smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=C(Cl)c1ccc2cc([N+](=O)[O-])ccc2n1 ZINC000084727840 178921578 /nfs/dbraw/zinc/92/15/78/178921578.db2.gz ATWPLEGYUMSGRB-UHFFFAOYSA-N 0 0 262.696 4.133 1 5 CIBFRN Cc1cc(=O)oc2cc3c(cc12)oc1ccccc13 ZINC000040913487 174432769 /nfs/dbraw/zinc/43/27/69/174432769.db2.gz VXEIUMXLAGEGPC-UHFFFAOYSA-N 0 0 250.253 4.001 1 5 CIBFRN CCCCn1c2ccc([C@@H](C)O)cc2c2ccccc2c1=O ZINC000049112485 521375360 /nfs/dbraw/zinc/37/53/60/521375360.db2.gz YAYSDEBVQJIZCJ-CYBMUJFWSA-N 0 0 295.382 4.008 1 5 CIBFRN O=[N+]([O-])c1cccc(Sc2cc3ccccc3[nH]2)c1 ZINC000058583467 527394251 /nfs/dbraw/zinc/39/42/51/527394251.db2.gz DDRCHJQJXXPBJS-UHFFFAOYSA-N 0 0 270.313 4.227 1 5 CIBFRN CCc1cccc2c1ccc1c3occ(C)c3/c(=N/O)oc12 ZINC000045355962 175361923 /nfs/dbraw/zinc/36/19/23/175361923.db2.gz SARXMTBOTGHSNG-HNENSFHCSA-N 0 0 293.322 4.493 1 5 CIBFRN Cc1oc2c(c1C)c(=O)oc1c2ccc2ccccc21 ZINC000045368564 175363647 /nfs/dbraw/zinc/36/36/47/175363647.db2.gz CXAMODSVJFQGOM-UHFFFAOYSA-N 0 0 264.280 4.309 1 5 CIBFRN Cc1ccc2nc3c(C)c(Cl)c(=O)cc-3sc2c1 ZINC000005809367 170141947 /nfs/dbraw/zinc/14/19/47/170141947.db2.gz JZSMVJJMVBBMGS-UHFFFAOYSA-N 0 0 275.760 4.032 1 5 CIBFRN Cn1c2c3c(ccc(F)c3F)nc-2cc2ccccc21 ZINC000005932676 170157324 /nfs/dbraw/zinc/15/73/24/170157324.db2.gz JJECDSNMSTVUCU-UHFFFAOYSA-N 0 0 268.266 4.110 1 5 CIBFRN CCn1cc2c3c1c1ccccc1oc3ccc2[N+](=O)[O-] ZINC000040567267 174338054 /nfs/dbraw/zinc/33/80/54/174338054.db2.gz MPKJVCPLFHORDZ-UHFFFAOYSA-N 0 0 280.283 4.469 1 5 CIBFRN CC[C@@]12CCC[N+]3([O-])CC[C@]4(c5ccccc5N=C4CC1)[C@@H]23 ZINC000015148921 717111173 /nfs/dbraw/zinc/11/11/73/717111173.db2.gz RBKWHYGWQQBRTM-OCQFDOBUSA-N 0 0 296.414 4.081 1 5 CIBFRN CC[C@@]12CCC[N+]3([O-])CC[C@]4(CC1)Nc1ccccc1[C@H]4[C@@H]23 ZINC000086033588 717137510 /nfs/dbraw/zinc/13/75/10/717137510.db2.gz PKCZRELGBLCVTO-DAZJWRSOSA-N 0 0 298.430 4.005 1 5 CIBFRN Oc1ccc2c(c1)[nH]c1c2[nH]cc2nc3ccccc3c1-2 ZINC000100660626 185722247 /nfs/dbraw/zinc/72/22/47/185722247.db2.gz ZQYOQCNMVHHMSG-UHFFFAOYSA-N 0 0 273.295 4.008 1 5 CIBFRN c1nc2ccc3[nH]c4c(cnc5ccccc45)c3c2s1 ZINC000045286110 175353296 /nfs/dbraw/zinc/35/32/96/175353296.db2.gz ALKDFQJDQKDPPP-UHFFFAOYSA-N 0 0 