CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
166,747,328 | CNc1nc(N2CCN(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC2)ncc1F |
21,502,920 | CNCC(=O)N=S1c2ccccc2C=Cc2ccccc21 |
57,808,960 | Clc1ccc(C2(c3nnc4c(Oc5ccccc5Br)cccn34)CC2)cc1 |
66,598,661 | CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccc(C(=O)[O-])cc1 |
89,506,361 | Cc1ccc(CN(C)c2nc(N(C)C)n[nH]2)s1 |
125,989,908 | CCOc1ccc(/C=C2\C=C(c3ccccc3)N(Cc3ccc(OC)cc3)C2=O)cc1Br |
165,135,947 | c1coc(P(Oc2cccc3cccnc23)c2ccco2)c1 |
125,947,681 | Cc1ccc(COc2cccc(/C=C3/C(=O)NC(=O)N(c4ccc(O)cc4)C3=O)c2)cc1 |
161,642,590 | CC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c3)cc21.c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccc(-c5ccccc5)cc34)cc2)cc1 |
2,690,773 | CCOc1cc(C=NNC(=O)c2ccccc2Br)cc(Br)c1O |
89,833,092 | [B][C@@H]1O[C@H](CC(CC)(CC)OP(=O)(O)C(C)(O)CC)[C@@H](O)[C@H]1F |
22,522,161 | CC1(C(=O)NC2CCCCCC2)Cn2nc(-c3cccs3)cc2C(=O)N1c1ccc(Cl)cc1 |
155,792,966 | COc1cc(OC)cc(-c2nc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)c1 |
169,872,657 | CC1(C)c2ccccc2-c2c(N(c3ccc(-c4cc(-c5ccc(C6(c7ccccc7)c7ccccc7-c7cc(N(c8cccc(-c9cccc%10c9c9ccccc9n%10-c9ccccc9)c8)c8cccc(-c9ccccc9)c8-c8ccccc8-c8ccccc8)ccc76)cc5)ccc4-n4c5ccccc5c5ccccc54)cc3)c3cccc(-c4ccccc4)c3-c3ccccc3-c3ccccc3)cccc21 |
141,690,527 | NC(=O)c1csc(N(c2nc3ccc(C(F)(F)F)cc3o2)C2CC2)c1 |
122,441,393 | CCN1CC(=O)N([C@@H]2CCNC2)C1=O |
168,908,366 | CC(O)Cc1c(Cl)[nH]n2c(-c3cccc(OC(F)(F)F)c3)nnc2c1=O |
142,775,063 | CS(=O)(=O)c1ccc(-n2cc(Cl)cn2)cc1 |
164,756,536 | c1ccc(-c2cccc(-c3ccccc3)c2-c2ccc3c(c2)c2cc(-n4c5ccccc5c5ccccc54)ccc2n3-c2ccc3oc4ccccc4c3c2)cc1 |
45,485,213 | CCOc1ccc(Nc2c(C)c(OC3CCC(N)CC3)nc3ccnn23)cc1 |
160,686,022 | COC(=O)c1cc(OC(C)C)c2nc(Br)sc2c1.COC(=O)c1cc(OC(C)C)c2nc(NC3C4CCC3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1.NC1C2CCC1CC(OCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2 |
142,088,215 | CC.CCC.Cn1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21 |
152,834,607 | COc1ccc(C)c(Oc2ccc(NC(=O)[C@@H](C)CC(=O)OC(C)(C)C)cc2)c1 |
122,442,736 | Cc1nn(Cc2nccs2)c2ncc(C(=O)O)c(Cl)c12 |
21,914,626 | Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)O)cn1 |
155,046,104 | COc1ccc(CN([C@H]2C[C@@H](C)N(C(=O)O)[C@H]2CO[C@@H]2CC=C(c3cccc(F)c3)CC2)S(=O)(=O)N(C)C)cc1 |
126,753,770 | N#CC1CCc2c(nc3cc(C(=O)N4CCN(C(=O)O)CC4)ccc3c2Cl)C1 |
92,859,367 | CCOc1cccc(C[C@@H](C)O)c1 |
90,337,998 | CC(=CO/C(=C\C(=O)C(C)(C)C)C(C)(C)C)c1ccc(CC(C)C)cc1-c1nccc2c1ccc1c3ccccc3ccc21 |
153,824,799 | COCC(OC)[C@@H](Cl)C(=O)c1ccccc1 |
77,106,127 | O=C1OCCN1CCCC1CCN(C[C@H]2COc3c(Cl)cc(F)cc3O2)CC1 |
