smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)nc(Sc2ccc([O-])cc2)n1 ZINC000000154228 342677623 /nfs/dbraw/zinc/67/76/23/342677623.db2.gz FBCAKJCKGFHPEQ-UHFFFAOYSA-N -1 3 232.308 2.950 50 0 BFAAHM CCCc1cc(=O)oc2c(C)c([O-])ccc12 ZINC000000186448 342679564 /nfs/dbraw/zinc/67/95/64/342679564.db2.gz USMHZBPZJSVWSJ-UHFFFAOYSA-N -1 3 218.252 2.760 50 0 biogenic BFAAHM COC(=O)N([O-])c1ccc(Cl)c(Cl)c1 ZINC000000400503 342686458 /nfs/dbraw/zinc/68/64/58/342686458.db2.gz FERYDKIBNPYXBS-UHFFFAOYSA-N -1 3 236.054 2.955 50 0 BFAAHM O=C(c1ccco1)c1coc2ccc([O-])cc12 ZINC000000036643 342670634 /nfs/dbraw/zinc/67/06/34/342670634.db2.gz BAJVTNDELBXKDE-UHFFFAOYSA-N -1 3 228.203 2.962 50 0 biogenic BFAAHM Cc1ccc(NC(=O)[C@H]2CC=CCC2)c([O-])c1 ZINC000013023068 342863045 /nfs/dbraw/zinc/86/30/45/342863045.db2.gz UHELKILJHVKBMF-NSHDSACASA-N -1 3 231.295 2.995 50 0 BFAAHM O=C(CC1CCCC1)Nc1ccccc1[O-] ZINC000008723334 344757823 /nfs/dbraw/zinc/75/78/23/344757823.db2.gz LXWDERAOQWVQSE-UHFFFAOYSA-N -1 3 219.284 2.911 50 0 BFAAHM Cc1ccccc1C(=O)Nc1ccccc1[O-] ZINC000000406252 179252021 /nfs/dbraw/zinc/25/20/21/179252021.db2.gz OUNOQMJWSHAQOF-UHFFFAOYSA-N -1 3 227.263 2.953 50 0 BFAAHM CCc1cc2c(C)c(CC)c(=O)oc2cc1[O-] ZINC000000449249 359621495 /nfs/dbraw/zinc/62/14/95/359621495.db2.gz LWZKAGGTWLAPRR-UHFFFAOYSA-N -1 3 232.279 2.932 50 0 biogenic BFAAHM Cc1ccc([O-])c(C(=O)NC2CCCCC2)c1 ZINC000012912344 370985552 /nfs/dbraw/zinc/98/55/52/370985552.db2.gz VJGVQGMZWWPGQY-UHFFFAOYSA-N -1 3 233.311 2.763 50 0 BFAAHM O=C([N-]O[C@@H]1CCCCO1)C1CCCCCC1 ZINC000072078110 182285010 /nfs/dbraw/zinc/28/50/10/182285010.db2.gz BBQAOVIRDBKQFY-GFCCVEGCSA-N -1 3 241.331 2.531 50 0 BFAAHM [O-]C(=NOCc1ccccc1)Nc1ccccc1 ZINC000000041395 182283888 /nfs/dbraw/zinc/28/38/88/182283888.db2.gz AGVZBCZHWKBGBO-UHFFFAOYSA-N -1 3 242.278 2.940 50 0 BFAAHM O=C([N-]OCc1ccccc1)Nc1ccccc1 ZINC000000041395 182283890 /nfs/dbraw/zinc/28/38/90/182283890.db2.gz AGVZBCZHWKBGBO-UHFFFAOYSA-N -1 3 242.278 2.940 50 0 BFAAHM O=C(Nc1ccc(F)cc1)c1cccc([O-])c1 ZINC000019839541 182357058 /nfs/dbraw/zinc/35/70/58/182357058.db2.gz HNEJDARAUWWGIN-UHFFFAOYSA-N -1 3 231.226 2.784 50 0 BFAAHM O=C(Nc1ccccc1[O-])c1ccccc1F ZINC000000363800 182380375 /nfs/dbraw/zinc/38/03/75/182380375.db2.gz HBBHURJKQORUGP-UHFFFAOYSA-N -1 3 231.226 2.784 50 0 BFAAHM [O-]c1cccc(Cl)c1OC(F)(F)F ZINC000118006207 183292905 /nfs/dbraw/zinc/29/29/05/183292905.db2.gz QPHCXZCOHMJKFP-UHFFFAOYSA-N -1 3 212.554 2.944 50 0 BFAAHM [O-]c1ccccc1C(=S)N1CCCCCC1 ZINC000013125451 