275.336 4.479 1 5 CIBFRN O=[N+]([O-])c1cc2[nH]c(-c3ccccc3Cl)cc2c(O)c1 ZINC000072114303 176318582 /nfs/dbraw/zinc/31/85/82/176318582.db2.gz MKEMNOTZGGCWJM-UHFFFAOYSA-N 0 0 288.690 4.102 1 5 CIBFRN CC[C@@]12C=CC[N+]3([O-])CCc4c5ccccc5n(c4[C@H]13)C=C2 ZINC000206222611 717160437 /nfs/dbraw/zinc/16/04/37/717160437.db2.gz QWERQTKBDVAMTH-QSJYAPKHSA-N 0 0 292.382 4.004 1 5 CIBFRN Cn1cc2c3cc(Cl)ccc3nc-2c2ccccc21 ZINC000102931405 185798144 /nfs/dbraw/zinc/79/81/44/185798144.db2.gz JUNADHPIVBCNEQ-UHFFFAOYSA-N 0 0 266.731 4.485 1 5 CIBFRN CN(C)C(=O)/C=C/c1c2ccccc2cc2ccccc21 ZINC000103228237 185818584 /nfs/dbraw/zinc/81/85/84/185818584.db2.gz OZBAIPAXUUQYIF-VAWYXSNFSA-N 0 0 275.351 4.094 1 5 CIBFRN CC1=C[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000026645541 171494557 /nfs/dbraw/zinc/49/45/57/171494557.db2.gz LCUQXLLGVSANIU-CYBMUJFWSA-N 0 0 284.315 4.033 1 5 CIBFRN Cc1ccc2c(c1[N+](=O)[O-])N=NC[C@@H]2Oc1ccccc1 ZINC000045324796 175359851 /nfs/dbraw/zinc/35/98/51/175359851.db2.gz ONFRFAYFEYMPSF-ZDUSSCGKSA-N 0 0 283.287 4.121 1 5 CIBFRN CCc1cccc2c1ccc1c3c(c(=O)oc12)[C@H](C)CO3 ZINC000045365824 175362409 /nfs/dbraw/zinc/36/24/09/175362409.db2.gz DUKIZBIJLYJUPT-SNVBAGLBSA-N 0 0 280.323 4.005 1 5 CIBFRN O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CCCC2 ZINC000073200026 176461166 /nfs/dbraw/zinc/46/11/66/176461166.db2.gz WLPJPVKABBJIAP-UHFFFAOYSA-N 0 0 288.350 4.356 1 5 CIBFRN CCc1cccc2c3ccc4c(C=O)c[nH]c4c3[nH]c21 ZINC000064490677 521802977 /nfs/dbraw/zinc/80/29/77/521802977.db2.gz ZRRGYYZOLYHGAW-UHFFFAOYSA-N 0 0 262.312 4.177 1 5 CIBFRN CC[C@]12C=Cn3c4ccccc4c4c3[C@H]1[N+]([O-])(CCC2)CC4 ZINC000049047121 717129839 /nfs/dbraw/zinc/12/98/39/717129839.db2.gz ZEQJZDNETKHVAA-QSJYAPKHSA-N 0 0 294.398 4.228 1 5 CIBFRN O=[N+]([O-])c1ccc(Cl)cc1-n1ccc2ccccc21 ZINC000040564608 174336679 /nfs/dbraw/zinc/33/66/79/174336679.db2.gz XCLBQVIYMOODFG-UHFFFAOYSA-N 0 0 272.691 4.192 1 5 CIBFRN Cc1cc2c(o1)c1ccc3ccccc3c1oc2=O ZINC000045367509 175362828 /nfs/dbraw/zinc/36/28/28/175362828.db2.gz OCAHXVLCCMOYSU-UHFFFAOYSA-N 0 0 250.253 4.001 1 5 CIBFRN O=Cc1c2ccccc2sc1-c1ccccc1[N+](=O)[O-] ZINC000045394518 175376283 /nfs/dbraw/zinc/37/62/83/175376283.db2.gz CMXYXWZGPGHPBE-UHFFFAOYSA-N 