CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
2,735,296 | NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O |
129,921,209 | CC(Cl)C(C)(Cl)C=O |
66,989,860 | c1ccc(CO[Si](c2ccccc2)(c2ccccc2)C2CCCCC2)cc1 |
141,120,788 | Clc1csc2ncoc12 |
17,750,815 | COc1cccc(C(F)(F)F)c1Cl |
34,883,552 | COc1ccc2c(CCNc3nnc(-c4ccc(Cl)cc4)c(=O)n3N)c[nH]c2c1 |
42,557,374 | O=C(N[C@@H]1CCCc2nc(N3CCC(CO)CC3)ncc21)c1ccsc1 |
97,348,504 | O=C(c1ccc(N2CCCC2)nc1)N1CCC[C@H](S(=O)(=O)NC2CCCC2)C1 |
148,546,855 | CCCCCCSC(=CCCSCC)CCCCSC(C)C |
125,036,018 | C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2[C@@H]1[C@@H]1CC[C@](C)(O)[C@]1(C)C[C@H]2O |
163,454,028 | CCCC(CCN)OCc1cc2c(NCCNC(C)=O)nc(-c3ccccc3)nc2[nH]1 |
157,105,489 | BrCc1ccccc1.CC(=O)CBr.CCOC(=O)C(C)=O.CCOC(=O)CN(CC(C)=O)c1ccc(OC)cc1.CCOC(=O)c1c(O)c(O)c(C(C)=O)n1-c1ccc(OC)cc1.CCOC(=O)c1c(OCc2ccccc2)c(C)c(C(C)=O)n1-c1ccc(OC)cc1.COc1ccc(N)cc1 |
157,993,805 | CCCCC(CC)CCC.CCCCC(CC)CCC.CCCCCC(CC)CC.CCCCCCC(C)CC.CCCCCCCCCC |
154,054,594 | Cc1ccc(CNC(=O)n2nc(-c3cc(NC(=O)c4cccs4)ccc3O)cc2C2CCC2)cc1 |
69,840,137 | COc1ccc2c(c1OC)OC(=Cc1ccc(O)c(O)c1)C2=O |
73,044,208 | C#CCC1C(=O)C(C)(C)C(O)CC(=O)OC(C(Cl)=Cc2csc(C)n2)CC2OC2(C)CCCC(C)C1O |
137,169,696 | CCCn1ccnc1CN1CCO[C@@H](CCc2cc(=O)[nH]cn2)C1 |
86,335,367 | CCOC(=O)[C@@H](C#N)c1cccc(C)n1 |
2,994,739 | Cc1ccccc1C(=O)Nc1cccc(N(C)C)c1 |
118,231,035 | CCN1C(=O)c2cc(C#N)c(/N=N/c3cc4c(c5cccc(O)c35)N(CC(O)COc3ccccc3)CC(O)C4)c(Br)c2C1=O |
134,309,384 | O=P(c1ccccc1)(c1ccccc1)c1c(-c2ccc3c4ccccc4c4nc5ccccc5n4c3c2)c2ccccc2c2ccccc12 |
143,389,239 | CCCc1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1 |
8,090,269 | CC(C)(C)c1ccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)C3CCC3)cc2)cc1 |
68,247,775 | CCCCOc1cc(C2CC2)cc([C@@H](O)CNCCc2ccccc2)c1 |
59,041,651 | Cc1cc(NC(=O)OCc2ccccc2)cc(C)c1Oc1ccc(O)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1 |
136,919,699 | CCOc1ccc(/C=N\Nc2nc(C)cs2)c(O)c1 |
155,621,076 | C=C[n+]1ccn(Cc2ccc(Cn3cc[n+](CCn4c5ccc(N(c6ccc(CO)cc6)c6ccc(OC)cc6)cc5c5cc(N(c6ccc(CO)cc6)c6ccc(OC)cc6)ccc54)c3)cc2)c1 |
13,175,695 | CN1CCN2c3ccc(Cl)cc3C(c3ccco3)=NCC2C1 |
135,765,392 | CC(=O)Nc1ccc(N(CC2CCCCC2)S(=O)(=O)c2ccccc2/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)cc1 |
2,810,580 | O=C(Nc1ccc(F)cc1)NC1CCN(Cc2c(F)cccc2Cl)CC1 |
98,195,786 | COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 |
22,102,922 | CN(C)C(=O)c1cc(Oc2nc(S(C)(=O)=O)nc(OC(CO)C(=O)O)c2[N+](=O)[O-])cc(C(=O)O)c1 |
134,452,532 | Cc1nc2ccc(C)c(-c3cc(C)c4c(c3)CC(=O)N4)n2n1 |
136,484,421 | N#Cc1ccc(Nc2c/c(=N\C3CC3)n3nc/c(=C/c4[nH]c(=O)[nH]c4O)c3n2)c(C(F)(F)F)c1 |
70,906,781 | O=C(NCC1(c2ccc(-c3cccc(CO)c3)cc2)CCNCC1)Nc1cc(Cl)cc(Cl)c1 |
