logS)": -4.5902308,
"LogP": 1.3413,
"Molecular Weight": 314.38900000000007,
"QED": 0.8442967855505975
} | C17H22N4O2 | ['[1*]C([6*])=O', '[14*]c1cnccn1', '[5*]N1CCCC2(CCN([10*])C2=O)C1', '[8*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC2(CCN([10*])C2=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCCC2(CCN([10*])C2=O)C1', ['8', '10']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2cccc3ccccc23)C1 | {
"ESOL (logS)": -8.0298434,
"LogP": 3.925900000000003,
"Molecular Weight": 378.47200000000004,
"QED": 0.8012768687278298
} | C23H26N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(N[5*])C(=O)N([10*])C1', '[15*]C1CCCCC1', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C1=C(N[5*])C(=O)N([10*])C1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(N[5*])C(=O)N([10*])C1', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C1=C(N[5*])C(=O)N([10*])C1', '[16*]c1cccc2ccccc12', ['10', '16']]] |
CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2cc(OC)ccc2N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C | {
"ESOL (logS)": -32.82640940000001,
"LogP": -4.559699999999984,
"Molecular Weight": 1769.8420000000003,
"QED": 0.008694371493155323
} | C80H108N18O28 | ['[1*]C(=O)CCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[13*][C@@H]1NC(=O)CNC(=O)[C@@H]([15*])[C@@H](C)OC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)CNC(=O)[C@H]([13*... | [['[1*]C(=O)CCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(N)c([16*])c1', ['3', '16']],... |
O=C(CSc1nncs1)Nc1nc2ccc(F)cc2s1 | {
"ESOL (logS)": -6.1968496,
"LogP": 3.0177000000000005,
"Molecular Weight": 326.4030000000001,
"QED": 0.7465256955712948
} | C11H7FN4OS3 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncs1', '[5*]N[5*]', '[14*]c1nc2ccc(F)cc2s1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2ccc(F)cc2s1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
O=C(O)c1cccc(-c2nnn(Cc3ccccc3)n2)c1 | {
"ESOL (logS)": -5.4563374,
"LogP": 2.0866,
"Molecular Weight": 280.287,
"QED": 0.7910146445564165
} | C15H12N4O2 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[9*]n1nnc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1nc(N(C)C)cc(C2(C)CCCNC2)n1 | {
"ESOL (logS)": -3.382987,
"LogP": 1.49212,
"Molecular Weight": 234.34699999999995,
"QED": 0.8415583755255979
} | C13H22N4 | ['[14*]c1cc([14*])nc(C)n1', '[5*]N(C)C', '[15*]C1(C)CCCNC1'] | [['[5*]N(C)C', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[14*]c1cc([14*])nc(C)n1', '[15*]C1(C)CCCNC1', ['14', '15']]] |
CCC(C)(O)CNC(=O)Nc1ccc(F)c(C(N)=O)c1 | {
"ESOL (logS)": -5.5949516,
"LogP": 1.2071000000000003,
"Molecular Weight": 283.303,
"QED": 0.6523872505393136
} | C13H18FN3O3 | ['[4*]CC(C)(O)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)(O)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']]] |
CCCn1nc(C(=O)OCc2cccc(C#N)c2)ccc1=O | {
"ESOL (logS)": -6.172994200000001,
"LogP": 1.88198,
"Molecular Weight": 297.314,
"QED": 0.7865811818763286
} | C16H15N3O3 | ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
CCCN(Cc1nnc(-c2ccccc2Cl)o1)S(N)(=O)=O | {
"ESOL (logS)": -7.0724064,
"LogP": 1.8055,
"Molecular Weight": 330.7970000000001,
"QED": 0.869633440768417
} | C12H15ClN4O3S | ['[4*]CCC', '[5*]N([5*])S(N)(=O)=O', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1Cl'] | [['[4*]CCC', '[5*]N([5*])S(N)(=O)=O', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])S(N)(=O)=O', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CN1CCN(CC(O)CN(C)Cc2ccncc2)CC1 | {
"ESOL (logS)": -5.686751,
"LogP": 0.12170000000000103,
"Molecular Weight": 278.40000000000003,
"QED": 0.8006246290748309
} | C15H26N4O | ['[5*]N1CCN(C)CC1', '[4*]CC(O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[4*]CC(O)C[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CC1CC(C)CN(C(=O)CCc2nnc3ccc(N4CCCCC4)nn23)C1 | {
