CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
1,850,575 | CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N |
1,856,740 | COc1ccc(/C=C/C2=N/C(=C\N(C)C)C(=O)O2)cc1 |
1,888,166 | CCOC(=O)c1c(N)n(CCN2CCCCC2)c2nc3ccccc3nc12 |
1,893,572 | COc1ccc(C(=O)/C=C/Nc2cc(C)on2)c(OC)c1 |
1,893,668 | CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21 |
1,896,271 | CCN1C(=O)/C(=C2/SC(C)=C(C)N2CC)SC1=S |
1,907,983 | Cc1ccc(C(=O)/C=C/Nc2ccccn2)cc1 |
1,910,302 | CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21 |
1,911,034 | CCO/C=C/C(=O)N(C)CCC#N |
1,912,725 | CCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21 |
1,917,188 | CCCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21 |
1,921,763 | C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1 |
1,923,620 | C=CCNC(=O)c1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12 |
1,926,015 | COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1 |
1,927,137 | N#Cc1c(N)n(CCNC(=O)Nc2ccccc2)c2nc3ccccc3nc12 |
1,927,286 | COc1ccc(C(=O)/C=C/Nc2cccc(C)n2)cc1OC |
1,932,841 | O=c1c2c3nc4ccccc4nc3n(CCN3CCOCC3)c2ncn1CCN1CCOCC1 |
1,933,725 | CCOc1cc2oc(=O)c3c(c2cc1Cl)CCC3 |
1,939,378 | Cn1c(=O)c2[nH]cnc2n(-c2ccccc2)c1=O |
1,945,375 | Cc1cccc(-n2c(O)c(/C=N/CCCN3CCOCC3)c3ccccc3c2=O)c1 |
1,946,667 | S=c1nc2ccccc2c2nc(-c3ccccc3)[nH]n12 |
1,954,071 | CCCOc1ccccc1-c1nc2c([nH]1)c(=O)[nH]c(=O)n2C |
1,963,098 | Cc1cccc(-n2c(O)c(/C=N/c3ccc4c(c3)OCO4)c3ccccc3c2=O)n1 |
1,972,010 | COC(=O)c1ccc2c(=O)n(NC(C)=O)c(=S)[nH]c2c1 |
1,974,879 | Cc1ccc(-c2nn3c(C)nnc3s2)cc1NCc1c(F)cccc1Cl |
1,975,787 | CCOC(=O)CNC(=O)c1cnn2cccnc12 |
1,978,771 | N#Cc1nc(-c2cccs2)oc1N1CCN(Cc2ccccc2)CC1 |
1,979,183 | N#Cc1nc(-c2cccs2)oc1NCCCN1CCOCC1 |
1,980,764 | Cc1ccccc1-n1c(=O)/c(=C\c2ccco2)s/c1=C(/C#N)C(=O)Nc1ccccc1 |
1,981,065 | COc1ccc(CCNC(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1 |
2,012,115 | C(=C/c1ccccc1)\CN1CCN(c2ncnc3c2oc2ccccc23)CC1 |
2,012,278 | CCn1c(SC/C=C/c2ccccc2)nnc1-c1cnccn1 |
2,019,063 | COc1ccccc1-c1nc2s/c(=C\c3cccs3)c(=O)n2n1 |
2,021,036 | COc1ccc(-c2ccc(-c3noc(-c4ccccc4F)n3)c(OC)n2)cc1 |
2,026,896 | Cc1cccc(-n2c(N)c(C(=O)NCCN3CCOCC3)c3nc4ccccc4nc32)c1 |
2,033,004 | Cc1cc(C)c2c(CN3CCN(C/C=C/c4ccccc4)CC3)cc(=O)oc2c1 |
2,033,526 | COc1cc2c3c(c1)/C(=C1/SC(NC(C)=O)=NC1=O)C(=O)N3C(C)(C)C=C2C |
2,035,623 | COCCCn1cnc2oc3nc4ccccc4nc3c2c1=O |
2,039,682 | O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccccc1 |
2,042,689 | CN(C)c1ccc(/C=c2\sc3n(c2=O)CCCN=3)cc1 |
2,047,114 | Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)o1 |
2,052,891 | O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCc1ccco1 |
2,053,786 | CCOc1ccccc1NS(=O)(=O)c1cccs1 |
2,055,363 | CCCCCn1c(N)c(C#N)c2nc3ccccc3nc21 |
2,055,532 | CCc1cc2c3c(c(=O)oc2cc1OC)CCCC3 |
2,055,778 | COC(=O)c1ccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)o1 |
2,055,782 | Cc1oc(C(=O)O)cc1COc1ccc2c(C)cc(=O)oc2c1 |
2,056,403 | CC(=O)OCCNC(=O)c1cc2ccccc2oc1=O |
2,056,588 | N#Cc1c(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)sc2c1CCCCCC2 |
2,056,595 | CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)sc(C)c1C |
2,056,596 | CCn1ncc(Br)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2 |
2,056,597 | CCOC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCCC2 |
2,058,026 | CCCn1/c(=N\C(C)=O)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 |
