chem_comp_id stringlengths 1 13 | smiles stringlengths 1 2.05k ⌀ | inchikey stringlengths 0 27 ⌀ | lig_idx int64 0 997k ⌀ |
|---|---|---|---|
0BU | c1cc(cc(c1)NC(=O)Nc2cccc(c2)C(=O)Nc3ccc(c4c3c(cc(c4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc5ccc(c6c5c(cc(c6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O | JMONOAYAUIIKMS-UHFFFAOYSA-N | 200 |
0BV | c1ccc2c(c1)cc(c3c2cccc3)CC=O | GLWZSGUBBSQBKG-UHFFFAOYSA-N | 201 |
0BW | CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(c3)OC)C(=O)OC | ZPLBXOVTSNRBFB-UHFFFAOYSA-N | 202 |
0BX | c1ccc(cc1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O | BUKMSYYNNHEANR-UHFFFAOYSA-N | 203 |
0BY | c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)Cl | BAZFHAGOCKJYHX-UHFFFAOYSA-N | 204 |
0BZ | c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)F | DSRXYFSONVBAKS-UHFFFAOYSA-N | 205 |
0C0 | c1ccc(cc1)c2ccccc2Nc3ccnc(n3)Nc4ccc(cc4)C(=O)O | RSUKUXYTJJCQKG-UHFFFAOYSA-N | 206 |
0C1 | CS(=O)(=O)NC(=O)c1c(c2c(n1Cc3cc(ccc3F)F)ccc4c2OCC4)C5=CC=CNC5=O | GPKCKCQUVBOYCV-UHFFFAOYSA-N | 207 |
0C2 | C[C@@H]1COc2c1ccc3c2c(c(n3Cc4cc(ccc4F)F)C(=O)NS(=O)(=O)C)C5=CC=CNC5=O | LVGCEDOTDJKOGS-CYBMUJFWSA-N | 208 |
0C3 | c1ccc(c(c1)C(F)(F)F)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O | QFNWNXOHCUAEBM-UHFFFAOYSA-N | 209 |
0C4 | c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)Br | NCXZWZMYZVWHNN-UHFFFAOYSA-N | 210 |
0C5 | c1ccc(c(c1)C#N)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O | MEKVNSMGVQRYJI-UHFFFAOYSA-N | 211 |
0C6 | c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)O)F)Cl | BLFRZPJRKJLHGU-UHFFFAOYSA-N | 212 |
0C7 | c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)c4[nH]nnn4)Cl | GADYBZMYJCZJLX-UHFFFAOYSA-N | 213 |
0C8 | c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)OC(F)(F)F | VKIURNGMKFWIQX-UHFFFAOYSA-N | 214 |
0C9 | c1ccc(c(c1)C(=O)O)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O | UIAQHDUGAOFVJM-UHFFFAOYSA-N | 215 |
0CA | [H]/N=C(\c1ccc2ccc(cc2c1)Cn3c4cc(cc(c4cc3C(C)C)C(=O)O)OC5CCN(CC5)C(=N)C)/N | WBDOXNXLJBVELO-UHFFFAOYSA-N | 216 |
0CB | [H]/N=C(\C)/N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c3)/C(=N\[H])/N)S(=O)(=O)CC(=O)O | NPBKHEMDWREFJJ-MTDXEUNCSA-N | 217 |
0CE | CC(C)n1c2ccc(cc2c3c1c4c(c5c3C=NC5=O)-c6cn(nc6CC4)C)[C@@H]7CCCCO7 | JPKZOLAMWIKKME-QHCPKHFHSA-N | 218 |
0CG | C#CCOP(=O)(O)OP(=O)(O)O | CEUAGVILADDFJF-UHFFFAOYSA-N | 219 |
0CH | C(CCOP(=O)(O)OP(=O)(O)O)CO | OLLDOFHGCGXIPA-UHFFFAOYSA-N | 220 |
0CJ | CC(=O)CCCOP(=O)(O)OP(=O)(O)O | KREMOGYKSOVBKI-UHFFFAOYSA-N | 221 |
0CK | c1cc(ccc1c2c(n(cn2)C3CCCCC3)c4ccnc(n4)N)F | WUDBUIUHVNECTM-UHFFFAOYSA-N | 222 |
0CL | C(CCl)CCl | YHRUOJUYPBUZOS-UHFFFAOYSA-N | 223 |
0CM | CC#CCOP(=O)(O)OP(=O)(O)O | MMKJTWNLJFDOFE-UHFFFAOYSA-N | 224 |