"ESOL (logS)": -6.308677200000002,
"LogP": 2.5517000000000003,
"Molecular Weight": 370.50100000000026,
"QED": 0.827401886594295
} | C20H30N6O | ['[5*]N1CC(C)CC(C)C1', '[1*]C(=O)CC[8*]', '[14*]c1ccc2nnc([14*])n2n1', '[5*]N1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[5*]N1CCCCC1', '[14*]c1ccc2nnc([14*])n2n1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1ccc2nnc([14*])n2n1', ['8', '14']]] |
O=C(O)c1ccc(NCCCc2ccc(F)cc2)cc1 | {
"ESOL (logS)": -7.958721400000001,
"LogP": 3.5686000000000027,
"Molecular Weight": 273.30699999999996,
"QED": 0.7909924871529477
} | C16H16FNO2 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CCC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCOc1ccc(F)cc1NC(=O)C1CCCN1C(=O)C1CC1 | {
"ESOL (logS)": -6.877513800000001,
"LogP": 2.5639000000000003,
"Molecular Weight": 320.3640000000001,
"QED": 0.9069258280267865
} | C17H21FN2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[15*]C1CC1... |
CC(=O)N(C)c1cc(-c2cccc(Cl)c2)oc1C(=O)N=C(N)N | {
"ESOL (logS)": -5.063199600000001,
"LogP": 1.9963000000000002,
"Molecular Weight": 334.7630000000001,
"QED": 0.6576109185245671
} | C15H15ClN4O3 | ['[1*]C(C)=O', '[5*]N([5*])C', '[14*]c1cc([16*])c([14*])o1', '[16*]c1cccc(Cl)c1', '[6*]C(=O)N=C(N)N'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[14*]c1cc([16*])c([14*])o1', ['5', '16']], ['[6*]C(=O)N=C(N)N', '[14*]c1cc([16*])c([14*])o1', ['6', '14']], ['[14*]c1cc([16*])c([14*])o1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
c1ccc(Sc2ncnc3[nH]cnc23)cc1 | {
"ESOL (logS)": -3.9829189999999994,
"LogP": 2.5040999999999993,
"Molecular Weight": 228.28,
"QED": 0.6845962548334996
} | C11H8N4S | ['[16*]c1ccccc1', '[11*]S[11*]', '[14*]c1ncnc2[nH]cnc12'] | [['[11*]S[11*]', '[14*]c1ncnc2[nH]cnc12', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
NNC(=O)c1cn(CC(=O)Nc2c(C(F)(F)F)n[nH]c2-c2ccccc2)nn1 | {
"ESOL (logS)": -5.844161399999999,
"LogP": 0.9291999999999994,
"Molecular Weight": 394.317,
"QED": 0.28792564348594585
} | C15H13F3N8O2 | ['[6*]C(=O)NN', '[9*]n1cc([14*])nn1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1n[nH]c([14*])c1[16*]', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])c1[16*]', ['5', '16']], ['[6*]C(=O)NN', '[9*]n1cc([14*])nn1', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C(F)(F)F', '[14*]c1n[nH]c([14*])c1[16*]', ['8', '14']], ['[14*]c1n[nH]c([14*])c1[16*]', '[16*]c1ccccc1'... |
CCc1cc(C(=O)N2CCC3(CCC(=O)N(CCc4cccnc4)C3)CC2)no1 | {
"ESOL (logS)": -7.381529200000002,
"LogP": 2.719500000000001,
"Molecular Weight": 396.4910000000001,
"QED": 0.7763801441681673
} | C22H28N4O3 | ['[8*]CC', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', '[8*]CC[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]CC[8*]', '[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', ['8', '10']], ['[8*]CC', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCCCNc1ccc(C(=O)NC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc34)CC2)cc1 | {
"ESOL (logS)": -12.362466200000004,
"LogP": 4.383200000000004,
"Molecular Weight": 476.6210000000002,
"QED": 0.3765683945082108
} | C28H36N4O3 | ['[4*]CCCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[C@@H]([8*])O', '[16*]c1ccc2nccc([16*])c2c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '... |
O=C(NCC1COc2ccccc2O1)C1CCCC1 | {
"ESOL (logS)": -4.7598541999999995,
"LogP": 2.1327999999999996,
"Molecular Weight": 261.32099999999997,
"QED": 0.9064168356028239
} | C15H19NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COc2ccccc2O1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']]] |
CC(=O)NCCNC(=O)Nc1nnc(C(C)(C)C)s1 | {
