smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCN(CC(=O)[O-])C[C@H](C)CC(C)(C)C ZINC000709077574 955007479 /nfs/dbraw/zinc/00/74/79/955007479.db2.gz SWHULJVJTZHKCF-LLVKDONJSA-N -1 3 225.332 2.079 10 30 BEEEHM C#CC1CCN(Cc2cc(C)c(C(=O)[O-])o2)CC1 ZINC000692358482 976432814 /nfs/dbraw/zinc/43/28/14/976432814.db2.gz IXSZWKLCHJWXJX-UHFFFAOYSA-N -1 3 247.294 2.131 10 30 BEEEHM C#C[C@@H]1CCCN(Cc2csc(C(=O)[O-])c2)C1 ZINC000701805525 977040853 /nfs/dbraw/zinc/04/08/53/977040853.db2.gz VFSBWYHHIAXAIE-SNVBAGLBSA-N -1 3 249.335 2.292 10 30 BEEEHM Cc1ccc(/C(N)=N/[O-])c(OCc2ccco2)c1 ZINC000051580510 178351920 /nfs/dbraw/zinc/35/19/20/178351920.db2.gz FVTJOEUXBGZSCZ-UHFFFAOYSA-N -1 3 246.266 2.262 10 30 BEEEHM N#Cc1c(N)[n-]c(=S)nc1-c1ccccc1 ZINC000206811503 343713172 /nfs/dbraw/zinc/71/31/72/343713172.db2.gz PFYZBNISSFVAAM-UHFFFAOYSA-N -1 3 228.280 2.260 10 30 BEEEHM COc1c(Br)c([O-])ccc1CC#N ZINC000217114904 344515732 /nfs/dbraw/zinc/51/57/32/344515732.db2.gz IZFOEIXQFDQEBJ-UHFFFAOYSA-N -1 3 242.072 2.229 10 30 BEEEHM N#Cc1cncc(C#Cc2cccc([O-])c2)c1 ZINC000116291584 344728937 /nfs/dbraw/zinc/72/89/37/344728937.db2.gz JIQGQJHOUFBOOQ-UHFFFAOYSA-N -1 3 220.231 2.059 10 30 BEEEHM C[Si](C)(C)C#Cc1cnc2c([O-])cccn12 ZINC000203645993 346646099 /nfs/dbraw/zinc/64/60/99/346646099.db2.gz RLNPXNQTANTWRF-UHFFFAOYSA-N -1 3 230.343 2.269 10 30 BEEEHM [O-]/N=C/c1ccnc(/C=C/c2ccccc2)n1 ZINC000168141279 346726745 /nfs/dbraw/zinc/72/67/45/346726745.db2.gz ZDKWTTCUPXDBTI-HCRXKHKBSA-N -1 3 225.251 2.455 10 30 BEEEHM CC(C#N)=C([O-])c1coc(Br)c1 ZINC000306998402 351412818 /nfs/dbraw/zinc/41/28/18/351412818.db2.gz YEDGNDPLORWMMI-YFKPBYRVSA-N -1 3 228.045 2.384 10 30 BEEEHM CO/N=C/c1cc(Br)cc(C)c1[O-] ZINC000307586924 352661449 /nfs/dbraw/zinc/66/14/49/352661449.db2.gz RHUOUFFJPQEDRD-VZUCSPMQSA-N -1 3 244.088 2.443 10 30 BEEEHM C/C(=N\[O-])c1cccc(NC(=O)[C@H]2C[C@H]2C)c1 ZINC000019506151 188280535 /nfs/dbraw/zinc/28/05/35/188280535.db2.gz QKUDBRHQPITISC-SUEOTCPOSA-N -1 3 232.283 2.479 10 30 BEEEHM C/C(=N\[O-])c1cccc(NC(=O)[C@@H]2CCCO2)c1 ZINC000019481102 188280900 /nfs/dbraw/zinc/28/09/00/188280900.db2.gz XWRWDMMVAGURBM-DGGAMASNSA-N -1 3 248.282 2.002 10 30 BEEEHM N#CCc1nc(-c2ccc(Cl)cc2)n[n-]1 ZINC000053994822 188259397 /nfs/dbraw/zinc/25/93/97/188259397.db2.gz LGFPPWBYBNTQBJ-UHFFFAOYSA-N -1 3 218.647 2.191 10 30 BEEEHM N#CCc1n[n-]c(-c2ccc(Cl)cc2)n1 ZINC000053994822 188259399 /nfs/dbraw/zinc/25/93/99/188259399.db2.gz LGFPPWBYBNTQBJ-UHFFFAOYSA-N -1 3 218.647 2.191 10 30 BEEEHM N#CCc1nnc(-c2ccc(Cl)cc2)[n-]1 ZINC000053994822 188259400 /nfs/dbraw/zinc/25/94/00/188259400.db2.gz LGFPPWBYBNTQBJ-UHFFFAOYSA-N -1 3 218.647 2.191 10 30 BEEEHM C/C(=N/[O-])c1cccc(OC[C@@H]2CCOC2)c1 ZINC000049688850 188327486 /nfs/dbraw/zinc/32/74/86/188327486.db2.gz KQUZCBNKJVAUHD-UXEDPAHQSA-N -1 3 235.283 2.300 10 30 BEEEHM N#CCc1cc(Br)ccc1[O-] ZINC000083593186 181047882 /nfs/dbraw/zinc/04/78/82/181047882.db2.gz KMMLOSHWQUOMSP-UHFFFAOYSA-N -1 3 212.046 2.221 10 30 BEEEHM N#Cc1ccc(-c2ccc3c(c2)C(=O)C(=O)[N-]3)cc1 ZINC000016946305 181095278 /nfs/dbraw/zinc/09/52/78/181095278.db2.gz WSTKXOBIOIHHBR-UHFFFAOYSA-N -1 3 248.241 2.360 10 30 BEEEHM N#Cc1cc([O-])cc(-c2cccc(CO)c2)c1 ZINC000065341336 181091588 /nfs/dbraw/zinc/09/15/88/181091588.db2.gz SIRGUGPYYCWZRP-UHFFFAOYSA-N -1 3 225.247 2.423 10 30 BEEEHM N#Cc1cc([O-])cc(-c2ccc(CO)cc2)c1 ZINC000065341339 181091884 /nfs/dbraw/zinc/09/18/84/181091884.db2.gz XKMSIKKHWABSSD-UHFFFAOYSA-N -1 3 225.247 2.423 10 30 BEEEHM Cc1noc(/N=C/c2cc([O-])ccc2O)c1C ZINC000584621911 358290197 /nfs/dbraw/zinc/29/01/97/358290197.db2.gz VPLICHKTPVKHGU-AWNIVKPZSA-N -1 3 232.239 2.453 10 30 BEEEHM CC(=NNC(=N)[S-])c1ccc(Cl)s1 ZINC000013115231 361095602 /nfs/dbraw/zinc/09/56/02/361095602.db2.gz APCFEGJUKJTYCB-WMZJFQQLSA-N -1 3 233.749 2.370 10 30 BEEEHM C#Cc1cc(C(F)(F)F)nc(=S)[n-]1 ZINC000307365309 384031891 /nfs/dbraw/zinc/03/18/91/384031891.db2.gz JJISMCCLNSLDEW-UHFFFAOYSA-N -1 3 204.176 2.139 10 30 BEEEHM [O-]N=Cc1ccc(OCC(F)F)cc1 ZINC000254703032 384555864 /nfs/dbraw/zinc/55/58/64/384555864.db2.gz LXDPMBJVLKKZER-UHFFFAOYSA-N -1 3 201.172 2.139 10 30 BEEEHM N#CCc1cc(OC(F)F)cc([O-])c1F ZINC000575659407 387045751 /nfs/dbraw/zinc/04/57/51/387045751.db2.gz NRIIFKCWTRGJSV-UHFFFAOYSA-N -1 3 217.146 2.199 10 30 BEEEHM N#CCc1c(N)ccc(C(F)(F)F)c1[O-] ZINC000575718391 387424792 /nfs/dbraw/zinc/42/47/92/387424792.db2.gz GBTGUCZGRLHDAC-UHFFFAOYSA-N -1 3 216.162 2.059 10 30 BEEEHM N#CCc1c(F)cc([O-])cc1OC(F)(F)F ZINC000575705396 387408150 /nfs/dbraw/zinc/40/81/50/387408150.db2.gz XTBQPPMWSKCLPU-UHFFFAOYSA-N -1 3 235.136 2.496 10 30 BEEEHM Cc1ccc([O-])c(C(=O)N[C@@H]2CCC[C@H]2C#N)c1 ZINC000061888889 387848838 /nfs/dbraw/zinc/84/88/38/387848838.db2.gz KIJWIVRDFXRVQH-CMPLNLGQSA-N -1 3 244.294 2.123 10 30 BEEEHM CCc1cc([O-])cc(C#N)c1OC(F)F ZINC000575653558 387895685 /nfs/dbraw/zinc/89/56/85/387895685.db2.gz KDPYSPUJHYJFGS-UHFFFAOYSA-N -1 3 213.183 2.428 10 30 BEEEHM CCc1cc([O-])c(OC(F)F)cc1C#N ZINC000575653744 387896513 /nfs/dbraw/zinc/89/65/13/387896513.db2.gz MVPKAEWLXOYFGY-UHFFFAOYSA-N -1 3 213.183 2.428 10 30 BEEEHM CC(=N\[O-])/C(C)=N/OCc1ccccc1 ZINC000005725412 256776559 /nfs/dbraw/zinc/77/65/59/256776559.db2.gz VZYIIAMRZFWXIP-JOWSBRCASA-N -1 3 206.245 2.429 10 30 BEEEHM Cc1cc(C(=O)N[C@H]2CCC[C@H]2C#N)ccc1[O-] ZINC000227038019 134373538 /nfs/dbraw/zinc/37/35/38/134373538.db2.gz DVFQYIMLYKGQOS-RYUDHWBXSA-N -1 3 244.294 2.123 10 30 BEEEHM C=CCN(CC=C)Cc1ccc(CC(=O)[O-])cc1 ZINC000011803880 166335252 /nfs/dbraw/zinc/33/52/52/166335252.db2.gz MYLWXNRGWLMBCV-UHFFFAOYSA-N -1 3 245.322 2.488 10 30 BEEEHM CC(C)CNC1=CC(=O)c2ccccc2/C1=N\[O-] ZINC000096336723 167002950 /nfs/dbraw/zinc/00/29/50/167002950.db2.gz DRSIBNIUYZUMPD-JQIJEIRASA-N -1 3 244.294 2.191 10 30 BEEEHM CC[C@@H]1CCc2c(C#N)c(=O)[n-]c(C)c2C1 ZINC000027103051 171060153 /nfs/dbraw/zinc/06/01/53/171060153.db2.gz RMIIDEJYCXJXKA-SECBINFHSA-N -1 3 216.284 2.070 10 30 BEEEHM CN(C)/N=C/c1c([O-])ccc2ccccc21 ZINC000000354393 172352003 /nfs/dbraw/zinc/35/20/03/172352003.db2.gz OVCCZKXWKGCVJO-NTEUORMPSA-N -1 3 214.268 2.441 10 30 BEEEHM O=c1cc(N=Cc2ccccc2)[nH]c(=S)[n-]1 ZINC000584639573 490181838 /nfs/dbraw/zinc/18/18/38/490181838.db2.gz HTWHKEPIYNDLDE-KPKJPENVSA-N -1 3 231.280 2.222 10 30 BEEEHM N/C(=N\[O-])c1cc(C(F)(F)F)ccc1Cl ZINC000006224426 526806809 /nfs/dbraw/zinc/80/68/09/526806809.db2.gz DUUDOFQOEGOLQM-UHFFFAOYSA-N -1 3 238.596 2.453 10 30 BEEEHM C#CCN(Cc1cc(C(=O)[O-])cs1)CC1CC1 ZINC000711406406 977543620 /nfs/dbraw/zinc/54/36/20/977543620.db2.gz IEFYUBQDOSNXMS-UHFFFAOYSA-N -1 3 249.335 2.292 10 30 BEEEHM Cc1cc(OC/C(N)=N/[O-])cc(C)c1Cl ZINC000016971114 178207699 /nfs/dbraw/zinc/20/76/99/178207699.db2.gz ZGTKKKMRYGPBQM-UHFFFAOYSA-N -1 3 228.679 2.082 10 30 BEEEHM C/C(=N/[O-])c1cccc(O[C@@H]2CCOC2)c1 ZINC000070072216 187275211 /nfs/dbraw/zinc/27/52/11/187275211.db2.gz LMHGCRLBRAQPQT-FNWMBBJUSA-N -1 3 221.256 2.053 10 30 BEEEHM C=C(c1cc(=O)[n-]c(C)n1)C(F)(F)F ZINC000307422459 343935963 /nfs/dbraw/zinc/93/59/63/343935963.db2.gz MWWHCEGHTMBIPU-UHFFFAOYSA-N -1 3 204.151 2.066 10 30 BEEEHM C/C(=N/[O-])c1ccc(OCCn2cccn2)cc1 ZINC000049314710 187294088 /nfs/dbraw/zinc/29/40/88/187294088.db2.gz GEVAPMDRZHSAGS-PTNGSMBKSA-N -1 3 245.282 2.160 10 30 BEEEHM CC(C)(C)C(CSc1cccc[n+]1[O-])=N[O-] ZINC000257353321 345774520 /nfs/dbraw/zinc/77/45/20/345774520.db2.gz QMLXRBZDLPJECC-UHFFFAOYSA-N -1 3 240.328 2.288 10 30 BEEEHM CCOc1cc(C=NO)cc(Cl)c1[O-] ZINC000250376019 362802241 /nfs/dbraw/zinc/80/22/41/362802241.db2.gz FZHAXCRPUUCZGC-UHFFFAOYSA-N -1 3 215.636 2.252 10 30 BEEEHM CCOc1cc(C=N[O-])cc(Cl)c1O ZINC000250376019 362802243 /nfs/dbraw/zinc/80/22/43/362802243.db2.gz FZHAXCRPUUCZGC-UHFFFAOYSA-N -1 3 215.636 2.252 10 30 BEEEHM Cc1cccc([O-])c1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000599630217 349230870 /nfs/dbraw/zinc/23/08/70/349230870.db2.gz OWAVUHNWJFUESD-GHMZBOCLSA-N -1 3 244.294 2.123 10 30 BEEEHM CN/N=C(/C)c1cc(Br)ccc1[O-] ZINC000306746508 353037243 /nfs/dbraw/zinc/03/72/43/353037243.db2.gz DRWAKSZBADOESI-SDQBBNPISA-N -1 3 243.104 2.098 10 30 BEEEHM C/C(=N\[O-])c1ccc(NC(=O)[C@H]2CCCO2)cc1 ZINC000019488257 188281161 /nfs/dbraw/zinc/28/11/61/188281161.db2.gz JFMMUTVRPBIFKR-KMHUVPDISA-N -1 3 248.282 2.002 10 30 BEEEHM N/C(=N\[O-])c1ccccc1OCc1cccs1 ZINC000019432700 181181639 /nfs/dbraw/zinc/18/16/39/181181639.db2.gz ITVHMYUGFMODFP-UHFFFAOYSA-N -1 3 248.307 2.422 10 30 BEEEHM [O-]c1cccc(F)c1C#CC(F)(F)F ZINC000675078239 538516618 /nfs/dbraw/zinc/51/66/18/538516618.db2.gz CVJODEBVWMPAEO-UHFFFAOYSA-N -1 3 204.122 2.445 10 30 BEEEHM C=CCN(C)[C@@H](C(=O)[O-])c1ccc(COC)cc1 ZINC000584595326 358252631 /nfs/dbraw/zinc/25/26/31/358252631.db2.gz PBKPAIYDRNPAQN-CYBMUJFWSA-N -1 3 249.310 2.077 10 30 BEEEHM C=CC[C@@H]1CCN(Cc2ncccc2C(=O)[O-])C1 ZINC000629366634 361014198 /nfs/dbraw/zinc/01/41/98/361014198.db2.gz QGOKYFVCVWAMGE-LLVKDONJSA-N -1 3 246.310 2.178 10 30 BEEEHM N#Cc1c([O-])cccc1OC(F)(F)F ZINC000238725330 361372271 /nfs/dbraw/zinc/37/22/71/361372271.db2.gz RJVSKOGHEJDAPP-UHFFFAOYSA-N -1 3 203.119 2.162 10 30 BEEEHM C=C(OC)C(C(C)=O)=C([O-])c1ccccc1 ZINC000072416119 384117676 /nfs/dbraw/zinc/11/76/76/384117676.db2.gz FRRUAFQWQSLGDP-ZRDIBKRKSA-N -1 3 218.252 2.379 10 30 BEEEHM Cc1ccc(C(=O)NC2(C#N)CCCC2)c([O-])c1 ZINC000040217098 384131176 /nfs/dbraw/zinc/13/11/76/384131176.db2.gz YZGZNWBHQPXQOY-UHFFFAOYSA-N -1 3 244.294 2.267 10 30 BEEEHM COc1c([O-])c(Br)ccc1CC#N ZINC000258349694 384568522 /nfs/dbraw/zinc/56/85/22/384568522.db2.gz QSIATCUFDIBFRO-UHFFFAOYSA-N -1 3 242.072 2.229 10 30 BEEEHM Cc1c([O-])cc(C#N)cc1Br ZINC000258173513 385546590 /nfs/dbraw/zinc/54/65/90/385546590.db2.gz ZAXINILFMNBVCA-UHFFFAOYSA-N -1 3 212.046 2.335 10 30 BEEEHM CCOc1c(C#N)cc([O-])cc1OC(F)F ZINC000575657281 387043300 /nfs/dbraw/zinc/04/33/00/387043300.db2.gz RVKAICILLSQDJJ-UHFFFAOYSA-N -1 3 229.182 2.264 