0CN | C=C=CCOP(=O)(O)OP(=O)(O)O | SBJIRHJBHHXSDO-UHFFFAOYSA-N | 225 |
0CO | C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@]4(C[C@H](CO4)CC(C)(C)O)C | QFEREDUWILIRPI-FOPXFMLJSA-N | 226 |
0CP | COc1ccc(cc1O[C@H]2C[C@@H]3CC[C@H]2C3)C4CNC(=O)NC4 | LITNEAPWQHVPOK-FFSVYQOJSA-N | 227 |
0CR | COc1cc2c3cc1OCCOc4cc5c(cc4OCc6cn(nn6)CCc7ccc(cc7)S(=O)(=O)N)Cc8cc9c(cc8Cc1cc(c(cc1C5)OCc1cn(nn1)CCC(=O)O)OCCOc1cc(c(cc1OC)Cc1cc(c(cc1C3)OC)OCCO9)C2)OCc1cn(nn1)CCC(=O)O | SAIYTGCUDKIERP-UHFFFAOYSA-N | 228 |
0CT | c1ccc2c(c1)[nH]nn2 | QRUDEWIWKLJBPS-UHFFFAOYSA-N | 229 |
0CZ | c1cc(ccc1C(c2ccc(cc2)O)(C(F)(F)F)C(F)(F)F)O | ZFVMWEVVKGLCIJ-UHFFFAOYSA-N | 230 |
0D2 | c1ccc(cc1)[C@@]2(C(=O)NC(=O)N2)[C@@]3(C(=O)NC(=O)N3)c4ccccc4 | ZRUGFCSNTLNZEL-HDICACEKSA-N | 231 |
0D6 | CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c2ccccc2)NC(=O)N3CCNCC3 | GZQYXFWTRHRNKT-AHWVRZQESA-N | 232 |
0D8 | C(CN)CO | WUGQZFFCHPXWKQ-UHFFFAOYSA-N | 233 |
0DF | CN1c2cc(cnc2NC1=O)c3ccccc3 | PDYMCBRGMDRAPX-UHFFFAOYSA-N | 234 |
0DI | c1cc(cc(c1)Cl)C[C@H](C(=O)N2CCN(CC2)C(=O)c3cc(ccc3F)F)N | NASCAWUSOSJBJH-GOSISDBHSA-N | 235 |
0DJ | CN1c2cc(cnc2NC1=O)c3cccc(c3)C(=O)N | ROERWVFKCQTDPS-UHFFFAOYSA-N | 236 |
0DN | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CF)O | MYWVPKQWFIVGJZ-XLPZGREQSA-N | 237 |
0DO | Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C[N@@]3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)S(=O)(=O)c4ccncc4)O)C | HJVDBHNPRUSMDC-QNRWOPMTSA-N | 238 |
0DS | CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N | HLSQLCOADIMQBK-QYZOEREBSA-N | 239 |
0DV | C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O)C(C)C)C)CO | FQPATHNUIPAADA-HLKPNAMSSA-N | 240 |
0E0 | CC(C)(CO)[C@H]1CC2=C(CO1)c3ccccc3C(=O)N2 | PZJOZWXZBQXTLD-CQSZACIVSA-N | 241 |
0E6 | c1ccc(cc1)COC[C@@H](C(=O)CCl)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)OCc2ccccc2 | ZCPUCLRLZWEDRC-SFTDATJTSA-O | 242 |
0E7 | [H]/N=C(\N)/NCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC | QKSIUCFYHKTUCL-CKLTXHEASA-N | 243 |
0E8 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](CNC[C@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)O)O | KKRYDPVDJYCEER-QEGGNFSNSA-N | 244 |
0EF | C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)NC(=O)O)NC(=O)OC(C)(C)C | YLCJIHHAPKJGHH-BHYGNILZSA-N | 245 |
0EJ | C(C(=O)OC1[C@@H]([C@H](C([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)P(=O)(O)O | JGWVNODNEALCIO-FRMYXEIMSA-N | 246 |
0EN | CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC(C)(C)C)C(=O)c3ccco3 | JXGIYKRRPGCLFV-JOCHJYFZSA-N | 247 |
0EO | CC(C)C[C@@H](C(=O)O)NC(=O)C[C@@H]([C@H](CC1CCCCC1)NC(=O)CC[C@@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)O)O | UYUPAZNZXXOTIF-ZIUUJSQJSA-N | 248 |