"ESOL (logS)": -4.730028599999999,
"LogP": 1.0931999999999995,
"Molecular Weight": 285.373,
"QED": 0.7215728409939032
} | C11H19N5O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(C)(C)C'] | [['[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[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC | {
"ESOL (logS)": -22.925549999999998,
"LogP": -3.5964000000000036,
"Molecular Weight": 883.1099999999999,
"QED": 0.01965488085898277
} | C39H74N14O9 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C[... | [['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(... |
CCc1cccc[n+]1[C@@H](C)C(=O)Nc1ccc(Br)c(C)c1 | {
"ESOL (logS)": -7.225722400000001,
"LogP": 3.807120000000002,
"Molecular Weight": 348.264,
"QED": 0.8378338814341603
} | C17H20BrN2O+ | ['[8*]CC', '[1*]C(=O)[C@H](C)[n+]1ccccc1[14*]', '[5*]N[5*]', '[16*]c1ccc(Br)c(C)c1'] | [['[1*]C(=O)[C@H](C)[n+]1ccccc1[14*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)c(C)c1', ['5', '16']], ['[8*]CC', '[1*]C(=O)[C@H](C)[n+]1ccccc1[14*]', ['8', '14']]] |
Cc1nn2ccccc2c1C(=O)NCCC(=O)NC(C)C | {
"ESOL (logS)": -5.7427247999999995,
"LogP": 1.2872199999999996,
"Molecular Weight": 288.351,
"QED": 0.8701491661012999
} | C15H20N4O2 | ['[16*]c1c(C)nn2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)nn2ccccc12', ['6', '16']]] |
C[C@@H]1CC[C@H]2C(C)(COC(=O)c3cccs3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 | {
"ESOL (logS)": -6.506753800000003,
"LogP": 3.9094000000000033,
"Molecular Weight": 394.4890000000002,
"QED": 0.5721520497072192
} | C20H26O6S | ['[13*]C1(C)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[13*]C1(C)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3', ['8', '13']]] |
O=C(NC(=O)c1c(O)cccc1O)NC1c2ccccc2-c2cc(C(F)(F)F)ccc21 | {
"ESOL (logS)": -6.173249200000001,
"LogP": 4.326000000000001,
"Molecular Weight": 428.3660000000001,
"QED": 0.4884976042527826
} | C22H15F3N2O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(O)cccc1O', '[5*]NC1c2ccccc2-c2cc([16*])ccc21', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1c2ccccc2-c2cc([16*])ccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(O)cccc1O', ['6', '16']], ['[8*]C(F)(F)F', '[5*]NC1c2ccccc2-c2cc([16*])ccc21', ['8', '16']]] |
C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4ncccc4F)nn23)C[C@@H](N)[C@@H]1O | {
"ESOL (logS)": -6.096148800000001,
"LogP": 2.2133,
"Molecular Weight": 434.4790000000001,
"QED": 0.44758333298721675
} | C22H23FN8O | ['[5*]N1C[C@@H](N)[C@H](O)[C@@H](C)C1', '[16*]c1ccncc1[16*]', '[5*]N[5*]', '[14*]c1ccc2cnc([14*])n2n1', '[14*]c1ncccc1F'] | [['[5*]N[5*]', '[14*]c1ccc2cnc([14*])n2n1', ['5', '14']], ['[5*]N1C[C@@H](N)[C@H](O)[C@@H](C)C1', '[16*]c1ccncc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[14*]c1ccc2cnc([14*])n2n1', '[14*]c1ncccc1F', ['14', '14']]] |
Cc1ccccc1CCC(=O)N1CCOC2CCC1C2OCC1CC1 | {
"ESOL (logS)": -8.172446,
"LogP": 3.1126200000000015,
"Molecular Weight": 343.4670000000001,
"QED": 0.7965595548033152
} | C21H29NO3 | ['[16*]c1ccccc1C', '[1*]C(=O)CC[8*]', '[5*]N1CCOC2CCC1C2[15*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCOC2CCC1C2[15*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCOC2CCC1C2[15*]', ['3', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CCN(CC)CCn1ccc2ccc(NC(=O)CCCCCCC(=O)NO)cc2c1=O | {
"ESOL (logS)": -13.505917800000002,
"LogP": 3.1278000000000006,
"Molecular Weight": 430.5490000000003,
"QED": 0.25732404065917697
} | C23H34N4O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[8*]', '[9*]n1ccc2ccc([16*])cc2c1=O', '[5*]N[5*]', '[1*]C(=O)CCCCCCC(=O)NO'] | [['[1*]C(=O)CCCCCCC(=O)NO', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc2ccc([16*])cc2c1=O', ['5', '16']], ['[4*]CC[8*]', '[9*]n1ccc2ccc([16*])cc2c1=O', ['8', '9']]] |
