CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
110,869 | COc1cc(-c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccccc3)c(OC)c2)ccc1/N=N/C(C(C)=O)C(=O)Nc1ccccc1 |
70,534,438 | O=C(O)Cc1cccc2[nH]c3ccccc3c12 |
126,822,873 | CCc1[nH]c(=O)sc1S(=O)(=O)NCC1(CC)CC1 |
146,448,246 | CC(=O)OCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO.NC(=O)c1cccnc1 |
170,023,201 | Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4ccn(I)c4c3)C1=N2 |
54,090,236 | COc1ccc(Cn2cc(Br)c(C)c(NC(=O)[C@@H](N)Cc3ccc(C(C)(C)C(=O)OCc4ccccc4)cc3)c2=O)cc1 |
1,035,738 | CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccccc3C(F)(F)F)[C@H]2C1 |
158,062,443 | C=P(C)(C)CCC1OC(C)C(O)C1CP(=C)(C)C |
22,232,439 | CCOC(Cc1ccc(OCCN(CCCSc2ccccc2)C(=O)OCc2ccc(F)cc2F)cc1)C(=O)O |
138,593,270 | CNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1 |
95,856,817 | C[C@@H]1CN(Cc2ccnc(N3CCOCC3)n2)C[C@@H](C)O1 |
70,179,402 | CCOC(O)(C(=O)c1ccccc1)C(=O)c1ccccc1 |
134,390,897 | C1=CC2C3C4=C(C=CC3N(c3ccc(-c5cc(-c6ccc(C7=CCNC=C7)cc6)nc(-c6ccncc6)n5)cc3)C2C=C1)NC(c1ccccc1)O4 |
154,180,254 | c1ccc(CNC2=NCC(c3ccccc3)N2)cc1 |
19,803,269 | COCCOCCON1P(OCCOCCOC)N=P(OCCOCCOC)(OCCOCCOC)N(OCCOCCOC)P(OCCOCCOC)N(OCCOCCOC)P1OCCOCCOC |
92,750,873 | CC(C)[C@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccccc3)N2C1=O |
11,538,172 | COc1ccc(-n2nc(C(=O)N3CCN(C)CC3)cc2-c2cnn(C)c2)cn1 |
132,189,054 | CC(C)C(NC(=O)C(Cc1ccccc1)N(C)C(=O)COc1cccc(Cl)c1)C(=O)C(F)(F)F |
158,410,295 | Cc1ccc(S(=O)(=O)CN=Cc2ccccc2[N+](=O)[O-])cc1 |
87,342,794 | Cc1sc([C@@H]2C[C@@H](F)CN2C(=O)CCNCC(=O)OC(C)(C)C)cc1C(=O)Nc1ncc(F)s1 |
67,164,817 | [O-][s+]1c2ccc(OCCCN3CCCC3)cc2c2cc(OCCCN3CCCC3)ccc21 |
71,252,060 | CC(=O)N1CCN(c2cc(Cl)ccc2C(=O)N2CCN(c3nc(C)c(C)cc3C)CC2)C1=O |
157,032,582 | FC(F)(F)COc1ccc([C@H]2C[C@@H]2c2cc(Cl)nn3ccnc23)nc1 |
119,105,082 | Cn1cc(-c2cncc(CNC(=O)c3ccc(F)c(F)c3)c2)cn1 |
71,737,256 | CC(C)Nc1nccc2[nH]nc(-c3nc(C4CC4)n(C)n3)c12 |
92,518,125 | Cc1ccccc1-c1nc(CC(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)[C@H](C)C2)no1 |
159,352,504 | C.C.CC(C)(C)C(=O)Oc1ccc([C@@H](O)CN)cc1OC(=O)C(C)(C)C.NC[C@H](O)c1ccc(O)c(O)c1 |
87,844,895 | CN(C)[P+](N[P+](N[P+](N(C)C)(N(C)C)N(C)C)(N[P+](N(C)C)(N(C)C)N(C)C)N[P+](N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C |
19,370,426 | C=CCCCCc1c(-c2ccc(OC)cc2)sc2cc(OC)ccc12 |
171,348,123 | CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OCC(O)COC(=O)CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2CC1 |
71,136,691 | Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=CC4CCC3CN4C(=O)C3CC3)nc21 |
162,516,197 | C=C[C@]1(C)CC[C@@H](C(=C)CN2CCN(CCOC(=O)CCC(=O)OCC#CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)CC2)C[C@H]1C(=C)CCl |