183301956 /nfs/dbraw/zinc/30/19/56/183301956.db2.gz GMMHAHQRANMSCS-UHFFFAOYSA-N -1 3 235.352 2.944 50 0 BFAAHM [O-]c1ccccc1Cc1ccccc1O ZINC000000155160 183303966 /nfs/dbraw/zinc/30/39/66/183303966.db2.gz MQCPOLNSJCWPGT-UHFFFAOYSA-N -1 3 200.237 2.689 50 0 in-vitro BFAAHM [O-]c1cnc(F)c(OCc2ccccc2)c1 ZINC000095616393 183305002 /nfs/dbraw/zinc/30/50/02/183305002.db2.gz KAWIVZRSQXUXJF-UHFFFAOYSA-N -1 3 219.215 2.505 50 0 BFAAHM [O-]c1cnc(Br)c2ccccc12 ZINC000075272292 183305046 /nfs/dbraw/zinc/30/50/46/183305046.db2.gz LCWUTWCJYIMOMA-UHFFFAOYSA-N -1 3 224.057 2.703 50 0 BFAAHM O=c1[n-]c(C(F)F)nc2ccc(Cl)cc12 ZINC000242750483 183308251 /nfs/dbraw/zinc/30/82/51/183308251.db2.gz ZOJNZBCZKVYAFX-UHFFFAOYSA-N -1 3 230.601 2.926 50 0 BFAAHM c1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000015042140 183380811 /nfs/dbraw/zinc/38/08/11/183380811.db2.gz HLAYLOOJBAJIRU-UHFFFAOYSA-N -1 3 222.251 2.534 50 0 in-vitro BFAAHM c1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000015042140 183380813 /nfs/dbraw/zinc/38/08/13/183380813.db2.gz HLAYLOOJBAJIRU-UHFFFAOYSA-N -1 3 222.251 2.534 50 0 in-vitro BFAAHM Clc1n[n-]c(-c2ccccc2Cl)n1 ZINC000066442595 383864297 /nfs/dbraw/zinc/86/42/97/383864297.db2.gz SQOOCXKEAOZMFU-UHFFFAOYSA-N -1 3 214.055 2.779 50 0 BFAAHM C[C@@H](NCc1c(Cl)cccc1Cl)C(=O)[O-] ZINC000019787732 384538897 /nfs/dbraw/zinc/53/88/97/384538897.db2.gz ZVDILYWGTUOROX-ZCFIWIBFSA-N -1 3 248.109 2.556 50 0 BFAAHM O=C(C[C@H]1C=CCC1)Nc1ccccc1[O-] ZINC000015518892 385297458 /nfs/dbraw/zinc/29/74/58/385297458.db2.gz XLDCFSFHPOQNEY-JTQLQIEISA-N -1 3 217.268 2.687 50 0 BFAAHM CC(=O)c1cccc(C(F)(F)F)c1[O-] ZINC000169146497 385407675 /nfs/dbraw/zinc/40/76/75/385407675.db2.gz AFTZVZKIPQCZPT-UHFFFAOYSA-N -1 3 204.147 2.614 50 0 BFAAHM Cc1ccc(CNC(=O)c2ccc([O-])cc2)cc1 ZINC000007670966 385907230 /nfs/dbraw/zinc/90/72/30/385907230.db2.gz RJAUGLDJSYASPI-UHFFFAOYSA-N -1 3 241.290 2.631 50 0 BFAAHM CC(C)(C)Sc1ccc([C@H](N)C(=O)[O-])cc1 ZINC000228984157 386658514 /nfs/dbraw/zinc/65/85/14/386658514.db2.gz GMLRFEWSLUWJSU-JTQLQIEISA-N -1 3 239.340 2.662 50 0 BFAAHM CCCCC[S@@](=O)c1cccc([O-])c1 ZINC000191200475 387352287 /nfs/dbraw/zinc/35/22/87/387352287.db2.gz MJIMVUHEPQHSCS-CQSZACIVSA-N -1 3 212.314 2.690 50 0 BFAAHM CSCCCC(=O)Nc1cc(F)ccc1[O-] ZINC000096452120 388819107 /nfs/dbraw/zinc/81/91/07/388819107.db2.gz NKIZFGKGQADBJX-UHFFFAOYSA-N -1 3 243.303 2.613 50 0 BFAAHM O=C([N-]Cc1cccc(C(F)F)c1)C(F)F ZINC000408514885 134809249 /nfs/dbraw/zinc/80/92/49/134809249.db2.gz