smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC(C)(C)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000004878703 188081992 /nfs/dbraw/zinc/08/19/92/188081992.db2.gz NKUYBNCXFLAOEC-UHFFFAOYSA-N -1 1 242.274 3.090 10 30 BGEEMM CC(=N\[O-])/N=N\c1nc2ccccc2s1 ZINC000005412428 384114763 /nfs/dbraw/zinc/11/47/63/384114763.db2.gz DGDGKVHGYVTVRT-CNZPJCCLSA-N -1 1 220.257 3.188 10 30 BGEEMM N#CC=C([O-])c1cc2c(s1)CCCCC2 ZINC000019835272 181034144 /nfs/dbraw/zinc/03/41/44/181034144.db2.gz IWPHPBZCTFSAGA-UHFFFAOYSA-N -1 1 219.309 3.113 10 30 BGEEMM CCC(C#N)=C([O-])c1cc2cc(C)ccc2o1 ZINC000042893760 171218053 /nfs/dbraw/zinc/21/80/53/171218053.db2.gz JAOOKWGDULRDLE-SNVBAGLBSA-N -1 1 227.263 3.474 10 30 BGEEMM N#Cc1ccc(-c2ccc([O-])c(F)c2)cc1 ZINC000044857463 181095272 /nfs/dbraw/zinc/09/52/72/181095272.db2.gz QHNXPYROGGWQDV-UHFFFAOYSA-N -1 1 213.211 3.070 10 30 BGEEMM C=CCc1ccc2nc(C)sc2c1[O-] ZINC000045236731 352664802 /nfs/dbraw/zinc/66/48/02/352664802.db2.gz JBTFTIFCYDVASK-UHFFFAOYSA-N -1 1 205.282 3.039 10 30 BGEEMM N#Cc1ccc(-c2ccccc2F)cc1[O-] ZINC000047206869 181095942 /nfs/dbraw/zinc/09/59/42/181095942.db2.gz ZCNTWSHORKKNFW-UHFFFAOYSA-N -1 1 213.211 3.070 10 30 BGEEMM N#Cc1ccc(-c2cccc(F)c2)cc1[O-] ZINC000047206871 181094806 /nfs/dbraw/zinc/09/48/06/181094806.db2.gz BDEOTVHVAYECDT-UHFFFAOYSA-N -1 1 213.211 3.070 10 30 BGEEMM N#Cc1ccc(-c2ccc(F)cc2)cc1[O-] ZINC000047206873 181095551 /nfs/dbraw/zinc/09/55/51/181095551.db2.gz IMNCXAVMSZEZGM-UHFFFAOYSA-N -1 1 213.211 3.070 10 30 BGEEMM N#Cc1cc(-c2ccccc2F)ccc1[O-] ZINC000047206875 181082081 /nfs/dbraw/zinc/08/20/81/181082081.db2.gz JJCNQKOAIKHCLC-UHFFFAOYSA-N -1 1 213.211 3.070 10 30 BGEEMM N#Cc1cc(-c2cccc(F)c2)ccc1[O-] ZINC000047206877 181080264 /nfs/dbraw/zinc/08/02/64/181080264.db2.gz RKGDTJKPYMQXLE-UHFFFAOYSA-N -1 1 213.211 3.070 10 30 BGEEMM C=CCc1c([O-])cc(Cl)cc1Cl ZINC000052064433 353180479 /nfs/dbraw/zinc/18/04/79/353180479.db2.gz WXHWRKJINNUNAK-UHFFFAOYSA-N -1 1 203.068 3.428 10 30 BGEEMM C=CCc1cc(Br)cc(F)c1[O-] ZINC000052064439 350901953 /nfs/dbraw/zinc/90/19/53/350901953.db2.gz WIUKSZXWYZJKOJ-UHFFFAOYSA-N -1 1 231.064 3.022 10 30 BGEEMM C=CCc1cc(F)cc(Br)c1[O-] ZINC000052064464 350901886 /nfs/dbraw/zinc/90/18/86/350901886.db2.gz ZXXFMVGELFVAQF-UHFFFAOYSA-N -1 1 