chem_comp_id stringlengths 1 13 | smiles stringlengths 1 2.05k ⌀ | inchikey stringlengths 0 27 ⌀ | lig_idx int64 0 997k ⌀ |
|---|---|---|---|
068 | CC(=O)c1ccc(cc1)c2ccc(cc2)CC[C@@H](CC(=O)O)O | QSVVRYPBRVSBDL-SFHVURJKSA-N | 100 |
069 | c1cc(cc(c1)O)C(=O)NO | IRGXGFPSYHAJER-UHFFFAOYSA-N | 101 |
06B | COc1ccc(c(c1C(=O)O)OC)Br | CUQANLQRQJHIQE-UHFFFAOYSA-N | 102 |
06C | CI | INQOMBQAUSQDDS-UHFFFAOYSA-N | 103 |
06H | Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N[C@H](C(=O)N(CCC2)C)C)C(=O)N | QPCQIBFESZKAHD-HNNXBMFYSA-N | 104 |
06J | Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NC[C@H]5CCCN5CCC2)C(=O)N | WQTXERXALASGRT-GOSISDBHSA-N | 105 |
06R | c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C(F)(F)F | LSKQRMBPLLMJRR-UHFFFAOYSA-N | 106 |
06S | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=O)NC5=O)COP(=O)(O)S)S)OP(=O)(O)S)O)NC(=NC2=O)N | PRHQISJBVGJFKN-VXGQQCRQSA-N | 107 |
06T | Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N[C@H]([C@@H](CN(CC2)C(=O)[C@H](C)N)C)C)C(=O)N | JSSUIPOIXFFFQU-NJAFHUGGSA-N | 108 |
06U | CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccncc3 | KEPLBUUTAQCZOE-UHFFFAOYSA-N | 109 |
06V | CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)N3CCOCC3 | DNZHKQMESCYJCG-UHFFFAOYSA-N | 110 |
06X | CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN | HTIQEAQVCYTUBX-UHFFFAOYSA-N | 111 |
06Y | c1ccc(cc1)OCC(=O)O | LCPDWSOZIOUXRV-UHFFFAOYSA-N | 112 |
06Z | c1ccc(cc1)C(=O)c2c(nc(s2)Nc3cccc(c3)F)N | CGDCHWZCEONCMK-UHFFFAOYSA-N | 113 |
071 | Cn1c-2c(c(n1)C(=O)N)CCc3c2nc(nc3)Nc4cc(ccc4OC)N5CCN(CC5)C | SWTRIZHCIUWGAU-UHFFFAOYSA-N | 114 |
072 | CCCCCCC[C@H]1N(C(=O)[C@@H](S1)CC(=O)N(Cc2ccccc2)Cc3ccccc3)CCCCc4ccc(cc4)C(=O)O | GHJJBEKMPCOSRH-LRHLLKFHSA-N | 115 |
073 | COC(=O)c1ccc(cc1)[C@@](C\C=C\c2ccccc2)(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)n4c5ccccc5nn4 | GWWTUJWRRCTCSI-AOCUTKQBSA-N | 116 |
074 | CCCNC(=O)[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)O)O | UDNIFTKCMDIXFC-ABHRYQDASA-N | 117 |
075 | CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COc3cccc4c3ccnc4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O)C | GNSJNHNIJIEWNZ-SHJYOGRKSA-N | 118 |
076 | CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]2[C@H](O2)Cc3ccccc3)O)NC(=O)COc4ccccc4 | ZYLARFCKPNSSDA-OUFDATPMSA-N | 119 |
077 | c1ccc(cc1)c2ccc(cc2)CC[C@@H](CC(=O)O)O | ILGSIIFHQGOKKV-INIZCTEOSA-N | 120 |
079 | CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]([C@@H](Cc2ccccc2)O)N)O)NC(=O)COc3ccccc3 | ASWZRLFSSZUWDR-UZMSACSVSA-N | 121 |