0 0 283.308 4.289 1 5 CIBFRN CC1(C)C=Cc2c(ccc3oc4ccccc4c(=O)c32)O1 ZINC000096932841 185131976 /nfs/dbraw/zinc/13/19/76/185131976.db2.gz OHVCQKKAZZAQRP-UHFFFAOYSA-N 0 0 278.307 4.130 1 5 CIBFRN Cc1c2[nH]c3ccc([N+](=O)[O-])cc3c2c(C)c2cnccc12 ZINC000005159825 170072095 /nfs/dbraw/zinc/07/20/95/170072095.db2.gz GIHQWABGYVMIQL-UHFFFAOYSA-N 0 0 291.310 4.394 1 5 CIBFRN Cc1cc(=O)oc2ccc3oc4ccccc4c3c12 ZINC000039078959 174162304 /nfs/dbraw/zinc/16/23/04/174162304.db2.gz LRKXGDGPEYXVHS-UHFFFAOYSA-N 0 0 250.253 4.001 1 5 CIBFRN COc1cc2oc(=O)cc(C)c2c2oc3ccccc3c21 ZINC000040565507 174337326 /nfs/dbraw/zinc/33/73/26/174337326.db2.gz YTQXMGHYWARESE-UHFFFAOYSA-N 0 0 280.279 4.009 1 5 CIBFRN CCc1cccc2c1ccc1c3c(c(=O)oc12)[C@@H](C)CO3 ZINC000045365820 175362512 /nfs/dbraw/zinc/36/25/12/175362512.db2.gz DUKIZBIJLYJUPT-JTQLQIEISA-N 0 0 280.323 4.005 1 5 CIBFRN COc1ccc2c(ccc3cc(OC)cc(OC)c32)c1 ZINC000014651075 290876859 /nfs/dbraw/zinc/87/68/59/290876859.db2.gz XMQKMUPVLZWRKF-UHFFFAOYSA-N 0 0 268.312 4.019 1 5 biogenic,in-vitro CIBFRN Cc1c2[nH]c3c(cccc3[N+](=O)[O-])c2c(C)c2cnccc12 ZINC000169349381 188660319 /nfs/dbraw/zinc/66/03/19/188660319.db2.gz PDDVGUWWCVIISN-UHFFFAOYSA-N 0 0 291.310 4.394 1 5 CIBFRN Cn1c2nc3ccccc3c-2cc2ccc(Cl)cc21 ZINC000013475336 170554694 /nfs/dbraw/zinc/55/46/94/170554694.db2.gz ZOXGLMZRERXNKB-UHFFFAOYSA-N 0 0 266.731 4.485 1 5 CIBFRN O=c1[nH]c2ccc(Cl)cc2c2oc3ccccc3c21 ZINC000026732656 171496901 /nfs/dbraw/zinc/49/69/01/171496901.db2.gz SGOYTPMWWJQINP-UHFFFAOYSA-N 0 0 269.687 4.081 1 5 CIBFRN Cc1coc2c(C)cc([N+](=O)[O-])c3c(C)ccc1c23 ZINC000028348454 171556878 /nfs/dbraw/zinc/55/68/78/171556878.db2.gz DVIPSMZWSBUDAZ-UHFFFAOYSA-N 0 0 255.273 4.419 1 5 CIBFRN O=[N+]([O-])c1cccc(/C=C/c2c[nH]c3cc(F)ccc23)c1 ZINC000072106847 176316437 /nfs/dbraw/zinc/31/64/37/176316437.db2.gz UAKGRSXHHBIFQY-SNAWJCMRSA-N 0 0 282.274 4.386 1 5 CIBFRN COc1cc([N+](=O)[O-])cc2[nH]c(-c3ccccc3)c(C)c21 ZINC000072113790 176318348 /nfs/dbraw/zinc/31/83/48/176318348.db2.gz VWUBLUSKRZNNAV-UHFFFAOYSA-N 0 0 282.299 4.060 1 5 CIBFRN CCCCn1c2ccccc2c2cccc(C)c2c1=O ZINC000049112011 521374607 /nfs/dbraw/zinc/37/46/07/521374607.db2.gz RIBDPCMZFGPYBY-UHFFFAOYSA-N 0 0 265.356 4.263 