10 30 BEEEHM COc1ccc(CC#N)c(OC(F)F)c1[O-] ZINC000575663222 387266735 /nfs/dbraw/zinc/26/67/35/387266735.db2.gz UDYHRCLFVOLGKT-UHFFFAOYSA-N -1 3 229.182 2.068 10 30 BEEEHM COc1cc([O-])cc(Br)c1CC#N ZINC000575693309 387383973 /nfs/dbraw/zinc/38/39/73/387383973.db2.gz XECMCOFLTLPLNF-UHFFFAOYSA-N -1 3 242.072 2.229 10 30 BEEEHM N#CCc1cc([O-])c(F)cc1OC(F)(F)F ZINC000575705335 387409431 /nfs/dbraw/zinc/40/94/31/387409431.db2.gz WSASLNNBMMSYFE-UHFFFAOYSA-N -1 3 235.136 2.496 10 30 BEEEHM Cc1ccc(C(=O)N[C@H]2CCC[C@H]2C#N)c([O-])c1 ZINC000061888730 387848647 /nfs/dbraw/zinc/84/86/47/387848647.db2.gz RJCLYROHRSSPHY-JQWIXIFHSA-N -1 3 244.294 2.123 10 30 BEEEHM CCc1cc([O-])c(OC(F)F)c(C#N)c1 ZINC000575653266 387894279 /nfs/dbraw/zinc/89/42/79/387894279.db2.gz CXEJIQWGHWDXII-UHFFFAOYSA-N -1 3 213.183 2.428 10 30 BEEEHM CCc1c([O-])cc(OC(F)F)cc1C#N ZINC000575653478 387895770 /nfs/dbraw/zinc/89/57/70/387895770.db2.gz IZRQAWQFZXLLMN-UHFFFAOYSA-N -1 3 213.183 2.428 10 30 BEEEHM CCc1cc(C#N)c(OC(F)F)cc1[O-] ZINC000575654245 387897564 /nfs/dbraw/zinc/89/75/64/387897564.db2.gz XHGJASDOEVDHQF-UHFFFAOYSA-N -1 3 213.183 2.428 10 30 BEEEHM CCOC(=O)Nc1cccc(/C(C)=N/[O-])c1 ZINC000019424102 170244015 /nfs/dbraw/zinc/24/40/15/170244015.db2.gz VTVNPVUVBGYODH-MDWZMJQESA-N -1 3 222.244 2.453 10 30 BEEEHM C=CCCCN(C)Cc1nc(CC)cc(=O)[n-]1 ZINC000121286847 534708446 /nfs/dbraw/zinc/70/84/46/534708446.db2.gz DBGDZDQMYYDPMF-UHFFFAOYSA-N -1 3 235.331 2.143 10 30 BEEEHM COc1cccc(C/N=C/c2ccccc2[O-])n1 ZINC000127730514 590765933 /nfs/dbraw/zinc/76/59/33/590765933.db2.gz ZCJRPARBKZWFTP-OQLLNIDSSA-N -1 3 242.278 2.415 10 30 BEEEHM C#CCN(CC(=O)[O-])C[C@@H](C)CC(C)(C)C ZINC000709077575 955007397 /nfs/dbraw/zinc/00/73/97/955007397.db2.gz SWHULJVJTZHKCF-NSHDSACASA-N -1 3 225.332 2.079 10 30 BEEEHM C#CC1CCN(Cc2csc(C(=O)[O-])c2)CC1 ZINC000689080635 976207853 /nfs/dbraw/zinc/20/78/53/976207853.db2.gz JHLJSEARKJWNRN-UHFFFAOYSA-N -1 3 249.335 2.292 10 30 BEEEHM C#CCN(Cc1ccoc1C(=O)[O-])C(C)(C)C ZINC000723033688 978168465 /nfs/dbraw/zinc/16/84/65/978168465.db2.gz KYTSCEOVKOELFZ-UHFFFAOYSA-N -1 3 235.283 2.212 10 30 BEEEHM CCCCC[C@H]1CC(=O)C=C([O-])[C@@H]1C(=O)OC ZINC000003944871 342739726 /nfs/dbraw/zinc/73/97/26/342739726.db2.gz FETWVVHGLAIOOR-JOYOIKCWSA-N -1 3 240.299 2.387 10 30 BEEEHM CCCCC[C@H]1CC([O-])=CC(=O)[C@@H]1C(=O)OC ZINC000003944871 342739727 /nfs/dbraw/zinc/73/97/27/342739727.db2.gz FETWVVHGLAIOOR-JOYOIKCWSA-N -1 3 240.299 2.387 10 30 BEEEHM C=CCc1cc(C(C)=O)c([O-])cc1OCC#N ZINC000013650543 343099966 /nfs/dbraw/zinc/09/99/66/343099966.db2.gz MQYCIQKBXUQCIZ-UHFFFAOYSA-N -1 3 231.251 2.226 10 30 BEEEHM O=C(NC[C@@H]1C[C@H]1C1CCCCC1)c1c[n-]nn1 ZINC000329358716 136365196 /nfs/dbraw/zinc/36/51/96/136365196.db2.gz XGAYGGYHOCBCTK-QWRGUYRKSA-N -1 3 248.330 2.326 10 30 BEEEHM O=C(NC[C@@H]1C[C@H]1C1CCCCC1)c1cnn[n-]1 ZINC000329358716 136365197 /nfs/dbraw/zinc/36/51/97/136365197.db2.gz XGAYGGYHOCBCTK-QWRGUYRKSA-N -1 3 248.330 2.326 10 30 BEEEHM O=C(NC[C@@H]1C[C@H]1C1CCCCC1)c1cn[n-]n1 ZINC000329358716 136365198 /nfs/dbraw/zinc/36/51/98/136365198.db2.gz XGAYGGYHOCBCTK-QWRGUYRKSA-N -1 3 248.330 2.326 10 30 BEEEHM O=C(/C=C/c1ccc(O)cc1[O-])c1ccccn1 ZINC000220644770 350180125 /nfs/dbraw/zinc/18/01/25/350180125.db2.gz RESGIHNWNDBJRU-FNORWQNLSA-N -1 3 241.246 2.389 10 30 BEEEHM C#CC(C)(C)NC(=O)c1cc([S-])cs1 ZINC000232530577 353112289 /nfs/dbraw/zinc/11/22/89/353112289.db2.gz PWENPTYNTCVKMB-UHFFFAOYSA-N -1 3 225.338 2.178 10 30 BEEEHM CSc1cccc(Cl)c1/C(N)=N/[O-] ZINC000052908118 353131781 /nfs/dbraw/zinc/13/17/81/353131781.db2.gz LCZQKYFNZZHVEL-UHFFFAOYSA-N -1 3 216.693 2.156 10 30 BEEEHM N#Cc1cnc(Sc2cccc([O-])c2)cn1 ZINC000127039852 188047109 /nfs/dbraw/zinc/04/71/09/188047109.db2.gz HBXNPZPYIWPKTN-UHFFFAOYSA-N -1 3 229.264 2.205 10 30 BEEEHM NC(=O)c1ccc(/N=C/c2ccc([O-])cc2)cc1 ZINC000000288277 181292937 /nfs/dbraw/zinc/29/29/37/181292937.db2.gz AIGPYIJFGFPXMO-CXUHLZMHSA-N -1 3 240.262 2.242 10 30 BEEEHM N#Cc1cccc(OC(F)(F)F)c1[O-] ZINC000238726373 361372200 /nfs/dbraw/zinc/37/22/00/361372200.db2.gz CRXOIFDQMJEKFO-UHFFFAOYSA-N -1 3 203.119 2.162 10 30 BEEEHM N#CCc1ccc([O-])cc1Br ZINC000215609345 371596058 /nfs/dbraw/zinc/59/60/58/371596058.db2.gz PLMYALKSKPLSBW-UHFFFAOYSA-N -1 3 212.046 2.221 10 30 BEEEHM [O-]c1cc(/C=N/c2cccnc2)ccc1O ZINC000033847169 183267493 /nfs/dbraw/zinc/26/74/93/183267493.db2.gz WTZSZNXNIMYWOV-VGOFMYFVSA-N -1 3 214.224 2.243 10 30 BEEEHM [O-]c1cc(/C=N/c2ccccn2)ccc1O ZINC000100287237 183267831 /nfs/dbraw/zinc/26/78/31/183267831.db2.gz NNQCVSKIOYUXNW-RIYZIHGNSA-N -1 3 214.224 2.243 10 30 BEEEHM [O-]c1ccccc1/C=N/N1CCCCC1 ZINC000005506049 183299977 /nfs/dbraw/zinc/29/99/77/183299977.db2.gz CUNYLUGFCNJJDF-JLHYYAGUSA-N -1 3 204.273 2.212 10 30 BEEEHM COc1cc([O-])c(Br)cc1CC#N ZINC000575693051 384649548 /nfs/dbraw/zinc/64/95/48/384649548.db2.gz RSKWVPNRAXNERK-UHFFFAOYSA-N -1 3 242.072 2.229 10 30 BEEEHM COc1cc(Br)c([O-])cc1CC#N ZINC000575692781 384650877 /nfs/dbraw/zinc/65/08/77/384650877.db2.gz MKOLGYAHHLGXKC-UHFFFAOYSA-N -1 3 242.072 2.229 10 30 BEEEHM N#CCc1cc(N)cc(C(F)(F)F)c1[O-] ZINC000575719311 384891792 /nfs/dbraw/zinc/89/17/92/384891792.db2.gz PPRIWNWJIXSOIX-UHFFFAOYSA-N -1 3 216.162 2.059 10 30 BEEEHM CCOc1c([O-])cc(C#N)cc1OC(F)F ZINC000575655198 387038263 /nfs/dbraw/zinc/03/82/63/387038263.db2.gz AEDNGCLFWJEGRM-UHFFFAOYSA-N -1 3 229.182 2.264 10 30 BEEEHM COc1ccc([O-])c(Br)c1CC#N ZINC000575692021 387381784 /nfs/dbraw/zinc/38/17/84/387381784.db2.gz BVBIMAGREYNWHX-UHFFFAOYSA-N -1 3 242.072 2.229 10 30 BEEEHM Cc1cc(Br)c(C#N)cc1[O-] ZINC000575692729 387381806 /nfs/dbraw/zinc/38/18/06/387381806.db2.gz LGADFZKRPUDPPD-UHFFFAOYSA-N -1 3 212.046 2.335 10 30 BEEEHM Cc1cccc(C(=O)N[C@@H]2CCC[C@@H]2C#N)c1[O-] ZINC000061888719 387848826 /nfs/dbraw/zinc/84/88/26/387848826.db2.gz XTNGYYRKMKULCE-ZYHUDNBSSA-N -1 3 244.294 2.123 10 30 BEEEHM N#Cc1ccc(-c2ccc([O-])cn2)s1 ZINC000156618621 388815380 /nfs/dbraw/zinc/81/53/80/388815380.db2.gz PDFPRCACJQBSFI-UHFFFAOYSA-N -1 3 202.238 2.387 10 30 BEEEHM N#CCc1c([O-])ccc(F)c1Br ZINC000260957123 398117442 /nfs/dbraw/zinc/11/74/42/398117442.db2.gz QHXYISQSCZDSRU-UHFFFAOYSA-N -1 3 230.036 2.360 10 30 BEEEHM CC(C)Oc1ccc([C@H](C)C(=O)N(C)[O-])cc1 ZINC000026254193 167301496 /nfs/dbraw/zinc/30/14/96/167301496.db2.gz HINIMWBPFIPRGS-JTQLQIEISA-N -1 3 237.299 2.425 10 30 BEEEHM C#CCN[C@]1(C(=O)[O-])CCCC[C@H]1C(C)(C)C ZINC000041730604 166192317 /nfs/dbraw/zinc/19/23/17/166192317.db2.gz YZLXNNNZIXSCAJ-SMDDNHRTSA-N -1 3 237.343 2.269 10 30 BEEEHM CC1=C(Cl)C(=O)c2c([O-])cccc2C1=O ZINC000001585084 168088355 /nfs/dbraw/zinc/08/83/55/168088355.db2.gz LHPOSZYLQOYNDN-UHFFFAOYSA-N -1 3 222.627 2.284 10 30 biogenic,in-vitro BEEEHM CC[C@H](C)N(CC(=O)[O-])Cc1ccccc1C#N ZINC000037598709 171311451 /nfs/dbraw/zinc/31/14/51/171311451.db2.gz UWKUXKXKIUGMEH-NSHDSACASA-N -1 3 246.310 2.243 10 30 BEEEHM COc1cc2ncc(C#N)c(Cl)c2cc1[O-] ZINC000095937909 175027904 /nfs/dbraw/zinc/02/79/04/175027904.db2.gz VUEBXNBMTKMJQN-UHFFFAOYSA-N -1 3 234.642 2.474 10 30 BEEEHM N#C[C@H]1CCC[C@H]1NCc1cccc(F)c1[O-] ZINC000158763934 632484745 /nfs/dbraw/zinc/48/47/45/632484745.db2.gz LDMBZHJBXCYIPK-BXKDBHETSA-N -1 3 234.274 2.313 10 30 BEEEHM N#Cc1ccc(-c2n[n-]c(C(F)(F)F)n2)cc1 ZINC000584880913 343081524 /nfs/dbraw/zinc/08/15/24/343081524.db2.gz SKPRVQXNTBSKIK-UHFFFAOYSA-N -1 3 238.172 2.362 10 30 BEEEHM CN([O-])C(=O)COc1ccc2ccccc2c1 ZINC000028093533 344333404 /nfs/dbraw/zinc/33/34/04/344333404.db2.gz CUKRCYAVFZBLCW-UHFFFAOYSA-N -1 3 231.251 2.066 10 30 BEEEHM COc1cc(Br)c([O-])c(CC#N)c1 ZINC000217114723 344516016 /nfs/dbraw/zinc/51/60/16/344516016.db2.gz BZJGDHKLTSAJRR-UHFFFAOYSA-N -1 3 242.072 2.229 10 30 BEEEHM Cc1ccc([O-])c(C(=O)N(CCC#N)C2CC2)c1 ZINC000044415040 178784824 /nfs/dbraw/zinc/78/48/24/178784824.db2.gz YIDAJPQTZPIPGZ-UHFFFAOYSA-N -1 3 244.294 2.219 10 30 BEEEHM C/C(=N\[O-])c1ccc(NC(=O)[C@@H]2C[C@H]2C)cc1 ZINC000019504067 188281002 /nfs/dbraw/zinc/28/10/02/188281002.db2.gz IRRNQCBIHAGQTD-CIYKKQNSSA-N -1 3 232.283 2.479 10 30 BEEEHM CCCCc1nc(/C=N/[O-])c(Cl)[nH]1 ZINC000085348081 188317133 /nfs/dbraw/zinc/31/71/33/188317133.db2.gz YFCKPMVXCSYQQG-BJMVGYQFSA-N -1 3 201.657 2.214 10 30 BEEEHM C/C(=N/[O-])c1ccc(C)cc1OCC(C)(C)O ZINC000104334380 188324440 /nfs/dbraw/zinc/32/44/40/188324440.db2.gz UEOBMECMPHGQSU-UVTDQMKNSA-N -1 3 237.299 2.343 10 30 BEEEHM C=C(Cl)CN1CCCC(C)(C)[C@@H]1C(=O)[O-] ZINC000232801685 353508381 /nfs/dbraw/zinc/50/83/81/353508381.db2.gz GDEKMCSLQHUXDE-VIFPVBQESA-N -1 3 231.723 2.314 10 30 BEEEHM C=CCCCN(C)C(=O)c1cc(OC)ccc1[O-] ZINC000134879979 353516728 /nfs/dbraw/zinc/51/67/28/353516728.db2.gz KYDOYWPNAAHJFK-UHFFFAOYSA-N -1 3 249.310 2.439 10 30 BEEEHM N#Cc1ccc(F)c(-c2ncccc2[O-])c1 ZINC000065339111 181112871 /nfs/dbraw/zinc/11/28/71/181112871.db2.gz KDRGPEZUBGHKQP-UHFFFAOYSA-N -1 3 214.199 2.465 10 30 BEEEHM CC(C)(C)OC(=O)C#Cc1ccccc1[O-] ZINC000675077632 538514381 /nfs/dbraw/zinc/51/43/81/538514381.db2.gz GRIKEFOGMJJPFC-UHFFFAOYSA-N -1 3 218.252 2.085 10 30 BEEEHM C#Cc1ccccc1[N-]S(=O)(=O)C1CCCC1 ZINC000675078995 538517641 /nfs/dbraw/zinc/51/76/41/538517641.db2.gz OYDMMXNKRPZUMZ-UHFFFAOYSA-N -1 3 249.335 2.352 10 30 BEEEHM Cc1cc([O-])ccc1-c1c(C)ncnc1C#N ZINC000584636847 358321729 /nfs/dbraw/zinc/32/17/29/358321729.db2.gz HKRYCWUTNRXNNM-UHFFFAOYSA-N -1 3 225.251 2.338 10 30 BEEEHM [O-]N=Cc1cccc(I)c1 ZINC000254911768 364697887 /nfs/dbraw/zinc/69/78/87/364697887.db2.gz OICWFLFKJWZKBH-UHFFFAOYSA-N -1 3 247.035 2.099 10 30 BEEEHM N#CCc1cccc(C(F)(F)F)c1[O-] ZINC000215041850 368141348 /nfs/dbraw/zinc/14/13/48/368141348.db2.gz MOPVIWJDUKRGQC-UHFFFAOYSA-N -1 3 201.147 2.477 10 30 BEEEHM Cc1cccc(C(=O)NC2(C#N)CCCC2)c1[O-] ZINC000040217096 384131119 /nfs/dbraw/zinc/13/11/19/384131119.db2.gz JTHRBXULUPGSAY-UHFFFAOYSA-N -1 3 244.294 2.267 10 30 BEEEHM N#CCc1cc([O-])cc(F)c1OC(F)F ZINC000575659261 384400670 /nfs/dbraw/zinc/40/06/70/384400670.db2.gz KPFJDQGYMOBRHW-UHFFFAOYSA-N -1 3 217.146 2.199 10 30 BEEEHM O=C(c1ccccc1)N([O-])[C@@H]1CCCC/C1=N/O ZINC000103558396 384778399 /nfs/dbraw/zinc/77/83/99/384778399.db2.gz ZYMSOZIFOGODMD-POKNLVKOSA-N -1 3 248.282 2.291 10 30 BEEEHM C=CCc1c(C)nc(NCCCC)[n-]c1=O ZINC000058824148 386338569 /nfs/dbraw/zinc/33/85/69/386338569.db2.gz GERFMSCSVSSPAR-UHFFFAOYSA-N -1 3 221.304 2.019 10 30 BEEEHM N#CCc1cc(OC(F)F)c(F)cc1[O-] ZINC000575659286 387049873 /nfs/dbraw/zinc/04/98/73/387049873.db2.gz LFFPZRXLKDUCRY-UHFFFAOYSA-N -1 3 217.146 2.199 10 30 BEEEHM N#CCc1cc([O-])c(F)c(OC(F)F)c1 ZINC000575660408 387053951 /nfs/dbraw/zinc/05/39/51/387053951.db2.gz ZCZTYJMCGXQGGZ-UHFFFAOYSA-N -1 3 217.146 2.199 10 30 BEEEHM Cc1cccc(C(=O)N[C@@H]2CCC[C@H]2C#N)c1[O-] ZINC000061888721 387848671 /nfs/dbraw/zinc/84/86/71/387848671.db2.gz XTNGYYRKMKULCE-CMPLNLGQSA-N -1 3 244.294 2.123 10 30 BEEEHM Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C#N)c([O-])c1 ZINC000061888727 387848754 /nfs/dbraw/zinc/84/87/54/387848754.db2.gz RJCLYROHRSSPHY-ZYHUDNBSSA-N -1 3 244.294 2.123 10 30 BEEEHM CCc1cc(C#N)c([O-])cc1OC(F)F ZINC000575654321 387897515 /nfs/dbraw/zinc/89/75/15/387897515.db2.gz YRHQLQJTFMIGEJ-UHFFFAOYSA-N -1 3 213.183 2.428 10 30 BEEEHM O=C(c1ccoc1)N([O-])c1ccccc1 ZINC000205300471 397998960 /nfs/dbraw/zinc/99/89/60/397998960.db2.gz VJWPGSXHMNGWRY-UHFFFAOYSA-N -1 3 203.197 2.316 10 30 BEEEHM C=CC1CCN(Cc2ncccc2C(=O)[O-])CC1 ZINC000652412606 411233636 /nfs/dbraw/zinc/23/36/36/411233636.db2.gz BLBGFXOMFVZKTD-UHFFFAOYSA-N -1 3 246.310 2.178 10 30 BEEEHM CCC(=O)Nc1ccccc1/C(C)=N/[O-] ZINC000019440620 168247574 /nfs/dbraw/zinc/24/75/74/168247574.db2.gz OUSJUYUNYIRQEW-MDWZMJQESA-N -1 3 206.245 2.233 10 30 BEEEHM CCC(C#N)(CC)C(=O)[N-]c1cc(C)no1 ZINC000044764628 168260183 /nfs/dbraw/zinc/26/01/83/168260183.db2.gz RXHPBKDCFRZTMV-UHFFFAOYSA-N -1 3 221.260 2.252 10 30 BEEEHM CO/N=C/c1cc(Br)ccc1[O-] ZINC000058441983 173493044 /nfs/dbraw/zinc/49/30/44/173493044.db2.gz BXFUDGHSGNZJGH-BJMVGYQFSA-N -1 3 230.061 2.135 10 30 BEEEHM CC(=N[O-])c1ccc2nc(N)sc2c1 ZINC000242750529 519351308 /nfs/dbraw/zinc/35/13/08/519351308.db2.gz ZQTZTDPTMOJPDU-UHFFFAOYSA-N -1 3 207.258 2.077 10 30 BEEEHM [O-]c1ccccc1/C=N/Cc1cscn1 ZINC000122216038 589565851 /nfs/dbraw/zinc/56/58/51/589565851.db2.gz VTXREBJWGYAHFC-LFYBBSHMSA-N -1 3 218.281 2.468 10 30 BEEEHM N#C[C@@H]1CCC[C@@H]1NCc1ccc([O-])c(F)c1 ZINC000224395866 640616107 /nfs/dbraw/zinc/61/61/07/640616107.db2.gz JLYMYBWKVTZEKH-JQWIXIFHSA-N -1 3 234.274 2.313 10 30 BEEEHM N#C[C@H]1CCC[C@@H]1NCc1ccc([O-])c(F)c1 ZINC000224395916 640616155 /nfs/dbraw/zinc/61/61/55/640616155.db2.gz JLYMYBWKVTZEKH-PWSUYJOCSA-N -1 3 234.274 2.313 10 30 BEEEHM C#CCN(Cc1ccc(C(=O)[O-])c(F)c1)C(C)C ZINC000688825016 976194749 /nfs/dbraw/zinc/19/47/49/976194749.db2.gz PZUZEIFILZKYFF-UHFFFAOYSA-N -1 3 249.285 2.368 10 30 BEEEHM C#C[C@@H]1CCCN([C@@H](C)c2ccc(C(=O)[O-])o2)C1 ZINC000692336365 976423047 /nfs/dbraw/zinc/42/30/47/976423047.db2.gz ODAGCQSYKSFQDZ-WDEREUQCSA-N -1 3 247.294 2.384 10 30 BEEEHM C#C[C@H]1CCCN(Cc2cc(C(=O)[O-])oc2C)C1 ZINC000692337121 976425130 /nfs/dbraw/zinc/42/51/30/976425130.db2.gz XQFBZNSEQIDZRY-NSHDSACASA-N -1 3 247.294 2.131 10 30 BEEEHM N#CCc1cccc([O-])c1C(F)(F)F ZINC000238723964 345120943 /nfs/dbraw/zinc/12/09/43/345120943.db2.gz LVXUUZLAIFIVFY-UHFFFAOYSA-N -1 3 201.147 2.477 10 30 BEEEHM Cc1ncnc(C)c1-c1ccc([O-])cc1C#N ZINC000144842073 345926029 /nfs/dbraw/zinc/92/60/29/345926029.db2.gz OYAKPQGKCBUDDM-UHFFFAOYSA-N -1 3 225.251 2.338 10 30 BEEEHM C=CCn1nc(-c2cccnc2)[n-]c1=S ZINC000006158521 187364034 /nfs/dbraw/zinc/36/40/34/187364034.db2.gz ZHLFRZCMJKSENG-UHFFFAOYSA-N -1 3 218.285 2.189 10 30 BEEEHM CC(C)(C)[S@](=O)/N=C/c1ccccc1[O-] ZINC000382597912 350892228 /nfs/dbraw/zinc/89/22/28/350892228.db2.gz MOWIZXKSUZMFEG-JQVXPOPVSA-N -1 3 225.313 2.273 10 30 BEEEHM CN([O-])C(=O)c1cc(Br)ccc1F ZINC000307129587 351492894 /nfs/dbraw/zinc/49/28/94/351492894.db2.gz QBWZWMHOLMOBDI-UHFFFAOYSA-N -1 3 248.051 2.049 10 30 BEEEHM CN([O-])C(=O)c1c(F)cccc1Br ZINC000307277813 351833522 /nfs/dbraw/zinc/83/35/22/351833522.db2.gz SKZCQDQRIBSISX-UHFFFAOYSA-N -1 3 248.051 2.049 10 30 BEEEHM N#CC=C([O-])c1c[nH]c2c1cccc2F ZINC000019772453 181034401 /nfs/dbraw/zinc/03/44/01/181034401.db2.gz JQOCPVCZEVZJCQ-UHFFFAOYSA-N -1 3 202.188 2.403 10 30 BEEEHM N#Cc1cc([O-])cc(-c2ccccc2CO)c1 ZINC000065341333 181091508 /nfs/dbraw/zinc/09/15/08/181091508.db2.gz ADRZUUAWDNQSJZ-UHFFFAOYSA-N -1 3 225.247 2.423 10 30 BEEEHM CCCCCCCCn1cnc2c1nc[n-]c2=O ZINC000001599815 368657223 /nfs/dbraw/zinc/65/72/23/368657223.db2.gz SUUFWMAFUFHHCQ-UHFFFAOYSA-N -1 3 248.330 2.480 10 30 BEEEHM NC(N=O)[N-]c1c(Cl)cc(F)cc1Cl ZINC000215745104 371623649 /nfs/dbraw/zinc/62/36/49/371623649.db2.gz SGIZKZVQJPVDTF-UHFFFAOYSA-N -1 3 238.049 2.058 10 30 BEEEHM C=CC[C@@H](C)NC(=O)c1cccc(OC)c1[O-] ZINC000116987566 384137619 /nfs/dbraw/zinc/13/76/19/384137619.db2.gz MVQYHJYRCVZPTO-SECBINFHSA-N -1 3 235.283 2.095 10 30 BEEEHM N#Cc1ccc(-c2ncccc2[O-])s1 ZINC000156699152 384395026 /nfs/dbraw/zinc/39/50/26/384395026.db2.gz KJFAHZXSXOFBRK-UHFFFAOYSA-N -1 3 202.238 2.387 10 30 BEEEHM O=CC[C@@H]1CC(=O)c2c([O-])cccc2S1 ZINC000013736561 384754652 /nfs/dbraw/zinc/75/46/52/384754652.db2.gz LMAUFIVWQOTBKF-SSDOTTSWSA-N -1 3 222.265 2.028 10 30 BEEEHM COc1sc(SC)cc1C=N[O-] ZINC000254823051 385696247 /nfs/dbraw/zinc/69/62/47/385696247.db2.gz JLUPPNXAWYLIBY-UHFFFAOYSA-N -1 3 203.288 2.287 10 30 BEEEHM COC(=O)c1c([O-])ccc(C(F)(F)F)c1C#N ZINC000575392338 386963482 /nfs/dbraw/zinc/96/34/82/386963482.db2.gz UEWKDQONMDLLFH-UHFFFAOYSA-N -1 3 245.156 2.069 10 30 BEEEHM CCOC(=O)c1c([O-])ccc(C(F)F)c1C#N ZINC000575387447 386948895 /nfs/dbraw/zinc/94/88/95/386948895.db2.gz GFDSBHDPJUUTHP-UHFFFAOYSA-N -1 3 241.193 2.378 10 30 BEEEHM CCOC(=O)c1c([O-])cc(C#N)cc1C(F)F ZINC000575387693 386950917 /nfs/dbraw/zinc/95/09/17/386950917.db2.gz LTQPYOTUXZDYTB-UHFFFAOYSA-N -1 3 241.193 2.378 10 30 BEEEHM CCOc1c([O-])cc(OC(F)F)cc1C#N ZINC000575655882 387038363 /nfs/dbraw/zinc/03/83/63/387038363.db2.gz JDZVRMYJFOFWQF-UHFFFAOYSA-N -1 3 229.182 2.264 10 30 BEEEHM N#CCc1ccc(OC(F)F)c(F)c1[O-] ZINC000575658524 387048347 /nfs/dbraw/zinc/04/83/47/387048347.db2.gz GJNNPBFAXWGKBU-UHFFFAOYSA-N -1 3 217.146 2.199 10 30 BEEEHM COc1c([O-])c(OC(F)F)ccc1CC#N ZINC000575662602 387196279 /nfs/dbraw/zinc/19/62/79/387196279.db2.gz CQCHBXDSXIWEKX-UHFFFAOYSA-N -1 3 229.182 2.068 10 30 BEEEHM N#CCc1ccc(OC(F)(F)F)c([O-])c1F ZINC000575704143 387400827 /nfs/dbraw/zinc/40/08/27/387400827.db2.gz KVXJCMNEBYPFFI-UHFFFAOYSA-N -1 3 235.136 2.496 10 30 BEEEHM N#CCc1cc([O-])cc(C#N)c1C(F)F ZINC000575642816 387863782 /nfs/dbraw/zinc/86/37/82/387863782.db2.gz JUBAEROYJVXXQT-UHFFFAOYSA-N -1 3 208.167 2.268 10 30 BEEEHM C#CC1CCN(Cc2cc(C(=O)[O-])c(C)o2)CC1 ZINC000692358699 976432837 /nfs/dbraw/zinc/43/28/37/976432837.db2.gz KBWKDFTTZKGDOK-UHFFFAOYSA-N -1 3 247.294 2.131 10 30 BEEEHM C#C[C@H]1CCCN(Cc2csc(C(=O)[O-])c2)C1 ZINC000701805524 977040752 /nfs/dbraw/zinc/04/07/52/977040752.db2.gz VFSBWYHHIAXAIE-JTQLQIEISA-N -1 3 249.335 2.292 10 30 BEEEHM CCO[C@H](/C(N)=N/[O-])c1ccc(Cl)cc1 ZINC000005650833 342767940 /nfs/dbraw/zinc/76/79/40/342767940.db2.gz UGPIQQHRWONTHJ-VIFPVBQESA-N -1 3 228.679 2.164 10 30 BEEEHM Cc1ccc(C)c(-c2cc(C(=O)N[O-])no2)c1 ZINC000205268290 348480445 /nfs/dbraw/zinc/48/04/45/348480445.db2.gz MDJUIEIINNNNIM-UHFFFAOYSA-N -1 3 232.239 2.077 10 30 BEEEHM CC(C#N)=C([O-])c1coc(Br)c1 ZINC000306998401 351412343 /nfs/dbraw/zinc/41/23/43/351412343.db2.gz YEDGNDPLORWMMI-RXMQYKEDSA-N -1 3 228.045 2.384 10 30 BEEEHM C/C(=N\[O-])c1cccc(NC(=O)[C@@H]2C[C@H]2C)c1 ZINC000019506156 188280463 /nfs/dbraw/zinc/28/04/63/188280463.db2.gz QKUDBRHQPITISC-CIYKKQNSSA-N -1 3 232.283 2.479 10 30 BEEEHM Cc1ccc([C@@H](C)NCCC#N)c([O-])c1 ZINC000020200141 188351933 /nfs/dbraw/zinc/35/19/33/188351933.db2.gz TVSDQBMFRWRFQX-SNVBAGLBSA-N -1 3 204.273 2.265 10 30 BEEEHM N/C(=N\[O-])c1ccccc1Sc1ccccn1 ZINC000020077053 181180788 /nfs/dbraw/zinc/18/07/88/181180788.db2.gz WOZAJVJDIOCGDV-UHFFFAOYSA-N -1 3 245.307 2.327 10 30 BEEEHM N/C(COc1cccc(Cl)c1Cl)=N\[O-] ZINC000019474253 181183840 /nfs/dbraw/zinc/18/38/40/181183840.db2.gz QSAWKGKVZOVWMD-UHFFFAOYSA-N -1 3 235.070 2.119 10 30 BEEEHM N/C(COc1cc(Cl)ccc1Cl)=N\[O-] ZINC000019516970 181184466 /nfs/dbraw/zinc/18/44/66/181184466.db2.gz OIHPJNGVMAARDZ-UHFFFAOYSA-N -1 3 235.070 2.119 10 30 BEEEHM [O-][C@H](C(F)(F)F)C(F)(F)C(F)(F)F ZINC000100095687 183218153 /nfs/dbraw/zinc/21/81/53/183218153.db2.gz ZVXAXABPTOPGDK-SFOWXEAESA-N -1 3 218.043 2.107 10 30 BEEEHM CCOC(=O)c1c([O-])cc(C(F)F)cc1C#N ZINC000575388135 386958617 /nfs/dbraw/zinc/95/86/17/386958617.db2.gz YKPKWDWTPSXJOA-UHFFFAOYSA-N -1 3 241.193 2.378 10 30 BEEEHM COC(=O)c1c([O-])cc(C(F)(F)F)cc1C#N ZINC000575392333 386964675 /nfs/dbraw/zinc/96/46/75/386964675.db2.gz TTZGKMCBQUSKEC-UHFFFAOYSA-N -1 3 245.156 2.069 10 30 BEEEHM CCOc1cc(OC(F)F)cc(C#N)c1[O-] ZINC000575655422 387040022 /nfs/dbraw/zinc/04/00/22/387040022.db2.gz FNDLNNDIWODTLF-UHFFFAOYSA-N -1 3 229.182 2.264 10 30 BEEEHM N#Cc1cc([O-])c(OC(F)F)cc1F ZINC000575658236 387046085 /nfs/dbraw/zinc/04/60/85/387046085.db2.gz DUYRZWFRZAHINO-UHFFFAOYSA-N -1 3 203.119 2.004 10 30 BEEEHM N#CCc1cc(N)cc([O-])c1C(F)(F)F ZINC000575718571 387425795 /nfs/dbraw/zinc/42/57/95/387425795.db2.gz GLEFMLDOKPADNR-UHFFFAOYSA-N -1 3 216.162 2.059 10 30 BEEEHM N#CCc1c(F)ccc(OC(F)(F)F)c1[O-] ZINC000575704201 387400557 /nfs/dbraw/zinc/40/05/57/387400557.db2.gz MDPDQIAVDLSHMV-UHFFFAOYSA-N -1 3 235.136 2.496 10 30 BEEEHM N#CCc1cc([O-])cc(Br)c1F ZINC000306353246 387731075 /nfs/dbraw/zinc/73/10/75/387731075.db2.gz GAKSMDWTXXKKCR-UHFFFAOYSA-N -1 3 230.036 2.360 10 30 BEEEHM CCc1c([O-])cc(C#N)cc1OC(F)F ZINC000575654274 387897197 /nfs/dbraw/zinc/89/71/97/387897197.db2.gz XVTYJXNUKKSEOY-UHFFFAOYSA-N -1 3 