169,149,623 | [B]C(C)(N)Cc1cc(OC)c2c(c1)OC(F)(F)O2 |
167,092,331 | C/C=C/c1c(C(=O)O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12 |
121,288,480 | CCC1O[C@H](OCC2O[C@H](Sc3ccccc3)C(C)[C@@H](O[C@H]3O[C@@H](CC)[C@@H](C)C(C)C3C)[C@@H]2C)C(C)[C@@H](C)[C@@H]1C |
157,143,142 | O=C(NC(C(=O)Nc1ccc(C2(CCN3CCOCC3)CC2)cc1)c1ccccc1)c1ccc(Cl)s1 |
16,303,774 | COCCN(Cc1nnc(-c2cccs2)o1)C(=O)Cc1c(C)nc2ccccc2c1C |
90,108,787 | CC(=O)OCCCOc1ccc(-c2cc3nccnc3c(NC[C@@H]3CNCCO3)n2)cc1 |
340,421 | C=C1CC(C)(Cn2cnc3c(Cl)ncnc32)OC1=O |
95,891,723 | CCCCC(=O)N1CCC[C@H](c2cc(N3CCOCC3)nc(C)n2)C1 |
141,532,327 | CCC1(C)C=CC(C(=O)Oc2ccccc2)=C(NC(=O)c2ccc(C)cc2)C1 |
84,075,652 | COC(=O)C1NC(=O)OC1C1CC1 |
2,833,227 | Cc1cccc(Nc2nc3nonc3nc2Nc2cccc(Cl)c2Cl)c1C |
160,048,496 | Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C2(C(=O)O)CCCC2)c1.Cc1ccc(CN2CCNCC2)c(C2(C(=O)O)CCCC2)c1 |
69,219,104 | COc1cc(Cl)cc(OCc2ccccn2)c1 |
141,846,974 | C[C@H]1CC[C@@H]2CCC21 |
143,290,133 | Cc1ccc(-c2nnc(C3=CCC(C)C=C3)o2)cc1.Cc1nnc(C)o1 |
122,446,459 | CC(C)C(=O)NCCOc1ccc(-c2nc3ncc(Cl)c(NC4CCN(C)CC4)c3[nH]2)cc1 |
117,841,806 | Cc1ccc(-c2nc(Br)cnc2N)cn1 |
7,148,711 | NNc1nc(-c2ccc(N)c(Br)c2)cs1 |
163,484,506 | CC[IH]CC1(C)OB(c2cc(NC(=O)c3ccnc(C(C)(C)C)c3)ccc2C)OC1(C)C |
169,677,834 | O=C(OCc1ccccc1)c1ccc(OCCOCCOCCO)cc1 |
59,769,150 | CC(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSCSC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2 |
49,679,144 | CCc1ccccc1NC(=O)Cc1csc(NC(=O)Nc2ccccc2)n1 |
69,718,776 | CCCCCCCCC(O)(Oc1ccccc1)C(OCC)(OCC)OCC |
126,252,361 | C[C@H](NC(=O)/C(C#N)=C\c1cc(Br)ccc1OCc1ccccc1C#N)c1ccccc1 |
146,550,874 | COC(=O)[C@H](C/N=C(/NC#N)SC)NC(=O)OC(C)(C)C |
58,170,889 | COCCNc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCCC2c2ccn(C)c(=O)c2)C2CC2)c1 |
147,315,159 | O=c1c2ccccc2c2cc(-c3ccccc3)cc3c4cc(-c5ccc(CC6c7ccccc7-c7ccccc76)cc5)ccc4n1c23 |
25,254,168 | COc1cccc2c1N(C(C)=O)C(C)CC2Nc1ccccc1 |
10,114,841 | CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CC(C)=O)CC3)c(F)c2)C(=O)O1 |
58,120,591 | CC(C)(Br)C(=O)CCCCCCCCCO |
144,563,957 | CC.CC1CCOCC1O |
154,962,323 | COC(=O)c1ccc(OCCNc2c(CN)nc(Cl)nc2OC)cn1 |
161,965,306 | C[C@H]1Cc2[nH]nc(C3CCCC3)c2CN1.C[C@H]1Cc2[nH]nc(C3CCCC3)c2CN1C(=O)OC(C)(C)C |
169,321,779 | COC(=O)c1ccc(-c2cc(C(=O)N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(=O)Nc3cccc(S(=O)(=O)C(F)(F)F)c3)c(OC)cc2F)cc1N(C)C |
46,332,487 | Cc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)N4CCC(C)CC4)c3)s2)cc1 |
58,205,356 | C=C(C)C(=O)N(CC)C1C2CC3CC1CC(C2)C3C(=O)O |
24,208,248 | O=c1c2ccccc2nc(SCc2ccon2)n1-c1ccc2ccccc2c1 |
154,465,398 | O=C(Nc1ccc(Br)cc1)OC1C=CC=CO1 |