c1ccc(C(CNc2ccnc(C3CC3)n2)N2CCOCC2)cc1 | {
"ESOL (logS)": -7.684275600000001,
"LogP": 2.8394000000000013,
"Molecular Weight": 324.42800000000005,
"QED": 0.8853220440812986
} | C19H24N4O | ['[16*]c1ccccc1', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[15*]C1CC1', '[5*]N1CCOCC1'] | [['[4*]CC([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1ccnc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CCOC(=O)/C=C/c1oc2ccc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)c2c1C | {
"ESOL (logS)": -12.293885400000004,
"LogP": 6.787420000000006,
"Molecular Weight": 558.0340000000002,
"QED": 0.18261683080680988
} | C31H28ClN3O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1oc2ccc(Cl)c([16*])c2c1C', '[3*]O[3*]', '[16*]c1ccncc1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])c2ccccc21', '[15*]C1CC1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])c2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1oc2ccc(Cl)c([16*])c2c1C', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccncc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])c2ccccc21', '[15*]C1CC1', ['5', '15']], ['[1*]C... |
CCNC(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1 | {
"ESOL (logS)": -7.257738600000002,
"LogP": 3.129900000000002,
"Molecular Weight": 345.4680000000002,
"QED": 0.66785739160565
} | C18H23N3O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nc2ccccc2c1=O', '[15*]C1CCCCC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
Cc1ccc2c(/C=C(\C#N)C(=O)N(C)c3ccccc3)cn(CC(=O)O)c2c1 | {
"ESOL (logS)": -7.795863400000001,
"LogP": 3.604300000000001,
"Molecular Weight": 373.41200000000015,
"QED": 0.5467650349683923
} | C22H19N3O3 | ['[7*]=Cc1cn([9*])c2cc(C)ccc12', '[1*]C(=O)C(=[7*])C#N', '[5*]N([5*])C', '[16*]c1ccccc1', '[8*]CC(=O)O'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[7*]=Cc1cn([9*])c2cc(C)ccc12', '[1*]C(=O)C(=[7*])C#N', ['7', '7']], ['[8*]CC(=O)O', '[7*]=Cc1cn([9*])c2cc(C)ccc12', ['8', '9']]] |
COc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2cc1NC(=O)C1CSSC1 | {
"ESOL (logS)": -11.381421600000003,
"LogP": 6.135840000000004,
"Molecular Weight": 519.6520000000002,
"QED": 0.279146754178802
} | C26H25N5O3S2 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[16*]c1ccc(C)nc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CSSC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)nc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5'... |
CCC1(O)CCN(C(=O)c2ccc3sc(C)nc3c2)CC1O | {
"ESOL (logS)": -4.074717400000001,
"LogP": 1.95262,
"Molecular Weight": 320.4140000000001,
"QED": 0.8868851505085963
} | C16H20N2O3S | ['[8*]CC', '[5*]N1CCC([15*])(O)C(O)C1', '[1*]C([6*])=O', '[16*]c1ccc2sc(C)nc2c1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(O)C(O)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2sc(C)nc2c1', ['6', '16']], ['[8*]CC', '[5*]N1CCC([15*])(O)C(O)C1', ['8', '15']]] |
CCN(CCc1nccs1)S(=O)(=O)c1c(F)cccc1Cl | {
"ESOL (logS)": -8.1878894,
"LogP": 3.188900000000002,
"Molecular Weight": 348.852,
"QED": 0.8051643702381993
} | C13H14ClFN2O2S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[14*]c1nccs1', '[12*]S(=O)(=O)c1c(F)cccc1Cl'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1c(F)cccc1Cl', ['5', '12']], ['[4*]CC[8*]', '[14*]c1nccs1', ['8', '14']]] |
Cc1nn(C)cc1CCC(=O)NCC(c1cccnc1)C(C)C | {
"ESOL (logS)": -8.285120200000001,
"LogP": 2.612120000000001,
"Molecular Weight": 314.43300000000005,
"QED": 0.8543733721210235
} | C18H26N4O | ['[16*]c1cn(C)nc1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CC([8*])C(C)C', '[16*]c1cccnc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1cn(C)nc1C', ['8', '16']], ['[4*]CC([8*])C(C)C', '[16*]c1cccnc1', ['8', '16']]] |
