CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
154,648,232 | O=C(O)c1sc2ccccc2c1C1CNCCO1 |
134,310,977 | COc1ccc(COc2cc(SC)cc(-c3cc(C)c(=O)n(C)c3)c2)cc1 |
95,123,954 | C[C@H](c1cccnc1)N(C)Cc1ccc(-n2cncn2)cc1 |
132,018,234 | C/C(=N\C(=O)OC(C)(C)C)N1CC[C@H](O)[C@H]1c1nc(-c2ccc3cc(OCC(C)C)ccc3c2)no1 |
166,997,030 | CCCC(C)c1cscc1C(C)C |
134,600,124 | COCC(CCC(=O)N(C)[C@H](C)C(=O)OC1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C)(COC)SSC |
89,818,624 | COc1ccc(C2O[C@H]3C[C@H]4OC[C@@]4(C)[C@H]4[C@H](OC(=O)c5ccccc5)[C@]5(O)C[C@H](OC(=O)[C@@H]6OC(c7ccc(C)cc7)N(C(=O)OCc7ccccc7)[C@H]6CC(C)C)C(C)=C([C@H](C)[C@H](O2)[C@]34C)C5(C)C)cc1 |
166,168,600 | C=C(C)N1CCC(=O)NC1=O.CC.CC.CCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C4CC5(CCN(C(=O)CN6CCC(c7ccc8c(N9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)C4)c(=O)c3c2)c1C#N |
25,508,944 | COc1ccc(-c2nnc(SCC(=O)N(C(C)C)C(C)C)n2[C@H]2CCCC[C@H]2C)cc1 |
118,093,104 | COC(=O)c1ccc2cc1CN(C)C(=O)C(Nc1ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c1)c1cc(C)c(c(C)c1)C(F)(F)COC(=O)N2 |
17,316,983 | O=C(NC(=S)Nc1ccc(I)cc1F)c1cccc(I)c1 |
158,004,776 | CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(C)Cc2ccccc2)CC[C@@]3(O)[C@H]1C5.CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.CN[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 |
100,194,657 | CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O |
53,816,043 | COc1ccc(COc2coc(C(N)=O)cc2=O)cc1 |
14,285,249 | CC(=O)C(C)CCC1CCC(C)C1(C)C |
85,120,026 | CN(C)c1ccc(SCC=CC=CC(=O)NO)cc1 |
23,523,970 | CC(C)/[N+]([O-])=C/c1csc(-n2[se]c3ccccc3c2=O)n1 |
41,067,240 | CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)nnc1N1CCOCC1 |
134,596,375 | Cn1ccc(-n2ccc(NC(=O)Cc3ccccc3F)n2)n1 |
20,165,229 | NC/C(=C\F)COc1ccc(Cl)cc1 |
166,632,146 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCc2cnnn2CC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O |
127,514,763 | CN(C)C(=S)Nc1ccc(N)cc1 |
22,357,949 | O=C(C1CCCCC1)C(OCCCCO)c1ccccc1 |
118,586,299 | COc1ccc(N(C)c2cnc(SCc3c(F)cc(OC4CCS4(=O)=O)cc3F)n2-c2ccc(F)cc2)cc1OC |
158,655,199 | C=CC1OC2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C([C@H](OC(C)=O)[C@H](O1)[C@]23C)C4(C)C.C=CC1OC2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C([C@H](OC(C)=O)[C@H](O1)[C@]23C)C4... |
50,956,660 | Cc1ccc(CNc2cccc(C(=O)N(CCO)Cc3nccs3)c2)cc1 |
142,795,066 | Nc1cc(N)nc(-n2cc(-c3ccccn3)cn2)n1 |
5,006,992 | Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(C)cc(C)c3)ccc2Cl)cc1 |
90,270,125 | c1ccc2c(c1)NNC2c1cccc2c1sc1ccccc12 |
144,606,386 | CC(C)C(=O)OCCNP(O)OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1 |
20,063,040 | CC(=O)Nc1ccccc1OCCO |
121,438,307 | CCOC(=O)/C=C/c1nn(C(=O)OC(C)(C)C)c2ccc(CC(=O)N(Cc3ccccc3)c3ccc(C)cc3OC(C)C)cc12 |
134,144,228 | COc1cccc2c1C=[N+](c1cc(Cl)cc(Cl)c1)CC2 |
134,251,404 | CCCCCCC(CCCC)CCCCS(C)(=O)=O |
156,966,623 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO)COP(=O)(O)O |