231.064 3.022 10 30 BGEEMM N#CC(=C([O-])c1cccs1)c1cccs1 ZINC000052902468 353132014 /nfs/dbraw/zinc/13/20/14/353132014.db2.gz JNGIEHOMQYUTOS-MRVPVSSYSA-N -1 1 233.317 3.300 10 30 BGEEMM N#CC(=C([O-])c1cccs1)c1cccs1 ZINC000052902469 353131821 /nfs/dbraw/zinc/13/18/21/353131821.db2.gz JNGIEHOMQYUTOS-QMMMGPOBSA-N -1 1 233.317 3.300 10 30 BGEEMM C=C(C)Cc1cccc(Br)c1[O-] ZINC000059398156 372177626 /nfs/dbraw/zinc/17/76/26/372177626.db2.gz NWCFGZMCXXIIPN-UHFFFAOYSA-N -1 1 227.101 3.273 10 30 BGEEMM CC[C@H](C)COc1cc(F)ccc1/C(C)=N/[O-] ZINC000062748520 171291422 /nfs/dbraw/zinc/29/14/22/171291422.db2.gz NZVKAKJNUIODTL-JLBUCRLOSA-N -1 1 239.290 3.449 10 30 BGEEMM C/C(=N/[O-])c1ccc(F)cc1OC1CCCC1 ZINC000062748653 188303304 /nfs/dbraw/zinc/30/33/04/188303304.db2.gz VJENOCOUEJAVKB-DHDCSXOGSA-N -1 1 237.274 3.345 10 30 BGEEMM CCC[C@@H](C)COc1ccc2c(c1)OC/C2=N\[O-] ZINC000062805603 169361226 /nfs/dbraw/zinc/36/12/26/169361226.db2.gz QGRRYCALDIROPR-NIZNLAEJSA-N -1 1 249.310 3.072 10 30 BGEEMM N#Cc1cccc(-c2cc([O-])cc(F)c2)c1 ZINC000065340709 188129081 /nfs/dbraw/zinc/12/90/81/188129081.db2.gz NOJQGDSZDYVGCA-UHFFFAOYSA-N -1 1 213.211 3.070 10 30 BGEEMM N#Cc1ccc(-c2ccc(F)c([O-])c2)cc1 ZINC000065340710 181094863 /nfs/dbraw/zinc/09/48/63/181094863.db2.gz BFIXXCGDMQRBLE-UHFFFAOYSA-N -1 1 213.211 3.070 10 30 BGEEMM N#Cc1ccc(F)c(-c2ccc([O-])c(F)c2)c1 ZINC000065340850 181113352 /nfs/dbraw/zinc/11/33/52/181113352.db2.gz CZFRWJFHSOPRJL-UHFFFAOYSA-N -1 1 231.201 3.209 10 30 BGEEMM N#Cc1ccc(F)c(-c2cc([O-])cc(F)c2)c1 ZINC000065340853 269963994 /nfs/dbraw/zinc/96/39/94/269963994.db2.gz YBXXLBNZIYYLNH-UHFFFAOYSA-N -1 1 231.201 3.209 10 30 BGEEMM N#Cc1cccc(-c2ccc([O-])c(F)c2)c1F ZINC000065340854 269970338 /nfs/dbraw/zinc/97/03/38/269970338.db2.gz PDPGEWPAHDSOCP-UHFFFAOYSA-N -1 1 231.201 3.209 10 30 BGEEMM Cc1ccccc1-c1ccc(C#N)c([O-])c1 ZINC000065341276 179235492 /nfs/dbraw/zinc/23/54/92/179235492.db2.gz NLRYZMSMFGUYPQ-UHFFFAOYSA-N -1 1 209.248 3.239 10 30 BGEEMM Cc1ccc(-c2ccc(C#N)c([O-])c2)cc1 ZINC000065341282 178323172 /nfs/dbraw/zinc/32/31/72/178323172.db2.gz UJFLWHGLTWIEAL-UHFFFAOYSA-N -1 1 209.248 3.239 10 30 BGEEMM Cc1ccc(-c2ccc([O-])c(C#N)c2)c(F)c1 ZINC000065341349 178325961 /nfs/dbraw/zinc/32/59/61/178325961.db2.gz ZWFMYOHICIRVCJ-UHFFFAOYSA-N -1 1 