AID
int64 587
594
| SID
int64 842k
11.1M
| SID Group
int64 11
59.1k
| CID
int64 199
136M
| Activity Outcome
stringclasses 1
value | Activity Name
float64 | Activity Qualifier
float64 | Activity Value
float64 | Protein Accession
float64 | Gene ID
float64 | Target TaxID
float64 | PMID
float64 | smiles
stringlengths 8
226
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|
590 | 11,113,106 | 58,879 | 676,308 | Active | null | null | null | null | null | null | null | O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)cc12 |
590 | 11,112,320 | 58,094 | 5,281,416 | Active | null | null | null | null | null | null | null | O=c1ccc2cc(O)c(O)cc2o1 |
590 | 11,111,367 | 57,145 | 3,046,034 | Active | null | null | null | null | null | null | null | C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 |
590 | 11,113,262 | 59,035 | 5,281,614 | Active | null | null | null | null | null | null | null | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 |
590 | 11,113,263 | 59,036 | 5,281,614 | Active | null | null | null | null | null | null | null | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 |
590 | 11,113,078 | 58,851 | 53,278 | Active | null | null | null | null | null | null | null | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2 |
590 | 11,111,994 | 57,769 | 6,604,060 | Active | null | null | null | null | null | null | null | CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 |
590 | 11,113,016 | 58,789 | 6,604,542 | Active | null | null | null | null | null | null | null | O=C(O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O |
590 | 11,112,019 | 57,794 | 6,604,097 | Active | null | null | null | null | null | null | null | CN(C)CCO[C@](C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O |
590 | 11,113,127 | 58,900 | 11,790 | Active | null | null | null | null | null | null | null | O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 |
590 | 11,111,124 | 56,903 | 4,375 | Active | null | null | null | null | null | null | null | CNC(=O)c1cc2c(cn1)[nH]c1ccccc12 |
590 | 11,112,067 | 57,842 | 135,419,184 | Active | null | null | null | null | null | null | null | N/C(=N\c1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N |
590 | 11,110,896 | 56,675 | 2,708 | Active | null | null | null | null | null | null | null | O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 |
590 | 11,113,176 | 58,949 | 1,268,304 | Active | null | null | null | null | null | null | null | CC[C@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 |
590 | 4,265,131 | 55,627 | 2,130,720 | Active | null | null | null | null | null | null | null | Cc1cc(C)n(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n1 |
590 | 11,113,226 | 58,999 | 688,844 | Active | null | null | null | null | null | null | null | COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)cc1OC |
590 | 11,112,954 | 58,727 | 13,456,556 | Active | null | null | null | null | null | null | null | Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1 |
590 | 11,112,363 | 58,137 | 353,825 | Active | null | null | null | null | null | null | null | Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21 |
590 | 11,110,913 | 56,692 | 6,234 | Active | null | null | null | null | null | null | null | N[C@@H]1CONC1=O |
590 | 11,112,985 | 58,758 | 6,604,512 | Active | null | null | null | null | null | null | null | CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O |
590 | 11,113,179 | 58,952 | 398,788 | Active | null | null | null | null | null | null | null | COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C |
590 | 11,112,150 | 57,924 | 135,398,658 | Active | null | null | null | null | null | null | null | Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1 |
590 | 11,111,117 | 56,896 | 3,108 | Active | null | null | null | null | null | null | null | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 |