2,058,645 | CCCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 |
2,059,429 | COc1ccc2c(c1)c1ccccc1n2C |
2,059,938 | CCCCc1cc2c(c(NC(=O)CC)n1)c(=O)oc1ccccc12 |
2,059,961 | CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccccc3o1)OCO2 |
2,061,103 | COCCN1Cc2c(sc(C)c2C)N(C(=O)c2ccccc2)C1 |
2,079,047 | O=C(CCc1nc2ccccc2[nH]c1=O)OCC(=O)N1CCc2ccccc21 |
2,079,202 | Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 |
2,079,240 | Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1 |
2,079,313 | O=C(COc1nnc2ccccn12)N1CCN(S(=O)(=O)c2ccccc2)CC1 |
2,082,426 | Cc1csc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1 |
2,084,761 | O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc2c(c1)OCCO2 |
2,084,826 | O=C(CSc1nc2ccccc2o1)NC(=O)NCc1ccco1 |
2,085,812 | O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1n[nH]c2ccccc12 |
2,086,295 | COc1cc2c(cc1OC)CN(CC(=O)NC(=O)NCc1ccco1)CC2 |
2,087,349 | O=C(COc1ncnc2ccccc12)NCCCN1CCCC1=O |
2,087,479 | COc1ccc(C)cc1-n1nnnc1SCc1cc(=O)n2cc(C)ccc2n1 |
2,087,561 | O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NC(=O)NC1CCCCC1 |
2,087,886 | COc1ccc2c(C)cc(SCC(=O)N3CCOCC3)nc2c1 |
2,088,635 | N#C/C=C1\Sc2ccccc2C(=O)N1CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 |
2,088,850 | O=C(COc1nc2ccccc2nc1N1CCOCC1)N1CCc2ccccc21 |
2,089,022 | O=C(NCc1ccc2c(c1)OCO2)c1ccncc1 |
2,089,337 | Cc1cc(=O)oc2cc(OCc3nnc(-c4ccccc4Br)o3)ccc12 |
2,089,404 | COC(=O)c1cc(NC(=O)Cn2c(=O)cnc3ccccc32)cc(C(=O)OC)c1 |
2,089,454 | Cc1cc(=O)oc2cc(OCC(=O)OCc3nnc(-c4ccccc4)o3)ccc12 |
2,089,966 | Cn1c2ccccc2c2cc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)sc21 |
2,090,794 | CCCc1cc(=O)oc2cc(OCC(=O)Nc3cc(C)on3)ccc12 |
2,091,082 | CCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2onc(C)c12 |
2,091,441 | Cc1c(NC(=O)COC(=O)c2cc3c4ccccc4n(C)c3s2)c(=O)n(-c2ccccc2)n1C |
2,091,495 | Cc1cnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1 |
2,092,663 | CCOC(=O)c1c(C)[nH]c(C)c1C(=O)Cn1nnc(-c2ccccc2C)n1 |
2,093,033 | COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cn1 |
2,093,658 | O=C(NCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccncc1 |
2,094,169 | O=c1cc(C(F)(F)F)c2sc(N3CCCCC3)nc2[nH]1 |
2,094,474 | CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(C)c1=O |
2,095,800 | CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccnn2C2CCCCC2)cc1 |
2,096,187 | COc1ccc(CCNC(=O)Cn2c(=O)cnc3ccccc32)cc1 |
2,097,533 | O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(C/C=C/c2ccccc2)CC1 |
2,098,186 | Cc1c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)oc2c1ccc1ccccc12 |
2,098,554 | NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1 |
2,099,264 | CCCc1cc(=O)oc2cc(Oc3ncccn3)ccc12 |
2,099,430 | Cc1cc(=O)oc2cc(Oc3ncccn3)ccc12 |
2,099,488 | Cc1ccc(-c2cc(-c3nnc(SCC(=O)N(C)CCC#N)n3N)c3ccccc3n2)cc1 |
2,100,110 | O=S(=O)(c1ccccc1)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1 |
2,100,678 | O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ncc(Cl)cc1Cl |
2,101,204 | Cc1cc(C)c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2n1 |
2,101,615 | O=C(NCc1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(=O)c2ccccc12 |
2,101,786 | CCN(CC)C(=O)c1sc2nc(-c3ccccn3)[nH]c(=O)c2c1C |
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