227.238 3.378 10 30 BGEEMM Cc1ccc(-c2ccc(C#N)c([O-])c2)c(F)c1 ZINC000065341350 178322812 /nfs/dbraw/zinc/32/28/12/178322812.db2.gz AWBQAKYQUIWMPG-UHFFFAOYSA-N -1 1 227.238 3.378 10 30 BGEEMM Cc1ccc(-c2ccc([O-])c(C#N)c2)cc1F ZINC000065341358 178325511 /nfs/dbraw/zinc/32/55/11/178325511.db2.gz ODFMSMVYFHICKW-UHFFFAOYSA-N -1 1 227.238 3.378 10 30 BGEEMM Cc1ccc(-c2ccc(C#N)c([O-])c2)cc1F ZINC000065341359 178323347 /nfs/dbraw/zinc/32/33/47/178323347.db2.gz GESZXIMIDDKMDE-UHFFFAOYSA-N -1 1 227.238 3.378 10 30 BGEEMM N#Cc1cc(-c2ccc(F)cc2F)ccc1[O-] ZINC000065341394 181080602 /nfs/dbraw/zinc/08/06/02/181080602.db2.gz WLNGCGUDGWKZLE-UHFFFAOYSA-N -1 1 231.201 3.209 10 30 BGEEMM N#Cc1ccc(-c2ccc(F)cc2F)cc1[O-] ZINC000065341395 181095420 /nfs/dbraw/zinc/09/54/20/181095420.db2.gz NOLKPZFYEZONED-UHFFFAOYSA-N -1 1 231.201 3.209 10 30 BGEEMM N#Cc1cc(-c2ccc(F)c(F)c2)ccc1[O-] ZINC000065341397 181080787 /nfs/dbraw/zinc/08/07/87/181080787.db2.gz ACIAAIGOKJUCHK-UHFFFAOYSA-N -1 1 231.201 3.209 10 30 BGEEMM N#Cc1ccc(-c2ccc(F)c(F)c2)cc1[O-] ZINC000065341398 181095373 /nfs/dbraw/zinc/09/53/73/181095373.db2.gz XYGVCMSVNFQJAG-UHFFFAOYSA-N -1 1 231.201 3.209 10 30 BGEEMM N#Cc1cc(-c2cc(F)cc(F)c2)ccc1[O-] ZINC000065341400 181080484 /nfs/dbraw/zinc/08/04/84/181080484.db2.gz NJXQZPSRGSBMCZ-UHFFFAOYSA-N -1 1 231.201 3.209 10 30 BGEEMM N#Cc1ccc(-c2cc(F)cc(F)c2)cc1[O-] ZINC000065341401 181095084 /nfs/dbraw/zinc/09/50/84/181095084.db2.gz QREVFXZZEWEPAH-UHFFFAOYSA-N -1 1 231.201 3.209 10 30 BGEEMM N#Cc1cc(-c2cccc(F)c2F)ccc1[O-] ZINC000065341403 181081095 /nfs/dbraw/zinc/08/10/95/181081095.db2.gz QORPANKWXGKDGP-UHFFFAOYSA-N -1 1 231.201 3.209 10 30 BGEEMM N#Cc1ccc(-c2cccc(F)c2F)cc1[O-] ZINC000065341404 181095362 /nfs/dbraw/zinc/09/53/62/181095362.db2.gz ASZBQHJPCUOFLK-UHFFFAOYSA-N -1 1 231.201 3.209 10 30 BGEEMM N#Cc1cc(-c2c(F)cccc2F)ccc1[O-] ZINC000065341406 181080354 /nfs/dbraw/zinc/08/03/54/181080354.db2.gz CSHSFMCOKKEFIR-UHFFFAOYSA-N -1 1 231.201 3.209 10 30 BGEEMM N#Cc1ccc(-c2c(F)cccc2F)cc1[O-] ZINC000065341407 181094292 /nfs/dbraw/zinc/09/42/92/181094292.db2.gz ILBDLERHLXBTAX-UHFFFAOYSA-N -1 1 231.201 3.209 10 30 BGEEMM N#Cc1cc(-c2cc(F)ccc2F)ccc1[O-] ZINC000065341409 181080345 /nfs/dbraw/zinc/08/03/45/181080345.db2.gz DIXNQSSUIHNFPJ-UHFFFAOYSA-N -1 1 231.201 