70,863,950 | CNC(=O)C(=O)C(CC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1)C(C)(C)C)C2(C)C |
58,777,627 | Cc1ccsc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N |
70,999,924 | CS(=O)(=O)c1cc(F)c(S(=O)O)c(Cl)c1 |
20,201,242 | CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCC)C(=O)Oc1ccccc1 |
153,880,378 | C[Si](C)(C)NC(=O)CC(N)=O |
84,063,398 | CCc1nc(C)c2c(n1)NC(=O)CC2 |
88,379,435 | C=CC(=O)OOC(=O)OC |
161,326,786 | COc1ccc2[nH]c(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1.Cc1c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2ccccc12.O=C(c1cc2c(Cl)cc(Cl)cc2[nH]1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(c1cc2c(F)cc(F)cc2[nH]1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(c1cc2ccccc2cn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 |
1,247,257 | O=C(NCc1cccnc1)c1csc2ccccc12 |
158,635,991 | CC(C)C1=CCc2ccccc21.CC(C)c1cc2cccnc2[nH]1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc2ccccc2c1.CC(C)c1ccccc1.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccc1Cl.CC(C)c1csc2ccccc12.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1F.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1 |
95,875,010 | CCOc1cc(C)c(CN2CCC[C@@](O)(CN(C)C)C2)cc1C(C)C |
71,878,991 | CN(C)C1(CNC(=O)CCCc2ccc3c(c2)CC(=O)N3)CCCC1 |
158,103,370 | O=C(O)CC[C@@H](NC(=O)O[C@H]1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2)C(=O)O |
2,226,448 | COc1ccc2nc(NC(=O)c3oc4ccc(F)cc4c3C)sc2c1 |
142,792,590 | Cc1ccc(C(C(N)=O)N(CCc2ccncc2)CCc2cccnc2)c(C)c1 |
93,168,077 | COc1cccc(C(=O)N(CC(=O)N2CCc3sccc3[C@H]2COc2ccccc2OC)C2CC2)c1 |
59,824,353 | NCC1NC(CN)C(O)C(O)C1O |
17,555,460 | CCCCn1c(N)c(N(CC)C(=O)CN2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)c(=O)[nH]c1=O |
57,875,514 | Cc1cc(N2CCN(Cc3ccc(F)cc3)CC2=O)nn1Cc1cc(Cl)ccc1OCC(C)C |
89,754,637 | COC(=O)c1cn2c(n1)-c1cc(Br)ccc1OC(C(C)(C)O)C2 |
68,074,892 | CCCCOc1c2n(ccc1=O)NCN(C(C)C)C2=O |
97,948,324 | COc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccc(Cl)cc2)c1 |
100,701,753 | C[C@@H](C(=O)N[C@H](c1cccnc1)C1CCOCC1)n1cccn1 |
169,808,305 | Cc1nc(C)nc(-c2ccc(-c3cccc(-c4cccnc4)c3-c3ccc(-c4nc(C)nc(C)n4)cc3)cc2)n1 |
2,024,897 | [H]/N=C1C(=C\c2cc(OC)c(OC)c(OC)c2)/C(=O)N=C2SC(c3cccnc3)=NN2/1 |
160,299,042 | CC1(C)c2ccccc2-[n+]2cn3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3c21.CC1=C(C)C(C)(C)c2c1ccc1c2sc2c3ccccc3n(-c3cccc4ccccc34)c12.Cc1c(C)n(-c2ccccc2)c2ccc3c(oc4c3c3ccccc3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c12.c1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3sc4c5ccccc5ccc4c32)nc1 |
86,753,133 | [H]/N=C(\N)c1ccc(C2=NO[C@@H](CC(=O)NC[C@@](N)(C(=O)O)S(=O)(=O)c3c(C)noc3C)C2)cc1 |
140,552,276 | C/C=C(/Cl)c1cc(F)ccc1F |
100,706,682 | COC(=O)c1cc(NC(=S)N[C@@H](C)COc2ccccc2C)ccc1Cl |
155,599,384 | CC.CC.CC(C)C1CCCN1 |
68,829,311 | CN(C(=O)c1c(N)c(-c2ccc(F)cc2F)nc2ccccc12)N(C(=O)O)c1ccccc1 |
118,099,583 | CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c(Oc4ccc(OCCOC)cc4)ccc(F)c32)cc1 |
