CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
159,607,525 | BrB(Br)Br.C.C.C#CC.CN.CNC(=O)c1c(C)oc2cc(O)ccc12.CNC(=O)c1c(C)oc2cc(OC)ccc12.COc1ccc(I)c(O)c1.COc1ccc2c(C(=O)Cl)c(C)oc2c1.COc1ccc2cc(C)oc2c1.COc1cccc(O)c1.Cl[Al](Cl)Cl.II.O=C(Cl)C(=O)Cl.[H]N=C(N(C)C)N(C)C |
58,042,503 | CC(C)(C)Oc1ncc(Cc2cc(F)c(C(=O)NS(C)(=O)=O)cc2F)cc1Cl |
163,924,917 | C=CC(=O)N(CC)[C@@H]1CCCN(C2=CNC(C)C=C2c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)C1 |
95,816,373 | CC(=O)NCc1cnc([C@@H]2CCCN2C(=O)C2CCC2)cc1C(F)(F)F |
156,252,139 | C=CCOc1cc(Cl)c(Cl)cc1C(N[S@@+]([O-])C(C)(C)C)C1CCN(C(=O)C(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)CC1 |
154,438,073 | N#CNOC(F)(F)F |
4,933,975 | CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1 |
97,625,977 | CCOC(=O)/C(C)=N/OCc1ccc(C)cc1 |
16,799,499 | Cc1ccc(-n2ncc3c(=O)n(CC(=O)NCc4ccccc4Cl)cnc32)c(C)c1 |
100,424,079 | CCCc1ccc(OCCNC(=O)[C@H](CC)Sc2ccc(Cl)cc2)cc1 |
66,562,241 | CS(=O)(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3noc(C4CC4)n3)CC2)nc1 |
28,697,710 | Cc1ccc(OC2CCN(CCn3ncc4ccccc43)CC2)cc1 |
162,757,089 | Cc1nc(CNC(=O)N2CCCC2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1 |
161,548,663 | CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCC[Sn+2]CCCC.O=P(O)(O)O |
66,925,867 | CCCCOP(O)Oc1ccc(C)cc1C(C)(C)C |
10,017,257 | FC(F)Oc1ccc(Br)cc1OCC1CC1 |
54,041,210 | C=C(C(=O)Oc1ccccc1)C(CC(C)Br)CC(Br)CCC |
59,854,313 | N[C@H]1C(O)O[C@H]([C@H](O)C(=O)O)[C@H](O)[C@H]1O |
17,026,281 | CCCCn1nc(C)c2c(C(F)F)cc(-c3cnn(C)c3C)nc21 |
54,250,255 | CNC(=S)NCCN(C)c1nccnc1N |
89,604,038 | NN=NS(=O)(=O)c1cc(/N=N/c2ccc(-c3ccccc3)nc2)c(/N=N/N)c2ccccc12 |
17,905,495 | C#Cc1ccc(Nc2c(C(=O)O)cc(Br)c(F)c2F)c(Cl)c1 |
164,146,905 | C/C=S(\c1ccc(OC(F)(F)F)cc1)N1Cc2ccc(C(F)(F)F)nc2Nc2ccc(I)cc21 |
124,863,070 | CSCC[C@@H](NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1)C(=O)O |
142,170,621 | CNC(=O)CSCC(O)c1ccc(-c2ccc(Cl)cc2)cc1 |
59,466,752 | CCN(C(=O)OC(C)(C)C)c1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)OCc2ccc(OC)cc2)c2c(c1)OC(C)(C)OC2=O |
118,540,974 | CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)C(=O)N1CCN(C(=O)O)CC1)C(=O)N[C@H](CN[C@@H](CC(C)C)C(=O)[C@]1(C)CO1)Cc1ccccc1 |
163,405,237 | CC(C)(O)c1ccc(NC(=O)c2cccn(-c3ccc(F)cc3C#N)c2=O)cc1 |
45,886,392 | O=C(NCCN1CCCCCC1)c1ccc(Cl)cc1[N+](=O)[O-] |
166,137,442 | C/C=C\C(C)(C)C.O=C(c1cc2c(s1)-c1ccccc1SC2)N1CCN(c2ccc(O)cc2)CC1 |
162,708,407 | CC(C)(c1ccccc1)c1ccnc(-c2ccccc2)c1.[Ir].c1ccc(Cc2ccnc(-c3ccccc3)c2)cc1 |
58,967,642 | O=C(NCc1ccc(Cl)cc1)c1cn(CCCN2CCC(Oc3ccc(F)cc3)CC2)c2ccccc12 |
17,487,721 | CCCCc1ccc(NC(=O)CC2(C(=O)O)CCCC2)cc1 |
92,638,364 | COc1ccc(CN2CCO[C@@H](c3cc(C(N)=O)c4ccccc4n3)C2)c(OC)c1 |
70,652,417 | COc1ccc2oc(C(=O)N[C@@H](Cc3ccc(-c4cccnc4)cc3)C(=O)O)cc2c1 |