166,657,446 | CCC1=C(C(=O)NCc2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)cc2)N2C=CC=CC2=CC2CC12 |
158,499,782 | C=CC.C=CC=Cc1ccccc1 |
139,631,551 | Nc1cc2c3ccccc3c(Cl)cc2c2ccccc12 |
145,581,758 | Cc1cccc2c1oc1c(N(c3ccc(C4=CC=CCC=C4)cc3-c3ccccc3)c3ccc4ccc5c(N(c6ccc(-c7ccccc7)cc6-c6ccccc6)c6cccc7c6oc6c(C)cccc67)ccc6ccc3c4c65)cccc12 |
49,671,428 | CCOC(=O)CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1 |
140,995,637 | CC(C)(C)OC(=O)C1CCCC2(CCC(=O)N2)C1 |
164,642,470 | CN(C)c1ncc(CN[C@H](c2cccc(Cl)c2)C(F)F)cn1 |
44,432,943 | CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc([N+](=O)[O-])cc3)n(CCCN3CCCCC3)c2c1 |
142,752,093 | C=CC(=O)Nc1cccc(-c2cc(CN3CCN(C(=O)C4=CC4)CC3)cc(Nc3ncc(C)s3)c2)c1 |
57,851,584 | CO[C@@H](C)c1nnnn1-c1cc(C(=O)NC(C)c2cncnc2)cc(-c2ccc(C)cc2)c1 |
140,145,202 | CNC(=O)Cc1cnn(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)c1 |
53,898,374 | Nc1ncc2ncn(CCC(CO)(CO)CCO)c2n1 |
43,623,756 | COC(=O)c1cc(C)ccc1NC(=O)Cn1cccn1 |
13,126,798 | CN(C(=O)c1ccc(C#N)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 |
25,226,853 | COc1cc(Nc2cc(C#N)cn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1 |
125,419,634 | C[C@@H](C(=O)NC[C@@H]1CCCN(Cc2noc(C(C)(C)C)n2)C1)C1CC1 |
157,945,138 | Cc1ccc(-n2ccc3nc(COc4cccc(F)c4)cn3c2=O)cc1.Cc1ccc(-n2ccc3nc(COc4ccccc4)cn3c2=O)cc1F.Cc1ccc(-n2ccc3nc(COc4ccccc4)cn3c2=O)nc1.Cc1ccc(-n2ccc3nc(COc4ccccc4)cn3c2=O)nc1C.Cc1ccc(N2CCc3nc(COc4cccc(F)c4)cn3C2=O)cc1.Cc1ccc(N2CCc3nc(COc4ccccc4)cn3C2=O)cc1F.Cc1cccc(-n2ccc3nc(COc4ccccc4)cn3c2=O)n1.O=C1N(c2cccc(F)c2)CCc2nc(COc3cccc... |
69,182,212 | CCN1CCN(C2(c3nccc4ccccc34)C=CC=C(OCCO[Si](C)(C)C(C)(C)C)C2)CC1 |
125,055,288 | Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 |
144,173,449 | CCOC(=O)c1cc(NOC)ccc1OCC(F)F |
125,672,056 | Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)ccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1 |
169,561,226 | C#CCNC(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)COCCC(=O)NCCCN |
69,618,914 | CN(C)CCC(=O)Cc1ccc(Cl)cc1 |
23,506,470 | C=C(C)C1=NC(CC)CO1 |
142,586,639 | O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)[C@@H]3C[C@H](O)c4cc(Cl)ccc4O3)(C1)C2 |
161,367,699 | Cc1ccc([C@@H]2C(CC[C@H](C)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1.O=C1C(CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 |
160,272,868 | C.CCOC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1[C@H](C2)[C@H]2C[C@@H]1[C@@H](C)C2.CCOC(=O)c1coc(C(C)=O)c(OCc2ccccc2)c1=O.COC(=O)[C@@H]1C2CC([C@@H](C)C2)N1C(=O)OC(C)(C)C.C[C@H]1CC2CC1N(C(=O)OC(C)(C)C)[C@@H]2CN1C(=O)c2ccccc2C1=O.C[C@H]1CC2CC1N(C(=O)OC(C)(C)C)[C@@H]2CO.C[C@H]1C[C@@H]2C[C@H]1N1C(=O)c3c(O)c(=O)c(C(=O)NCc4c(F)cc(... |
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