95,987,998 | CC1=C(C)C[C@@](Cl)(C(=O)c2ccccc2)[S@+]([O-])C1 |
58,660,288 | C=C(OO)[n+]1c(/C=C/C=C/c2ccc(N(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)cc2)sc2ccccc21 |
72,132,186 | Cn1nnnc1SCCC(=O)Nc1cc(C2CCCC2)[nH]n1 |
118,494,292 | CNC(=O)/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1 |
12,868,194 | CC1=NN=Cc2ccccc2C1 |
126,387,505 | COc1ccccc1/N=C/c1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1 |
89,069,447 | C=C1C=C(CC)c2c(nc(OCCN3CCCC3=O)[nH]c2=O)O1 |
130,414,680 | CCCC(CCC)C1CCC(C2CCC(C3CCC(SC)CC3)CC2)CC1 |
129,004,515 | Cc1c([C@H]2OCC[C@@H]2Nc2ncc(C#N)cc2Cl)cnn1C |
153,869,492 | CCCN(NCC)C(=O)O |
94,846,264 | O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C\c1ccc(-c2ccccc2C(=O)O)o1 |
75,367,640 | O=C(C1CC1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1 |
156,272,243 | C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C2(CS(=O)(=O)C(C)C)CC2C)C1=O |
157,003,809 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCC |
121,511,266 | Cc1cc(=O)c(C(=O)N[C@H]2COC[C@@H]2N2CCOCC2)c(C)[nH]1 |
73,295,728 | O=S(=O)(c1ccc(Nc2nn[nH]n2)cc1)c1ccc(Cl)c(C(F)(F)F)c1 |
16,730,804 | O=C(Nc1ccc(F)cc1)NC1CCCn2c1nc(-c1ccncn1)cc2=O |
5,712,636 | C/C(=N/Nc1c(Cl)cc(Cl)cc1Cl)c1cc(F)ccc1OC(=O)c1ccccc1F |
98,143,642 | COc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)ccc1OCc1ccccc1 |
140,536,729 | Cc1ccc(Cl)c(COC(=O)N2CCC3=C2C(=O)CN3C(=O)c2ccccc2)c1F |
53,093,142 | Cc1ccc(NC(=O)CCc2c(C)nn(-c3ccc4nncn4n3)c2C)cc1 |
138,685,834 | COc1cccc(OCC2CCN(C(=O)C(CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)c1 |
141,205,298 | CCc1cccc(C(C)C(C)C(O)(C=Nn2c(=O)ccc3cccc(F)c32)C(F)(F)F)c1OC |
161,337,092 | COC(=O)c1cc(I)c(C)cc1N.COC(=O)c1ccc(C)cc1N |
5,124,131 | Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2F)C3=O)cc1 |
122,525,195 | O=C(O)c1cn(Cc2ccccc2-c2ccccc2)c2nc(NC3CCCC3)sc2c1=O |
136,594,312 | CCNC(=O)N/N=C/c1ccccc1O |
153,368,340 | [B]1CCC=CN1 |
169,805,900 | CCCC[C@@H]1NC[C@@H]2CCCN2C(=O)[C@H]2CSCc3cc(cc(c3)OCCCCCCO/N=C/C(=O)N[C@H](CCCN=C(N)N)C(=O)N2)CSC[C@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC1=O |
88,657,613 | CCC(C)[C@@H](CO)NC(=O)CC(O)C(CC(C)C)NC(=O)OC(C)(C)C |
57,041,074 | CN1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)n(OS(C)(=O)=O)c3c2C1 |
71,167,267 | C[C@H](NC(=O)c1cccc(C2CN=C(c3cc4ccccc4cn3)N2)c1)c1ccc(F)cc1 |
135,472,529 | Oc1ccc(/C=N/N=C/c2ccc(O)cc2O)c(O)c1 |
130,761,880 | CCN1CC[C@@H]2CNC[C@@H]21 |
158,979,635 | C.CC(C)(C)OC(=O)N1CCC(c2ccn3c(Cl)ncc3c2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccn3cnc(Cl)c3c2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccn3cncc3c2)CC1.ClC(Cl)(Cl)Cl |