1 5 CIBFRN Clc1c2[nH]c3ccccc3c2nc2ccccc21 ZINC000100999861 185731678 /nfs/dbraw/zinc/73/16/78/185731678.db2.gz ISUJBZJCNWVRRD-UHFFFAOYSA-N 0 0 252.704 4.474 1 5 CIBFRN CCOC(=O)c1cc2ccc3c(c4ccccc4n3C)c2o1 ZINC000029462870 171598947 /nfs/dbraw/zinc/59/89/47/171598947.db2.gz XBBTXGXDXBAMBX-UHFFFAOYSA-N 0 0 293.322 4.254 1 5 CIBFRN O=[N+]([O-])c1cccc(-c2ccc3cc(Cl)ccc3n2)c1 ZINC000040394168 174252941 /nfs/dbraw/zinc/25/29/41/174252941.db2.gz UZKBWRBVKSQYQO-UHFFFAOYSA-N 0 0 284.702 4.463 1 5 CIBFRN CN(C)c1c2c3ccccc3oc2nc2ccccc21 ZINC000045298826 175354447 /nfs/dbraw/zinc/35/44/47/175354447.db2.gz ZCLULPRNUIFWKD-UHFFFAOYSA-N 0 0 262.312 4.200 1 5 CIBFRN Cc1ccc2c(c1[N+](=O)[O-])N=NC[C@H]2Oc1ccccc1 ZINC000045324799 175359939 /nfs/dbraw/zinc/35/99/39/175359939.db2.gz ONFRFAYFEYMPSF-CYBMUJFWSA-N 0 0 283.287 4.121 1 5 CIBFRN COc1cccc2c1ccc1c3occ(C)c3c(=O)oc12 ZINC000045339607 175361099 /nfs/dbraw/zinc/36/10/99/175361099.db2.gz URYDFPNZDHPHHZ-UHFFFAOYSA-N 0 0 280.279 4.009 1 5 CIBFRN CC[C@]12CCC[N+]3([O-])CC[C@@]4(c5ccccc5N=C4CC1)[C@H]23 ZINC000085662948 717137068 /nfs/dbraw/zinc/13/70/68/717137068.db2.gz RBKWHYGWQQBRTM-FOTGFLGGSA-N 0 0 296.414 4.081 1 5 CIBFRN Cn1c2nc3ccccc3c-2c(Cl)c2ccccc21 ZINC000101633090 185751660 /nfs/dbraw/zinc/75/16/60/185751660.db2.gz BVCWOWQXBXIQSX-UHFFFAOYSA-N 0 0 266.731 4.485 1 5 CIBFRN Cc1ccc2nc3c(Cl)c(C)c(=O)cc-3sc2c1 ZINC000005809365 170142205 /nfs/dbraw/zinc/14/22/05/170142205.db2.gz JZMVJSFLFSCAEC-UHFFFAOYSA-N 0 0 275.760 4.032 1 5 CIBFRN C[N+]1([O-])CCc2ccccc2Oc2c(Cl)cccc21 ZINC000026391014 171481835 /nfs/dbraw/zinc/48/18/35/171481835.db2.gz BRHIVXCWNPQIJX-UHFFFAOYSA-N 0 0 275.735 4.123 1 5 CIBFRN c1cn2ccc3cc4cc5ccccc5cc4nc3c2n1 ZINC000040395837 174252683 /nfs/dbraw/zinc/25/26/83/174252683.db2.gz LCNVGNXYDMRFOF-UHFFFAOYSA-N 0 0 269.307 4.189 1 5 CIBFRN O=[N+]([O-])c1cc(Cl)ccc1-n1ccc2ccccc21 ZINC000040763222 174397239 /nfs/dbraw/zinc/39/72/39/174397239.db2.gz NKCBMGFTMMBLFY-UHFFFAOYSA-N 0 0 272.691 4.192 1 5 CIBFRN CCCCn1c2ccc(F)cc2c2ccccc2c1=O ZINC000049110136 521372149 /nfs/dbraw/zinc/37/21/49/521372149.db2.gz ZQOFKGFGEOESHJ-UHFFFAOYSA-N 0 0 269.319 4.094 1 5 CIBFRN CCCCc1c(=O)c2c(Cl)cccc2n2ccccc12 ZINC000003933178 169925497 /nfs/dbraw/zinc/92/54/97/169925497.db2.gz QKYCZHFZIABORT-UHFFFAOYSA-O 0 0 286.782 4.280 1 5 CIBFRN CCOC(=O)c1cc2ccc3c4cc(C)ccc4[nH]c3c2[nH]1 ZINC000029136252 171588308 /nfs/dbraw/zinc/58/83/08/171588308.db2.gz KWGMPSIMTBPUCP-UHFFFAOYSA-N 0 0 292.338 4.288 1 5 CIBFRN O=[N+]([O-])c1c2ccccc2cn1C12CC3CC(CC(C3)C1)C2 ZINC000040918052 174433098 /nfs/dbraw/zinc/43/30/98/174433098.db2.gz VIQRVASDVMXCMW-UHFFFAOYSA-N 0 0 296.370 4.475 1 5 CIBFRN CCc1coc2c1c(=O)oc1c2ccc2ccccc21 ZINC000045335414 175360887 /nfs/dbraw/zinc/36/08/87/175360887.db2.gz UVOWGWMTCLTYNT-UHFFFAOYSA-N 0 0 264.280 4.255 1 5 CIBFRN Cc1coc2c1c(=O)oc1c2ccc2c(F)cccc21 ZINC000045356955 175361962 /nfs/dbraw/zinc/36/19/62/175361962.db2.gz YMRVSKWMPQVJCF-UHFFFAOYSA-N 0 0 268.243 4.140 1 5 CIBFRN CCOc1cccc2c1ccc1c3occ(C)c3c(=O)oc12 ZINC000045393003 175375297 /nfs/dbraw/zinc/37/52/97/175375297.db2.gz CKVYWBKPPGYYFF-UHFFFAOYSA-N 0 0 294.306 4.400 1 5 CIBFRN CC(C)C[N+]([O-])(CCc1c[nH]c2ccccc12)CC(C)C ZINC000071332689 176125735 /nfs/dbraw/zinc/12/57/35/176125735.db2.gz BBKKBXUMIPJXJN-UHFFFAOYSA-N 0 0 288.435 4.337 1 5 CIBFRN CCCCn1c2ccc(C(C)=O)cc2c2ccccc2c1=O ZINC000049124994 521372534 /nfs/dbraw/zinc/37/25/34/521372534.db2.gz HATCLUZNNSCAHO-UHFFFAOYSA-N 0 0 293.366 4.157 1 5 CIBFRN Cn1c2ccccc2c2c1cnc1c3ccccc3[nH]c12 ZINC000100660628 185722548 /nfs/dbraw/zinc/72/25/48/185722548.db2.gz HTWYPDVOXRQFRW-UHFFFAOYSA-N 0 0 271.323 4.313 1 5 CIBFRN Fc1cccc2c1[nH]c1c2[nH]cc2nc3ccccc3c1-2 ZINC000100660614 185722940 /nfs/dbraw/zinc/72/29/40/185722940.db2.gz ZDKDTVZTIWYLMQ-UHFFFAOYSA-N 0 0 275.286 4.441 1 5 CIBFRN CCCCn1c2ccc([C@H](C)O)cc2c2ccccc2c1=O ZINC000049112486 521374152 /nfs/dbraw/zinc/37/41/52/521374152.db2.gz YAYSDEBVQJIZCJ-ZDUSSCGKSA-N 0 0 295.382 4.008 1 5 CIBFRN COc1ccc2nc3ccc(C)cc3c(Cl)c2c1 ZINC000058540979 525681634 /nfs/dbraw/zinc/68/16/34/525681634.db2.gz DVCJQLYMVMMGQL-UHFFFAOYSA-N 0 0 257.720 4.358 1 5 CIBFRN CC[C@]12C=Cn3c4ccccc4c4c3[C@H]1[N@+]([O-])(CCC2)CC4 ZINC000253635654 717166213 /nfs/dbraw/zinc/16/62/13/717166213.db2.gz ZEQJZDNETKHVAA-DYXWJJEUSA-N 0 0 294.398 4.228 1 5 CIBFRN O=C(Nc1ccc2ccc3cccnc3c2n1)c1ccccc1 ZINC000005934105 170157763 /nfs/dbraw/zinc/15/77/63/170157763.db2.gz