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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