GLPXCHIJDYCVOO-UHFFFAOYSA-N -1 3 235.180 2.506 50 0 BFAAHM CN(C(=O)OC(C)(C)C)c1ccc([O-])c(F)c1 ZINC000261493692 172324748 /nfs/dbraw/zinc/32/47/48/172324748.db2.gz HDMKUSMTXAFFRM-UHFFFAOYSA-N -1 3 241.262 2.903 50 0 BFAAHM COc1ccccc1C(=O)Nc1ccccc1[O-] ZINC000004076257 175319151 /nfs/dbraw/zinc/31/91/51/175319151.db2.gz YTTBQNUMHOXYGV-UHFFFAOYSA-N -1 3 243.262 2.653 50 0 BFAAHM CC(=O)c1c(C)nc(-c2ccco2)[n-]c1=S ZINC000012505472 322819655 /nfs/dbraw/zinc/81/96/55/322819655.db2.gz OAUJZAAHQCXRAQ-UHFFFAOYSA-N -1 3 234.280 2.536 50 0 BFAAHM Cc1cccc(C=Cc2nccc(=O)[n-]2)c1C ZINC000098052968 631682389 /nfs/dbraw/zinc/68/23/89/631682389.db2.gz NPSVUEWSTFBHCI-SREVYHEPSA-N -1 3 226.279 2.557 50 0 BFAAHM CO[C@H](C)c1ccc(-c2cc(=O)[n-]cn2)cc1 ZINC001506420203 988781671 /nfs/dbraw/zinc/78/16/71/988781671.db2.gz YEPGEMHYNZGSDG-SECBINFHSA-N -1 3 230.267 2.557 50 0 BFAAHM Cc1cc(C(=O)CN2CCCCC2)cc(C)c1[O-] ZINC000071289244 398145669 /nfs/dbraw/zinc/14/56/69/398145669.db2.gz ZPLAVZIYVWQJAQ-UHFFFAOYSA-N -1 3 247.338 2.678 50 0 BFAAHM O=C(OCCc1ccccc1)c1ccc([O-])cc1 ZINC000008722915 342803494 /nfs/dbraw/zinc/80/34/94/342803494.db2.gz PVOSMOVHDHSYCE-UHFFFAOYSA-N -1 3 242.274 2.792 50 0 BFAAHM O=C(c1nc2ccccc2[n-]1)c1ccccc1 ZINC000009560697 342821009 /nfs/dbraw/zinc/82/10/09/342821009.db2.gz RZMKWQVADPIKCJ-UHFFFAOYSA-N -1 3 222.247 2.794 50 0 BFAAHM CN(N=Cc1cccc(O)c1[O-])c1ccccc1 ZINC000254310261 398295322 /nfs/dbraw/zinc/29/53/22/398295322.db2.gz QHGFGBRPGXMSJA-UHFFFAOYSA-N -1 3 242.278 2.568 50 0 BFAAHM Cc1c2cc(CN(C)C)ccc2oc1C(=O)[O-] ZINC000011568569 342841561 /nfs/dbraw/zinc/84/15/61/342841561.db2.gz DYIXEJDDKMYUMI-UHFFFAOYSA-N -1 3 233.267 2.501 50 0 BFAAHM Cc1ccc([O-])c(C(=O)Nc2ccccc2)c1 ZINC000013589775 342868374 /nfs/dbraw/zinc/86/83/74/342868374.db2.gz ZZNJVMSZYBNIAC-UHFFFAOYSA-N -1 3 227.263 2.953 50 0 BFAAHM Cc1ccc(Cl)cc1Nc1nc([O-])cs1 ZINC000012341769 346893407 /nfs/dbraw/zinc/89/34/07/346893407.db2.gz VEGWOXYLBBDERR-UHFFFAOYSA-N -1 3 240.715 2.690 50 0 BFAAHM S=c1[n-]c2ccccc2nc1N1CCCC1 ZINC000012176829 187250181 /nfs/dbraw/zinc/25/01/81/187250181.db2.gz SEQUUAVJVHVHJT-UHFFFAOYSA-N -1 3 231.324 2.519 50 0 BFAAHM [O-]c1coc2c1ccc(Cl)c2Cl ZINC000035652479 343301274 /nfs/dbraw/zinc/30/12/74/343301274.db2.gz PPVCDEHKMVBMGA-UHFFFAOYSA-N -1 3 203.024 2.569 50 0 BFAAHM CC(=O)C(Sc1ccc(Cl)cc1)=C(C)[O-] ZINC000100065170 187290859 /nfs/dbraw/zinc/29/08/59/187290859.db2.gz GJLNLPQGSJDWOM-UHFFFAOYSA-N -1 3 242.727 2.979 50 0 BFAAHM [O-]/N=c1/cc(-c2ccccc2)ss1 ZINC000001021040 