Cc1cccc(C(C)C)c1NC(=O)NC(C)C(C)C | {
"ESOL (logS)": -6.928046000000002,
"LogP": 4.284420000000003,
"Molecular Weight": 262.39700000000005,
"QED": 0.8349119149106765
} | C16H26N2O | ['[16*]c1cccc(C)c1[16*]', '[8*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]C(C)C', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
O=c1[nH]nc(CN2CCC(OCC3CCCO3)CC2)[nH]1 | {
"ESOL (logS)": -4.9910727999999995,
"LogP": 0.25799999999999984,
"Molecular Weight": 282.34399999999994,
"QED": 0.8090692415916454
} | C13H22N4O3 | ['[14*]c1n[nH]c(=O)[nH]1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1', ['8', '14']]] |
C[C@H](CCO)CNc1ncnc2cccc(F)c12 | {
"ESOL (logS)": -6.0751508,
"LogP": 2.1993,
"Molecular Weight": 249.289,
"QED": 0.8525341426917024
} | C13H16FN3O | ['[4*]C[C@H](C)CCO', '[5*]N[5*]', '[14*]c1ncnc2cccc(F)c12'] | [['[4*]C[C@H](C)CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2cccc(F)c12', ['5', '14']]] |
Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ncc[nH]1 | {
"ESOL (logS)": -6.5920118000000025,
"LogP": 4.328820000000004,
"Molecular Weight": 312.396,
"QED": 0.5611579299838562
} | C21H18N3+ | ['[14*]c1cc([16*])cc(C)[n+]1-c1ncc[nH]1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[14*]c1cc([16*])cc(C)[n+]1-c1ncc[nH]1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1cc([16*])cc(C)[n+]1-c1ncc[nH]1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1nnc(SCc2nnc(C3CC3)o2)n1N | {
"ESOL (logS)": -4.307681199999999,
"LogP": 0.8530199999999999,
"Molecular Weight": 252.30299999999997,
"QED": 0.6362036291313307
} | C9H12N6OS | ['[14*]c1nnc(C)n1N', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[15*]C1CC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc(C)n1N', ['11', '14']], ['[14*]c1nnc([14*])o1', '[15*]C1CC1', ['14', '15']]] |
COc1cccc2c1N(Cc1cc(=O)n3nc(C)sc3n1)CCC2 | {
"ESOL (logS)": -5.246145400000001,
"LogP": 2.42082,
"Molecular Weight": 342.42400000000015,
"QED": 0.7315110817572278
} | C17H18N4O2S | ['[3*]OC', '[5*]N1CCCc2cccc([16*])c21', '[4*]C[8*]', '[14*]c1cc(=O)n2nc(C)sc2n1'] | [['[3*]OC', '[5*]N1CCCc2cccc([16*])c21', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCc2cccc([16*])c21', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)n2nc(C)sc2n1', ['8', '14']]] |
CNC(=O)c1ccccc1C#CCNC(=O)c1c(F)cccc1Cl | {
"ESOL (logS)": -5.5843186,
"LogP": 2.6202000000000005,
"Molecular Weight": 344.773,
"QED": 0.8409059847780603
} | C18H14ClFN2O2 | ['[5*]NC', '[1*]C([6*])=O', '[4*]CC#Cc1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#Cc1ccccc1[16*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[4*]CC#Cc1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1Cl', ['6', '16']]] |
CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2cc(C)[nH]n2)c1C | {
"ESOL (logS)": -8.6034446,
"LogP": 3.865540000000001,
"Molecular Weight": 368.41200000000003,
"QED": 0.6484296046995971
} | C20H21FN4O2 | ['[6*]C(C)=O', '[9*]n1c([14*])cc([16*])c1C', '[16*]c1ccc(F)cc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1cc(C)[nH]n1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)[nH]n1', ['5', '14']], ['[6*]C(C)=O', '[9*]n1c([14*])cc([16*])c1C', ['6', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c([14*])cc([16*])c1C', ['8', '9']], ['[9*]n1c([14*])cc([16*])c1C', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Nc1cc(F)ccc1Nc1ccc2c(c1)CCc1ccccc1C2=O | {
"ESOL (logS)": -5.873836600000002,
"LogP": 4.481100000000002,
"Molecular Weight": 332.37800000000004,
"QED": 0.6803314291097718
} | C21H17FN2O | ['[16*]c1ccc(F)cc1N', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCc1ccccc1C2=O'] | [['[5*]N[5*]', '[16*]c1ccc(F)cc1N', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCc1ccccc1C2=O', ['5', '16']]] |