3.209 10 30 BGEEMM N#Cc1ccc(-c2cc(F)ccc2F)cc1[O-] ZINC000065341410 181094883 /nfs/dbraw/zinc/09/48/83/181094883.db2.gz SBFCVBHZBQWIBC-UHFFFAOYSA-N -1 1 231.201 3.209 10 30 BGEEMM COc1ccc(C)cc1-c1ccc([O-])c(C#N)c1 ZINC000065341436 175072628 /nfs/dbraw/zinc/07/26/28/175072628.db2.gz PCPJZPOXXANIKA-UHFFFAOYSA-N -1 1 239.274 3.248 10 30 BGEEMM COc1ccc(C)cc1-c1ccc(C#N)c([O-])c1 ZINC000065341437 175071475 /nfs/dbraw/zinc/07/14/75/175071475.db2.gz OPRSPBUEGZNLPA-UHFFFAOYSA-N -1 1 239.274 3.248 10 30 BGEEMM COc1ccc(-c2ccc(C#N)c([O-])c2)c(C)c1 ZINC000065341440 175032254 /nfs/dbraw/zinc/03/22/54/175032254.db2.gz NFGGDKZEHGKPGV-UHFFFAOYSA-N -1 1 239.274 3.248 10 30 BGEEMM COc1ccc(-c2ccc(C#N)c([O-])c2)cc1C ZINC000065341443 175032762 /nfs/dbraw/zinc/03/27/62/175032762.db2.gz XACFIWLZKPDUJH-UHFFFAOYSA-N -1 1 239.274 3.248 10 30 BGEEMM CCOc1cccc(-c2ccc(C#N)c([O-])c2)c1 ZINC000065341446 170571966 /nfs/dbraw/zinc/57/19/66/170571966.db2.gz SIUBGFROMDLUPQ-UHFFFAOYSA-N -1 1 239.274 3.330 10 30 BGEEMM COc1cccc(-c2ccc([O-])c(C#N)c2)c1F ZINC000065341460 175234056 /nfs/dbraw/zinc/23/40/56/175234056.db2.gz ZPEUJSISQAXKNZ-UHFFFAOYSA-N -1 1 243.237 3.079 10 30 BGEEMM COc1cccc(-c2ccc(C#N)c([O-])c2)c1F ZINC000065341461 175233836 /nfs/dbraw/zinc/23/38/36/175233836.db2.gz KBQPUFDGDAZYNZ-UHFFFAOYSA-N -1 1 243.237 3.079 10 30 BGEEMM COc1ccc(-c2ccc([O-])c(C#N)c2)c(F)c1 ZINC000065341463 175034097 /nfs/dbraw/zinc/03/40/97/175034097.db2.gz ZWXPBQUPKSIUEP-UHFFFAOYSA-N -1 1 243.237 3.079 10 30 BGEEMM COc1ccc(-c2ccc(C#N)c([O-])c2)c(F)c1 ZINC000065341464 175032607 /nfs/dbraw/zinc/03/26/07/175032607.db2.gz UILJJOOBILWAIO-UHFFFAOYSA-N -1 1 243.237 3.079 10 30 BGEEMM COc1ccc(F)c(-c2ccc([O-])c(C#N)c2)c1 ZINC000065341466 175124746 /nfs/dbraw/zinc/12/47/46/175124746.db2.gz PPDCDVPAFJSTBI-UHFFFAOYSA-N -1 1 243.237 3.079 10 30 BGEEMM COc1ccc(F)c(-c2ccc(C#N)c([O-])c2)c1 ZINC000065341467 175124760 /nfs/dbraw/zinc/12/47/60/175124760.db2.gz IUAZNHKAOYRGMM-UHFFFAOYSA-N -1 1 243.237 3.079 10 30 BGEEMM COc1ccc(-c2ccc([O-])c(C#N)c2)cc1F ZINC000065341469 175034057 /nfs/dbraw/zinc/03/40/57/175034057.db2.gz ISSKZCKNRSBJHQ-UHFFFAOYSA-N -1 1 243.237 3.079 10 30 BGEEMM COc1ccc(-c2ccc(C#N)c([O-])c2)cc1F ZINC000065341470 175032678 /nfs/dbraw/zinc/03/26/78/175032678.db2.gz