346172523 /nfs/dbraw/zinc/17/25/23/346172523.db2.gz VDRZWCZMAJAHGZ-KTKRTIGZSA-N -1 3 209.295 2.767 50 0 BFAAHM Cc1nn(-c2ccccc2)c(Cl)c1C=N[O-] ZINC000254833291 349342886 /nfs/dbraw/zinc/34/28/86/349342886.db2.gz FXCSSKUVKXTGJN-UHFFFAOYSA-N -1 3 235.674 2.642 50 0 BFAAHM O=C1CCCc2oc3ccc([O-])cc3c21 ZINC000002140662 363384812 /nfs/dbraw/zinc/38/48/12/363384812.db2.gz MSOMYAAXIQYGOT-UHFFFAOYSA-N -1 3 202.209 2.657 50 0 biogenic BFAAHM CCCCOc1c(F)c([O-])ccc1OC ZINC000261494093 491106884 /nfs/dbraw/zinc/10/68/84/491106884.db2.gz PRLOKZYJISCEBK-UHFFFAOYSA-N -1 3 214.236 2.719 50 0 BFAAHM O=c1cc(Br)[n-]c(C(F)(F)F)c1 ZINC000238727514 361372464 /nfs/dbraw/zinc/37/24/64/361372464.db2.gz VAHCTEZXCUEHEI-UHFFFAOYSA-N -1 3 241.994 2.569 50 0 BFAAHM CC[C@@H](SC)C(=O)Nc1cc([O-])cc(F)c1 ZINC000095979236 371368883 /nfs/dbraw/zinc/36/88/83/371368883.db2.gz QJENOMDMSBHVAW-SNVBAGLBSA-N -1 3 243.303 2.611 50 0 BFAAHM CCCCCC(=O)Nc1n[n-]c(-c2ccoc2)n1 ZINC000040556402 373496829 /nfs/dbraw/zinc/49/68/29/373496829.db2.gz GQKXJXLSNPZRPN-UHFFFAOYSA-N -1 3 248.286 2.584 50 0 BFAAHM O=C(Nc1ccc(=S)[n-]n1)c1ccccc1F ZINC000061966010 182352568 /nfs/dbraw/zinc/35/25/68/182352568.db2.gz KBEDMRPQDBLYNM-UHFFFAOYSA-N -1 3 249.270 2.531 50 0 BFAAHM O=C(Nc1ccccc1F)c1ccc([O-])cc1 ZINC000000059354 182378999 /nfs/dbraw/zinc/37/89/99/182378999.db2.gz JAWPELZTSRQBPQ-UHFFFAOYSA-N -1 3 231.226 2.784 50 0 BFAAHM [O-]c1ccc(OCc2ccccc2)nc1F ZINC000261493554 183277199 /nfs/dbraw/zinc/27/71/99/183277199.db2.gz DKVIGMSQACACCI-UHFFFAOYSA-N -1 3 219.215 2.505 50 0 BFAAHM [O-]c1cc(Cl)cc(Br)c1 ZINC000028278245 183259045 /nfs/dbraw/zinc/25/90/45/183259045.db2.gz GMGWXLPFRHYWAS-UHFFFAOYSA-N -1 3 207.454 2.808 50 0 BFAAHM O=c1[n-]cnc2c3cc(Cl)ccc3oc21 ZINC000018324709 183309534 /nfs/dbraw/zinc/30/95/34/183309534.db2.gz QNZJDYVERIAXAI-UHFFFAOYSA-N -1 3 220.615 2.735 50 0 BFAAHM CC1(C)OC(c2ccccc2[O-])OC1(C)C ZINC000000446345 383869480 /nfs/dbraw/zinc/86/94/80/383869480.db2.gz OYZDEDJEAAGWEI-UHFFFAOYSA-N -1 3 222.284 2.995 50 0 BFAAHM c1ccc(Oc2cccc(-c3nnn[n-]3)c2)cc1 ZINC000002389417 383961482 /nfs/dbraw/zinc/96/14/82/383961482.db2.gz TYNITQBHBADQAR-UHFFFAOYSA-N -1 3 238.250 2.659 50 0 BFAAHM c1ccc(Oc2cccc(-c3nn[n-]n3)c2)cc1 ZINC000002389417 383961486 /nfs/dbraw/zinc/96/14/86/383961486.db2.gz TYNITQBHBADQAR-UHFFFAOYSA-N -1 3 238.250 2.659 50 0 BFAAHM C[C@@H](NC(=O)c1ccccc1[O-])C(C)(C)C ZINC000006668517 384162940 /nfs/dbraw/zinc/16/29/40/384162940.db2.gz IYBICXLRHUZDPV-SECBINFHSA-N -1 3 221.300 2.557 50 0 BFAAHM