IMYKVLLBPSJPGB-UHFFFAOYSA-N 0 0 299.333 4.035 1 5 CIBFRN O=[N+]([O-])c1ccc(Sc2cc3ccccc3[nH]2)cc1 ZINC000039081784 174163138 /nfs/dbraw/zinc/16/31/38/174163138.db2.gz RZAUXOPMLQFHNK-UHFFFAOYSA-N 0 0 270.313 4.227 1 5 CIBFRN Cc1ccc2c(c1)nc(C)cc2-c1ccc([N+](=O)[O-])o1 ZINC000045168194 175319288 /nfs/dbraw/zinc/31/92/88/175319288.db2.gz CJGVIGMPZXYWQU-UHFFFAOYSA-N 0 0 268.272 4.020 1 5 CIBFRN COc1cc([N+](=O)[O-])cc2c1c(C)c(-c1ccccc1)n2C ZINC000072113791 176318220 /nfs/dbraw/zinc/31/82/20/176318220.db2.gz WXXBYKFZFQOZQQ-UHFFFAOYSA-N 0 0 296.326 4.071 1 5 CIBFRN COc1ccc2cc(C)c3cc(OC)c(OC)cc3c2c1 ZINC000029128412 171587098 /nfs/dbraw/zinc/58/70/98/171587098.db2.gz MNCMDIYNUMCFNB-UHFFFAOYSA-N 0 0 282.339 4.327 1 5 CIBFRN O=[N+]([O-])c1ccccc1-c1cc2ccccc2s1 ZINC000045388939 175373983 /nfs/dbraw/zinc/37/39/83/175373983.db2.gz MOCCSJNEVJIOGJ-UHFFFAOYSA-N 0 0 255.298 4.477 1 5 CIBFRN Cc1coc2c1c(=O)sc1c2ccc2ccccc21 ZINC000045394326 175376468 /nfs/dbraw/zinc/37/64/68/175376468.db2.gz KECFABIEIBHRQI-UHFFFAOYSA-N 0 0 266.321 4.469 1 5 CIBFRN CC[C@]12C=Cn3c4ccccc4c4c3[C@H]1[N@@+]([O-])(CCC2)CC4 ZINC000253635655 717166359 /nfs/dbraw/zinc/16/63/59/717166359.db2.gz ZEQJZDNETKHVAA-SVFBPWRDSA-N 0 0 294.398 4.228 1 5 CIBFRN O=[N+]([O-])c1ccccc1Nc1cc(F)cc(Cl)c1 ZINC000095596562 185015006 /nfs/dbraw/zinc/01/50/06/185015006.db2.gz HKOBUQQYGSZYQA-UHFFFAOYSA-N 0 0 266.659 4.131 1 5 CIBFRN COc1cc2ccc3cc(O)c(C)cc3c2c(OC)c1OC ZINC000098082157 185684822 /nfs/dbraw/zinc/68/48/22/185684822.db2.gz LZLXJTVWFYBBNC-UHFFFAOYSA-N 0 0 298.338 4.033 1 5 CIBFRN O=c1cc(NC2CCCC2)oc2c3ccccc3ccc12 ZINC000013676950 170576485 /nfs/dbraw/zinc/57/64/85/170576485.db2.gz GHXJQXZXKXMXQQ-UHFFFAOYSA-N 0 0 279.339 4.301 1 5 CIBFRN Cc1ccc2sc(-c3cccc([N+](=O)[O-])c3)cc(=O)c2c1 ZINC000013801443 170595337 /nfs/dbraw/zinc/59/53/37/170595337.db2.gz HDWOTIHJPNEUOP-UHFFFAOYSA-N 0 0 297.335 4.145 1 5 CIBFRN O=[N+]([O-])c1ccc(Cl)c(-n2ccc3ccccc32)c1 ZINC000040762299 174397060 /nfs/dbraw/zinc/39/70/60/174397060.db2.gz NSTGOSWOIZHGEV-UHFFFAOYSA-N 0 0 272.691 4.192 1 5 CIBFRN Cc1ccc2c(c1)c1ccc3ccccc3c1oc2=O ZINC000045336075 175360778 /nfs/dbraw/zinc/36/07/78/175360778.db2.gz KTZMZHKFHWMARF-UHFFFAOYSA-N 0 0 260.292 4.408 1 5 CIBFRN