CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
199 | NCCCCN=C(N)N |
1,054 | Cc1ncc(CO)c(CO)c1O |
1,329 | CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O |
1,330 | CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(CCC)c1=O |
1,340 | O=c1[nH]ccc2c(O)cccc12 |
1,365 | C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O |
1,390 | Cn1ccnc1 |
1,456 | O=c1onc2cnc3ccccc3n12 |
1,676 | CCCn1c(=O)[nH]c(=O)c2[nH]cnc21 |
1,678 | O=C(O)CC[N+](=O)[O-] |
1,720 | Nc1ccc2c3c(cccc13)C(=O)NC2=O |
1,748 | COc1ccc(CCN)cc1O |
1,820 | O=C(O)c1cc2cc(F)ccc2[nH]1 |
1,853 | O=c1[nH]c2ccccc2c2ccccc12 |
1,908 | Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(C)c1=O |
2,061 | N#CC(C#N)=Cc1cc(O)c(O)c(O)c1 |
2,082 | CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 |
2,179 | COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12 |
2,196 | COc1ccc(C(=O)N2CCCC2=O)cc1 |
2,392 | CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1 |
2,435 | Brc1c(NC2=NCCN2)ccc2nccnc12 |
2,446 | CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC |
2,471 | CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 |
2,477 | O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 |
2,708 | O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 |
2,733 | O=c1[nH]c2cc(Cl)ccc2o1 |
2,753 | CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1 |
2,764 | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O |
2,794 | CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 |
3,055 | OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 |
3,108 | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 |
3,136 | COC1=C(OC)C(=O)c2ccccc2C1=O |
3,151 | O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 |
3,213 | Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12 |
3,277 | CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C |
3,293 | CCOc1ccc2c(c1)C(C)=CC(C)(C)N2 |
3,332 | O=C(O)Cc1ccc(-c2ccccc2)cc1 |
3,333 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl |
3,334 | COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1 |
3,344 | O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 |
3,450 | CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC |
3,512 | COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O |
3,564 | COc1ccc2c3c([nH]c2c1)C(C)=NCC3 |
3,565 | CC1=NCCc2c1[nH]c1cc(O)ccc21 |
3,639 | NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O |
3,676 | CCN(CC)CC(=O)Nc1c(C)cccc1C |
3,698 | Nc1cc(-c2ccncc2)c[nH]c1=O |
3,715 | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 |
3,797 | CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1 |
3,926 | Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
4,075 | Nc1ccc(O)c(C(=O)O)c1 |
4,375 | CNC(=O)c1cc2c(cn1)[nH]c1ccccc12 |
4,431 | COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1 |
4,628 | CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 |
4,629 | C[N+](C)(C)CC#CCN1CCCC1=O |
4,838 | O=S(=O)(O)C1CCNCC1 |
4,849 | NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1 |
4,893 | COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC |
4,909 | CCC1(c2ccccc2)C(=O)NCNC1=O |
4,913 | CCN(CC)CCNC(=O)c1ccc(N)cc1 |
4,926 | CN(C)CCCN1c2ccccc2Sc2ccccc21 |
4,939 | CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 |
4,943 | CC(C)c1cccc(C(C)C)c1O |
4,971 | C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C |
4,976 | CNCCCC1c2ccccc2C=Cc2ccccc21 |
5,011 | c1ccc2nc(N3CCNCC3)ccc2c1 |
5,013 | CN1CCN(c2ccc3ccccc3n2)CC1 |
5,073 | Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 |
5,092 | COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1 |
5,154 | C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3 |
5,191 | CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC |
5,230 | CP(=O)(O)CCCN |
5,265 | O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1 |
5,320 | CC(=O)NS(=O)(=O)c1ccc(N)cc1 |
5,323 | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 |
5,329 | Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 |
5,339 | O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O |
5,379 | COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 |
5,401 | COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC |
5,533 | O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 |
5,546 | Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 |
5,560 | NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O |
5,585 | Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 |
5,610 | NCCc1ccc(O)cc1 |
5,639 | COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 |
5,745 | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C |
5,853 | COP(=O)(OC)C(O)C(Cl)(Cl)Cl |
6,088 | CNCCc1c[nH]c2ccccc12 |
6,100 | CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1 |
6,114 | CC(=O)OC(C)C[N+](C)(C)C |
6,199 | O=c1ccc2cc3ccoc3cc2o1 |
6,234 | N[C@@H]1CONC1=O |
6,249 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O |
6,322 | NC(N)=NCCC[C@H](N)C(=O)O |
6,759 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C |
6,760 | COc1ccc2c(OC)c3ccoc3nc2c1OC |
8,515 | O=C1c2ccccc2-c2n[nH]c3cccc1c23 |
8,588 | CCn1c2ccccc2c2cc(N)ccc21 |
8,980 | CN(C)CCOC(c1ccccc1)c1ccccc1 |
9,066 | CN(C)CCN(Cc1ccccc1)c1ccccn1 |
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Simeonov2008 Dataset
The Simeonov2008 Dataset contains fluorescence profiling data for over 70,000 compounds, evaluating their autofluorescence across multiple spectral windows commonly used in high-throughput screening (HTS). This dataset was published in the following paper.
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