CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
3,233,046 | COc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(-c3ccccc3)c2n1 |
3,233,054 | COc1ncc2nc(-c3cccs3)c(=O)n(C)c2n1 |
3,233,055 | N#Cc1ccc(CN2CCCC3(CCN(C(=O)c4cnccn4)CC3)C2)cc1 |
3,233,067 | COCCn1c(=O)c(-c2cccs2)nc2cncnc21 |
3,233,068 | CN1CCN(c2ccnc(-c3ccc(N(C)C)cc3)n2)CC1 |
3,233,069 | COc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c(OC)c1 |
3,233,071 | CN(Cc1ccco1)c1ccnc(-c2ccccc2C(F)(F)F)n1 |
3,233,078 | Cc1cnc(CNc2ncncc2-c2ccoc2)cn1 |
3,233,085 | Cn1cccc1C(=O)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1 |
3,233,096 | CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1 |
3,233,107 | COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc21 |
3,233,109 | CN(C)c1ccc(-c2nccc(NCCN3CCOCC3)n2)cc1 |
3,233,122 | Cn1c(=O)c(-c2cccs2)nc2cnc(N3CCNCC3)nc21 |
3,233,140 | O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1 |
3,233,145 | c1cncc(-c2cncnc2NC2CCNCC2)c1 |
3,233,158 | N#CCCn1c(=O)cnc2cnc(N3CCNCC3)nc21 |
3,233,162 | CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C[C@H]3CCCO3)c2n1 |
3,233,164 | COCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCNCC3)nc21 |
3,233,166 | COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N(C)C)nc21 |
3,233,168 | O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1 |
3,233,173 | CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccc(OC)cc3)c2n1 |
3,233,183 | CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(CCC#N)c3n2)CC1 |
3,233,191 | CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(CCc4ccccc4)c3n2)CC1 |
3,233,194 | Cc1nc2cnc(N3CCOCC3)nc2n(CCc2ccccc2)c1=O |
3,233,209 | CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(C3CC3)c2n1 |
3,233,212 | COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(CCC#N)c2=O)cc1 |
3,233,220 | Cc1nc2cnc(N(C)C)nc2n(Cc2ccc(F)cc2)c1=O |
3,233,222 | CCNc1ncc2nc(CCc3ccccc3)c(=O)n(Cc3cccc(OC)c3)c2n1 |
3,233,225 | N#Cc1cccc(-c2nccc(NCc3ccccc3)n2)c1 |
3,233,230 | CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCc3ccccc3)c2n1 |
3,233,237 | Cn1cc(-c2nc3cncnc3n(C3CC3)c2=O)c2ccccc21 |
3,233,239 | CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C)c2n1 |
3,233,246 | COCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCN(C)CC3)nc21 |
3,233,255 | Cc1nc2cnc(N3CCN(C)CC3)nc2n(Cc2ccc(F)cc2)c1=O |
3,233,261 | FC(F)(F)c1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1 |
3,233,264 | CN1CCN(c2ncc3nc(-c4ccc(F)cc4)c(=O)n(Cc4cccs4)c3n2)CC1 |
3,233,267 | COCCn1c(=O)c(C)nc2cnc(N3CCN(C)CC3)nc21 |
3,233,272 | CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C[C@H]3CCCO3)c2n1 |
3,233,275 | COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N(C)C)nc21 |
3,233,281 | CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(-c4ccccc4)c3n2)CC1 |
3,233,285 | COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(Nc4ccccc4)nc32)c1 |
3,233,289 | CN1CCN(c2ncc3ncc(=O)n(CCC#N)c3n2)CC1 |
3,233,291 | CCNc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1 |
3,233,299 | Cn1c(=O)c(-c2ccccc2)nc2cnc(N3CCNCC3)nc21 |
3,233,310 | COc1ccc(-c2nc3cnc(OC)nc3n(C[C@H]3CCCO3)c2=O)cc1 |
3,233,317 | COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccs3)c2n1 |
3,233,328 | O=c1c(-c2cccs2)nc2cnc(Oc3ccccc3)nc2n1-c1ccccc1 |
3,233,346 | CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(CCC#N)c3n2)CC1 |
3,233,367 | COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2 |