67,172,937 | Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2ccccc2n1 |
140,211,212 | Oc1ccc(C2=CCC(c3ccc(O)c(-c4ccccc4)c3)CC2)cc1-c1ccccc1 |
141,293,868 | NCc1ccc2cc(S(N)(=O)=O)cnc2c1 |
117,824,258 | [H]/N=C(\N)c1c(C)nc2c(OCc3c(F)cccc3F)cc(C)cn12 |
163,200,185 | CC1=CC(=O)NC2=N/C(=N\[C@@H]3CCOC[C@H]3O)N=C([C@@H]3CCC[C@]3(C)F)C12 |
161,951,555 | CCOC(=O)c1cc(-c2ccc(NC(C)=O)cc2)c2c(C3CC(C(=O)OC(C)(C)C)C3)nn(-c3cc(F)cc(F)c3)c2n1.CCOC(=O)c1cc(-c2ccc(NC(C)=O)cc2)c2c(C3CCC3)nn(-c3cc(F)cc(F)c3)c2n1 |
155,252,609 | Cc1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc(C(=O)N[C@@H]2CN(C(=O)C3CC3(F)F)C[C@@H]2F)c1Cl |
126,383,176 | CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(OC)c2)SC1=S |
135,194,543 | Cc1cc2c3c(c(NC(C)C)nc2cc1OCCCN1CCCC1)CCN3 |
169,870,745 | C#CCN1CCN(C2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1 |
69,510,116 | CCNC(=O)N[C@H](C(N)=O)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F |
88,242,546 | CC1(C)[C@@H]2[C@H]3C(=O)N[C@H](C=O)CCCCCCCCC[C@H]([B]OCN)C(=O)N3C[C@@H]21 |
139,322,067 | NCCCC[C@H](NC(=O)N[C@@H](CCCN=C(N)N)c1nc([C@@H](N)CCC(=O)O)no1)C(=O)O |
59,651,662 | O=P(O)(O)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1Br |
142,237,623 | CC.COC(=O)c1cc2ccccc2[nH]1 |
5,205,921 | CCS(=O)(=O)Sc1ccc([N+](=O)[O-])cc1 |
50,762,936 | COc1cccc(Cn2c(=O)n(CCCCC(=O)Nc3ccc(F)cc3)c(=O)c3ccccc32)c1 |
161,413,075 | CC(C)c1ccc(C(C)C)[nH]1.CC(C)c1ccc(C(C)C)o1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(C(F)(F)F)cc1F.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc(Cl)cc1Cl.CC(C)c1ccc(Cl)cc1F.CC(C)c1ccc(F)cc1F.CC(C)c1ccc[nH]1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1ccncc1.CC(C)c1cnc(C(C)C)[nH]1.CC(C)c1cnc[nH]1.CC(C)c1cnccn1.CC(C)c1cn... |
144,358,943 | CCOC(=O)CC1CCCC(c2ccc(F)c(F)c2)C1.CN |
155,665,201 | CCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1cnc2c(C=O)n(COCC[Si](C)(C)C)nc2c1 |
71,660,325 | O=C(c1ccccc1F)c1cc(F)ccc1/C=C/OCCN1CCCC(C(=O)O)C1 |
170,384,723 | CC(C)c1nc(C(C)F)c(C(=O)N2CCc3[nH]cnc3[C@H]2c2cc3c(Cl)cccn3n2)o1 |
97,538,027 | CCCn1c(C)cc(/C=C\C(=O)N2CCC(CC(N)=O)CC2)c1C |
1,994,809 | CCOc1cc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)ccc1OC(C)=O |
118,885,698 | CC[C@H]1O[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1C |
138,603,131 | O=C(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccsc6)ccnc5[nH]4)n[nH]c3cn2)c1 |
70,797,311 | NCCNC(=O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1 |
57,091,642 | CC(O)(O)C(CCC#N)CCC#N |
67,948,326 | CC(O)S(=O)(=O)c1cc([N+](=O)[O-])cc(N)c1CCN1CCOCC1 |
3,660,697 | CCC(C)NC(=O)CCc1nc2ccccc2n1-c1ccccc1 |
30,631,972 | CN1CCN([C@@H](CNC(=O)C(=O)NCc2ccccc2Cl)c2ccc(F)cc2)CC1 |
100,865,965 | Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)O)N[C@@H]3c2ccccc2O)c1 |
125,822,070 | CCCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OCC |
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