590 | 11,112,716 | 58,489 | 35,375 | Active | null | null | null | null | null | null | null | O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1 |
590 | 4,262,855 | 53,365 | 2,198,258 | Active | null | null | null | null | null | null | null | Cc1ccc(Cl)cc1N1CCN(C(=O)CN2C(=O)c3cccc4cccc2c34)CC1 |
590 | 11,112,121 | 57,896 | 6,603,721 | Active | null | null | null | null | null | null | null | C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
590 | 11,111,879 | 57,654 | 5,546 | Active | null | null | null | null | null | null | null | Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 |
590 | 11,113,281 | 59,054 | 6,603,831 | Active | null | null | null | null | null | null | null | CN1CC[C@]2(C)c3cc(O)ccc3N(C)[C@@H]12 |
590 | 11,113,052 | 58,825 | 6,604,575 | Active | null | null | null | null | null | null | null | COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC |
590 | 11,110,746 | 56,525 | 6,322 | Active | null | null | null | null | null | null | null | NC(N)=NCCC[C@H](N)C(=O)O |
590 | 11,113,264 | 59,037 | 5,471,349 | Active | null | null | null | null | null | null | null | CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12 |
590 | 11,112,148 | 57,923 | 72,440 | Active | null | null | null | null | null | null | null | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 |
590 | 11,113,094 | 58,867 | 5,281,611 | Active | null | null | null | null | null | null | null | O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12 |
590 | 11,111,137 | 56,916 | 3,277 | Active | null | null | null | null | null | null | null | CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C |
590 | 11,112,864 | 58,637 | 452,723 | Active | null | null | null | null | null | null | null | C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 |
590 | 11,111,665 | 57,440 | 6,603,972 | Active | null | null | null | null | null | null | null | COc1cc2nc(N3CC=[N+](C(=O)c4ccco4)CC3)nc(N)c2cc1OC |
590 | 11,112,880 | 58,653 | 6,603,903 | Active | null | null | null | null | null | null | null | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 |
590 | 4,265,122 | 55,618 | 2,881,968 | Active | null | null | null | null | null | null | null | OC1CN=C2CCCc3c2n(c2ccc(Cl)cc32)C1 |
590 | 11,112,284 | 58,058 | 688,564 | Active | null | null | null | null | null | null | null | CCN1CCC[C@@H](OC(=O)C(c2ccccc2)c2ccccc2)C1 |
590 | 11,112,221 | 57,995 | 6,759 | Active | null | null | null | null | null | null | null | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C |
590 | 11,112,232 | 58,006 | 6,604,217 | Active | null | null | null | null | null | null | null | O=[N+]([O-])O[C@H]1CO[C@H]2[C@H]1OC[C@@H]2O[N+](=O)[O-] |
590 | 11,111,712 | 57,487 | 6,603,979 | Active | null | null | null | null | null | null | null | CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12 |
590 | 11,112,973 | 58,746 | 6,604,502 | Active | null | null | null | null | null | null | null | CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12 |
590 | 11,112,332 | 58,106 | 5,280,953 | Active | null | null | null | null | null | null | null | COc1ccc2c(c1)[nH]c1c(C)nccc12 |
590 | 11,112,608 | 58,382 | 155,030 | Active | null | null | null | null | null | null | null | CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12 |
590 | 11,112,104 | 57,879 | 6,604,180 | Active | null | null | null | null | null | null | null | COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1OC |
590 | 11,113,025 | 58,798 | 6,419,900 | Active | null | null | null | null | null | null | null | COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC |
590 | 4,263,121 | 53,631 | 2,927,547 | Active | null | null | null | null | null | null | null | CCOCCCn1c(=N)c(C(N)=S)cc2c(=O)n3cccc(C)c3nc21 |