3,233,368 | CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(CCC#N)c3n2)CC1 |
3,233,378 | CN(C)c1ccc(-c2cc(N(C)Cc3ccco3)ncn2)cc1 |
3,233,383 | CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(C)c3n2)CC1 |
3,233,390 | COCCn1c(=O)c(-c2ccccc2)nc2cnc(OC)nc21 |
3,233,397 | COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N(C)C)nc32)c1 |
3,233,408 | N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc21 |
3,233,413 | CCNc1ncc2nc(-c3cccs3)c(=O)n(CCc3ccccc3)c2n1 |
3,233,418 | COc1cccc(Nc2ncc3nc(-c4ccccc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1 |
3,233,428 | O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1 |
3,233,431 | CCNc1ncc2nc(C)c(=O)n(C3CC3)c2n1 |
3,233,436 | COc1ncc2nc(-c3cccs3)c(=O)n(-c3ccccc3)c2n1 |
3,233,438 | CCNc1ncc2ncc(=O)n(CCc3ccccc3)c2n1 |
3,233,441 | O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1 |
3,233,455 | CN(C)c1ccc(-c2cc(NCc3ccccc3)ncn2)cc1 |
3,233,459 | COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(OCc3ccccc3)nc21 |
3,233,462 | CCNc1ncc2nc(-c3ccccc3)c(=O)n(C3CC3)c2n1 |
3,233,468 | N#Cc1ccc(CN2CC[C@@]3(CCCN(S(=O)(=O)c4ccccc4)C3)C2)cc1 |
3,233,470 | COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C)c2n1 |
3,233,487 | O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1 |
3,233,492 | Cn1c(=O)c(-c2cccs2)nc2cncnc21 |
3,233,494 | COc1ncc2nc(-c3cccs3)c(=O)n(CCc3ccccc3)c2n1 |
3,233,495 | N#CCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N3CCOCC3)nc21 |
3,233,503 | COc1ccc(-c2nc3cnc(Oc4ccccc4)nc3n(CCC#N)c2=O)cc1 |
3,233,510 | COc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1 |
3,233,521 | CC(=O)N1CCC2(CC1)CCN(C(=O)Nc1cccc(F)c1)CC2 |
3,233,529 | CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1 |
3,233,532 | COc1ccc(-c2nc3cnc(Oc4ccccc4)nc3n(Cc3cccs3)c2=O)cc1 |
3,233,539 | Cc1nc2cnc(N3CCNCC3)nc2n(C2CC2)c1=O |
3,233,540 | O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1 |
3,233,543 | CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1 |
3,233,557 | O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1 |
3,233,560 | COc1ncc2nc(-c3ccccc3)c(=O)n(C3CC3)c2n1 |
3,233,573 | CN(C)C(=O)c1ccc(-c2nccc(NCc3cccnc3)n2)cc1 |
3,233,575 | O=c1c(-c2cccs2)nc2cnc(Oc3ccccc3)nc2n1C1CC1 |
3,233,582 | CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C4CC4)c3n2)CC1 |
3,233,598 | CCNc1ncc2nc(CCc3ccccc3)c(=O)n(CCOC)c2n1 |
3,233,600 | COc1ccc(-c2nc3cnc(N(C)C)nc3n(C3CC3)c2=O)cc1 |
3,233,601 | N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc21 |
3,233,615 | CCNc1ncc2nc(CCc3ccccc3)c(=O)n(-c3ccc(OC)cc3)c2n1 |
3,233,627 | N#Cc1cccc(-c2nc3cnc(N4CCNCC4)nc3n(C3CC3)c2=O)c1 |
3,233,630 | CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C3CC3)c2n1 |
3,233,643 | N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(OCc3ccccc3)nc21 |
3,233,647 | COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc21 |
3,233,648 | COCCn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21 |
3,233,649 | N#Cc1cccc(-c2nc3cnc(N4CCOCC4)nc3n(C[C@H]3CCCO3)c2=O)c1 |
3,233,652 | CCNc1ncc2ncc(=O)n(C[C@H]3CCCO3)c2n1 |
3,233,657 | O=c1c(-c2cccs2)nc2cncnc2n1C1CC1 |
3,233,662 | c1ccc(CN2CC[C@@]3(CCCNC3)C2)cc1 |
3,233,667 | O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1C1CC1 |
3,233,671 | N#CCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCNCC3)nc21 |
3,233,675 | COCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CCNCC3)nc21 |
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