LOYRZJICWRVOLY-UHFFFAOYSA-N -1 1 243.237 3.079 10 30 BGEEMM COc1ccc(F)cc1-c1ccc([O-])c(C#N)c1 ZINC000065341475 175127740 /nfs/dbraw/zinc/12/77/40/175127740.db2.gz BRVJSDKPRJXZLS-UHFFFAOYSA-N -1 1 243.237 3.079 10 30 BGEEMM COc1ccc(F)cc1-c1ccc(C#N)c([O-])c1 ZINC000065341476 175127461 /nfs/dbraw/zinc/12/74/61/175127461.db2.gz CJDFOVWAZOMERZ-UHFFFAOYSA-N -1 1 243.237 3.079 10 30 BGEEMM N#Cc1cc(-c2cc(O)ccc2Cl)ccc1[O-] ZINC000065341502 181080724 /nfs/dbraw/zinc/08/07/24/181080724.db2.gz DGPUCTNNQDVJDW-UHFFFAOYSA-N -1 1 245.665 3.290 10 30 BGEEMM N#Cc1ccc(-c2cc(O)ccc2Cl)cc1[O-] ZINC000065341503 181095073 /nfs/dbraw/zinc/09/50/73/181095073.db2.gz UQAKANIKUIFPCH-UHFFFAOYSA-N -1 1 245.665 3.290 10 30 BGEEMM N#Cc1cc(-c2c(F)cc(F)cc2F)ccc1[O-] ZINC000065341511 181080568 /nfs/dbraw/zinc/08/05/68/181080568.db2.gz UMVGWDVRADZKLF-UHFFFAOYSA-N -1 1 249.191 3.348 10 30 BGEEMM N#Cc1ccc(-c2c(F)cc(F)cc2F)cc1[O-] ZINC000065341512 181093859 /nfs/dbraw/zinc/09/38/59/181093859.db2.gz CKOPMIBDRHXSOQ-UHFFFAOYSA-N -1 1 249.191 3.348 10 30 BGEEMM [O-]/N=C\c1ccc(F)c(Oc2ccccc2)c1 ZINC000072265884 384887675 /nfs/dbraw/zinc/88/76/75/384887675.db2.gz DBGJLFKUOLXQGH-DHDCSXOGSA-N -1 1 231.226 3.426 10 30 BGEEMM CC(C)c1cc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000083202564 167557066 /nfs/dbraw/zinc/55/70/66/167557066.db2.gz JAECQEIXZXOOKJ-UHFFFAOYSA-N -1 1 238.290 3.037 10 30 BGEEMM N#Cc1ccc([O-])cc1CC1CCCCC1 ZINC000095723924 187288388 /nfs/dbraw/zinc/28/83/88/187288388.db2.gz ARMWKFPYADTGQD-UHFFFAOYSA-N -1 1 215.296 3.387 10 30 BGEEMM [O-]/N=C/c1cccc(OCc2ccccc2F)c1 ZINC000103869059 398322549 /nfs/dbraw/zinc/32/25/49/398322549.db2.gz YMWMRHQSRDWSMG-CXUHLZMHSA-N -1 1 245.253 3.213 10 30 BGEEMM CCCCCCCCOCCC[P@H](=O)[O-] ZINC000113123065 368883564 /nfs/dbraw/zinc/88/35/64/368883564.db2.gz LZFXUTLNGWBEHS-UHFFFAOYSA-N -1 1 236.292 3.221 10 30 BGEEMM CCC(C)(C)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000140950175 345825853 /nfs/dbraw/zinc/82/58/53/345825853.db2.gz HOHPLCDFAUEQNW-UHFFFAOYSA-N -1 1 244.290 3.314 10 30 BGEEMM [O-]/N=C(\Cc1ccccc1)c1ccc(F)cc1 ZINC000144522035 345922190 /nfs/dbraw/zinc/92/21/90/345922190.db2.gz ZZSZRUHEYVOHJZ-JQIJEIRASA-N -1 1 229.254 3.247 10 30 BGEEMM Cc1ccc2c(c1)C(=O)C(c1ccncc1)=C2[O-] ZINC000148722227 346041598 /nfs/dbraw/zinc/04/15/98/346041598.db2.gz HLLITEIKZUWENJ-UHFFFAOYSA-N -1 1 237.258 3.013 10 30 BGEEMM O=C(C=C[O-])c1c(Cl)cccc1Cl ZINC000166457035 344901526 /nfs/dbraw/zinc/90/15/26/344901526.db2.gz JNEHVPVTKUHLDO-SNAWJCMRSA-N -1 1 217.051 3.248 10 30 BGEEMM C=CC[N-]C(=S)SCCc1ccccc1 ZINC000205854431 343657176 /nfs/dbraw/zinc/65/71/76/343657176.db2.gz AIBBSDPYLCVNSO-UHFFFAOYSA-N -1 1 237.393 3.023 10 30 BGEEMM CC(/N=N/c1nc2ccccc2s1)=N\[O-] ZINC000215968217 188008446 /nfs/dbraw/zinc/00/84/46/188008446.db2.gz DGDGKVHGYVTVRT-KWKHWOPJSA-N -1 1 220.257 3.188 10 30 BGEEMM CC(/N=N\c1nc2ccccc2s1)=N/[O-] ZINC000215968253 188178268 /nfs/dbraw/zinc/17/82/68/188178268.db2.gz DGDGKVHGYVTVRT-OJRGXSJSSA-N -1 1 220.257 3.188 10 30 BGEEMM CC(/N=N/c1nc2ccccc2s1)=N/[O-] ZINC000215968300 188178101 /nfs/dbraw/zinc/17/81/01/188178101.db2.gz DGDGKVHGYVTVRT-IJWOTMLSSA-N -1 1 220.257 3.188 10 30 BGEEMM CC(=C[O-])C(=O)c1cccc(Br)c1 ZINC000235761846 345851827 /nfs/dbraw/zinc/85/18/27/345851827.db2.gz MJPSSJFKZRHKFZ-SREVYHEPSA-N -1 1 241.084 3.094 10 30 BGEEMM CC(C=O)=C([O-])c1cccc(Br)c1 ZINC000235761846 345851826 /nfs/dbraw/zinc/85/18/26/345851826.db2.gz MJPSSJFKZRHKFZ-SREVYHEPSA-N -1 1 241.084 3.094 10 30 BGEEMM N#CC=C([O-])c1cc(Cl)sc1Cl ZINC000236034829 346185371 /nfs/dbraw/zinc/18/53/71/346185371.db2.gz RFXDTPFTTUVDPI-UHFFFAOYSA-N -1 1 220.080 3.151 10 30 BGEEMM O=C(C=C[O-])c1cccc(Cl)c1Cl ZINC000236386338 346233779 /nfs/dbraw/zinc/23/37/79/346233779.db2.gz BIGYECGCOFEJLD-SNAWJCMRSA-N -1 1 217.051 3.248 10 30 BGEEMM C=CCc1cc(C(=O)CCC)ccc1[O-] ZINC000238246203 343252996 /nfs/dbraw/zinc/25/29/96/343252996.db2.gz PMVYAHVWWXGOIJ-UHFFFAOYSA-N -1 1 204.269 3.104 10 30 BGEEMM C=C(Cl)Cc1cccc(Cl)c1[O-] ZINC000238720266 411318568 /nfs/dbraw/zinc/31/85/68/411318568.db2.gz SXQBSLNRHAGJBC-UHFFFAOYSA-N -1 1 203.068 3.341 10 30 BGEEMM [O-]N=Cc1ccc(F)c(Oc2ccccc2)c1 ZINC000242463444 527643276 /nfs/dbraw/zinc/64/32/76/527643276.db2.gz DBGJLFKUOLXQGH-UHFFFAOYSA-N -1 1 231.226 3.426 10 30 BGEEMM CCCOc1ccc2ccccc2c1C=N[O-] ZINC000250034774 643774592 /nfs/dbraw/zinc/77/45/92/643774592.db2.gz PUFNZJGBLWUPAE-UHFFFAOYSA-N -1 1 229.279 3.437 10 30 BGEEMM [O-]N=Cc1cccc(OCc2ccc(F)cc2)c1 ZINC000250048429 643645375 /nfs/dbraw/zinc/64/53/75/643645375.db2.gz FYJSZLMYWFXQKQ-UHFFFAOYSA-N -1 1 245.253 3.213 10 30 BGEEMM [O-]N=Cc1ccccc1OCc1ccc(F)cc1 ZINC000250190217 643668284 /nfs/dbraw/zinc/66/82/84/643668284.db2.gz IUBMYWIOUDJIKO-UHFFFAOYSA-N -1 1 245.253 3.213 10 30 BGEEMM [O-]N=Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000252370074 345516634 /nfs/dbraw/zinc/51/66/34/345516634.db2.gz NJFUMSDVJZXMKK-UHFFFAOYSA-N -1 1 221.643 3.408 10 30 BGEEMM CC(=N[O-])c1cc(F)c(Cl)cc1Cl ZINC000252370083 363230597 /nfs/dbraw/zinc/23/05/97/363230597.db2.gz OMAZGDUJSVMPFV-UHFFFAOYSA-N -1 1 222.046 3.331 10 30 BGEEMM [O-]N=Cc1ccc(-c2nc3ccccc3s2)o1 ZINC000252370092 711945474 /nfs/dbraw/zinc/94/54/74/711945474.db2.gz PDWPGABNLBUDMD-UHFFFAOYSA-N -1 1 244.275 3.364 10 30 BGEEMM CCC(=N[O-])c1ccc(Br)cc1 ZINC000252370101 363230446 /nfs/dbraw/zinc/23/04/46/363230446.db2.gz PZVIKFISRYRNFR-UHFFFAOYSA-N -1 1 228.089 3.037 10 30 BGEEMM [O-]/N=C/c1cccc(OCc2cccc(F)c2)c1 ZINC000253578871 527590065 /nfs/dbraw/zinc/59/00/65/527590065.db2.gz YWNCNZMCHUZBCG-CXUHLZMHSA-N -1 1 245.253 3.213 10 30 BGEEMM CC(N=Nc1nc2ccccc2s1)=N[O-] ZINC000255968993 343761400 /nfs/dbraw/zinc/76/14/00/343761400.db2.gz DGDGKVHGYVTVRT-UHFFFAOYSA-N -1 1 220.257 3.188 10 30 BGEEMM O=[N+]([O-])c1ccccc1C=Nc1ccccc1[O-] ZINC000257353393 345774247 /nfs/dbraw/zinc/77/42/47/345774247.db2.gz QWSNNIQHVZGAJP-UHFFFAOYSA-N -1 1 242.234 3.051 10 30 BGEEMM C=C(c1ccc(F)cc1[O-])C(F)(F)F ZINC000306371117 359706284 /nfs/dbraw/zinc/70/62/84/359706284.db2.gz CFMARGZUJZNPGM-UHFFFAOYSA-N -1 1 206.138 3.107 10 30 BGEEMM C/C(=N\[O-])c1ccc(Cl)cc1Br ZINC000307020956 351428962 /nfs/dbraw/zinc/42/89/62/351428962.db2.gz BSFQTRZMBZIWOZ-VZUCSPMQSA-N -1 1 248.507 3.301 10 30 BGEEMM CC/C(=N/[O-])c1cccc(C(F)(F)F)c1 ZINC000308738457 346906885 /nfs/dbraw/zinc/90/68/85/346906885.db2.gz QRABFGHDTMOVCV-ZROIWOOFSA-N -1 1 217.190 3.294 10 30 BGEEMM C=CCSCc1cc(C(C)=O)ccc1[O-] ZINC000308784410 342871506 /nfs/dbraw/zinc/87/15/06/342871506.db2.gz FEGZXEYPMDJENI-UHFFFAOYSA-N -1 1 222.309 3.014 10 30 BGEEMM COc1c(/C=N/[O-])cc(Cl)c(C)c1Cl ZINC000575422236 387033640 /nfs/dbraw/zinc/03/36/40/387033640.db2.gz IIBYICUWNGMHBS-UUILKARUSA-N -1 1 234.082 3.119 10 30 BGEEMM CC/C(=N\[O-])c1cccc(C(F)(F)F)c1 ZINC000575448319 386706898 /nfs/dbraw/zinc/70/68/98/386706898.db2.gz QRABFGHDTMOVCV-NTEUORMPSA-N -1 1 217.190 