07G | CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(c(c3)F)F)C=O | AGRQHAQMUFKJFC-UHFFFAOYSA-N | 122 |
07H | c1ccc2c(c1)C=C(CO2)CN3CCN(CC3)C(=O)c4cccc(c4)c5ccn[nH]5 | WZSVVCINTGQIRF-UHFFFAOYSA-N | 123 |
07J | CCN1CCN(CC1)c2ccc(cc2)Nc3cc(ncn3)N(C)C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl | QADPYRIHXKWUSV-UHFFFAOYSA-N | 124 |
07K | Cc1cccc2c1nccc2N | TVZPXEZTWRAIID-UHFFFAOYSA-N | 125 |
07L | c1cc2c(cc1O)OC(=O)C=C2 | ORHBXUUXSCNDEV-UHFFFAOYSA-N | 126 |
07M | c1cc(c(nc1)C#N)CSc2c3c(c(c(n2)O)C#N)CCOC3 | RMZOHPFYZBRDJW-UHFFFAOYSA-N | 127 |
07N | Cc1c(c(c([nH]1)C(=O)N[C@@H]2CCN(C[C@@H]2F)c3ncc(s3)C(=O)O)Cl)Cl | BGDGHNSKANYMHF-JGVFFNPUSA-N | 128 |
07Q | C[C@H](c1cccc(c1)OC)NC(=O)Nc2nc(cs2)c3ccncc3 | PZUHTMLHMMXBQW-GFCCVEGCSA-N | 129 |
07R | c1cc(cc(c1)O)CNC(=O)Nc2nc(cs2)c3ccncc3 | GDVRVPIXWXOKQO-UHFFFAOYSA-N | 130 |
07S | c1cc(cnc1)c2cnc(s2)Nc3cc(ccn3)N4CCN(CC4)CC(=O)N5CCOCC5 | QCBHCZCWZWNPGE-UHFFFAOYSA-N | 131 |
07U | CC(C)(CNc1c2ccncc2cc(n1)c3ccncc3)N | WNDOFCPEDZYDPL-UHFFFAOYSA-N | 132 |
07V | CC1=CC[C@H](CC1=O)C(=C)C | ULDHMXUKGWMISQ-SECBINFHSA-N | 133 |
07Z | c1cc(cnc1)C(=O)c2c(nc(s2)Nc3ccc(cc3)C(=O)O)N | GCUAWHJDWUEGRV-UHFFFAOYSA-N | 134 |
082 | C[C@]1(C(=O)NC(=O)O1)c2cccc(c2)CN3c4ccccc4N(C3=O)c5c6ccc(cc6on5)OC | FOYKYLQAKICGEN-AREMUKBSSA-N | 135 |
084 | C[C@@H](c1ccccc1)Nc2nccc(n2)c3c(nc(n3C)C4CCNCC4)c5cccc(c5)C(F)(F)F | QICPQLFMWYQJGX-SFHVURJKSA-N | 136 |
085 | c1ccnc(c1)c2c([nH]c(n2)c3ccc(cc3)C(=O)N)c4ccc5c(c4)OCO5 | FHYUGAJXYORMHI-UHFFFAOYSA-N | 137 |
087 | Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2)c3cc(cc(n3)Cl)C(=O)N)Cl)Cl | DDZQOAWVENUEIU-UHFFFAOYSA-N | 138 |
088 | CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc4c(c3)ccn4Cc5cccc(c5)C(=O)O | FCSGTZIUJUNGAC-UHFFFAOYSA-N | 139 |
08A | CCn1c2ccc(c(c2nn1)C)[C@@H](CC(=O)O)c3cc(c4c(c3)CN(CC4)C(=O)c5ccccc5)C | QQOWDADZZIZEDA-VWLOTQADSA-N | 140 |
08B | Cc1c(cc([nH]1)C(=O)NC2CCN(CC2)c3c(cccn3)[N+](=O)[O-])Br | AUXATGQLTJKTRN-UHFFFAOYSA-N | 141 |
08C | COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2 | HETSSARHFAGODR-UHFFFAOYSA-N | 142 |
08D | Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N | JLKIGFTWXXRPMT-UHFFFAOYSA-N | 143 |
08E | c1cc2c(cc1Cl)c(c(n2Cc3ccnc(c3)N)C(=O)O)C4=CC=CNC4=O | XPHRQEMVNFKEIN-UHFFFAOYSA-N | 144 |
08F | CS(=O)(=O)Nc1cccc(c1)S(=O)(=O)NC(=O)c2c(c3cc(ccc3n2Cc4ccnc(c4)N)Cl)C5=CC=CNC5=O | CDTLONANIBXQJQ-UHFFFAOYSA-N | 145 |
08H | Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl | VREFGVBLTWBCJP-UHFFFAOYSA-N | 146 |
08J | Cc1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl | DDLIGBOFAVUZHB-UHFFFAOYSA-N | 147 |