57,747,744 | CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(CCCCNC(=O)COc1ccc(OCCOCCOCCOCCCCCCCCCCCS)cc1)C(=O)OC(C)(C)C |
140,275,606 | Cc1c(C(=O)O)cc(-c2[nH]c(CO)nc2C#N)c(C)c1C |
156,429,319 | c1ccc(-c2ccccc2-c2nc(-n3c4cccc5c4c4c(cc6c7ccccc7sc6c43)c3cccc4c6ccccc6n5c34)nc3c2ccc2ccccc23)cc1 |
59,085,849 | [N-]=[N+]=NCCc1ccccc1CNC(=O)OCc1ccccc1 |
11,697,229 | Cc1cc(C)c(S(=O)(=O)NC(Cn2ccc3cccnc32)C(F)(F)F)c(C)c1 |
67,733,923 | O=C(O)CCCO.OC[C@@H](O)C(O)[C@@H](O)CO.OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)CO[C@@]2(O)CO)[C@H](O)[C@@H](O)[C@@H]1O |
168,291,837 | O=C(Nc1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc(-c2ccccc2)cs1 |
117,676,809 | [N-]=[N+]=NCOc1cc(/C=C/C(=O)OCC(CN=O)N=O)ccc1N=O |
91,155,200 | Cc1cc2cccc(OC(F)(F)F)c2s1 |
156,648,600 | CCOC(=O)c1nn(Cc2cc(F)ccc2F)c(Cl)c1C=COC |
89,823,638 | CC#CON(CC(C)C)OC#CC |
7,499,391 | CC[C@@H](C)COC(=O)c1c(N)n(-c2cc(C)ccc2C)c2nc3ccccc3nc12 |
2,384,593 | O=c1c2ccccc2[nH]c(=S)n1-c1cc(C(F)(F)F)ccc1Cl |
66,631,757 | C/C(C#N)=C\C1C(C)CCC(C)C1(C)C |
45,902,933 | CCOCCCC(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCOCC1 |
156,415,327 | CCCCCc1cc2c(CCCCNC(C)(C)C)cccc2nc1N |
11,312,170 | Cc1ccccc1-c1nc(-c2ccccn2)c2ccccn12 |
67,924,476 | Cc1cccc(C=NN)n1 |
69,820,523 | CC1(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3ccc4cc(Br)ccc4c3)CCCC2)CCN(CC2(C)CCOCC2)CC1 |
97,879,575 | CC(=O)Nc1nc(CN[C@H](C)c2ncc(C)s2)cs1 |
125,649,769 | C[C@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H]2C[C@@H](Br)[C@@H](Br)C[C@H]2C1=O |
139,888,198 | O=C(OCc1ccccc1)C1OCCOC1C(=O)OCc1ccccc1 |
90,965,081 | CCCOP(=O)(F)OC(F)(F)F |
96,562,953 | Cc1cnc(C(C)(C)NC(=O)N[C@H]2CCC[C@H]2n2ccnc2)s1 |
58,205,437 | C=C(C)C(=O)OCCc1ccc(C(c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccc(CCOC(=O)C(=C)C)cc4)cc3)cc2)c2ccc(CCOC(=O)C(=C)C)cc2)cc1 |
3,527,585 | CN(C)C(=S)SC(=O)N(c1ccccc1)c1ccccc1 |
167,465,337 | COc1cccc(CN(Cc2cccc(OC)c2)c2ccc(OCCOCCOc3cccc(OC)c3)cn2)c1 |
169,140,250 | CCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(C3CCN(S(C)(=O)=O)C3)nn2)[C@@H](C)C1 |
97,518,297 | O=C(/C=C\c1ccc(Cl)cc1)N1CCC(c2n[nH]c(=S)o2)CC1 |
49,188,729 | CSc1ccc(S(=O)(=O)Nc2ccc(C)c(O)c2C)cc1 |
16,349,696 | O=C(NCCc1ccco1)N1CC=C(c2ccc(F)cc2)CC1 |
67,221,017 | FC(F)(F)Oc1cccc(-c2cn3nc(NCc4cccs4)sc3n2)c1 |
124,440,680 | CCOc1ccc([C@H]2C(=C(O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 |
160,718,947 | [In].c1cc[nH]c1.c1cc[nH]c1.c1cc[nH]c1.c1cc[nH]c1 |
20,677,151 | CC(=O)c1c(C)c(-c2c(C)cc(C)c(=S)n2C)nn1C |
97,038,315 | C[C@@H](C(=O)Nc1ccccc1Cl)c1ccccc1 |
89,071,122 | C1=CC2C(C=C1)[Si]1(CCCC1)c1ccccc1N2c1ccc(-c2ccc(/C=C/c3ccc4c(c3)C3(CCCC3)c3cc(N5CCCc6ccccc65)ccc3-4)cc2)cc1 |
118,372,909 | CCOCCOCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21 |