3.294 10 30 BGEEMM C=C(Cl)Cc1cc(F)cc(Cl)c1[O-] ZINC000575456169 388785881 /nfs/dbraw/zinc/78/58/81/388785881.db2.gz HOXGZQVYGDHZFO-UHFFFAOYSA-N -1 1 221.058 3.480 10 30 BGEEMM C=C(C)Cc1cc(F)cc(Cl)c1[O-] ZINC000575462843 387042542 /nfs/dbraw/zinc/04/25/42/387042542.db2.gz WSRQOKSAEIBGDB-UHFFFAOYSA-N -1 1 200.640 3.303 10 30 BGEEMM C=C(Cl)Cc1cccc(Br)c1[O-] ZINC000575564260 387703919 /nfs/dbraw/zinc/70/39/19/387703919.db2.gz LMLHMSDWYXBDRV-UHFFFAOYSA-N -1 1 247.519 3.450 10 30 BGEEMM C=C(C)Cc1cc(F)cc(Br)c1[O-] ZINC000575569261 387735954 /nfs/dbraw/zinc/73/59/54/387735954.db2.gz JUXCCBCOWZQTDJ-UHFFFAOYSA-N -1 1 245.091 3.412 10 30 BGEEMM C=C(C)Cc1cc(Br)cc(F)c1[O-] ZINC000575569272 387736609 /nfs/dbraw/zinc/73/66/09/387736609.db2.gz KNWSUMVAEBNYAJ-UHFFFAOYSA-N -1 1 245.091 3.412 10 30 BGEEMM C=C(C)Cc1cc(Cl)cc(F)c1[O-] ZINC000575570141 387736491 /nfs/dbraw/zinc/73/64/91/387736491.db2.gz 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237.127 3.220 10 30 BGEEMM N#Cc1cc(C(F)(F)F)c(C(F)F)cc1[O-] ZINC000575670205 387331077 /nfs/dbraw/zinc/33/10/77/387331077.db2.gz XHGPDTBPPFTZMN-UHFFFAOYSA-N -1 1 237.127 3.220 10 30 BGEEMM [O-]/N=C(/Cc1ccccc1)c1cc(Cl)ccn1 ZINC000584603820 358262444 /nfs/dbraw/zinc/26/24/44/358262444.db2.gz WJFUVQCJFOMNPM-SSZFMOIBSA-N -1 1 246.697 3.156 10 30 BGEEMM [O-]/N=C(/c1ccccc1)[C@H]1Cc2ccccc21 ZINC000584606278 358265331 /nfs/dbraw/zinc/26/53/31/358265331.db2.gz MRZASZWDMCMSEH-DQHOPXMZSA-N -1 1 223.275 3.205 10 30 BGEEMM [O-]/N=C(/c1ccccc1)[C@@H]1Cc2ccccc21 ZINC000584606280 358265358 /nfs/dbraw/zinc/26/53/58/358265358.db2.gz MRZASZWDMCMSEH-PQDJCJPTSA-N -1 1 223.275 3.205 10 30 BGEEMM C=CCc1c([O-])cc(F)cc1C(F)(F)F ZINC000584623983 358291839 /nfs/dbraw/zinc/29/18/39/358291839.db2.gz JMSLTYSETAXJBB-UHFFFAOYSA-N -1 1 220.165 3.279 10 30 BGEEMM C/C(=N\[O-])c1cccc(C(F)(F)F)c1C ZINC000584635058 387506596 /nfs/dbraw/zinc/50/65/96/387506596.db2.gz KUMPPKYTKVRGBP-VGOFMYFVSA-N -1 1 217.190 3.212 10 30 BGEEMM [O-]c1cc(Cl)ccc1/N=C/c1ccccn1 ZINC000584643264 358328547 /nfs/dbraw/zinc/32/85/47/358328547.db2.gz AFMVVXCFDXJKCY-OVCLIPMQSA-N -1 1 232.670 3.191 10 30 BGEEMM [O-]c1c(Cl)cc(Cl)cc1CS ZINC000757160197 582543732 /nfs/dbraw/zinc/54/37/32/582543732.db2.gz LVCUJDHBHMMBCQ-UHFFFAOYSA-N -1 1 209.097 3.129 10 30 BGEEMM