100,676,736 | COc1cccc(CCCNC(=S)Nc2ccc(C(=O)N(C)C)cc2)c1 |
71,072,772 | CCC(C)(C)c1nccc2cc(OC)c(OC)cc12 |
21,084,827 | O=C(O)C1=C(C(=O)NCCCCc2ccccc2)CCC1 |
160,296,569 | C=C(C)C(=O)OCCCC(=O)CCCCCNC(=O)C(C)(C)CC.C=C(C)C(=O)OCCCC(=O)Cc1ccc(NC(=O)C(C)(C)CC)cc1.C=C(C)C(=O)OCCNC(=O)NCCCNC(=O)C(C)(C)CC.CCC(C)(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)(C)C(=O)OCCOP(=O)(O)O |
87,723,744 | C.O=Nc1ccccc1O |
152,762,151 | CC(S)Cn1ccnc1 |
2,809,901 | O=C(c1c(F)cccc1F)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1 |
59,780,186 | CN(CC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCCON)CC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCCON |
134,502,400 | CC(C)OCC1CN(CC(C)OCC2COCCN2C)CCO1 |
67,267,845 | CC#Cc1cnc(-c2ccccc2)nc1N |
139,762,351 | Fc1ccc(N(c2ccccc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1 |
70,691,937 | CCC(C(=O)NC(CC)(CC)c1cn(-c2ccc(O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)c(C(F)F)c2)nn1)c1ccccc1 |
124,768,244 | CC1=C/C(=N/NC(N)=O)[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@H](C)[C@@H]1C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C |
35,137,062 | NN1C(=S)N=NC1=C1C=CN(CC(=O)Nc2cc(Cl)ccc2Cl)C=C1 |
143,425,847 | C=CC(=CC/C=C\C)C(N)=O.C=S |
156,530,394 | N[C@@H](Cc1ccccc1)C(=O)NCCOC1C#CCCCCC1 |
95,723,204 | CCCN(CC)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1C |
135,189,858 | CC1C[S+]([O-])C(C)(C2CC2)C(N)=N1 |
158,789,593 | C#CC(C)C.CC#CC(C)C.CC(C)C#CC1CC1.CC(C)C#Cc1ccccc1.CC(C)CN(C)C(C)C.CC(C)N1CCC1.CC(C)N1CCCC1.CC(C)N1CCOCC1.CC(C)NCCN1CCOCC1.CC(C)OCc1ccccc1.CC(C)c1ccc(Cl)cc1.CC(C)c1cccc(Cl)c1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccn[nH]1.CC(C)c1ccncc1.CC(C)c1cn(C)cn1.CC(C)c1cn[nH]c1.CC(C)c1cncn1C.CC(C)c1cncnc1.C... |
169,615,029 | Cc1cc(Nc2cnc3cccc(N4CC5CC[C@@H](C4)N5CCC#N)c3n2)n[nH]1 |
100,395,635 | CCc1ccc(CC(=O)NCCSCc2c(F)cccc2Cl)cc1 |
86,789,905 | O=C(CCc1ccc(O)c(Cl)c1)Nc1cc(C2CCOCC2)[nH]n1 |
58,052,989 | Cc1ccc2c(c1)C(NCCCS(=O)(=O)O)CC2 |
126,714,108 | CO[C@H]1CC(CCCC(=O)O)C2C3CCc4cc(O)ccc4C3CC[C@@]21C |
10,977,455 | C/C1=C/C(=O)CCCCCCCCCCCC1 |
155,378,146 | CC[C@@H](n1cnc2c(N)nc3ccccc3c21)C(C)(C)O |
155,371,202 | O=Cc1ccc(C=O)c(OCc2cccc(CO)n2)c1 |
100,144,343 | CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)c1 |
146,538,357 | COC1C=NC(C(C)NC(=O)COc2cccc(F)c2)=CC1 |
90,397,298 | c1ccc(-n2c3cccc4ccc5cc(-c6ccc(-c7c8ccccc8c(-c8cccc9ccccc89)c8ccccc78)cc6)cc2c5c43)cc1 |
144,973,966 | ON/C(CC1CC[C@H](c2ccccc2)C1)=N\c1cccc(Cl)c1 |
161,610,612 | Cc1ccccc1B(c1ccc(N2c3ccccc3C3(c4ccccc42)c2ccccc2N(c2ccc(B(c4ccccc4C)c4ccccc4C)cc2)c2ccccc23)cc1)c1ccccc1C.[C-]#[N+]c1ccc(-c2ccc(N3c4ccccc4C4(c5ccccc5N(c5ccc(-c6ccc(C#N)nc6)cc5)c5ccccc54)c4ccccc43)cc2)cn1.[C-]#[N+]c1ncc(-c2ccc(N3c4ccccc4C4(c5ccccc5N(c5ccc(-c6cnc(C#N)nc6)cc5)c5ccccc54)c4ccccc43)cc2)cn1.c1ccc(N2c3ccccc3C3... |