Cc1ccc(C[N-]c2nnc(-c3ccco3)o2)o1 ZINC000134422454 384294651 /nfs/dbraw/zinc/29/46/51/384294651.db2.gz LUDKTDILCGFVOZ-UHFFFAOYSA-N -1 3 245.238 2.843 50 0 BFAAHM O=C(c1coc2ccc([O-])cc12)c1ccccn1 ZINC000095094133 384362705 /nfs/dbraw/zinc/36/27/05/384362705.db2.gz RGOCAKAKTJSDFR-UHFFFAOYSA-N -1 3 239.230 2.764 50 0 BFAAHM Clc1n[n-]c(-c2ccc(Cl)cc2)n1 ZINC000096436044 384459654 /nfs/dbraw/zinc/45/96/54/384459654.db2.gz OUCNRPSECDTEMP-UHFFFAOYSA-N -1 3 214.055 2.779 50 0 BFAAHM COC(=O)c1cc([O-])cc(-c2ccccc2)c1 ZINC000097756991 384553176 /nfs/dbraw/zinc/55/31/76/384553176.db2.gz WVBJYTHKCQRAIE-UHFFFAOYSA-N -1 3 228.247 2.846 50 0 BFAAHM CC(C)=CC(=O)Nc1ccc(Cl)cc1[O-] ZINC000097229683 384715438 /nfs/dbraw/zinc/71/54/38/384715438.db2.gz RNIPRADIANRTIV-UHFFFAOYSA-N -1 3 225.675 2.950 50 0 BFAAHM Cc1ccc(Sc2ccc(=O)[n-]n2)cc1 ZINC000057531704 388362582 /nfs/dbraw/zinc/36/25/82/388362582.db2.gz YAIJLCYHIOGWJG-UHFFFAOYSA-N -1 3 218.281 2.642 50 0 BFAAHM CC(=O)Nc1cc(Cc2ccccc2)ccc1[O-] ZINC000081459972 388576323 /nfs/dbraw/zinc/57/63/23/388576323.db2.gz VVIIJGQLBSLIKK-UHFFFAOYSA-N -1 3 241.290 2.941 50 0 BFAAHM [O-]c1ccccc1C=NNc1ccccc1 ZINC000254413453 388747730 /nfs/dbraw/zinc/74/77/30/388747730.db2.gz SERARPRVBWDEBA-UHFFFAOYSA-N -1 3 212.252 2.838 50 0 BFAAHM CCOC(=O)c1sc([S-])c(C(C)=O)c1C ZINC000000329980 170310426 /nfs/dbraw/zinc/31/04/26/170310426.db2.gz ZCOCWDLJBQEHKC-UHFFFAOYSA-N -1 3 244.337 2.725 50 0 BFAAHM COc1ccc(-c2ccc(=S)[n-]n2)cc1OC ZINC000041300671 175032694 /nfs/dbraw/zinc/03/26/94/175032694.db2.gz WUOMAKKLKQKDIA-UHFFFAOYSA-N -1 3 248.307 2.823 50 0 BFAAHM COc1ccc2c(c1)nc(C)[n-]c2=S ZINC000015781091 175203574 /nfs/dbraw/zinc/20/35/74/175203574.db2.gz XZDBLENMVALAHT-UHFFFAOYSA-N -1 3 206.270 2.609 50 0 BFAAHM O=C(Cc1ccsc1)[N-]OCc1ccccc1 ZINC000025037565 527318079 /nfs/dbraw/zinc/31/80/79/527318079.db2.gz GDBHVYUUCJQZSD-UHFFFAOYSA-N -1 3 247.319 2.539 50 0 BFAAHM Cc1ccc(C(=O)[N-]c2nnc(C3CC3)s2)o1 ZINC000012593823 136216510 /nfs/dbraw/zinc/21/65/10/136216510.db2.gz MKAUKCOGXPDYGX-UHFFFAOYSA-N -1 3 249.295 2.569 50 0 BFAAHM Cc1cc([O-])c(F)cc1Br ZINC000090548819 178196512 /nfs/dbraw/zinc/19/65/12/178196512.db2.gz QDGUFFYQTIQGAJ-UHFFFAOYSA-N -1 3 205.026 2.602 50 0 BFAAHM Cc1c([O-])ccc2c3c(c(=O)oc12)CC[C@@H](C)C3 ZINC000000616394 342691008 /nfs/dbraw/zinc/69/10/08/342691008.db2.gz GOVCMCBRRHXKQX-MRVPVSSYSA-N -1 3 244.290 2.932 50 0 BFAAHM CCc1c(Cl)cc(N)c([O-])c1Cl ZINC000002562569 342724301 /nfs/dbraw/zinc/72/43/01/342724301.db2.gz QMRQXLFENCRBNZ-UHFFFAOYSA-N -1 3 206.072 2.844 50 0 BFAAHM CC[C@@H](C)C(=O)Nc1ccc(C)cc1[O-] ZINC000032895948 342799719 /nfs/dbraw/zinc/79/97/19/342799719.db2.gz ZUAMBHVVGITIDJ-SECBINFHSA-N -1 3 207.273 2.685 50 0 BFAAHM Nc1cc(C(F)(F)F)cc(Cl)c1[O-] ZINC000015443451 342896394 /nfs/dbraw/zinc/89/63/94/342896394.db2.gz RKJYNSFOVOVLQL-UHFFFAOYSA-N -1 3 211.570 2.647 50 0 BFAAHM O=C([O-])c1cc2c(s1)CN(C1CCCC1)C2 ZINC000022201737 343043839 /nfs/dbraw/zinc/04/38/39/343043839.db2.gz SRQGZXCRGDNGMW-UHFFFAOYSA-N -1 3 237.324 2.705 50 0 BFAAHM CC(=O)c1ccc(C(F)(F)F)cc1[O-] ZINC000026441295 343105124 /nfs/dbraw/zinc/10/51/24/343105124.db2.gz ZZKAWIIYPNENOX-UHFFFAOYSA-N -1 3 204.147 2.614 50 0 BFAAHM CC(C)N(CCC(=O)[O-])Cc1ccccc1F ZINC000037596020 187293392 /nfs/dbraw/zinc/29/33/92/187293392.db2.gz MYFAEOALIQLSPW-UHFFFAOYSA-N -1 3 239.290 2.511 50 0 BFAAHM CCc1cc(=O)[n-]c(Nc2ccc(Cl)cc2)n1 ZINC000011903424 345061151 /nfs/dbraw/zinc/06/11/51/345061151.db2.gz YSUWZFFOGJSLKK-UHFFFAOYSA-N -1 3 249.701 2.729 50 0 BFAAHM Cc1ccccc1-c1ccc(=S)[n-]n1 ZINC000061966065 179237180 /nfs/dbraw/zinc/23/71/80/179237180.db2.gz JTLUYKMESALWEN-UHFFFAOYSA-N -1 3 202.282 2.741 50 0 BFAAHM CCOc1c(Cl)cc(N)c([O-])c1Cl ZINC000000392382 350332358 /nfs/dbraw/zinc/33/23/58/350332358.db2.gz FEWGMSLAFHTDCH-UHFFFAOYSA-N -1 3 222.071 2.680 50 0 BFAAHM O=C([O-])CN1CCC[C@H]1c1cccc(Cl)c1 ZINC000095960013 350666463 /nfs/dbraw/zinc/66/64/63/350666463.db2.gz UBGKSUZGRGMOIL-NSHDSACASA-N -1 3 239.702 2.562 50 0 BFAAHM COc1cncc(-c2cccc([O-])c2F)c1 ZINC000725270717 538102497 /nfs/dbraw/zinc/10/24/97/538102497.db2.gz QPMQOAGQPBRHMZ-UHFFFAOYSA-N -1 3 219.215 2.602 50 0 BFAAHM CC(=O)N1c2ccccc2[N-]C(=S)C[C@@H]1C ZINC000007089620 188333086 /nfs/dbraw/zinc/33/30/86/188333086.db2.gz XSXLYKIOSJRPLN-QMMMGPOBSA-N -1 3 234.324 2.571 50 0 BFAAHM O=C1[N-]C(=O)C(=Cc2ccc(Cl)cc2)S1 ZINC000001235942 188334485 /nfs/dbraw/zinc/33/44/85/188334485.db2.gz OTTGINRZTJUWBT-VMPITWQZSA-N -1 3 239.683 2.664 50 0 BFAAHM O=C(Cc1ccccc1)Nc1ccccc1[O-] ZINC000000362219 182044034 /nfs/dbraw/zinc/04/40/34/182044034.db2.gz QAFXRWOIRKOKAZ-UHFFFAOYSA-N -1 3 227.263 2.573 50 0 BFAAHM O=C(Nc1ccc(Cl)cc1[O-])C1CC=CC1 ZINC000095974038 182353558 /nfs/dbraw/zinc/35/35/58/182353558.db2.gz SVCHCKMKFVMZPC-UHFFFAOYSA-N -1 3 237.686 2.950 50 0 BFAAHM O=C(Nc1cc(F)ccc1[O-])c1ccsc1 ZINC000098018453 182349680 /nfs/dbraw/zinc/34/96/80/182349680.db2.gz KNSOSEBNEBZWLZ-UHFFFAOYSA-N -1 3 237.255 2.845 50 0 BFAAHM O=C(Nc1ccccc1[O-])c1ccc(F)cc1 ZINC000000362824 182379958 /nfs/dbraw/zinc/37/99/58/182379958.db2.gz MAZZJCMNIVMKEF-UHFFFAOYSA-N -1 3 231.226 2.784 50 0 BFAAHM O=C(Nc1ccccc1[O-])c1ccsc1 ZINC000044891932 182381129 /nfs/dbraw/zinc/38/11/29/182381129.db2.gz ORODLGGESDUACK-UHFFFAOYSA-N -1 3 219.265 2.706 50 0 BFAAHM S=c1[n-]c(C=Cc2cccs2)n[nH]1 ZINC000012505279 183314990 /nfs/dbraw/zinc/31/49/90/183314990.db2.gz ZSJRVSLDYPQLLA-ONEGZZNKSA-N -1 3 209.299 2.699 50 0 BFAAHM c1ccc2c(c1)[nH]c1ccc(-c3nnn[n-]3)cc12 ZINC000091294574 384116011 /nfs/dbraw/zinc/11/60/11/384116011.db2.gz OVCSGPMGIWTXPD-UHFFFAOYSA-N -1 3 235.250 2.501 50 0 BFAAHM c1ccc2c(c1)[nH]c1ccc(-c3nn[n-]n3)cc12 ZINC000091294574 384116016 /nfs/dbraw/zinc/11/60/16/384116016.db2.gz OVCSGPMGIWTXPD-UHFFFAOYSA-N -1 3 235.250 2.501 50 0 BFAAHM S=c1[n-]nc(-c2cc3ccccc3o2)o1 ZINC000015019911 384415121 /nfs/dbraw/zinc/41/51/21/384415121.db2.gz XTDBHDMLDUGSMY-UHFFFAOYSA-N -1 3 218.237 2.772 50 0 BFAAHM Cc1ccc(C(=O)Nc2ccc(=S)[n-]n2)cc1 ZINC000061966015 385010634 /nfs/dbraw/zinc/01/06/34/385010634.db2.gz XWNYTABWGJPLMG-UHFFFAOYSA-N -1 3 245.307 2.700 50 0 BFAAHM CC(C)c1cccc2c(N)c(C(=O)[O-])cnc21 ZINC000062719795 385185023 /nfs/dbraw/zinc/18/50/23/385185023.db2.gz SXOIZJNMOXKUGH-UHFFFAOYSA-N -1 3 230.267 2.639 50 0 biogenic BFAAHM FC(F)(F)c1cc2n[n-]nc2c(Cl)c1 ZINC000032499975 385167977 /nfs/dbraw/zinc/16/79/77/385167977.db2.gz SWXYNBPMJGFRGI-UHFFFAOYSA-N -1 3 221.569 2.630 50 0 BFAAHM Cc1nc(C(=O)[N-]c2c(F)cccc2F)co1 ZINC000022538167 386727844 /nfs/dbraw/zinc/72/78/44/386727844.db2.gz UPTISXMTCALVNB-UHFFFAOYSA-N -1 3 238.193 2.514 50 0 BFAAHM O=C(CCC1CCCCC1)[N-]OCC(F)F ZINC000095940164 388791875 /nfs/dbraw/zinc/79/18/75/388791875.db2.gz NBAYPKHBZLKVKS-UHFFFAOYSA-N -1 3 235.274 2.660 50 0 BFAAHM Cc1ccc([O-])c(CN(C)Cc2cccs2)n1 ZINC000095982288 388800538 /nfs/dbraw/zinc/80/05/38/388800538.db2.gz RBRYCTJVEFPCJK-UHFFFAOYSA-N -1 3 248.351 2.789 50 0 BFAAHM CC1=CC(C)(C)NC(=O)N1c1ccccc1[O-] ZINC000005416292 132317616 /nfs/dbraw/zinc/31/76/16/132317616.db2.gz GJRLMDASOAZFAR-UHFFFAOYSA-N -1 3 232.283 2.604 50 0 BFAAHM CCO[N-]C(=O)CCCc1c[nH]c2ccccc12 ZINC000022874522 397976251 /nfs/dbraw/zinc/97/62/51/397976251.db2.gz KETDPTZMTIGLDK-UHFFFAOYSA-N -1 3 246.310 2.558 50 0 BFAAHM CN(C(=O)c1ccc([O-])cc1)C1CCCCC1 ZINC000019839348 172340190 /nfs/dbraw/zinc/34/01/90/172340190.db2.gz RKHLQEDAZGKPCW-UHFFFAOYSA-N -1 3 233.311 2.797 50 0 BFAAHM C[C@H]1CCCCN1Cc1ccc(C(=O)[O-])s1 ZINC000047474188 177076946 /nfs/dbraw/zinc/07/69/46/177076946.db2.gz HOPDZUOXNPWGEI-VIFPVBQESA-N -1 3 239.340 2.821 50 0 BFAAHM