08K | Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl | UYIVCPRWMLOCSB-UHFFFAOYSA-N | 148 |
08P | C([C@H](C(=O)O)NC(=O)C(=O)O)S | JOFZGZRXVKSFKN-UWTATZPHSA-N | 149 |
08R | Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3ccccc3OC | CNZPKQOAIMARQF-FXAWDEMLSA-N | 150 |
08T | [Be](OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)(F)(F)F | null | 151 |
08Y | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5Cc6c7c(cccc7[nH]c6Br)C5=C4)C)O | OZVBMTJYIDMWIL-AYFBDAFISA-N | 152 |
08Z | c1cc(cnc1)C(=O)c2c(nc(s2)Nc3ccc(cc3)C(=O)N)N | LWEUMOYBSFDLPX-UHFFFAOYSA-N | 153 |
090 | COc1ccc2c(c1OC)nc([n+]3c2[nH]cc3)NC(=O)c4cccnc4 | GLZPAFCYKOIQQZ-UHFFFAOYSA-O | 154 |
091 | c1ccc2c(c1)[C@]3(CCNC3)C(=O)N2 | FQSHLSLQUHZOMV-LLVKDONJSA-N | 155 |
092 | COC(=O)[C@H]1C[C@@]2(CN1)c3ccccc3NC2=O | WBRZAMFFUKWSQR-ZWNOBZJWSA-N | 156 |
093 | CC1=C(SC(=NC(=O)C)N1)c2ccc(c(c2)S(=O)(=O)NCCO)Cl | JFVNFXCESCXMBC-UHFFFAOYSA-N | 157 |
094 | c1cc(c(c(c1)Cl)N2c3cc(c(nc3CNC2=O)Sc4ccc(cc4F)F)C5=CCNCC5)Cl | PZUXNWPJBLCJKB-UHFFFAOYSA-N | 158 |
095 | c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OC4CCOCC4)C(=O)N2 | HIOAPSYSJQPIRC-RHSMWYFYSA-N | 159 |
096 | CN1CCN(CC1)CCCc2cc(c(cc2[C@@H]3N(C(=O)CS3)c4cccnc4)OC)O | XIVRJFPRMXOMLE-HSZRJFAPSA-N | 160 |
097 | CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C | OCSMOTCMPXTDND-OUAUKWLOSA-N | 161 |
098 | c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3cccc(c3)O)[C@@H](C(=O)NO)NCC4CC4)O | UACUZULRKJKTHE-CZYKHXBRSA-N | 162 |
099 | c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3cccc(c3)O)CC(=O)NO)O | VXDKQRWTOJFQKH-BJZITVGISA-N | 163 |
09A | c1ccc(cc1)COC(=O)[C@H]2C[C@@]3(CN2)c4ccccc4NC3=O | WDDNNMQSTPFSMZ-VQIMIIECSA-N | 164 |
09B | c1ccc2c(c1)C3(CC(NC3)C(=O)OCc4ccc(cc4)C#N)C(=O)N2 | QVGGPTMZUCXDDT-UHFFFAOYSA-N | 165 |
09C | c1cc2c(cc1Br)[nH]cc2[C@H]3C(=O)NCC(N3)c4c[nH]c5c4ccc(c5)Br | OXVVLWOQGFZGEO-GGYWPGCISA-N | 166 |
09D | c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)O[C@H]4CCSc5c4cc(cc5)Br)C(=O)N2 | OPUJSFZMYKHRTH-LLGFUMIMSA-N | 167 |
09E | c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)O[C@H]4CCS(=O)(=O)c5c4cc(cc5)Br)C(=O)N2 | AENVIUXFIDGFED-LLGFUMIMSA-N | 168 |
09F | c1ccc2c(c1)C3(CC(NC3)C(=O)OC4(CCCCC4)C#N)C(=O)N2 | VRCMTLQTPNLTIN-UHFFFAOYSA-N | 169 |
09G | c1ccc2c(c1)C3(CC(NC3)C(=O)OCc4ccc(c(c4)Br)C#N)C(=O)N2 | DJYALAFSFGHFLN-UHFFFAOYSA-N | 170 |
09H | c1ccc(c(c1)NC(=O)c2csc(n2)c3ccc4c(c3)CCO4)N5CCNCC5 | WRGSHXQBWJUKQD-UHFFFAOYSA-N | 171 |
09I | [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cc3c(o2)cccc3F)N4CCCCCC4)N | ITMHCPYYAUUUAC-UHFFFAOYSA-N | 172 |