590 | 11,111,491 | 57,269 | 6,603,934 | Active | null | null | null | null | null | null | null | CN1CC[C@@]2(CCN3CCc4c(oc5ccccc45)[C@@H]3C2)N(C)C1=O |
590 | 11,113,296 | 59,069 | 682,648 | Active | null | null | null | null | null | null | null | O=c1cccc2n1C[C@@H]1C[C@H]2CN2CCCC[C@H]12 |
590 | 11,112,423 | 58,197 | 5,339 | Active | null | null | null | null | null | null | null | O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O |
590 | 11,112,145 | 57,920 | 1,054 | Active | null | null | null | null | null | null | null | Cc1ncc(CO)c(CO)c1O |
590 | 11,113,089 | 58,862 | 641,266 | Active | null | null | null | null | null | null | null | c1cncc([C@H]2CCCCN2)c1 |
590 | 11,112,532 | 58,306 | 72,894 | Active | null | null | null | null | null | null | null | Nc1ccccc1S(N)(=O)=O |
590 | 4,265,306 | 55,802 | 2,957,275 | Active | null | null | null | null | null | null | null | CCC(C)c1ccc2oc(-c3ccc(NC(=O)c4ncn[nH]4)cc3)nc2c1 |
590 | 4,264,813 | 55,311 | 608,159 | Active | null | null | null | null | null | null | null | CCOC(=O)Cc1c(C)nc2c(C#N)c(C)nn2c1C |
590 | 11,111,968 | 57,743 | 405,252 | Active | null | null | null | null | null | null | null | C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O |
590 | 4,265,270 | 55,766 | 892,182 | Active | null | null | null | null | null | null | null | CCOc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1 |
590 | 4,263,291 | 53,801 | 975,625 | Active | null | null | null | null | null | null | null | O=C(CSc1nc2ccccc2o1)c1cc2ccccc2oc1=O |
590 | 4,265,318 | 55,814 | 2,216,933 | Active | null | null | null | null | null | null | null | CN1CCc2nc(SCCOc3ccccc3)c(C#N)cc2C1 |
590 | 4,265,308 | 55,804 | 767,317 | Active | null | null | null | null | null | null | null | COc1cccc2cc(-c3cn4cccc(C)c4n3)c(=O)oc12 |
590 | 11,111,871 | 57,646 | 6,604,023 | Active | null | null | null | null | null | null | null | CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1 |
590 | 11,112,535 | 58,309 | 688,593 | Active | null | null | null | null | null | null | null | COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@H](N)CC2 |
590 | 11,113,166 | 58,939 | 3,565 | Active | null | null | null | null | null | null | null | CC1=NCCc2c1[nH]c1cc(O)ccc21 |
590 | 11,112,658 | 58,431 | 6,603,964 | Active | null | null | null | null | null | null | null | C=C1C(=O)O[C@@H]2[C@@H]1CC/C(C)=C\CC[C@@]1(C)O[C@H]21 |
590 | 11,112,247 | 58,021 | 1,548,912 | Active | null | null | null | null | null | null | null | O=C(/C=C\C=C/c1ccc2c(c1)OCO2)N1CCCCC1 |
590 | 4,265,669 | 56,160 | 935,115 | Active | null | null | null | null | null | null | null | COc1cc(C(=O)Nc2cccc3ncccc23)cc(OC)c1OC |
590 | 11,110,980 | 56,759 | 6,603,786 | Active | null | null | null | null | null | null | null | CNc1ccc2oc(C[C@@H]3O[C@@]4(CC[C@H]3C)O[C@@H]([C@@H](C)C(=O)c3ccc[nH]3)[C@@H](C)C[C@H]4C)nc2c1C(=O)O |
590 | 11,113,184 | 58,957 | 716,094 | Active | null | null | null | null | null | null | null | Cc1cc2ccc(=O)oc2cc1OC[C@@H](O)C(C)(C)O |
590 | 4,265,647 | 56,138 | 764,475 | Active | null | null | null | null | null | null | null | O=c1c2ccccc2nc2n1CCCCN2 |
590 | 11,111,412 | 57,190 | 6,603,910 | Active | null | null | null | null | null | null | null | CN1C[C@@H](CS(=O)(=O)N(C)C)C[C@H]2c3cccc4c3c(cn4C)C[C@@H]21 |
590 | 11,112,202 | 57,976 | 6,604,207 | Active | null | null | null | null | null | null | null | CC[C@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 |
590 | 11,111,013 | 56,792 | 6,093,246 | Active | null | null | null | null | null | null | null | COc1ccc2c(c1O)-c1cccc3c1[C@H](C2)N(C)CC3 |
590 | 4,263,406 | 53,915 | 1,088,622 | Active | null | null | null | null | null | null | null | CCOc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1OC |
590 | 11,112,697 | 58,470 | 446,541 | Active | null | null | null | null | null | null | null | COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 |