CCN(CC)CCCC(C)/N=c1\cc(-c2ccccc2)sc2ccc(Cl)cc12 | {
"ESOL (logS)": -12.301513000000003,
"LogP": 6.6329000000000065,
"Molecular Weight": 413.03000000000014,
"QED": 0.4048381749506676
} | C24H29ClN2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCCC(C)/N=c1\\cc([14*])sc2ccc(Cl)cc12', '[16*]c1ccccc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC(C)/N=c1\\cc([14*])sc2ccc(Cl)cc12', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC(C)/N=c1\\cc([14*])sc2ccc(Cl)cc12', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1OC | {
"ESOL (logS)": -10.383932800000002,
"LogP": 3.6320000000000014,
"Molecular Weight": 472.54400000000015,
"QED": 0.4433185764479135
} | C22H20N2O6S2 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1SC(=S)N([10*])C1=O', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)O', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1SC(=S)N([10*]... |
Cc1cc(C(=O)NC(C)c2nc3ccccc3o2)c2c(C)nn(C)c2n1 | {
"ESOL (logS)": -5.7911670000000015,
"LogP": 3.217340000000002,
"Molecular Weight": 349.3940000000001,
"QED": 0.6136382717884734
} | C19H19N5O2 | ['[16*]c1cc(C)nc2c1c(C)nn2C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1nc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2c1c(C)nn2C', ['6', '16']], ['[4*]C([8*])C', '[14*]c1nc2ccccc2o1', ['8', '14']]] |
O=C(CC1CCN(C(=O)c2cc[nH]n2)CC1)N1CCOCC1 | {
"ESOL (logS)": -3.9512732000000006,
"LogP": 0.5107999999999999,
"Molecular Weight": 306.36600000000016,
"QED": 0.882391164384768
} | C15H22N4O3 | ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1cc[nH]n1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
C=CCNC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1 | {
"ESOL (logS)": -8.692801800000002,
"LogP": 2.8297000000000008,
"Molecular Weight": 347.4340000000001,
"QED": 0.7452558659179388
} | C19H26FN3O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8',... |
C[N+](C)(C)CC(O)CC(=O)O.[Cl-] | {
"ESOL (logS)": -1.576790400000001,
"LogP": -3.467799999999997,
"Molecular Weight": 197.66199999999998,
"QED": 0.46091466904067596
} | C7H16ClNO3 | ['[5*][N+](C)(C)C', '[4*]CC(O)CC(=O)O', '[Cl-]'] | [['[4*]CC(O)CC(=O)O', '[5*][N+](C)(C)C', ['4', '5']]] |
CCOC(=O)C=C(Nc1ccc(OC)cc1N)c1ccncc1 | {
"ESOL (logS)": -7.388568399999999,
"LogP": 2.6885000000000003,
"Molecular Weight": 313.35699999999997,
"QED": 0.4842634382925104
} | C17H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[5*]NC(=[7*])c1ccncc1', '[16*]c1ccc([16*])c(N)c1', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[5*]NC(=[7*])c1ccncc1', '[16*]c1ccc([16*])c(N)c1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[5*]NC(=[7*])c1ccncc1', ['7', '7']]] |
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc[nH]n1 | {
"ESOL (logS)": -5.024605599999999,
"LogP": 2.5606,
"Molecular Weight": 271.1979999999999,
"QED": 0.9010891265107362
} | C11H8F3N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']]] |
Cc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1C | {
"ESOL (logS)": -5.618174400000001,
"LogP": 1.7516399999999999,
"Molecular Weight": 340.4260000000001,
"QED": 0.883956779565019
} | C14H16N2O4S2 | ['[12*]S(=O)(=O)c1ccc(C)c(C)c1', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(C)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']]] |
Cc1cc(=O)oc(C)c1C(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C | {
"ESOL (logS)": -3.9165166000000005,
"LogP": 2.7457600000000006,
"Molecular Weight": 312.369,
"QED": 0.8119112584540481
} | C18H20N2O3 | ['[16*]c1c(C)cc(=O)oc1C', '[6*]C(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C'] | [['[6*]C(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C', '[16*]c1c(C)cc(=O)oc1C', ['6', '16']]] |
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