09J | CCN1C(=O)C(=Cc2n1c(nn2)c3c(cccc3Cl)F)c4cc(ccc4C)C(=O)NC5CC5 | JCOILWGRHHMFON-UHFFFAOYSA-N | 173 |
09K | c1cc(ccc1CC(=O)Nc2cc(n[nH]2)C3CC3)OC(F)(F)F | YFXWYMXXKFMSOB-UHFFFAOYSA-N | 174 |
09L | c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C5CC5)F | FDLYAMZZIXQODN-UHFFFAOYSA-N | 175 |
09M | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3ccccc3N(C2=O)O)O | ZKPXUQQBRMXHLJ-UHFFFAOYSA-N | 176 |
09O | c1cc(cnc1)N2CCCNCC2 | JBOVXXZNZSULJJ-UHFFFAOYSA-N | 177 |
09Q | c1ccc(cc1)c2cc(cnc2)N3CCCNCC3 | YAWZOEAWIFAGIV-UHFFFAOYSA-N | 178 |
09R | c1cc(ncc1N2CCCNCC2)Br | JRNYLCIPPWHNEJ-UHFFFAOYSA-N | 179 |
09T | Cc1cc2c(cc1C)n(cn2)Cc3ccc(c(c3)Cl)Cl | PCJBTWVYIQBUCM-UHFFFAOYSA-N | 180 |
09U | COCC1CC1 | XZUHEKNCBBQEBT-UHFFFAOYSA-N | 181 |
09V | C1CC1CO | GUDMZGLFZNLYEY-UHFFFAOYSA-N | 182 |
09Z | CC(C)Nc1nc(c(s1)C(=O)c2cccnc2)N | PDIHMNDWUQWWNQ-UHFFFAOYSA-N | 183 |
0A0 | C[C@](CC(=O)O)(C(=O)O)N | CWAYDJFPMMUKOI-YFKPBYRVSA-N | 184 |
0A1 | COc1ccc(cc1)C[C@@H](C(=O)O)N | GEYBMYRBIABFTA-VIFPVBQESA-N | 185 |
0A9 | COC(=O)[C@H](Cc1ccccc1)N | VSDUZFOSJDMAFZ-VIFPVBQESA-N | 186 |
0AS | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O | JXSVIVRDWWRQRT-UYDOISQJSA-N | 187 |
0B1 | CN1C(=O)C=C(N=C1N)[C@H]2C[C@H]2c3cccc(c3)c4cccc(c4)OC | QECXNBWGUGUPSI-ROUUACIJSA-N | 188 |
0B3 | C[C@]1(CC(=O)N(C(=N1)N)C)CCc2ccccc2 | NHJCZSSEYRWDOJ-CQSZACIVSA-N | 189 |
0B4 | C[C@]1(CC(=O)N(C(=N1)N)C)[C@@H]2C[C@H]2c3ccccc3 | YBXYDJCRBQOXMI-ZOWXZIJZSA-N | 190 |
0B5 | C[C@]1([C@H]([C@H](OC(=N1)N)C(C)(F)F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF | DKIWJWSKVCKJPV-RLFYNMQTSA-N | 191 |
0B6 | CC1(C=C(OC(=N1)N)CF)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N | ORHZQSYKGHHDOP-UHFFFAOYSA-N | 192 |
0BC | CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)c4cscn4)C(=O)C | BCRZPXIIINLQPD-UHFFFAOYSA-N | 193 |
0BD | CC(C)CC(CC(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O | RCXNRCWFTSDLDY-RDEKNSNJSA-N | 194 |
0BI | CC(C)c1cccc(c1)C2(CC2)NC[C@H]([C@@H]3Cc4cccc(c4)OCCCCNc5cc(cc(c5)C(=O)N3)COC)O | GCZHKZTYTMTFGU-JHOUSYSJSA-N | 195 |
0BM | [H]/N=C(\N)/N1CCC(CC1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)C | UCVAQBJLJIKTFJ-MOPGFXCFSA-N | 196 |
0BP | c1ccnc(c1)c2ccccn2 | ROFVEXUMMXZLPA-UHFFFAOYSA-N | 197 |
0BR | CC[C@H]1C[N@]2CC[C@@H]1C[C@H]2[C@@H](c3ccnc4c3cc(cc4)OC)O | LJOQGZACKSYWCH-FOEVPDMQSA-N | 198 |
0BT | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C@H](O2)CO[C@@](O3)(c4ccc(cc4)I)P(=O)(O)O | CXQVVVNMWAGPGY-VMUDFCTBSA-N | 199 |
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