590 | 11,111,048 | 56,827 | 6,603,811 | Active | null | null | null | null | null | null | null | Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)(O)OC[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O |
590 | 11,113,309 | 59,082 | 6,604,543 | Active | null | null | null | null | null | null | null | O=C(O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O |
590 | 4,265,261 | 55,757 | 860,469 | Active | null | null | null | null | null | null | null | Cn1c(SCC(=O)NCc2ccco2)nnc1-c1cccs1 |
590 | 4,262,835 | 53,345 | 135,461,517 | Active | null | null | null | null | null | null | null | O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1cnn2-c1ccccc1 |
590 | 4,265,278 | 55,774 | 1,015,563 | Active | null | null | null | null | null | null | null | O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Br)o1 |
590 | 11,112,708 | 58,481 | 32,324 | Active | null | null | null | null | null | null | null | CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O |
590 | 11,112,650 | 58,423 | 4,893 | Active | null | null | null | null | null | null | null | COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC |
590 | 4,262,851 | 53,361 | 2,967,238 | Active | null | null | null | null | null | null | null | CC1=C(C(=O)Nc2cccc(C)n2)C(c2ccc3c(c2)OCO3)C2=C(CC(c3ccco3)CC2=O)N1 |
590 | 11,111,116 | 56,895 | 3,108 | Active | null | null | null | null | null | null | null | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 |
590 | 11,112,239 | 58,013 | 3,293 | Active | null | null | null | null | null | null | null | CCOc1ccc2c(c1)C(C)=CC(C)(C)N2 |
590 | 11,111,544 | 57,322 | 1,678 | Active | null | null | null | null | null | null | null | O=C(O)CC[N+](=O)[O-] |
590 | 11,112,875 | 58,648 | 2,764 | Active | null | null | null | null | null | null | null | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O |
590 | 4,265,440 | 55,935 | 1,251,688 | Active | null | null | null | null | null | null | null | Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1 |
590 | 11,112,499 | 58,273 | 73,397 | Active | null | null | null | null | null | null | null | COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC |
590 | 11,112,255 | 58,029 | 933,785 | Active | null | null | null | null | null | null | null | CC[C@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 |
590 | 11,112,568 | 58,342 | 3,332 | Active | null | null | null | null | null | null | null | O=C(O)Cc1ccc(-c2ccccc2)cc1 |
590 | 4,263,689 | 54,195 | 135,448,868 | Active | null | null | null | null | null | null | null | NC(=O)C1(N2CCCCC2)CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 |
590 | 4,263,706 | 54,212 | 876,988 | Active | null | null | null | null | null | null | null | CCOC(=O)COn1c(=O)c[n+]([O-])c2ccccc21 |
590 | 11,110,704 | 56,483 | 637,577 | Active | null | null | null | null | null | null | null | CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 |
590 | 11,112,649 | 58,422 | 4,893 | Active | null | null | null | null | null | null | null | COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC |
590 | 11,112,818 | 58,591 | 969,465 | Active | null | null | null | null | null | null | null | COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC |
590 | 11,112,654 | 58,427 | 969,502 | Active | null | null | null | null | null | null | null | CSc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2 |
590 | 11,112,980 | 58,753 | 6,604,506 | Active | null | null | null | null | null | null | null | CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(OC)cc21 |
590 | 11,111,709 | 57,484 | 5,011 | Active | null | null | null | null | null | null | null | c1ccc2nc(N3CCNCC3)ccc2c1 |
590 | 11,112,722 | 58,495 | 3,046,034 | Active | null | null | null | null | null | null | null | C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 |