213.183 2.428 10 30 BEEEHM Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2C#N)ccc1[O-] ZINC000227038008 134373689 /nfs/dbraw/zinc/37/36/89/134373689.db2.gz DVFQYIMLYKGQOS-VXGBXAGGSA-N -1 3 244.294 2.123 10 30 BEEEHM Cc1cc(C(=O)N[C@H]2CCC[C@@H]2C#N)ccc1[O-] ZINC000227038012 134373707 /nfs/dbraw/zinc/37/37/07/134373707.db2.gz DVFQYIMLYKGQOS-NEPJUHHUSA-N -1 3 244.294 2.123 10 30 BEEEHM C#CCN[C@@]1(C(=O)[O-])CCCC[C@H]1C(C)(C)C ZINC000041730612 166191250 /nfs/dbraw/zinc/19/12/50/166191250.db2.gz YZLXNNNZIXSCAJ-FZMZJTMJSA-N -1 3 237.343 2.269 10 30 BEEEHM CC[C@H]1CCc2c(C#N)c(=O)[n-]c(C)c2C1 ZINC000027103055 171648586 /nfs/dbraw/zinc/64/85/86/171648586.db2.gz RMIIDEJYCXJXKA-VIFPVBQESA-N -1 3 216.284 2.070 10 30 BEEEHM C=CCNC(=O)c1cc2c(cc1[O-])CCCC2 ZINC000049179967 323158570 /nfs/dbraw/zinc/15/85/70/323158570.db2.gz GYHVFVGEBUSLHQ-UHFFFAOYSA-N -1 3 231.295 2.187 10 30 BEEEHM C=C[C@H](C)NC(=S)Nc1ccccc1[O-] ZINC000757135986 582514690 /nfs/dbraw/zinc/51/46/90/582514690.db2.gz XIMNBRDYPZTUMD-QMMMGPOBSA-N -1 3 222.313 2.253 10 30 BEEEHM C=C[C@@H](C)NC(=S)Nc1ccccc1[O-] ZINC000757135983 582515033 /nfs/dbraw/zinc/51/50/33/582515033.db2.gz XIMNBRDYPZTUMD-MRVPVSSYSA-N -1 3 222.313 2.253 10 30 BEEEHM C#C[C@@H]1CCCN(Cc2ccc(C(=O)[O-])s2)C1 ZINC000692327904 954695991 /nfs/dbraw/zinc/69/59/91/954695991.db2.gz KWJWTNXLYZGUAY-SNVBAGLBSA-N -1 3 249.335 2.292 10 30 BEEEHM N#CC1(CN2CCCC[C@@H]2CCC(=O)[O-])CC1 ZINC000709472250 955009724 /nfs/dbraw/zinc/00/97/24/955009724.db2.gz OXNDLDKKBCCFDB-LLVKDONJSA-N -1 3 236.315 2.009 10 30 BEEEHM C#C[C@H]1CCCN(Cc2cc(C)c(C(=O)[O-])o2)C1 ZINC000692336507 976423232 /nfs/dbraw/zinc/42/32/32/976423232.db2.gz PSRDXMVLJUIASL-NSHDSACASA-N -1 3 247.294 2.131 10 30 BEEEHM CCO[C@@H](/C(N)=N/[O-])c1ccccc1Cl ZINC000005650866 342767880 /nfs/dbraw/zinc/76/78/80/342767880.db2.gz PTAMVVGINUXBPU-SECBINFHSA-N -1 3 228.679 2.164 10 30 BEEEHM C/C(=N\[O-])c1ccc(OC[C@@H]2CCCO2)cc1 ZINC000019425128 187252208 /nfs/dbraw/zinc/25/22/08/187252208.db2.gz BVEIHCMTKQNPOB-LFGHMXSPSA-N -1 3 235.283 2.443 10 30 BEEEHM C/C(=N\[O-])c1cccc(NC(=O)C(C)C)c1 ZINC000019422007 187252221 /nfs/dbraw/zinc/25/22/21/187252221.db2.gz JDHGMXJOPNWHPW-NTEUORMPSA-N -1 3 220.272 2.479 10 30 BEEEHM C/C(=N\[O-])c1ccc(NC(=O)[C@H]2C[C@@H]2C)cc1 ZINC000019504066 187252859 /nfs/dbraw/zinc/25/28/59/187252859.db2.gz IRRNQCBIHAGQTD-JAFATYBOSA-N -1 3 232.283 2.479 10 30 BEEEHM N#Cc1cccc(-c2ccc([O-])cn2)c1F ZINC000065355774 187273714 /nfs/dbraw/zinc/27/37/14/187273714.db2.gz YDCNVIYCWYRDSD-UHFFFAOYSA-N -1 3 214.199 2.465 10 30 BEEEHM CSc1cc(Cl)ccc1/C(N)=N/[O-] ZINC000062789759 347022963 /nfs/dbraw/zinc/02/29/63/347022963.db2.gz AYNPWKPZYFPBDG-UHFFFAOYSA-N -1 3 216.693 2.156 10 30 BEEEHM C=C[C@H](C)N1CCc2sccc2[C@@H]1C(=O)[O-] ZINC000052143737 187299727 /nfs/dbraw/zinc/29/97/27/187299727.db2.gz BHXPBLRARBBYRN-GZMMTYOYSA-N -1 3 237.324 2.306 10 30 BEEEHM CC#CC#CC#Cc1cc(Cl)ccc1[O-] ZINC000095486300 290763187 /nfs/dbraw/zinc/76/31/87/290763187.db2.gz MCEZMEUDXFRABM-UHFFFAOYSA-N -1 3 214.651 2.424 10 30 biogenic,in-vitro BEEEHM CC(C#N)=C([O-])c1cc(F)c(F)c(F)c1 ZINC000063007258 350379711 /nfs/dbraw/zinc/37/97/11/350379711.db2.gz RATKYDRHWUCBPT-YFKPBYRVSA-N -1 3 213.158 2.446 10 30 BEEEHM CN([O-])C(=O)c1cccc(Br)c1F ZINC000306872337 351268092 /nfs/dbraw/zinc/26/80/92/351268092.db2.gz UWMLJHGXQFDOLJ-UHFFFAOYSA-N -1 3 248.051 2.049 10 30 BEEEHM N#CC=C([O-])c1cccc(OC(F)F)c1 ZINC000034957522 181034877 /nfs/dbraw/zinc/03/48/77/181034877.db2.gz VRRBMZZUCRHDSB-UHFFFAOYSA-N -1 3 211.167 2.384 10 30 BEEEHM N#C[C@@H]1CCC[C@H]1NCc1ccccc1[O-] ZINC000061891172 181060924 /nfs/dbraw/zinc/06/09/24/181060924.db2.gz PMRZGBVDLBZINX-CMPLNLGQSA-N -1 3 216.284 2.174 10 30 BEEEHM N#Cc1cccc(-c2cncc([O-])c2)c1F ZINC000065339119 181133792 /nfs/dbraw/zinc/13/37/92/181133792.db2.gz NXSXHYXZVJSLPK-UHFFFAOYSA-N -1 3 214.199 2.465 10 30 BEEEHM NC(=O)c1ccc(/N=C/c2cccc([O-])c2)cc1 ZINC000003183511 181293281 /nfs/dbraw/zinc/29/32/81/181293281.db2.gz CCHUEXGOOGTQKE-CXUHLZMHSA-N -1 3 240.262 2.242 10 30 BEEEHM Cc1c(/C=C\C(=O)c2cccc([O-])c2)cnn1C ZINC000035678059 358098972 /nfs/dbraw/zinc/09/89/72/358098972.db2.gz VPZQHHCBRPPQHB-SREVYHEPSA-N -1 3 242.278 2.330 10 30 BEEEHM CCOC(=O)C(=C[O-])c1ccc(SC)cc1 ZINC000144099521 368412816 /nfs/dbraw/zinc/41/28/16/368412816.db2.gz JYZAPKXPFIWNLQ-LLVKDONJSA-N -1 3 238.308 2.254 10 30 BEEEHM CCCCCCCn1cnc2c1nc[n-]c2=O ZINC000001599798 368656989 /nfs/dbraw/zinc/65/69/89/368656989.db2.gz VEZVQWJETXCOMP-UHFFFAOYSA-N -1 3 234.303 2.090 10 30 BEEEHM N#CCc1cc(F)c(Br)cc1[O-] ZINC000216658472 371787020 /nfs/dbraw/zinc/78/70/20/371787020.db2.gz BOGIUKCMBMAMKP-UHFFFAOYSA-N -1 3 230.036 2.360 10 30 BEEEHM [O-]c1ccc(/C=N/c2ccccn2)c(O)c1 ZINC000000040555 183266958 /nfs/dbraw/zinc/26/69/58/183266958.db2.gz NKIQLBVTHNEKLY-RIYZIHGNSA-N -1 3 214.224 2.243 10 30 BEEEHM [O-]c1cc(O)ccc1/C=N/c1ccccn1 ZINC000000040555 183266961 /nfs/dbraw/zinc/26/69/61/183266961.db2.gz NKIQLBVTHNEKLY-RIYZIHGNSA-N -1 3 214.224 2.243 10 30 BEEEHM N#CCc1cc(F)c([O-])c(OC(F)(F)F)c1 ZINC000575702440 384764494 /nfs/dbraw/zinc/76/44/94/384764494.db2.gz DSHUIKOKDNKKOU-UHFFFAOYSA-N -1 3 235.136 2.496 10 30 BEEEHM N#CCc1cc(OC(F)F)c([O-])cc1F ZINC000575659872 387052953 /nfs/dbraw/zinc/05/29/53/387052953.db2.gz SUHAVZCQBASADL-UHFFFAOYSA-N -1 3 217.146 2.199 10 30 BEEEHM N#Cc1cc(F)cc(OC(F)F)c1[O-] ZINC000575659841 387053005 /nfs/dbraw/zinc/05/30/05/387053005.db2.gz ROOUOMYLAGRKLS-UHFFFAOYSA-N -1 3 203.119 2.004 10 30 BEEEHM N#CCc1cc(OC(F)F)cc(F)c1[O-] ZINC000575660454 387054279 /nfs/dbraw/zinc/05/42/79/387054279.db2.gz ZVCWYVPKNAVXNB-UHFFFAOYSA-N -1 3 217.146 2.199 10 30 BEEEHM Cc1c([O-])cc(Br)cc1C#N ZINC000575693055 387385851 /nfs/dbraw/zinc/38/58/51/387385851.db2.gz RZCNDDQIFGUFIP-UHFFFAOYSA-N -1 3 212.046 2.335 10 30 BEEEHM COc1ccc(CC#N)c(Br)c1[O-] ZINC000575693086 387385922 /nfs/dbraw/zinc/38/59/22/387385922.db2.gz UWIIMJPGEKNEDQ-UHFFFAOYSA-N -1 3 242.072 2.229 10 30 BEEEHM O=C1C=C/C(=N\[O-])C=C1Cc1ccccc1 ZINC000584623555 387502843 /nfs/dbraw/zinc/50/28/43/387502843.db2.gz BRIDLBDVIRGYCK-WYMLVPIESA-N -1 3 213.236 2.125 10 30 BEEEHM C#CCON=c1[n-]cc(Cl)cc1Cl ZINC000306389252 388003379 /nfs/dbraw/zinc/00/33/79/388003379.db2.gz XLCUCDKXSJDLPW-UHFFFAOYSA-N -1 3 217.055 2.365 10 30 BEEEHM C#C[C@@H](NCc1csc(C(=O)[O-])c1)C(C)C ZINC000689080000 976207362 /nfs/dbraw/zinc/20/73/62/976207362.db2.gz ZQPWQXXATAVOCC-SNVBAGLBSA-N -1 3 237.324 2.194 10 30 BEEEHM C#C[C@@H]1CCCN([C@H](C)c2ccc(C(=O)[O-])o2)C1 ZINC000692336362 976423447 /nfs/dbraw/zinc/42/34/47/976423447.db2.gz ODAGCQSYKSFQDZ-GHMZBOCLSA-N -1 3 247.294 2.384 10 30 BEEEHM C#C[C@H](NCc1ccoc1C(=O)[O-])C(C)(C)C ZINC000702278788 977075355 /nfs/dbraw/zinc/07/53/55/977075355.db2.gz YCLNEZOUKDOMAR-JTQLQIEISA-N -1 3 235.283 2.115 10 30 BEEEHM CCC(C#N)=C([O-])c1sc(C)nc1C ZINC000233836522 343073669 /nfs/dbraw/zinc/07/36/69/343073669.db2.gz USBBVYJVIUSVKT-QMMMGPOBSA-N -1 3 208.286 2.492 10 30 BEEEHM Cn1cc(C(Cl)=N[O-])c(C(C)(C)C)n1 ZINC000379487333 343565798 /nfs/dbraw/zinc/56/57/98/343565798.db2.gz KXVFZYUYFJSMQO-UHFFFAOYSA-N -1 3 215.684 2.092 10 30 BEEEHM C/C(=N\[O-])c1ccc2nc(N)sc2c1 ZINC000045237665 187269771 /nfs/dbraw/zinc/26/97/71/187269771.db2.gz ZQTZTDPTMOJPDU-LFYBBSHMSA-N -1 3 207.258 2.077 10 30 BEEEHM COc1cc(CC#N)cc([O-])c1Br ZINC000217114858 344515748 /nfs/dbraw/zinc/51/57/48/344515748.db2.gz VUNHCSBDQGRETQ-UHFFFAOYSA-N -1 3 242.072 2.229 10 30 BEEEHM COC(=O)c1c([O-])c(C#N)cc2ccccc21 ZINC000142296161 345862588 /nfs/dbraw/zinc/86/25/88/345862588.db2.gz GDDQFLRVLQWRHV-UHFFFAOYSA-N -1 3 227.219 2.204 10 30 BEEEHM O=[N+]([O-])c1cc(/C=N\[O-])ccc1N1CCCC1 ZINC000100237452 188334198 /nfs/dbraw/zinc/33/41/98/188334198.db2.gz MNAFCQXXESLFJC-WQLSENKSSA-N -1 3 235.243 2.003 10 30 BEEEHM C=CCCCN(C)C(=O)c1cccc(OC)c1[O-] ZINC000134879769 353517478 /nfs/dbraw/zinc/51/74/78/353517478.db2.gz RSWSSVSZFBTPMS-UHFFFAOYSA-N -1 3 249.310 2.439 10 30 BEEEHM N#CCc1ccc([O-])c(Br)c1 ZINC000013379646 358433575 /nfs/dbraw/zinc/43/35/75/358433575.db2.gz XCODWEBAJYREDB-UHFFFAOYSA-N -1 3 212.046 2.221 10 30 BEEEHM N#CCc1cc([O-])cc(F)c1Br ZINC000306261819 359483068 /nfs/dbraw/zinc/48/30/68/359483068.db2.gz XLHFXCPCCCDJHU-UHFFFAOYSA-N -1 3 230.036 2.360 10 30 BEEEHM N#CCc1cc([O-])cc(C(F)(F)F)c1 ZINC000238684299 361178708 /nfs/dbraw/zinc/17/87/08/361178708.db2.gz VROGCJUMHLVZML-UHFFFAOYSA-N -1 3 201.147 2.477 10 30 BEEEHM COc1cc([O-])c(CC#N)cc1Br ZINC000258378307 384573144 /nfs/dbraw/zinc/57/31/44/384573144.db2.gz VCJQJUUMBWMXEV-UHFFFAOYSA-N -1 3 242.072 2.229 10 30 BEEEHM COc1cc(/C=N\[O-])ccc1OC(C)C ZINC000100237458 384626366 /nfs/dbraw/zinc/62/63/66/384626366.db2.gz ZWVPRUMWJACKFV-GHXNOFRVSA-N -1 3 209.245 2.291 10 30 BEEEHM CCOC(=O)c1ccc(C(F)F)c(C#N)c1[O-] ZINC000575388116 386958043 /nfs/dbraw/zinc/95/80/43/386958043.db2.gz XDSALLOTKFBSBC-UHFFFAOYSA-N -1 3 241.193 2.378 10 30 BEEEHM COC(=O)c1ccc(C(F)(F)F)c(C#N)c1[O-] ZINC000575391653 386963174 /nfs/dbraw/zinc/96/31/74/386963174.db2.gz BWMBZJWGFGJGEG-UHFFFAOYSA-N -1 3 245.156 2.069 10 30 BEEEHM CCOc1cc([O-])c(OC(F)F)cc1C#N ZINC000575657230 387043814 /nfs/dbraw/zinc/04/38/14/387043814.db2.gz RANZLFFWHURYBP-UHFFFAOYSA-N -1 3 229.182 2.264 10 30 BEEEHM O=C(/C=C/Cl)c1cc([O-])ccc1F ZINC000575458030 387021807 /nfs/dbraw/zinc/02/18/07/387021807.db2.gz ZGBFBUTWIUWZIX-ONEGZZNKSA-N -1 3 200.596 2.467 10 30 BEEEHM Cc1c([O-])ccc(Br)c1C#N ZINC000575692205 387378573 /nfs/dbraw/zinc/37/85/73/387378573.db2.gz FDULZYBUMJVWDY-UHFFFAOYSA-N -1 3 212.046 2.335 10 30 BEEEHM N#CCc1cc(N)c(C(F)(F)F)c([O-])c1 ZINC000575718777 387429048 /nfs/dbraw/zinc/42/90/48/387429048.db2.gz KLKXQHNWBFYOAG-UHFFFAOYSA-N -1 3 216.162 2.059 10 30 BEEEHM CCOC(=O)c1oc2c(c1C)C(=N[O-])CCC2 ZINC000254560504 388824134 /nfs/dbraw/zinc/82/41/34/388824134.db2.gz WSTPCWUDXYGPBZ-UHFFFAOYSA-N -1 3 237.255 2.279 10 30 BEEEHM