139,473,310 | COc1cccc(OC)c1-n1c(-c2ccco2)nnc1N(CCS(C)(C)C)S(=O)(=O)/C=C/c1coc(C)n1 |
156,745,699 | C=C1CC(=C)C2C3CCC(C3)C12 |
87,733,526 | CCCCCC=O.COc1ccc2[nH]c(C)c(CC(=O)Nc3cc(CO)ccc3OCc3ccccc3)c2c1 |
50,844,467 | CCCNC(=O)c1ccc2c(=O)n(CC(=O)Nc3cc(F)ccc3F)cnc2c1 |
118,123,182 | OCCN1C2CCCCC2C2CCCCC21 |
164,080,399 | O=C1OC(=O)C2C=CC1O2 |
22,668,193 | CNC(=O)C(=O)N(c1ccc(C(=O)Nc2ccccc2N)cc1)c1cccnc1 |
142,175,153 | Cc1ccnc(C(=[Ni])N2CCC2)c1 |
61,137,059 | COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)cc1 |
89,451,546 | CSCc1cc(NC(=O)OC(C)(C)C)cc(C(F)(F)F)c1 |
92,601,906 | Cc1cnn(CCC(=O)Nc2ccc(Oc3cc(C)nc(C4CCNCC4)c3)cc2)c1 |
89,409,179 | CC1(C)COCc2ccc(CN3CCC4(CC3)CC(c3ccccc3)=NO4)cc21 |
88,533,180 | [C-]#[N+]c1ccc(-c2ncc(Cl)c3ccc(C(=O)OC)cc23)c(C)c1 |
668,640 | CCC1(CC)O[C@H](c2cccnc2)Nc2ccccc21 |
134,253,360 | OC1(c2ccccc2-c2ccc(Cl)cc2)c2ccccc2C=C(c2ccc(F)cc2)c2ccccc21 |
158,329,356 | C=CCC[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCCC(C)C)cc(Cl)c4F)[nH]c3nc2=O)cc1.C=C[C@@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCCC(C)C)cc(Cl)c4F)[nH]c3nc2=O)cc1.CC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H](CCNc5nccs5)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1.Cc1c(CCC[C@H](C)N)cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c(F)c1C... |
84,364,590 | N#CCn1ccc2cc(Cl)ccc21 |
125,762,814 | COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 |
91,776,499 | Cc1cc(CC(=O)NC2CC(c3nnc(CO)n3C3CC3)C2)on1 |
161,169,481 | C.C1CCCC1.C1CCCCC1.CCC.CCC |
90,194,125 | O=COCN1CCN(CCCN2C(=O)c3ccccc3C2=O)CCN(CCCN2C(=O)c3ccccc3C2=O)CCN(COC=O)CC1 |
59,840,138 | CC(C)[C@@H](CO)NC(=O)N1C[C@@H](N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1 |
170,520,532 | c1ccc(-c2ccccc2-n2c3ccc(-c4ccccc4[Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1 |
57,357,556 | COc1ccccc1[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O |
170,340,005 | Cc1nonc1C(=O)NC(c1cn2nc(C[C@H]3CCCNC3=O)ccc2n1)C(C1CC1)C1CC1 |
527,298 | CCCCc1c(C)cc(C)cc1C |
46,858,428 | CCCCOc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2C)cc1 |
160,366,941 | II.I[IH]I.O=C(c1ccc(F)c(F)c1F)N1CC(O)([C@@H]2CCCCN2)C1.O=C(c1ccc(F)c(F)c1F)N1CC(O)([C@@H]2CCCCN2[C@H](CO)c2ccccc2)C1.[H][H] |
159,432,723 | C.COC(=O)[C@@H](CCC(=O)Nc1ccc(NC(=O)CN[C@@H](C(=O)OC)C(C)C)c2c1C(=O)c1ccccc1C2=O)C(C)C.O=C(CCl)Nc1ccc(NC(=O)CCl)c2c1C(=O)c1ccccc1C2=O |
131,829,093 | CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C |
92,952,811 | CCCCOc1cccc(C[C@H](N)C(=O)O)c1 |
72,104,153 | COc1cc(F)c(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1OC |
139,826,072 | Nc1ccc(Oc2ccc(N)cc2C2=CC(=O)OC2=O)cc1 |
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