0ET | CCCCCCCCC[C@H](CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O | LVZITIAGAKKXBV-XBRBJHMKSA-N | 249 |
0EU | CCNC(=O)Nc1c(c2ccccc2s1)C(=O)N3CCC(CC3)[N@]4CCC[C@@]5(C4)CC(OC5=O)(C)C | DSUNZEZCXUMUEH-MHZLTWQESA-N | 250 |
0EY | c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)CN3C=CC(=O)NC3=O | HUSMKQOXUIOPRU-CPOMMVLXSA-N | 251 |
0F0 | CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3nccc(n3)c4cccnc4 | QHAGMZSIDYTUPB-UHFFFAOYSA-N | 252 |
0F1 | c1cc2c(cc1Cl)sc(c2Cl)C(=O)O | AAHPIJMQJAZYTM-UHFFFAOYSA-N | 253 |
0F2 | CCC(CC)(c1cc2c(cc([nH]2)c3c4c(ccs4)[nH]n3)c(c1)OCCN5CCOCC5)O | PVCKRSKEOOWVMP-UHFFFAOYSA-N | 254 |
0F3 | c1cc(ccc1NS(=O)(=O)N)S(=O)(=O)N | VORWCQRDADUXEU-UHFFFAOYSA-N | 255 |
0F4 | c1cc(cc(c1)NC(=O)Nc2cccc(c2)Nc3ccc\4c(c3)NC(=O)/C4=C\c5ccc[nH]5)C(F)(F)F | JCRUDKWPDBIGME-UCQKPKSFSA-N | 256 |
0F5 | c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)/C=C\4/C(=O)NC(=O)S4 | UKPXIONZHWFMAU-MFOYZWKCSA-N | 257 |
0F9 | c1cc(c(cc1Cl)c2cc[nH]n2)O | DMGLUMYOLOAXJY-UHFFFAOYSA-N | 258 |
0FA | CC(C)C[C@@H](C(=O)N)NP(=O)(O)O | LHNDGZQCKJAVRF-YFKPBYRVSA-N | 259 |
0FG | CC(C)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc2ccc(cc2)F)N | BCQKEAUFNXECKN-UXHICEINSA-N | 260 |
0FI | c1ccc(cc1)NC=S | UNRRVOATHRPYDX-UHFFFAOYSA-N | 261 |
0FK | c1cc2ccc(nc2c(c1)O)C(=O)N | SDLPADBAAMHWQB-UHFFFAOYSA-N | 262 |
0FN | c1ccc2c(c1)C(=O)C(C2=O)C#N | GKEKUQYTCADDSQ-UHFFFAOYSA-N | 263 |
0FO | c1cc2c(cc1Br)C(=CC(=O)O2)O | KNMCTCABMSGXGR-UHFFFAOYSA-N | 264 |
0FP | CC[C@H](c1ccccc1)NC(=O)[C@H]([C@H](C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CCCCCN)O | RICYNZHPHSJRNO-GYZAPQSVSA-N | 265 |
0FQ | CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)c4ccccc4)O | WOEFYXMDPBOUAP-VXAHOBLNSA-N | 266 |
0FR | c1ccc2c(c1)c(c[nH]2)C(=O)c3ccco3 | ZGNXEAXRPSISJF-UHFFFAOYSA-N | 267 |
0FS | c1cc(cc(c1)C(F)(F)F)/C=C\2/C(=O)NC(=O)S2 | NGJLOFCOEOHFKQ-YVMONPNESA-N | 268 |
0FT | CC1=CN(C(=O)NC1=O)Cc2cn(nn2)[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O | FVDUYFCPFLONHE-UXCLJVHYSA-N | 269 |
0FU | c1(c(nc(nc1O)N)N)N | SYEYEGBZVSWYPK-UHFFFAOYSA-N | 270 |
0FV | CC(=CCC/C(=C(/COP(=O)(O)OP(=O)(O)O)\F)/C)C | BYJNSLXDWGDGAC-KTKRTIGZSA-N | 271 |
0FX | C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)N | UIVJXHWSIFBBCY-LPGAPTBISA-N | 272 |
0FY | Cc1cn2c(c[nH+]c2c(n1)Nc3cc(ns3)C[NH+]4CCC[C@H](C4)C)c5cnn(c5)CC(=O)Nc6cc[nH+]cc6F | PBHYAPKEUOBQSL-QGZVFWFLSA-Q | 273 |
0FZ | COc1ccc2c(c1)CCN=C2c3ccc(cc3)S(=O)(=O)N | RZQVMYVIRNCVDY-UHFFFAOYSA-N | 274 |
0G | c1nc2c(n1[C@@H]3[C@H]([C@H]([C@@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N | RQFCJASXJCIDSX-GIMIYPNGSA-N | 275 |
0G0 | c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)CN3C=C(C(=O)NC3=O)F | MGDQWTKSRPEJPQ-WYOJIJJFSA-N | 276 |