CCOC(=O)Nc1ccccc1/C(C)=N/[O-] ZINC000019513317 170244178 /nfs/dbraw/zinc/24/41/78/170244178.db2.gz FJTFJVIMCVLEQC-MDWZMJQESA-N -1 3 222.244 2.453 10 30 BEEEHM COc1cc(C(=O)/C=C\c2cocn2)ccc1[O-] ZINC000588561419 959177755 /nfs/dbraw/zinc/17/77/55/959177755.db2.gz KQOWWYQNBGRUMV-HYXAFXHYSA-N -1 3 245.234 2.285 10 30 BEEEHM C#C[C@H](NCc1csc(C(=O)[O-])c1)C(C)C ZINC000689079997 976207571 /nfs/dbraw/zinc/20/75/71/976207571.db2.gz ZQPWQXXATAVOCC-JTQLQIEISA-N -1 3 237.324 2.194 10 30 BEEEHM CCCCC[C@@H]1CC(=O)C=C([O-])[C@H]1C(=O)OC ZINC000003944872 342739564 /nfs/dbraw/zinc/73/95/64/342739564.db2.gz FETWVVHGLAIOOR-SKDRFNHKSA-N -1 3 240.299 2.387 10 30 BEEEHM CCCCC[C@@H]1CC([O-])=CC(=O)[C@H]1C(=O)OC ZINC000003944872 342739565 /nfs/dbraw/zinc/73/95/65/342739565.db2.gz FETWVVHGLAIOOR-SKDRFNHKSA-N -1 3 240.299 2.387 10 30 BEEEHM CCC(C#N)=C([O-])c1sc(C)nc1C ZINC000233973215 342916616 /nfs/dbraw/zinc/91/66/16/342916616.db2.gz USBBVYJVIUSVKT-MRVPVSSYSA-N -1 3 208.286 2.492 10 30 BEEEHM S=C1S[C@H]([S-])NN1c1ccccc1 ZINC000142008573 345855184 /nfs/dbraw/zinc/85/51/84/345855184.db2.gz PPWXQUGJCBBMSJ-ZETCQYMHSA-N -1 3 228.367 2.243 10 30 BEEEHM N/C(=N/[O-])c1ccc(Br)c(Cl)c1 ZINC000236319049 346224953 /nfs/dbraw/zinc/22/49/53/346224953.db2.gz HDWZDUKSIIRSCW-UHFFFAOYSA-N -1 3 249.495 2.197 10 30 BEEEHM C/C(=N/N)c1cc(Br)cc(C)c1[O-] ZINC000307207896 351609478 /nfs/dbraw/zinc/60/94/78/351609478.db2.gz NNCWKSNDJPLSLM-SDQBBNPISA-N -1 3 243.104 2.146 10 30 BEEEHM O=C(N[O-])c1ncc(Cl)c(Cl)c1Cl ZINC000307680059 353092450 /nfs/dbraw/zinc/09/24/50/353092450.db2.gz NWSNLJHRQAORJO-UHFFFAOYSA-N -1 3 241.461 2.161 10 30 BEEEHM COc1ccc([C@H]2CC(=O)C=C([O-])[C@H]2C#N)cc1 ZINC000100905396 188150020 /nfs/dbraw/zinc/15/00/20/188150020.db2.gz RKTYGMKBIVSGQB-OLZOCXBDSA-N -1 3 243.262 2.333 10 30 BEEEHM COc1ccc([C@H]2CC([O-])=CC(=O)[C@H]2C#N)cc1 ZINC000100905396 188150022 /nfs/dbraw/zinc/15/00/22/188150022.db2.gz RKTYGMKBIVSGQB-OLZOCXBDSA-N -1 3 243.262 2.333 10 30 BEEEHM C=CCCCN(C)C(=O)c1cccc(O)c1[O-] ZINC000126557411 353250189 /nfs/dbraw/zinc/25/01/89/353250189.db2.gz AQRVQZSJIYMAKN-UHFFFAOYSA-N -1 3 235.283 2.136 10 30 BEEEHM N#CC=C([O-])c1ccccc1OC(F)F ZINC000019427836 181034817 /nfs/dbraw/zinc/03/48/17/181034817.db2.gz GNOQAQXIQNZMTM-UHFFFAOYSA-N -1 3 211.167 2.384 10 30 BEEEHM N#CCc1cc([O-])ccc1Br ZINC000083593230 181048177 /nfs/dbraw/zinc/04/81/77/181048177.db2.gz VZPKXBHIMFEPNJ-UHFFFAOYSA-N -1 3 212.046 2.221 10 30 BEEEHM N#Cc1ccc(F)c(-c2ccc([O-])cn2)c1 ZINC000065355770 181113064 /nfs/dbraw/zinc/11/30/64/181113064.db2.gz ZVABLJFUPCJOAK-UHFFFAOYSA-N -1 3 214.199 2.465 10 30 BEEEHM [O-]c1ccc2ccccc2c1/C=N\n1cnnc1 ZINC000000035468 183284618 /nfs/dbraw/zinc/28/46/18/183284618.db2.gz AHWSQQXCPSZAGS-APSNUPSMSA-N -1 3 238.250 2.019 10 30 BEEEHM Cc1ccc([O-])c(C(=O)NC2(C#N)CCCC2)c1 ZINC000040217102 384130891 /nfs/dbraw/zinc/13/08/91/384130891.db2.gz BHMPICYHDZXEJS-UHFFFAOYSA-N -1 3 244.294 2.267 10 30 BEEEHM CC(C)(C)/C(CSc1cccc[n+]1[O-])=N\[O-] ZINC000100014261 384608149 /nfs/dbraw/zinc/60/81/49/384608149.db2.gz QMLXRBZDLPJECC-XFXZXTDPSA-N -1 3 240.328 2.288 10 30 BEEEHM N#CCc1c([O-])cc(OC(F)(F)F)cc1F ZINC000575705393 384791583 /nfs/dbraw/zinc/79/15/83/384791583.db2.gz XQWROJNVSYKURL-UHFFFAOYSA-N -1 3 235.136 2.496 10 30 BEEEHM CCOc1cc([O-])c(C#N)c(OC(F)F)c1 ZINC000575657744 387043754 /nfs/dbraw/zinc/04/37/54/387043754.db2.gz VQMVUAHVYGMNEV-UHFFFAOYSA-N -1 3 229.182 2.264 10 30 BEEEHM N#CCc1cc(F)c(OC(F)F)cc1[O-] ZINC000575659432 387048171 /nfs/dbraw/zinc/04/81/71/387048171.db2.gz OGRZUMBNVOWJRG-UHFFFAOYSA-N -1 3 217.146 2.199 10 30 BEEEHM N#CCc1ccc(N)c(C(F)(F)F)c1[O-] ZINC000575719378 387425982 /nfs/dbraw/zinc/42/59/82/387425982.db2.gz SGEURMNHXPYKPI-UHFFFAOYSA-N -1 3 216.162 2.059 10 30 BEEEHM N#CCc1ccc([O-])c(C(F)(F)F)c1N ZINC000575718974 387429094 /nfs/dbraw/zinc/42/90/94/387429094.db2.gz LYWYLMNMBYZBPR-UHFFFAOYSA-N -1 3 216.162 2.059 10 30 BEEEHM C=C1CN(C(=O)c2cc([S-])cs2)C1 ZINC000575536466 387577094 /nfs/dbraw/zinc/57/70/94/387577094.db2.gz HGERMMRXFJKGNV-UHFFFAOYSA-N -1 3 211.311 2.049 10 30 BEEEHM CCc1cc(C#N)c([O-])c(OC(F)F)c1 ZINC000575654279 387897768 /nfs/dbraw/zinc/89/77/68/387897768.db2.gz XWXGQTGNZFEEAK-UHFFFAOYSA-N -1 3 213.183 2.428 10 30 BEEEHM C=CCN[C@@](C)(C(=O)[O-])c1ccccc1Cl ZINC000041731779 166406164 /nfs/dbraw/zinc/40/61/64/166406164.db2.gz ISXYHKFDEWOPKI-GFCCVEGCSA-N -1 3 239.702 2.415 10 30 BEEEHM C=CCCCN(C)Cc1ncccc1C(=O)[O-] ZINC000382542471 487545777 /nfs/dbraw/zinc/54/57/77/487545777.db2.gz VVTTXUZWOGBRJO-UHFFFAOYSA-N -1 3 234.299 2.178 10 30 BEEEHM C/C(=N\[O-])c1ccc(N2CCCCC2=O)cc1 ZINC000253388110 518468355 /nfs/dbraw/zinc/46/83/55/518468355.db2.gz QNRVQALPKDWRHR-GXDHUFHOSA-N -1 3 232.283 2.402 10 30 BEEEHM C=C(Cl)CNCc1cccc(F)c1[O-] ZINC000163182878 636188855 /nfs/dbraw/zinc/18/88/55/636188855.db2.gz HKEJEWPSDPJXTO-UHFFFAOYSA-N -1 3 215.655 2.373 10 30 BEEEHM Cc1ccc(/C(N)=N/[O-])c(C(F)(F)F)c1 ZINC000166103669 344524797 /nfs/dbraw/zinc/52/47/97/344524797.db2.gz HSNCBZWVXXXEEU-UHFFFAOYSA-N -1 3 218.178 2.108 10 30 BEEEHM N#CCc1c([O-])cccc1Br ZINC000238723029 345118641 /nfs/dbraw/zinc/11/86/41/345118641.db2.gz PZNTUHIUUYPMAC-UHFFFAOYSA-N -1 3 212.046 2.221 10 30 BEEEHM Cc1cccc([O-])c1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000599630219 349230272 /nfs/dbraw/zinc/23/02/72/349230272.db2.gz OWAVUHNWJFUESD-QWRGUYRKSA-N -1 3 244.294 2.123 10 30 BEEEHM C/C(=N\[O-])c1ccccc1OC[C@@H]1CCOC1 ZINC000103387639 188160814 /nfs/dbraw/zinc/16/08/14/188160814.db2.gz QZXLYUKFDQDTLV-ZTMOJVSCSA-N -1 3 235.283 2.300 10 30 BEEEHM NC(=S)NN=Cc1c([O-])ccc2ccccc21 ZINC000001905557 353831829 /nfs/dbraw/zinc/83/18/29/353831829.db2.gz INVDVNVYLCEPSF-UHFFFAOYSA-N -1 3 245.307 2.333 10 30 BEEEHM CCN([O-])C(=O)c1cc(Cl)nc(Cl)c1 ZINC000306564176 360443099 /nfs/dbraw/zinc/44/30/99/360443099.db2.gz DSAWXVLQFVLYBQ-UHFFFAOYSA-N -1 3 235.070 2.240 10 30 BEEEHM N#Cc1ccc(OC(F)(F)F)c([O-])c1 ZINC000238727752 361371754 /nfs/dbraw/zinc/37/17/54/361371754.db2.gz VZIFEZIMNKXXEQ-UHFFFAOYSA-N -1 3 203.119 2.162 10 30 BEEEHM S=C1S[C@@H]([S-])NN1c1ccccc1 ZINC000142008749 373088575 /nfs/dbraw/zinc/08/85/75/373088575.db2.gz PPWXQUGJCBBMSJ-SSDOTTSWSA-N -1 3 228.367 2.243 10 30 BEEEHM O=C(c1ccncc1)N([O-])Cc1ccccc1 ZINC000238853869 182688772 /nfs/dbraw/zinc/68/87/72/182688772.db2.gz LLPNQXUOEDNKGW-UHFFFAOYSA-N -1 3 228.251 2.113 10 30 BEEEHM CCCCOc1ccc(CC(=O)N(C)[O-])cc1 ZINC000028096255 168917638 /nfs/dbraw/zinc/91/76/38/168917638.db2.gz JGCLGKCTJPLHOR-UHFFFAOYSA-N -1 3 237.299 2.256 10 30 in-vivo BEEEHM CCC(=NNc1n[nH]c(=S)[n-]1)c1ccccc1 ZINC000005913959 384136645 /nfs/dbraw/zinc/13/66/45/384136645.db2.gz YKBMFNDTBFAGFI-LCYFTJDESA-N -1 3 247.327 2.320 10 30 BEEEHM O=CC[C@H]1CC(=O)c2c([O-])cccc2S1 ZINC000013736558 384753678 /nfs/dbraw/zinc/75/36/78/384753678.db2.gz LMAUFIVWQOTBKF-ZETCQYMHSA-N -1 3 222.265 2.028 10 30 BEEEHM N#CCc1c(F)c([O-])ccc1OC(F)(F)F ZINC000575703008 384763569 /nfs/dbraw/zinc/76/35/69/384763569.db2.gz CXMUKQBJTWPIGU-UHFFFAOYSA-N -1 3 235.136 2.496 10 30 BEEEHM CCOC(=O)c1c([O-])c(C(F)F)ccc1C#N ZINC000575387367 386947047 /nfs/dbraw/zinc/94/70/47/386947047.db2.gz CUVXTEOWGHOIBT-UHFFFAOYSA-N -1 3 241.193 2.378 10 30 BEEEHM COC(=O)c1cc(C(F)(F)F)cc(C#N)c1[O-] ZINC000575392236 386963089 /nfs/dbraw/zinc/96/30/89/386963089.db2.gz OYGLOJZAJZKLNL-UHFFFAOYSA-N -1 3 245.156 2.069 10 30 BEEEHM COC(=O)c1c([O-])c(C#N)ccc1C(F)(F)F ZINC000575391686 386964841 /nfs/dbraw/zinc/96/48/41/386964841.db2.gz FFXJPJZLQOQWCJ-UHFFFAOYSA-N -1 3 245.156 2.069 10 30 BEEEHM CCOc1cc(C#N)c([O-])cc1OC(F)F ZINC000575655420 387040138 /nfs/dbraw/zinc/04/01/38/387040138.db2.gz FBVGXADRDBFRCQ-UHFFFAOYSA-N -1 3 229.182 2.264 10 30 BEEEHM N#CCc1cc([O-])c(F)cc1OC(F)F ZINC000575659509 387047109 /nfs/dbraw/zinc/04/71/09/387047109.db2.gz PBMWOESUROZQSF-UHFFFAOYSA-N -1 3 217.146 2.199 10 30 BEEEHM N#CCc1c(F)cc([O-])cc1OC(F)F ZINC000575659298 387049585 /nfs/dbraw/zinc/04/95/85/387049585.db2.gz LWEMMMOYBLIWTC-UHFFFAOYSA-N -1 3 217.146 2.199 10 30 BEEEHM N#CCc1cc(OC(F)(F)F)c(F)cc1[O-] ZINC000575703886 387400615 /nfs/dbraw/zinc/40/06/15/387400615.db2.gz PXUAISUZUSZOBE-UHFFFAOYSA-N -1 3 235.136 2.496 10 30 BEEEHM N#CCc1cc([O-])cc(F)c1OC(F)(F)F ZINC000575704896 387409033 /nfs/dbraw/zinc/40/90/33/387409033.db2.gz REIFMVDREMTNPE-UHFFFAOYSA-N -1 3 235.136 2.496 10 30 BEEEHM CCc1c([O-])c(C#N)ccc1OC(F)F ZINC000575653380 387896802 /nfs/dbraw/zinc/89/68/02/387896802.db2.gz GDWIAQOKSBPBDD-UHFFFAOYSA-N -1 3 213.183 2.428 10 30 BEEEHM CCc1cc(C#N)cc(OC(F)F)c1[O-] ZINC000575654314 387897327 /nfs/dbraw/zinc/89/73/27/387897327.db2.gz YJGOLQQXGFCVFC-UHFFFAOYSA-N -1 3 213.183 2.428 10 30 BEEEHM NC(=O)c1ccccc1N=Cc1ccccc1[O-] ZINC000254293046 388635158 /nfs/dbraw/zinc/63/51/58/388635158.db2.gz QKIRYDVOAWCTIC-UHFFFAOYSA-N -1 3 240.262 2.242 10 30 BEEEHM Cc1nn(C)c(Oc2ccccc2)c1C=N[O-] ZINC000255962363 135097565 /nfs/dbraw/zinc/09/75/65/135097565.db2.gz AKGVMZJNWXUJBJ-UHFFFAOYSA-N -1 3 231.255 2.329 10 30 BEEEHM C=CCN(CC=C)C(=O)c1ccc([O-])cc1 ZINC000019836648 166331692 /nfs/dbraw/zinc/33/16/92/166331692.db2.gz VXAGPECEABMZCA-UHFFFAOYSA-N -1 3 217.268 2.206 10 30 BEEEHM C/C(=N\[O-])c1ccc(N2CCCCC2=O)cc1 ZINC000238855112 518468521 /nfs/dbraw/zinc/46/85/21/518468521.db2.gz QNRVQALPKDWRHR-UHFFFAOYSA-N -1 3 232.283 2.402 10 30 BEEEHM [O-]N=Cc1csc(Br)c1 ZINC000255004267 527643569 /nfs/dbraw/zinc/64/35/69/527643569.db2.gz WZEHQWLBOVYNNX-UHFFFAOYSA-N -1 3 206.064 2.319 10 30 BEEEHM CCCCCCCC(=O)Nc1nnc(OC)[n-]1 ZINC000126838315 590465162 /nfs/dbraw/zinc/46/51/62/590465162.db2.gz GKGQXDBALUKWFU-UHFFFAOYSA-N -1 3 240.307 2.112 10 30 BEEEHM CCCCCCCC(=O)Nc1n[n-]c(OC)n1 ZINC000126838315 590465165 /nfs/dbraw/zinc/46/51/65/590465165.db2.gz GKGQXDBALUKWFU-UHFFFAOYSA-N -1 3 240.307 2.112 10 30 BEEEHM CCCCCCCC(=O)Nc1nc(OC)n[n-]1 ZINC000126838315 590465167 /nfs/dbraw/zinc/46/51/67/590465167.db2.gz GKGQXDBALUKWFU-UHFFFAOYSA-N -1 3 240.307 2.112 10 30 BEEEHM N#C[C@H]1CCC[C@@H]1NCc1cccc(F)c1[O-] ZINC000158764068 632484807 /nfs/dbraw/zinc/48/48/07/632484807.db2.gz LDMBZHJBXCYIPK-SKDRFNHKSA-N -1 3 234.274 2.313 10 30 BEEEHM C#C[C@@H]1CCCN(Cc2cc(C(=O)[O-])oc2C)C1 ZINC000692337118 976425228 /nfs/dbraw/zinc/42/52/28/976425228.db2.gz XQFBZNSEQIDZRY-LLVKDONJSA-N -1 3 247.294 2.131 10 30 BEEEHM C#CC1CCN([C@@H](C)c2ccc(C(=O)[O-])o2)CC1 ZINC000709600928 977462087 /nfs/dbraw/zinc/46/20/87/977462087.db2.gz NUNJLVYIIIDYJK-JTQLQIEISA-N -1 3 247.294 2.384 10 30 BEEEHM CCCCC[C@H]1CC(=O)C=C([O-])[C@H]1C(=O)OC ZINC000003944873 342739648 /nfs/dbraw/zinc/73/96/48/342739648.db2.gz FETWVVHGLAIOOR-CABZTGNLSA-N -1 3 240.299 2.387 10 30 BEEEHM CCCCC[C@H]1CC([O-])=CC(=O)[C@H]1C(=O)OC ZINC000003944873 342739649 /nfs/dbraw/zinc/73/96/49/342739649.db2.gz FETWVVHGLAIOOR-CABZTGNLSA-N -1 3 240.299 2.387 10 30 BEEEHM C=CCc1c(C)c([O-])cc(O)c1C(=O)OCC ZINC000218024806 342868205 /nfs/dbraw/zinc/86/82/05/342868205.db2.gz KOKJKYQOSSPVEQ-UHFFFAOYSA-N -1 3 236.267 2.311 10 30 BEEEHM C/C(=N\[O-])c1cnc(-c2cccnc2)s1 ZINC000145100208 345929719 /nfs/dbraw/zinc/92/97/19/345929719.db2.gz PNRROOAFZALIBL-NTUHNPAUSA-N -1 3 219.269 2.403 10 30 BEEEHM C#CCNCc1cc(Cl)cc(Cl)c1[O-] ZINC000019875593 187370162 /nfs/dbraw/zinc/37/01/62/187370162.db2.gz WTPRYKPXNPHUNH-UHFFFAOYSA-N -1 3 230.094 2.422 10 30 BEEEHM C=C(C)CN(CC)C(=O)c1ccc([O-])cc1 ZINC000019839073 187370733 /nfs/dbraw/zinc/37/07/33/187370733.db2.gz YLCKQCFFWFANIM-UHFFFAOYSA-N -1 3 219.284 2.430 10 30 BEEEHM N#C[C@@H]1CCC[C@@H]1NCc1ccccc1[O-] ZINC000061891173 181060076 /nfs/dbraw/zinc/06/00/76/181060076.db2.gz PMRZGBVDLBZINX-JQWIXIFHSA-N -1 3 216.284 2.174 10 30 BEEEHM N#C[C@H]1CCC[C@H]1NCc1ccccc1[O-] ZINC000061891170 181070031 /nfs/dbraw/zinc/07/00/31/181070031.db2.gz PMRZGBVDLBZINX-ZYHUDNBSSA-N -1 3 216.284 2.174 10 30 BEEEHM N/C(=N/[O-])c1cc(Cl)sc1Cl ZINC000306233936 359395487 /nfs/dbraw/zinc/39/54/87/359395487.db2.gz MTHUASKVZLMABY-UHFFFAOYSA-N -1 3 211.073 2.149 10 30 BEEEHM CCOC(=O)C(=C[O-])c1ccc(Cl)cc1 ZINC000039414614 360613651 /nfs/dbraw/zinc/61/36/51/360613651.db2.gz XAAPLYUHKZIFDM-SNVBAGLBSA-N -1 3 226.659 2.186 10 30 BEEEHM N#CCc1cc([O-])cc(Br)c1 ZINC000238727227 361371993 /nfs/dbraw/zinc/37/19/93/361371993.db2.gz LYFRXUQBJPYGRS-UHFFFAOYSA-N -1 3 212.046 2.221 10 30 BEEEHM CC#CCNCc1cccc(Cl)c1[O-] ZINC000162731921 371835009 /nfs/dbraw/zinc/83/50/09/371835009.db2.gz RXEZZPMVXQYRQF-UHFFFAOYSA-N -1 3 209.676 2.159 10 30 BEEEHM CCCNC(=O)Nc1cccc(/C(C)=N/[O-])c1 ZINC000020257417 169239821 /nfs/dbraw/zinc/23/98/21/169239821.db2.gz KIFBRVULXVYMJN-OQLLNIDSSA-N -1 3 235.287 2.416 10 30 BEEEHM O=C(C=C([O-])C=Cc1ccco1)C(F)F ZINC000100316294 384634479 /nfs/dbraw/zinc/63/44/79/384634479.db2.gz HCXRHKBNYQZIMR-ONEGZZNKSA-N -1 3 214.167 2.086 10 30 BEEEHM COc1cc([O-])c(CC#N)c(Br)c1 ZINC000575692173 384646466 /nfs/dbraw/zinc/64/64/66/384646466.db2.gz DTSIWZWFDQIIRN-UHFFFAOYSA-N -1 3 242.072 2.229 10 30 BEEEHM COc1cc(Br)cc([O-])c1CC#N ZINC000575692858 384650540 /nfs/dbraw/zinc/65/05/40/384650540.db2.gz NWEOELFGDISICZ-UHFFFAOYSA-N -1 3 242.072 2.229 10 30 BEEEHM COC(=O)c1cc(C(F)(F)F)c(C#N)cc1[O-] ZINC000575392048 386963498 /nfs/dbraw/zinc/96/34/98/386963498.db2.gz NCZILXGSZIKRBI-UHFFFAOYSA-N -1 3 245.156 2.069 10 30 BEEEHM CCOC(=O)c1cc(C(F)F)c(C#N)cc1[O-] ZINC000575387471 386949249 /nfs/dbraw/zinc/94/92/49/386949249.db2.gz IRRGAPLRNOPSMR-UHFFFAOYSA-N -1 3 241.193 2.378 10 30 BEEEHM N#Cc1cc([O-])cc(OC(F)F)c1F ZINC000575658329 387045826 /nfs/dbraw/zinc/04/58/26/387045826.db2.gz FSAGWGVKGDOJAT-UHFFFAOYSA-N -1 3 203.119 2.004 10 30 BEEEHM N#CCc1cc(F)cc([O-])c1OC(F)F ZINC000575659883 387052921 /nfs/dbraw/zinc/05/29/21/387052921.db2.gz UEPZPCSXGSXCIA-UHFFFAOYSA-N -1 3 217.146 2.199 10 30 BEEEHM N#CCc1cc(F)c([O-])cc1OC(F)F ZINC000575660403 387054262 /nfs/dbraw/zinc/05/42/62/387054262.db2.gz ZBXRVJCOKPFOLC-UHFFFAOYSA-N -1 3 217.146 2.199 10 30 BEEEHM COc1cc([O-])c(Br)c(CC#N)c1 ZINC000575693340 387382458 /nfs/dbraw/zinc/38/24/58/387382458.db2.gz ZKQQZPVOXDJLOB-UHFFFAOYSA-N -1 3 242.072 2.229 10 30 BEEEHM N#CCc1cc(OC(F)(F)F)cc([O-])c1F ZINC000575704225 387400302 /nfs/dbraw/zinc/40/03/02/387400302.db2.gz MKFAACYTEFVBFU-UHFFFAOYSA-N -1 3 235.136 2.496 10 30 BEEEHM Cc1ccc([O-])c(C(=O)N[C@H]2CCC[C@@H]2C#N)c1 ZINC000061888888 387848626 /nfs/dbraw/zinc/84/86/26/387848626.db2.gz KIJWIVRDFXRVQH-PWSUYJOCSA-N -1 3 244.294 2.123 10 30 BEEEHM CCc1cc([O-])c(C#N)c(OC(F)F)c1 ZINC000575653770 387895895 /nfs/dbraw/zinc/89/58/95/387895895.db2.gz NZJQHTCLBFKYAC-UHFFFAOYSA-N -1 3 213.183 2.428 10 30 BEEEHM CCN=C(C)Nc1ccccc1C(=O)[O-] ZINC000039086958 167862533 /nfs/dbraw/zinc/86/25/33/167862533.db2.gz OAEWWANCARDTKK-UHFFFAOYSA-N -1 3 206.245 2.235 10 30 BEEEHM O=C(/C=C/c1ncc[nH]1)c1cccc([O-])c1 ZINC000137278068 592164305 /nfs/dbraw/zinc/16/43/05/592164305.db2.gz TYDQSJIYEFMIBK-SNAWJCMRSA-N -1 3 214.224 2.011 10 30 BEEEHM C#C[C@H]1CCCN([C@H](C)c2ccc(C(=O)[O-])o2)C1 ZINC000692336363 976423641 /nfs/dbraw/zinc/42/36/41/976423641.db2.gz ODAGCQSYKSFQDZ-MNOVXSKESA-N -1 3 247.294 2.384 10 30 BEEEHM Cc1cc(Cl)c2c(c1[O-])C(=O)C=CC2=O ZINC000028871733 178061700 /nfs/dbraw/zinc/06/17/00/178061700.db2.gz OHWBXTRBALBLEK-UHFFFAOYSA-N -1 3 222.627 2.289 10 30 BEEEHM Cc1cc([N-]C(=O)[C@H](C#N)c2ccccc2)on1 ZINC000061613967 178146384 /nfs/dbraw/zinc/14/63/84/178146384.db2.gz MIWPDYXZVOVIQE-LLVKDONJSA-N -1 3 241.250 2.229 10 30 BEEEHM Cc1cc(=S)n(-c2ccc(C#N)cc2)[n-]1 ZINC000052305259 178218239 /nfs/dbraw/zinc/21/82/39/178218239.db2.gz LZMAJWIUGVJMDN-UHFFFAOYSA-N -1 3 215.281 2.341 10 30 BEEEHM Cc1cc2c(C)[n-]c(=O)nc2c(C#N)c1C ZINC000027867617 178277958 /nfs/dbraw/zinc/27/79/58/178277958.db2.gz OHWQQZBGPFSOSC-UHFFFAOYSA-N -1 3 213.240 2.132 10 30 BEEEHM CCCCC[C@@H]1CC(=O)C=C([O-])[C@@H]1C(=O)OC ZINC000003944870 342739780 /nfs/dbraw/zinc/73/97/80/342739780.db2.gz FETWVVHGLAIOOR-BXKDBHETSA-N -1 3 240.299 2.387 10 30 BEEEHM CCCCC[C@@H]1CC([O-])=CC(=O)[C@@H]1C(=O)OC ZINC000003944870 342739781 /nfs/dbraw/zinc/73/97/81/342739781.db2.gz FETWVVHGLAIOOR-BXKDBHETSA-N -1 3 240.299 2.387 10 30 BEEEHM C#CCN[C@]1(C(=O)[O-])CCCC[C@@H]1C(C)(C)C ZINC000041730607 166192279 /nfs/dbraw/zinc/19/22/79/166192279.db2.gz YZLXNNNZIXSCAJ-BXUZGUMPSA-N -1 3 237.343 2.269 10 30 BEEEHM C/C(=N\[O-])c1cccc(NC(=O)C2CC2)c1 ZINC000019513929 188107738 /nfs/dbraw/zinc/10/77/38/188107738.db2.gz IHGQUZOTXWUHFF-RIYZIHGNSA-N -1 3 218.256 2.233 10 30 BEEEHM Cc1cc(C(F)(F)F)ccc1C(N)=N[O-] ZINC000584595024 358251994 /nfs/dbraw/zinc/25/19/94/358251994.db2.gz SROXQWNJCYCGDB-UHFFFAOYSA-N -1 3 218.178 2.108 10 30 BEEEHM CC/C(=N/N)c1cc(Br)ccc1[O-] ZINC000306362822 359696631 /nfs/dbraw/zinc/69/66/31/359696631.db2.gz VCGYAROXVSHHPZ-WQLSENKSSA-N -1 3 243.104 2.228 10 30 BEEEHM C=CC[C@H]1CCN(Cc2ncccc2C(=O)[O-])C1 ZINC000629366635 361014292 /nfs/dbraw/zinc/01/42/92/361014292.db2.gz QGOKYFVCVWAMGE-NSHDSACASA-N -1 3 246.310 2.178 10 30 BEEEHM O=c1c(Cl)c(Cl)c([O-])c2[nH]cccc1-2 ZINC000036644032 182713909 /nfs/dbraw/zinc/71/39/09/182713909.db2.gz YCIBHRIVISVNHJ-VIFPVBQESA-N -1 3 230.050 2.001 10 30 BEEEHM [O-]c1ccccc1C=NNc1ccccn1 ZINC000004421388 183300762 /nfs/dbraw/zinc/30/07/62/183300762.db2.gz VZOPTEASQLBLJX-NTEUORMPSA-N -1 3 213.240 2.233 10 30 BEEEHM Cc1cc([O-])cc(C#N)c1Br ZINC000260266271 385789304 /nfs/dbraw/zinc/78/93/04/385789304.db2.gz WSYAXNFXURWZHB-UHFFFAOYSA-N -1 3 212.046 2.335 10 30 BEEEHM CCOC(=O)c1c([O-])c(C#N)ccc1C(F)F ZINC000575387581 386949692 /nfs/dbraw/zinc/94/96/92/386949692.db2.gz JPHJCBIOHVRMLQ-UHFFFAOYSA-N -1 3 241.193 2.378 10 30 BEEEHM N#CCc1cc(C(F)(F)F)c([O-])cc1N ZINC000575719605 387439916 /nfs/dbraw/zinc/43/99/16/387439916.db2.gz VOBQIQMTZWKJRB-UHFFFAOYSA-N -1 3 216.162 2.059 10 30 BEEEHM Cc1ccc([O-])c(C(=O)N[C@H]2CCC[C@H]2C#N)c1 ZINC000061888890 387848930 /nfs/dbraw/zinc/84/89/30/387848930.db2.gz KIJWIVRDFXRVQH-JQWIXIFHSA-N -1 3 244.294 2.123 10 30 BEEEHM CCc1cc(OC(F)F)cc(C#N)c1[O-] ZINC000575653421 387895782 /nfs/dbraw/zinc/89/57/82/387895782.db2.gz GVYXFJOUAYXQMW-UHFFFAOYSA-N -1 3 213.183 2.428 10 30 BEEEHM CCc1cc(C#N)cc([O-])c1OC(F)F ZINC000575653358 387896030 /nfs/dbraw/zinc/89/60/30/387896030.db2.gz FRVUEHMRDSPPMO-UHFFFAOYSA-N -1 3 213.183 2.428 10 30 BEEEHM CCc1cc(OC(F)F)cc([O-])c1C#N ZINC000575653494 387896278 /nfs/dbraw/zinc/89/62/78/387896278.db2.gz JOFRIKUNQZMDSU-UHFFFAOYSA-N -1 3 213.183 2.428 10 30 BEEEHM NC(=O)c1ccccc1N=Cc1cccc([O-])c1 ZINC000254517175 388813765 /nfs/dbraw/zinc/81/37/65/388813765.db2.gz PESOSUFSXBILOI-UHFFFAOYSA-N -1 3 240.262 2.242 10 30 BEEEHM N#CCc1cccc([O-])c1Br ZINC000238723951 397960848 /nfs/dbraw/zinc/96/08/48/397960848.db2.gz VMXQUUCSHWCZHR-UHFFFAOYSA-N -1 3 212.046 2.221 10 30 BEEEHM N#C[C@@H]1CCC[C@@H]1NCc1cccc(F)c1[O-] ZINC000158764353 632484975 /nfs/dbraw/zinc/48/49/75/632484975.db2.gz LDMBZHJBXCYIPK-CABZTGNLSA-N -1 3 234.274 2.313 10 30 BEEEHM CC(=O)N([O-])CCCCc1ccccc1 ZINC000028219893 639473765 /nfs/dbraw/zinc/47/37/65/639473765.db2.gz SAKNCMBJPGOGFI-UHFFFAOYSA-N -1 3 207.273 2.247 10 30 BEEEHM N#C[C@H]1CCC[C@H]1NCc1ccc([O-])c(F)c1 ZINC000224396019 640615747 /nfs/dbraw/zinc/61/57/47/640615747.db2.gz JLYMYBWKVTZEKH-ZYHUDNBSSA-N -1 3 234.274 2.313 10 30 BEEEHM C=C(Cl)CN1CCC[C@](CC)(C(=O)[O-])C1 ZINC000062877487 641103398 /nfs/dbraw/zinc/10/33/98/641103398.db2.gz UCWXOPCLNMNHQG-NSHDSACASA-N -1 3 231.723 2.316 10 30 BEEEHM C=C(Cl)CN1CCC[C@@](CC)(C(=O)[O-])C1 ZINC000062877488 641104064 /nfs/dbraw/zinc/10/40/64/641104064.db2.gz UCWXOPCLNMNHQG-LLVKDONJSA-N -1 3 231.723 2.316 10 30 BEEEHM C#C[C@H]1CCCN([C@@H](C)c2ccc(C(=O)[O-])o2)C1 ZINC000692336364 976423123 /nfs/dbraw/zinc/42/31/23/976423123.db2.gz ODAGCQSYKSFQDZ-QWRGUYRKSA-N -1 3 247.294 2.384 10 30 BEEEHM C#CC1CCN([C@H](C)c2ccc(C(=O)[O-])o2)CC1 ZINC000709600930 977461694 /nfs/dbraw/zinc/46/16/94/977461694.db2.gz NUNJLVYIIIDYJK-SNVBAGLBSA-N -1 3 247.294 2.384 