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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