0G1 | CCC(CC)(c1ccc2c(c1)[nH]c(c2c3ccc(cc3)OC)c4c5c(ccs5)[nH]n4)O | LXMWGYNOGUKODT-UHFFFAOYSA-N | 277 |
0G2 | CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)c5ccccc5)n[nH]3)O | YBKODNZGBUDZRA-UHFFFAOYSA-N | 278 |
0G4 | C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)N2C=C(C(=NC2=O)N)F | LBSQECIRXSOKHJ-NTSWFWBYSA-N | 279 |
0G6 | c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O)N | DVFLYEYCMMLBTQ-VSZNYVQBSA-O | 280 |
0G7 | [H]/N=C(\N)/NCCC[C@@H](C(=O)CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N | KWPACVJPAFGBEQ-IKGGRYGDSA-N | 281 |
0G8 | C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N | AAHOBGDTTMOZKD-NKWVEPMBSA-N | 282 |
0GA | C/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O | MPHSNGOSXHODDD-UQCOIBPSSA-N | 283 |
0GD | Cc1cc(nc(c1)N)c2ccc(cc2)CNCCc3cccc(c3)F | YIRCIVHQWVHKOD-UHFFFAOYSA-N | 284 |
0GE | [H]/N=C(\\N)/NCCCC(C(CCl)O)NC(=O)CNC(=O)C(CCC(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C | AKFRXQNHCCSRJN-UHFFFAOYSA-N | 285 |
0GH | C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)CN[C@@H]([C@@H](C)O)C(=O)NCC(C)C | UZFAOTIMARRSKT-TYUOOWEOSA-N | 286 |
0GJ | C(C[C@@H]([C@@H](CCl)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)N)CNC(=[NH2+])N | XELWNHKFCNMWQO-LPEHRKFASA-O | 287 |
0GM | CC(C)C[C@H]1[C@H](CC(=O)N[C@H](C(=O)NCc2cccc(c2)CNC(=O)CC[C@@H](C(=O)N1)NC(=O)C(Cc3cccc4c3cccc4)Cc5cccc6c5cccc6)CC(C)C)O | KFCMUWOMPCWWCH-AXYJRABVSA-N | 288 |
0GO | CCCN1CCC[C@@]12CCN(C2=O)[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)C(C)C)O | MOXAMLWWFJKUEH-XGZLTPBASA-N | 289 |
0GQ | CC[C@H](C)[C@@H](C(=O)NCc1cnc(nc1N)C)NC(=O)C[C@@H]([C@H](CC2CCCCC2)NC(=O)CCNC(=O)[C@H](Cc3ccccc3)NC(=O)N4CCC(CC4)N)O | HZSPXNCSLJOMIF-NQKKVWJDSA-N | 290 |
0GR | CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)c3ccco3 | ULCATSBNAQXWKO-ROUUACIJSA-N | 291 |
0GS | CC(c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3cc(c(c(c3)Br)N)F)(F)F | QBRKIXCNLLQOPH-WNYOCNMUSA-N | 292 |
0GT | CC(C)(C)c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3ccc4c(c3)c(c[nH]4)CC(F)F | OOZZVYSXZBAROL-PSUQPPDWSA-N | 293 |
0GU | CC(C)(C)c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3cc4c(c(c3)F)NCC45CCC(CC5)(F)F | YSVPVGYQIWTLEZ-UDZXTKBFSA-N | 294 |
0GV | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C | YIKKMWSQVKJCOP-ABXCMAEBSA-N | 295 |
0GX | CCCOc1c(c(c(s1)C(=O)N2[C@@H]3CC[C@H]2CC(C3)c4cc(ccc4F)CN)C)Br | SZKGHXMOYDKXPX-ALOPSCKCSA-N | 296 |
0GY | C(=C(\C=C(\C(=O)O)/O)/C(=O)O)\C(=O)O | QWLUKZXOQAQUFQ-NAOWAUKJSA-N | 297 |
0GZ | C1=C(C=C(OC1=O)C(=O)O)C(=O)O | VRMXCPVFSJVVCA-UHFFFAOYSA-N | 298 |
0H2 | c1c2c(cc3c1C4=[N]([Ru]356([S]7CC[S]5CC[S]6CC7)N=C=S)C=CC=C4)C(=O)NC2=O | 299 |
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