10 30 BEEEHM Cc1cc(Cl)cc(C)c1OC/C(N)=N/[O-] ZINC000019504332 178063651 /nfs/dbraw/zinc/06/36/51/178063651.db2.gz HLUAVQDVEYYNNQ-UHFFFAOYSA-N -1 3 228.679 2.082 10 30 BEEEHM CCO[C@@H](/C(N)=N/[O-])c1ccc(Cl)cc1 ZINC000005650863 342767929 /nfs/dbraw/zinc/76/79/29/342767929.db2.gz UGPIQQHRWONTHJ-SECBINFHSA-N -1 3 228.679 2.164 10 30 BEEEHM O=C(CCCCCCc1ccccc1)C(=O)N[O-] ZINC000138507605 345772151 /nfs/dbraw/zinc/77/21/51/345772151.db2.gz JOVMQDOHQVHRGC-UHFFFAOYSA-N -1 3 249.310 2.254 10 30 BEEEHM CN([O-])C(=O)c1ccc(F)cc1Br ZINC000307235650 351711453 /nfs/dbraw/zinc/71/14/53/351711453.db2.gz GKTSBBJKBRSJPK-UHFFFAOYSA-N -1 3 248.051 2.049 10 30 BEEEHM C/C(=N/[O-])c1ccc2nc(N)sc2c1 ZINC000100299663 188223846 /nfs/dbraw/zinc/22/38/46/188223846.db2.gz ZQTZTDPTMOJPDU-XGICHPGQSA-N -1 3 207.258 2.077 10 30 BEEEHM Fc1ccccc1C=NNc1n[nH]c(=S)[n-]1 ZINC000006335736 181010866 /nfs/dbraw/zinc/01/08/66/181010866.db2.gz XESLKFWPCZBOEY-VZUCSPMQSA-N -1 3 237.263 2.052 10 30 BEEEHM C#Cc1ccccc1[N-]S(=O)(=O)CCCC ZINC000675078683 538516607 /nfs/dbraw/zinc/51/66/07/538516607.db2.gz ISDPCSVZRKEMRX-UHFFFAOYSA-N -1 3 237.324 2.210 10 30 BEEEHM CN([O-])C(=O)c1ccc(Br)cc1F ZINC000306575888 360464946 /nfs/dbraw/zinc/46/49/46/360464946.db2.gz JZNMGPRBJJVFRT-UHFFFAOYSA-N -1 3 248.051 2.049 10 30 BEEEHM NC/C(=N/[O-])c1ccc(Cl)cc1Cl ZINC000013111327 181325011 /nfs/dbraw/zinc/32/50/11/181325011.db2.gz WZMBYOQGGHDOSI-WQLSENKSSA-N -1 3 219.071 2.130 10 30 BEEEHM O=C(CSc1ccc2ccccc2c1)N[O-] ZINC000028357674 182009330 /nfs/dbraw/zinc/00/93/30/182009330.db2.gz GNDJOJQVOFQQBM-UHFFFAOYSA-N -1 3 233.292 2.437 10 30 in-vivo BEEEHM [N-]=[N+]=Nc1cccc(Cl)c1-c1nnn[n-]1 ZINC000047844166 384467815 /nfs/dbraw/zinc/46/78/15/384467815.db2.gz NCDDDDHHUCILSM-UHFFFAOYSA-N -1 3 221.611 2.462 10 30 BEEEHM N#CC=C([O-])c1ccc(OC(F)F)cc1 ZINC000019472210 384524759 /nfs/dbraw/zinc/52/47/59/384524759.db2.gz JDPFZHZAERTCDV-UHFFFAOYSA-N -1 3 211.167 2.384 10 30 BEEEHM N#CCc1c(C#N)cc([O-])cc1C(F)F ZINC000575642521 386578460 /nfs/dbraw/zinc/57/84/60/386578460.db2.gz CKXWLKJYBYKQQB-UHFFFAOYSA-N -1 3 208.167 2.268 10 30 BEEEHM CCOc1cc(C#N)cc([O-])c1OC(F)F ZINC000575655587 387039821 /nfs/dbraw/zinc/03/98/21/387039821.db2.gz FTPUPLYXOHYAFV-UHFFFAOYSA-N -1 3 229.182 2.264 10 30 BEEEHM CCOc1cc(OC(F)F)cc([O-])c1C#N ZINC000575657702 387044432 /nfs/dbraw/zinc/04/44/32/387044432.db2.gz VAGKWRMIEAQENR-UHFFFAOYSA-N -1 3 229.182 2.264 10 30 BEEEHM N#CCc1ccc([O-])c(OC(F)(F)F)c1F ZINC000575703017 387398217 /nfs/dbraw/zinc/39/82/17/387398217.db2.gz DLRFFTJHHIVZTM-UHFFFAOYSA-N -1 3 235.136 2.496 10 30 BEEEHM CCc1c(C#N)cc([O-])cc1OC(F)F ZINC000575653263 387894120 /nfs/dbraw/zinc/89/41/20/387894120.db2.gz CUAKRHGZTDPZFA-UHFFFAOYSA-N -1 3 213.183 2.428 10 30 BEEEHM CCOC(=O)Nc1ccc(/C(C)=N/[O-])cc1 ZINC000019485127 170243750 /nfs/dbraw/zinc/24/37/50/170243750.db2.gz ZAYCVCJOLSCXLT-MDWZMJQESA-N -1 3 222.244 2.453 10 30 BEEEHM CCOc1ccc(C=N[O-])cc1OCC ZINC000250516339 644761649 /nfs/dbraw/zinc/76/16/49/644761649.db2.gz OFCAPZRZWWAZEC-UHFFFAOYSA-N -1 3 209.245 2.292 10 30 BEEEHM C#CCN(Cc1ccc(C(=O)[O-])s1)C(C)C ZINC000708469190 954998941 /nfs/dbraw/zinc/99/89/41/954998941.db2.gz MEMPKIZDDFUTMB-UHFFFAOYSA-N -1 3 237.324 2.290 10 30 BEEEHM CC(=N[N-]c1nc(C)cs1)c1ccccn1 ZINC000096914499 344073007 /nfs/dbraw/zinc/07/30/07/344073007.db2.gz FTIBVIJLMWPTEQ-NTEUORMPSA-N -1 3 232.312 2.105 10 30 BEEEHM CC(C)Cc1ccc(CC(=O)N(C)[O-])cc1 ZINC000026248676 344132053 /nfs/dbraw/zinc/13/20/53/344132053.db2.gz JGCRJXZVXWNIEL-UHFFFAOYSA-N -1 3 221.300 2.275 10 30 BEEEHM N#Cc1cccc([O-])c1OC(F)(F)F ZINC000238723390 345120583 /nfs/dbraw/zinc/12/05/83/345120583.db2.gz HLYBXZLHRWNZAP-UHFFFAOYSA-N -1 3 203.119 2.162 10 30 BEEEHM N#CCc1ccc(C(F)(F)F)c([O-])c1 ZINC000238684589 345109212 /nfs/dbraw/zinc/10/92/12/345109212.db2.gz RUEWNVBXZLNPBE-UHFFFAOYSA-N -1 3 201.147 2.477 10 30 BEEEHM C=CCc1cc(C(=O)OC)c(O)c(CC=C)c1[O-] ZINC000034485814 345835885 /nfs/dbraw/zinc/83/58/85/345835885.db2.gz NUXPLDBYCVWLMF-UHFFFAOYSA-N -1 3 248.278 2.341 10 30 BEEEHM [O-]/N=C(\CCn1ccnc1)c1ccccc1 ZINC000169512068 346764096 /nfs/dbraw/zinc/76/40/96/346764096.db2.gz BWTGLMHXBMPCBS-WYMLVPIESA-N -1 3 215.256 2.152 10 30 BEEEHM CC(=O)N([O-])c1cccc(C(F)(F)F)c1 ZINC000196414880 347879668 /nfs/dbraw/zinc/87/96/68/347879668.db2.gz GXACYMVEWZUHAC-UHFFFAOYSA-N -1 3 219.162 2.448 10 30 BEEEHM Cc1cccc([O-])c1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000599630218 349230691 /nfs/dbraw/zinc/23/06/91/349230691.db2.gz OWAVUHNWJFUESD-MNOVXSKESA-N -1 3 244.294 2.123 10 30 BEEEHM Cc1cccc([O-])c1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000599630220 349230868 /nfs/dbraw/zinc/23/08/68/349230868.db2.gz OWAVUHNWJFUESD-WDEREUQCSA-N -1 3 244.294 2.123 10 30 BEEEHM CC(C)(C)[S@@](=O)/N=C/c1ccccc1[O-] ZINC000382597911 350892094 /nfs/dbraw/zinc/89/20/94/350892094.db2.gz MOWIZXKSUZMFEG-INDWDQIESA-N -1 3 225.313 2.273 10 30 BEEEHM C#Cc1csc(-c2ccccc2[O-])n1 ZINC000159719471 350979460 /nfs/dbraw/zinc/97/94/60/350979460.db2.gz QMPQGCJFBWUGDV-UHFFFAOYSA-N -1 3 201.250 2.497 10 30 BEEEHM CC(C)c1cc(C(=O)N(C)[O-])cc(Cl)n1 ZINC000307445046 352601317 /nfs/dbraw/zinc/60/13/17/352601317.db2.gz FDPXMXUDYDVXET-UHFFFAOYSA-N -1 3 228.679 2.320 10 30 BEEEHM CO/N=C/c1cc([O-])ccc1Br ZINC000307724455 353112179 /nfs/dbraw/zinc/11/21/79/353112179.db2.gz YGEYZEMQLVQEIK-BJMVGYQFSA-N -1 3 230.061 2.135 10 30 BEEEHM C/C(=N\[O-])c1cccc(OC[C@H]2CCOC2)c1 ZINC000103387740 188160269 /nfs/dbraw/zinc/16/02/69/188160269.db2.gz KQUZCBNKJVAUHD-IWQAVIMZSA-N -1 3 235.283 2.300 10 30 BEEEHM COc1ccc(C=N[O-])cc1Br ZINC000252364641 363230518 /nfs/dbraw/zinc/23/05/18/363230518.db2.gz PLVAXUFKSBKJPC-UHFFFAOYSA-N -1 3 230.061 2.266 10 30 BEEEHM C=C(Cl)CN1CCCC(C)(C)[C@H]1C(=O)[O-] ZINC000232801636 353508181 /nfs/dbraw/zinc/50/81/81/353508181.db2.gz GDEKMCSLQHUXDE-SECBINFHSA-N -1 3 231.723 2.314 10 30 BEEEHM N#C[C@H]1CCC[C@@H]1NCc1ccccc1[O-] ZINC000061891171 181069275 /nfs/dbraw/zinc/06/92/75/181069275.db2.gz PMRZGBVDLBZINX-PWSUYJOCSA-N -1 3 216.284 2.174 10 30 BEEEHM C#Cc1cc(Br)c([O-])c(OC)c1 ZINC000130598986 363436018 /nfs/dbraw/zinc/43/60/18/363436018.db2.gz CVRDRYFFCUCMTJ-UHFFFAOYSA-N -1 3 227.057 2.145 10 30 BEEEHM CC(C)(C)OC(=O)C#Cc1c([O-])cccc1F ZINC000675079013 538517490 /nfs/dbraw/zinc/51/74/90/538517490.db2.gz PCKVYKRCDNRGJU-UHFFFAOYSA-N -1 3 236.242 2.225 10 30 BEEEHM C=CCc1c([O-])cc(OC)cc1C(=O)OCC ZINC000584597597 358255408 /nfs/dbraw/zinc/25/54/08/358255408.db2.gz CMAGKUBHYINCSG-UHFFFAOYSA-N -1 3 236.267 2.306 10 30 BEEEHM N#CCc1ccc(C(F)(F)F)cc1[O-] ZINC000038761970 372756183 /nfs/dbraw/zinc/75/61/83/372756183.db2.gz VRRUKLYJQWSYBO-UHFFFAOYSA-N -1 3 201.147 2.477 10 30 BEEEHM COC(=O)c1c([O-])ccc2cc(C#N)ccc21 ZINC000082293720 384098912 /nfs/dbraw/zinc/09/89/12/384098912.db2.gz GEBDCLJTFZSURF-UHFFFAOYSA-N -1 3 227.219 2.204 10 30 BEEEHM N#CCc1c([O-])cc(F)cc1OC(F)F ZINC000575659896 384405570 /nfs/dbraw/zinc/40/55/70/384405570.db2.gz UVEBSWVFOQVMIX-UHFFFAOYSA-N -1 3 217.146 2.199 10 30 BEEEHM N#CCc1cc(F)c([O-])c(OC(F)F)c1 ZINC000575660449 384409412 /nfs/dbraw/zinc/40/94/12/384409412.db2.gz ZSLXDOBVXNWIAF-UHFFFAOYSA-N -1 3 217.146 2.199 10 30 BEEEHM N#CCc1cc(F)cc(OC(F)(F)F)c1[O-] ZINC000575704883 384790210 /nfs/dbraw/zinc/79/02/10/384790210.db2.gz QTLHXPVMHBACRG-UHFFFAOYSA-N -1 3 235.136 2.496 10 30 BEEEHM Cc1cnnc(C)c1-c1ccc([O-])cc1C#N ZINC000584598751 385463964 /nfs/dbraw/zinc/46/39/64/385463964.db2.gz RLBMHAJHPJOEPS-UHFFFAOYSA-N -1 3 225.251 2.338 10 30 BEEEHM CCOc1cc(C#N)c(OC(F)F)cc1[O-] ZINC000575655858 387041114 /nfs/dbraw/zinc/04/11/14/387041114.db2.gz JABCPNZHACJFJI-UHFFFAOYSA-N -1 3 229.182 2.264 10 30 BEEEHM CCOc1cc([O-])cc(C#N)c1OC(F)F ZINC000575657725 387044678 /nfs/dbraw/zinc/04/46/78/387044678.db2.gz VMTQYPJAYQCPFC-UHFFFAOYSA-N -1 3 229.182 2.264 10 30 BEEEHM CCOc1cc([O-])c(C#N)cc1OC(F)F ZINC000575657390 387045923 /nfs/dbraw/zinc/04/59/23/387045923.db2.gz UNMFBIIJNVBYSY-UHFFFAOYSA-N -1 3 229.182 2.264 10 30 BEEEHM CCc1cc([O-])c(C#N)cc1OC(F)F ZINC000575653549 387896837 /nfs/dbraw/zinc/89/68/37/387896837.db2.gz JXTMVVCHLWXNMJ-UHFFFAOYSA-N -1 3 213.183 2.428 10 30 BEEEHM CC(C)Oc1ccc([C@@H](C)C(=O)N(C)[O-])cc1 ZINC000026254187 167299139 /nfs/dbraw/zinc/29/91/39/167299139.db2.gz HINIMWBPFIPRGS-SNVBAGLBSA-N -1 3 237.299 2.425 10 30 BEEEHM N#C[C@@H]1CCC[C@H]1NCc1cccc(F)c1[O-] ZINC000158764204 632485693 /nfs/dbraw/zinc/48/56/93/632485693.db2.gz LDMBZHJBXCYIPK-JOYOIKCWSA-N -1 3 234.274 2.313 10 30 BEEEHM N#C[C@@H]1CCC[C@H]1NCc1ccc([O-])c(F)c1 ZINC000224395967 640615310 /nfs/dbraw/zinc/61/53/10/640615310.db2.gz JLYMYBWKVTZEKH-CMPLNLGQSA-N -1 3 234.274 2.313 10 30 BEEEHM N#CC1(CN2CCCC[C@H]2CCC(=O)[O-])CC1 ZINC000709472252 955009647 /nfs/dbraw/zinc/00/96/47/955009647.db2.gz OXNDLDKKBCCFDB-NSHDSACASA-N -1 3 236.315 2.009 10 30 BEEEHM C#C[C@@H](NCc1ccoc1C(=O)[O-])C(C)(C)C ZINC000702278793 977075806 /nfs/dbraw/zinc/07/58/06/977075806.db2.gz YCLNEZOUKDOMAR-SNVBAGLBSA-N -1 3 235.283 2.115 10 30 BEEEHM CC#CCCNC(=O)c1cc([S-])cs1 ZINC000232457848 398181805 /nfs/dbraw/zinc/18/18/05/398181805.db2.gz CWADJDOCAKUJMC-UHFFFAOYSA-N -1 3 225.338 2.180 10 30 BEEEHM Cc1cc([N-]C(=O)[C@@H](C#N)c2ccccc2)on1 ZINC000061613966 178143309 /nfs/dbraw/zinc/14/33/09/178143309.db2.gz MIWPDYXZVOVIQE-NSHDSACASA-N -1 3 241.250 2.229 10 30 BEEEHM CC(C)(C)/C(CSc1cccc[n+]1[O-])=N/[O-] ZINC000000159526 342678076 /nfs/dbraw/zinc/67/80/76/342678076.db2.gz QMLXRBZDLPJECC-FMIVXFBMSA-N -1 3 240.328 2.288 10 30 BEEEHM Cc1ccc(SCCCC(=O)N[O-])cc1 ZINC000145969231 342764526 /nfs/dbraw/zinc/76/45/26/342764526.db2.gz ZCPZAOHXJJKUPD-UHFFFAOYSA-N -1 3 225.313 2.373 10 30 BEEEHM C=CCc1c([O-])c(C(C)=O)ccc1OC(C)=O ZINC000217612437 342865504 /nfs/dbraw/zinc/86/55/04/342865504.db2.gz FRWVTEZAYVUKJV-UHFFFAOYSA-N -1 3 234.251 2.249 10 30 BEEEHM C/C(=N\[O-])c1cccc(NC(=O)[C@H]2C[C@@H]2C)c1 ZINC000019506153 