138,683,935 | CC(Oc1ccc(Cl)cc1-c1ncco1)C(=O)O |
154,966,599 | Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Cc4ccccc4)c3)c2)cn1 |
162,190,013 | CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)Cc1ccccc1.CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC |
117,705,434 | CC(C)c1cnc(N(C)C)c(Br)c1 |
59,586,687 | CC(C)c1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1N1CCCNC1=O |
21,839,143 | CCN1c2cc(-c3ccccc3)ccc2SC1/C=C1\C=C(C)CC(C)(C)C1 |
88,576,427 | CCCCCC(=O)Nc1cc(Br)cc(NC(=O)c2cc(C(=O)Nc3cc(Br)cc(NC(=O)CCCCN)c3SCCN=C(N)N)ncn2)c1SCCN=C(N)N |
130,383,076 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCC2(O)c3ccccc3C(O)C2(F)F)[C@@H](O)[C@H]1O |
97,215,705 | CN(Cc1cccc2ccccc12)C(=O)C[C@@H]1CN(Cc2ccccc2)CCO1 |
104,865,206 | COC(C)C(C)=NO |
144,944,012 | C[C@H](Nc1ncc2c(-c3ccc(CC4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1)C1CCC1 |
90,359,768 | CCN(C(=O)C(C)(C)CSC)c1cnn(-c2cccnc2)c1 |
146,570,353 | CNc1cc(-c2cnc3n([C@H]4CCOC[C@@H]4OC)cccc2-3)nc2c(C(=O)N[C@@H]3CC[C@@H]3O)cnn12 |
100,129,703 | CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 |
70,389,750 | CCOC(=O)/C=C\C(=O)OC1C(C)CCCC1C |
160,071,019 | CC(C)(c1cccc(-c2[c-]cc(F)c(-c3c(F)c(F)c(F)c(F)c3F)c2F)n1)c1cccc(-c2[c-]cc(F)c(-c3c(F)c(F)c(F)c(F)c3F)c2F)n1.CC(C)(c1cccc(-c2[c-]cc(F)c(-c3ccccc3)c2F)n1)c1cccc(-c2[c-]cc(F)c(-c3ccccc3)c2F)n1.CN(C)c1c(F)c[c-]c(-c2cccc(C(C)(C)c3cccc(-c4[c-]cc(F)c(N(C)C)c4F)n3)n2)c1F.COc1c(F)c[c-]c(-c2cccc(C(C)(C)c3cccc(-c4[c-]cc(F)c(OC)c4... |
141,109,263 | CCOc1cncc(C2=CC=CCN2c2cccc(C)n2)c1 |
19,076,857 | PCC1CC2CCC1(CP)C2 |
139,491,926 | Cc1cc(C)c(C(=O)C2CCN(c3ccccn3)[C@H](CO)C2)c(C)c1NC1CCN(c2cccnn2)CC1 |
99,806,478 | Cn1c(=O)[nH]c(=O)c2c1nc(NCc1cccnc1)n2C[C@@H](O)COc1ccc(Cl)cc1 |
118,621,424 | O=C(c1ccc(-c2cn3ccnc3cn2)cc1)N1CCN(C(=O)C2(O)CC2)CC1 |
170,727,420 | O=[N+]([O-])c1ccc2c(c1)OCC21C=CNCC1 |
915,647 | COc1ccc(NC(=O)c2cc(OC)c(OC)cc2N)cc1 |
31,876,771 | Cc1nc(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2cccs2)n(C[C@H]2CCCO2)c1C |
124,265,347 | CC[C@@H](C)Nc1nc(Nc2ccc(Br)c(C)c2)cc(-c2ccccc2)n1 |
69,302,267 | CCOC(=O)CC1C[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]2(C)C1=O |
124,860,897 | C[C@H](N[C@@H]1[C@H]2CCO[C@@H]2C12CCC2)c1nc2c(s1)CCC2 |
91,280,290 | CCCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(C)=O)cc1OC(=O)OCCCCC |
130,188,547 | C=C(C)Cn1c(SCCc2cccs2)nc2sc3c(c2c1=O)CCCC3 |
19,737,724 | CCCC[N+](CCCC)(CCCC)CCCC.CCc1cccc(OC(=O)CC(=O)[O-])c1CC |
117,663,798 | CCCCOC1[C@H](N=[N+]=[N-])C(C)O[C@H](O[C@@H]2C(OCCCC)[C@H](N=[N+]=[N-])C(C)O[C@@H]2SCC)[C@@H]1OC(C)=O |
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