43,877,083 | Cc1nccn1-c1ccc(CNC(=O)COc2ccc(Br)cc2)cc1 |
25,427,100 | O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 |
19,898,987 | Cc1ccc(Cl)c(Nc2ccccc2-c2nsc(=O)o2)c1Cl |
99,957,909 | CCc1ccccc1O[C@@H](C)C(=O)NCCCc1ccccc1OC |
58,257,202 | COC1CC[C@]2(O1)[C@H]1C[C@H]1[C@H]1[C@@H]3[C@H]4C[C@H]4C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C |
54,372,048 | CCCCC(=O)C(=Cc1ccc(-c2ccccc2C#N)cc1)OC(C)=O |
142,803,912 | C=Cc1ccc(C)cc1-c1sc(C=C(C(=C)C)C(=C)C)cc1CC.CC.CC=S.Cc1ccc(C)cc1 |
159,940,054 | COc1ccc2c(c1C)n(-c1cc3c(c[n+]1C)sc1ccccc13)c1nc3c([BiH2])cccc3n21 |
146,300,799 | c1ccc(-c2cc3sc4ccccc4c3cc2-c2cccc3ccc4cccnc4c23)cc1 |
157,212,976 | C.C.CC(C)(C)C |
91,346,741 | COC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O |
139,508,273 | C=CC(=O)N1CC2(CCN(c3nc(SC4CCN(C)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1 |
168,727,710 | c1ccc(-c2cc(-n3c4ccccc4c4c(-c5ccccc5)cccc43)nc(-n3c4ccccc4c4c(-c5ccccc5)cccc43)c2)cc1 |
163,680,417 | COC1C(n2cnc3c(N)ncnc32)OC(C)(COP(=O)(O)OC2C(n3cnc4c(=O)[nH]c(N)nc43)OC(C)(CO)C2F)C1O[P+](=O)O |
143,678,224 | C[C@@H]1C[C@H](CC(C)(O)CCC(=O)O)OC2=C1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O |
69,281,855 | COc1cccc([C@H]2OC(=O)N[C@@H]2c2cncc(-c3ccccn3)c2)c1 |
21,910,686 | CCNCC1=C(c2ccccc2)S(=O)(=O)N(CC)C12CCCCC2 |
124,895,291 | CCS(=O)(=O)CCN1Cc2ccnn2[C@H](COc2ccccn2)C1 |
89,542,357 | COCCOc1cc2c(C)c(CCC(=O)N3CCOCC3)c(=O)oc2c(C=O)c1O |
66,730,577 | NC(=O)c1ccc2cncc(-c3ccc(CCC(=O)N4CCOCC4)cc3)c2c1 |
59,713,359 | Cc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C3CCOC3)c2C)cc1C |
49,654,230 | O=C(NCc1cccc(Cl)c1)C(=O)Nc1cccc(O)c1 |
166,721,290 | CC(C)(C)OC(=O)N1CCn2nc(NC3CCOC3)cc2C1 |
12,919,510 | CCCOc1ccc(N2CCCCC2)c(C(=O)NCCc2ccc(C(=O)O)cc2)c1 |
140,978,915 | Fc1[nH]c2ccccc2c1F |
57,939,501 | Cc1cc(F)ccc1[C@H]1C[C@@H](NC(=O)CS(C)(=O)=O)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
149,546,773 | CCCCCCC/C=C\CCCCCSCC(=O)CCCNC(=O)Nc1ccc(O)c(C(=O)O)c1 |
70,826,430 | O=C(Nc1ccc(-n2c(CF)nc3ccccc32)cc1)c1cccc(F)c1F |
97,482,148 | Cc1noc([C@@H]2CCC3(CCN(Cc4nccs4)CC3)O2)n1 |
7,388,493 | COCCn1nnnc1[C@@H](c1ccccc1OC)N1CCN(c2ccc(F)cc2)CC1 |
160,655,196 | CC(C)(C)S.CC(C)(C)S.CC(C)(C)S.CC(C)(C)S.CC(C)(C)S.CC(C)(C)S.CC(C)(C)S.CCCCCCCCc1cc(OC)c(OC)c(OC)c1.CCCCCCCCc1ccc(N(C)C)cc1.CCCCCCCCc1ccc2ccccc2c1.CCCCCCCCc1ccc2ccccc2n1.CCCCCCCCc1cccc(OCCCC)c1.CCCCCCCCc1ccnc2ccccc12.CCCCCCCCc1nccc2ccccc12 |
137,449,275 | CNc1cc(Nc2cccn([C@H]3CCC[C@@H](C#N)C3)c2=O)nc2c(C(=O)NC3CC3)cnn12 |
44,726,257 | Cc1ccc(-n2cnc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc32)c(C)c1 |
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