188108008 /nfs/dbraw/zinc/10/80/08/188108008.db2.gz QKUDBRHQPITISC-JAFATYBOSA-N -1 3 232.283 2.479 10 30 BEEEHM N#Cc1cc(-c2ccc(CO)cc2)ccc1[O-] ZINC000065341337 181081037 /nfs/dbraw/zinc/08/10/37/181081037.db2.gz YZUQUTJSJGDQNL-UHFFFAOYSA-N -1 3 225.247 2.423 10 30 BEEEHM N/C(=N\[O-])c1ccccc1COCc1ccco1 ZINC000019488649 181181758 /nfs/dbraw/zinc/18/17/58/181181758.db2.gz JFHNQYHJZISNBY-UHFFFAOYSA-N -1 3 246.266 2.091 10 30 BEEEHM CC(C)(C)c1cc(C=O)c([O-])c(/C=N/O)c1 ZINC000584636669 358321633 /nfs/dbraw/zinc/32/16/33/358321633.db2.gz VUNNNCLXMFOWEL-AWNIVKPZSA-N -1 3 221.256 2.310 10 30 BEEEHM N#CCc1ccc(Br)cc1[O-] ZINC000215609416 371595529 /nfs/dbraw/zinc/59/55/29/371595529.db2.gz CTWKIBIHPHNQSD-UHFFFAOYSA-N -1 3 212.046 2.221 10 30 BEEEHM N#CC=C([O-])c1c[nH]c2ccc(F)cc12 ZINC000070453482 374143612 /nfs/dbraw/zinc/14/36/12/374143612.db2.gz SUIDMAPQLLCJFD-UHFFFAOYSA-N -1 3 202.188 2.403 10 30 BEEEHM [O-]/N=C(/c1ccc(O)cc1)c1cc(O)ccc1O ZINC000148839286 384906785 /nfs/dbraw/zinc/90/67/85/384906785.db2.gz IVNOSQHDAPEHRI-YPKPFQOOSA-N -1 3 245.234 2.030 10 30 BEEEHM COC(=O)c1c([O-])cc(C#N)cc1C(F)(F)F ZINC000575391556 386962646 /nfs/dbraw/zinc/96/26/46/386962646.db2.gz ADQUROZKXAUUQN-UHFFFAOYSA-N -1 3 245.156 2.069 10 30 BEEEHM N#CCc1c([O-])cc(OC(F)F)cc1F ZINC000575659889 387053098 /nfs/dbraw/zinc/05/30/98/387053098.db2.gz UOZVMTXYBNIRDG-UHFFFAOYSA-N -1 3 217.146 2.199 10 30 BEEEHM COCc1cc(/C=N\[O-])cc(Cl)c1OC ZINC000575602948 387366704 /nfs/dbraw/zinc/36/67/04/387366704.db2.gz WUDMHISTGVNVKY-XGICHPGQSA-N -1 3 229.663 2.303 10 30 BEEEHM Cc1c(Br)cc([O-])cc1C#N ZINC000575693052 387384734 /nfs/dbraw/zinc/38/47/34/387384734.db2.gz RSQOMTKCKHELEW-UHFFFAOYSA-N -1 3 212.046 2.335 10 30 BEEEHM N#CCc1ccc([O-])c(F)c1OC(F)(F)F ZINC000575703034 387398520 /nfs/dbraw/zinc/39/85/20/387398520.db2.gz DQBXVDOTQUTAJQ-UHFFFAOYSA-N -1 3 235.136 2.496 10 30 BEEEHM Cc1cccc(C(=O)N[C@H]2CCC[C@@H]2C#N)c1[O-] ZINC000061888720 387848784 /nfs/dbraw/zinc/84/87/84/387848784.db2.gz XTNGYYRKMKULCE-PWSUYJOCSA-N -1 3 244.294 2.123 10 30 BEEEHM Cc1cc(C(=O)N[C@@H]2CCC[C@H]2C#N)ccc1[O-] ZINC000227038016 134373759 /nfs/dbraw/zinc/37/37/59/134373759.db2.gz DVFQYIMLYKGQOS-NWDGAFQWSA-N -1 3 244.294 2.123 10 30 BEEEHM C#CCN[C@@]1(C(=O)[O-])CCCC[C@@H]1C(C)(C)C ZINC000041730616 166191135 /nfs/dbraw/zinc/19/11/35/166191135.db2.gz YZLXNNNZIXSCAJ-RISCZKNCSA-N -1 3 237.343 2.269 10 30 BEEEHM CCC(=O)Nc1cccc(/C(C)=N/[O-])c1 ZINC000019517727 168246279 /nfs/dbraw/zinc/24/62/79/168246279.db2.gz PWGLVRFPBLXGJK-MDWZMJQESA-N -1 3 206.245 2.233 10 30 BEEEHM COCCOc1ccc(C)cc1/C(C)=N/[O-] ZINC000035629184 174367972 /nfs/dbraw/zinc/36/79/72/174367972.db2.gz IRBUCVQSFSONQO-JLHYYAGUSA-N -1 3 223.272 2.218 10 30 BEEEHM COc1ccc([C@@H]2CC(=O)C=C([O-])[C@H]2C#N)cc1 ZINC000100905393 175181962 /nfs/dbraw/zinc/18/19/62/175181962.db2.gz RKTYGMKBIVSGQB-STQMWFEESA-N -1 3 243.262 2.333 10 30 BEEEHM COc1ccc([C@@H]2CC([O-])=CC(=O)[C@H]2C#N)cc1 ZINC000100905393 175181964 /nfs/dbraw/zinc/18/19/64/175181964.db2.gz RKTYGMKBIVSGQB-STQMWFEESA-N -1 3 243.262 2.333 10 30 BEEEHM [O-]N=C(CN1CCCCC1)c1ccccc1 ZINC000254701525 527643659 /nfs/dbraw/zinc/64/36/59/527643659.db2.gz ONQHVDKNKWGSIH-UHFFFAOYSA-N -1 3 218.300 2.351 10 30 BEEEHM C#C[C@H]1CCCN(Cc2ccc(C(=O)[O-])s2)C1 ZINC000692327902 954696855 /nfs/dbraw/zinc/69/68/55/954696855.db2.gz KWJWTNXLYZGUAY-JTQLQIEISA-N -1 3 249.335 2.292 10 30 BEEEHM C#C[C@@H]1CCCN(Cc2cc(C)c(C(=O)[O-])o2)C1 ZINC000692336506 976423507 /nfs/dbraw/zinc/42/35/07/976423507.db2.gz PSRDXMVLJUIASL-LLVKDONJSA-N -1 3 247.294 2.131 10 30 BEEEHM N#CC1CCN(Cc2ccccc2C(=O)[O-])CC1 ZINC000694612534 976702459 /nfs/dbraw/zinc/70/24/59/976702459.db2.gz WRXHJLSPURPLBV-UHFFFAOYSA-N -1 3 244.294 2.120 10 30 BEEEHM Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2C#N)c([O-])c1 ZINC000061888729 178424337 /nfs/dbraw/zinc/42/43/37/178424337.db2.gz RJCLYROHRSSPHY-CMPLNLGQSA-N -1 3 244.294 2.123 10 30 BEEEHM CCO[C@H](/C(N)=N/[O-])c1ccccc1Cl ZINC000005650843 342767671 /nfs/dbraw/zinc/76/76/71/342767671.db2.gz PTAMVVGINUXBPU-VIFPVBQESA-N -1 3 228.679 2.164 10 30 BEEEHM N#CC=C([O-])c1cc(Cl)cc([N+](=O)[O-])c1 ZINC000165406089 343264694 /nfs/dbraw/zinc/26/46/94/343264694.db2.gz WWWWVUMDWSWJBP-UHFFFAOYSA-N -1 3 224.603 2.345 10 30 BEEEHM COc1ccc(Br)c(C#N)c1[O-] ZINC000035244608 343291165 /nfs/dbraw/zinc/29/11/65/343291165.db2.gz FJMHEVGAELACPQ-UHFFFAOYSA-N -1 3 228.045 2.035 10 30 BEEEHM COc1cc2[n-]cc(C#N)c(=S)c2cc1OC ZINC000145449579 345937364 /nfs/dbraw/zinc/93/73/64/345937364.db2.gz DCPBNMFWJLCQHQ-UHFFFAOYSA-N -1 3 246.291 2.412 10 30 BEEEHM CC(C#N)=C([O-])c1cc(F)c(F)c(F)c1 ZINC000063007259 350379564 /nfs/dbraw/zinc/37/95/64/350379564.db2.gz RATKYDRHWUCBPT-RXMQYKEDSA-N -1 3 213.158 2.446 10 30 BEEEHM C/C(=N\[O-])c1ccccc1OC[C@H]1CCOC1 ZINC000103387642 188160677 /nfs/dbraw/zinc/16/06/77/188160677.db2.gz QZXLYUKFDQDTLV-IWQAVIMZSA-N -1 3 235.283 2.300 10 30 BEEEHM C=CCc1c(C)nc(NCc2ccco2)[n-]c1=O ZINC000058824198 188223045 /nfs/dbraw/zinc/22/30/45/188223045.db2.gz AYRZXOQSOBUVHE-UHFFFAOYSA-N -1 3 245.282 2.012 10 30 BEEEHM N#Cc1cc([O-])cc(-c2cccc(C(N)=O)c2)c1 ZINC000065341426 181091866 /nfs/dbraw/zinc/09/18/66/181091866.db2.gz CBGSSDHXLVBROC-UHFFFAOYSA-N -1 3 238.246 2.030 10 30 BEEEHM CCOC(=O)C(=C[O-])c1ccc(Cl)cc1 ZINC000038254477 358143454 /nfs/dbraw/zinc/14/34/54/358143454.db2.gz XAAPLYUHKZIFDM-JTQLQIEISA-N -1 3 226.659 2.186 10 30 BEEEHM C=CCN(C)[C@H](C(=O)[O-])c1ccc(COC)cc1 ZINC000584595327 358252783 /nfs/dbraw/zinc/25/27/83/358252783.db2.gz PBKPAIYDRNPAQN-ZDUSSCGKSA-N -1 3 249.310 2.077 10 30 BEEEHM N#Cc1cc([O-])cc(OC(F)(F)F)c1 ZINC000238707315 361364531 /nfs/dbraw/zinc/36/45/31/361364531.db2.gz VZCHPGSWUYFWCK-UHFFFAOYSA-N -1 3 203.119 2.162 10 30 BEEEHM N#CCc1c([O-])cccc1C(F)(F)F ZINC000215041917 368141282 /nfs/dbraw/zinc/14/12/82/368141282.db2.gz HILBSUMHAGDGPU-UHFFFAOYSA-N -1 3 201.147 2.477 10 30 BEEEHM CCOC(=O)C(=C[O-])c1ccc(SC)cc1 ZINC000144099324 368413236 /nfs/dbraw/zinc/41/32/36/368413236.db2.gz JYZAPKXPFIWNLQ-NSHDSACASA-N -1 3 238.308 2.254 10 30 BEEEHM O=C(c1ccccc1)N([O-])[C@H]1CCCC/C1=N/O ZINC000103558399 182675746 /nfs/dbraw/zinc/67/57/46/182675746.db2.gz ZYMSOZIFOGODMD-PBBNAPBQSA-N -1 3 248.282 2.291 10 30 BEEEHM C=CC[C@H](C)NC(=O)c1cccc(OC)c1[O-] ZINC000116987564 384138170 /nfs/dbraw/zinc/13/81/70/384138170.db2.gz MVQYHJYRCVZPTO-VIFPVBQESA-N -1 3 235.283 2.095 10 30 BEEEHM COc1cc(/C=C/C(C)=O)cc(OC)c1[O-] ZINC000014817804 384500260 /nfs/dbraw/zinc/50/02/60/384500260.db2.gz OOFWCWCUKUVTKD-SNAWJCMRSA-N -1 3 222.240 2.012 10 30 BEEEHM COc1cc([O-])cc(CC#N)c1Br ZINC000575692719 384649054 /nfs/dbraw/zinc/64/90/54/384649054.db2.gz LBYHUOBIWDKHFM-UHFFFAOYSA-N -1 3 242.072 2.229 10 30 BEEEHM N#CCc1ccc(OC(F)(F)F)c(F)c1[O-] ZINC000575704295 384781818 /nfs/dbraw/zinc/78/18/18/384781818.db2.gz OMKNGSQHWVXLRM-UHFFFAOYSA-N -1 3 235.136 2.496 10 30 BEEEHM N#CCc1cc(F)cc([O-])c1OC(F)(F)F ZINC000575704691 384787764 /nfs/dbraw/zinc/78/77/64/384787764.db2.gz ZLQVWGQICGFKRZ-UHFFFAOYSA-N -1 3 235.136 2.496 10 30 BEEEHM COc1c(Br)ccc([O-])c1CC#N ZINC000260989694 386000615 /nfs/dbraw/zinc/00/06/15/386000615.db2.gz YTFFAPPVXSHWBE-UHFFFAOYSA-N -1 3 242.072 2.229 10 30 BEEEHM C=CCc1c(C)nc(NC2CCCC2)[n-]c1=O ZINC000058824178 386338842 /nfs/dbraw/zinc/33/88/42/386338842.db2.gz IXGINSBJQOPJLZ-UHFFFAOYSA-N -1 3 233.315 2.161 10 30 BEEEHM CCOC(=O)c1cc(C(F)F)cc(C#N)c1[O-] ZINC000575388063 386958207 /nfs/dbraw/zinc/95/82/07/386958207.db2.gz UDOVPQLIUSPDNS-UHFFFAOYSA-N -1 3 241.193 2.378 10 30 BEEEHM CCOc1cc([O-])c(OC(F)F)c(C#N)c1 ZINC000575655411 387039557 /nfs/dbraw/zinc/03/95/57/387039557.db2.gz DZULBOWZEYGSLH-UHFFFAOYSA-N -1 3 229.182 2.264 10 30 BEEEHM CCOc1cc(C#N)c([O-])c(OC(F)F)c1 ZINC000575655689 387039649 /nfs/dbraw/zinc/03/96/49/387039649.db2.gz HAVPFQVGRRHTDY-UHFFFAOYSA-N -1 3 229.182 2.264 10 30 BEEEHM CCOc1c([O-])c(C#N)ccc1OC(F)F ZINC000575657862 387044147 /nfs/dbraw/zinc/04/41/47/387044147.db2.gz WQZPRNGVECSCPJ-UHFFFAOYSA-N -1 3 229.182 2.264 10 30 BEEEHM N#CCc1cc([O-])c(OC(F)F)c(F)c1 ZINC000575659860 387052364 /nfs/dbraw/zinc/05/23/64/387052364.db2.gz SIAILEZOOHZFCD-UHFFFAOYSA-N -1 3 217.146 2.199 10 30 BEEEHM N#CCc1cc(F)c(OC(F)(F)F)cc1[O-] ZINC000575704783 387409384 /nfs/dbraw/zinc/40/93/84/387409384.db2.gz ZVJCFBIXWCFGDS-UHFFFAOYSA-N -1 3 235.136 2.496 10 30 BEEEHM N#CCc1cc(C(F)F)c(C#N)cc1[O-] ZINC000575642528 387844864 /nfs/dbraw/zinc/84/48/64/387844864.db2.gz COAVUUREVDSHLV-UHFFFAOYSA-N -1 3 208.167 2.268 10 30 BEEEHM Cc1ccc(C(=O)N[C@H]2CCC[C@@H]2C#N)c([O-])c1 ZINC000061888728 387848639 /nfs/dbraw/zinc/84/86/39/387848639.db2.gz RJCLYROHRSSPHY-PWSUYJOCSA-N -1 3 244.294 2.123 10 30 BEEEHM Cc1ccc([O-])c(C(=O)N[C@@H]2CCC[C@@H]2C#N)c1 ZINC000061888887 387848903 /nfs/dbraw/zinc/84/89/03/387848903.db2.gz KIJWIVRDFXRVQH-ZYHUDNBSSA-N -1 3 244.294 2.123 10 30 BEEEHM Cc1cccc(C(=O)N[C@H]2CCC[C@H]2C#N)c1[O-] ZINC000061888722 134803191 /nfs/dbraw/zinc/80/31/91/134803191.db2.gz XTNGYYRKMKULCE-JQWIXIFHSA-N -1 3 244.294 2.123 10 30 BEEEHM CC1=C(C)C(=O)c2c([O-])cccc2C1=O ZINC000014448051 168080763 /nfs/dbraw/zinc/08/07/63/168080763.db2.gz WBPHCLSNRLPSPK-UHFFFAOYSA-N -1 3 202.209 2.108 10 30 endogenous,in-man BEEEHM COc1ccc([C@@H]2CC(=O)C=C([O-])[C@@H]2C#N)cc1 ZINC000100905387 175181897 /nfs/dbraw/zinc/18/18/97/175181897.db2.gz RKTYGMKBIVSGQB-QWHCGFSZSA-N -1 3 243.262 2.333 10 30 BEEEHM COc1ccc([C@@H]2CC([O-])=CC(=O)[C@@H]2C#N)cc1 ZINC000100905387 175181899 /nfs/dbraw/zinc/18/18/99/175181899.db2.gz RKTYGMKBIVSGQB-QWHCGFSZSA-N -1 3 243.262 2.333 10 30 BEEEHM C=C(C)CN(CC)Cc1ncccc1C(=O)[O-] ZINC000382472256 487543211 /nfs/dbraw/zinc/54/32/11/487543211.db2.gz CVULRKKOCLSJRL-UHFFFAOYSA-N -1 3 234.299 2.178 10 30 BEEEHM C=CCOc1ccc(C=N[O-])cc1OC ZINC000252369938 644848165 /nfs/dbraw/zinc/84/81/65/644848165.db2.gz GMHRAURMIAZAOE-UHFFFAOYSA-N -1 3 207.229 2.068 10 30 BEEEHM