O=C(CC1CCC1)Nc1ccc([O-])cc1F ZINC000097083421 491124712 /nfs/dbraw/zinc/12/47/12/491124712.db2.gz LCVHEDALDOSBFY-UHFFFAOYSA-N -1 3 223.247 2.660 50 0 BFAAHM CCc1oc2ccc(Br)cc2c1[O-] ZINC000113208617 588827120 /nfs/dbraw/zinc/82/71/20/588827120.db2.gz AZSKURUNNPHUPG-QMMMGPOBSA-N -1 3 241.084 2.803 50 0 BFAAHM Cc1oc2c(cc(Br)cc2F)c1[O-] ZINC000049850996 643486865 /nfs/dbraw/zinc/48/68/65/643486865.db2.gz JIVUCCWRHOXFKC-BYPYZUCNSA-N -1 3 245.047 2.552 50 0 BFAAHM Nc1ccc(-c2nc3ccccc3o2)c([O-])c1 ZINC000000123059 342675793 /nfs/dbraw/zinc/67/57/93/342675793.db2.gz KUANTGJTSYDEOS-UHFFFAOYSA-N -1 3 226.235 2.783 50 0 biogenic BFAAHM Cc1ccc(NC(=O)c2ccc([O-])cc2)cc1 ZINC000000060258 342672064 /nfs/dbraw/zinc/67/20/64/342672064.db2.gz GMHDJSBGESVFMY-UHFFFAOYSA-N -1 3 227.263 2.953 50 0 BFAAHM CN([O-])C(=O)Nc1ccc(Cl)cc1Cl ZINC000001406307 342700132 /nfs/dbraw/zinc/70/01/32/342700132.db2.gz XTZKSJGASNPSNO-UHFFFAOYSA-N -1 3 235.070 2.846 50 0 BFAAHM S=c1nnc2c([n-]1)-c1cccc3cccc-2c13 ZINC000007000921 342787345 /nfs/dbraw/zinc/78/73/45/342787345.db2.gz YNQCVAHPQMRJIQ-UHFFFAOYSA-N -1 3 237.287 2.961 50 0 BFAAHM Cc1ccc(Nc2cnnc(=S)[n-]2)c(C)c1 ZINC000002686098 342791110 /nfs/dbraw/zinc/79/11/10/342791110.db2.gz JQAXURLUAHEBKY-UHFFFAOYSA-N -1 3 232.312 2.895 50 0 BFAAHM O=c1[n-]c(Cl)nc2cccc(Cl)c21 ZINC000026899496 187254712 /nfs/dbraw/zinc/25/47/12/187254712.db2.gz NMCPFNYWLIXCSX-UHFFFAOYSA-N -1 3 215.039 2.642 50 0 BFAAHM Fc1ccc(-c2ccc(=S)[n-]n2)cc1 ZINC000041214510 343417142 /nfs/dbraw/zinc/41/71/42/343417142.db2.gz TXXAXYKLPACRHD-UHFFFAOYSA-N -1 3 206.245 2.945 50 0 BFAAHM O=C1[N-]C(=O)C(=Cc2cccc(Cl)c2)S1 ZINC000012408977 350556575 /nfs/dbraw/zinc/55/65/75/350556575.db2.gz DTXPSQFSJWKKSG-YVMONPNESA-N -1 3 239.683 2.664 50 0 BFAAHM CCCc1c(C)nc(-c2ccccc2)[n-]c1=O ZINC000005919301 351309681 /nfs/dbraw/zinc/30/96/81/351309681.db2.gz DZHCWTOAXZGSCK-UHFFFAOYSA-N -1 3 228.295 2.698 50 0 BFAAHM C[C@]1(C(=O)Nc2ccccc2[O-])CCCS1 ZINC000095442656 538110728 /nfs/dbraw/zinc/11/07/28/538110728.db2.gz HGRXRRRDOHEJIR-GFCCVEGCSA-N -1 3 237.324 2.616 50 0 BFAAHM Cc1cc(C)c(Br)c([O-])c1 ZINC000082382356 188312574 /nfs/dbraw/zinc/31/25/74/188312574.db2.gz FLGMCSGCDWVXMR-UHFFFAOYSA-N -1 3 201.063 2.772 50 0 BFAAHM O=C1C[C@H](c2ccccc2)c2ccc([O-])cc2O1 ZINC000001668601 357091337 /nfs/dbraw/zinc/09/13/37/357091337.db2.gz FPHAXRIFTRBSSY-CYBMUJFWSA-N -1 3 240.258 2.833 50 0 BFAAHM CC(C)c1nnc([N-]C(=O)c2ccoc2)s1 ZINC000026573419 357319440 /nfs/dbraw/zinc/31/94/40/357319440.db2.gz UDCZWKBHIPBXJH-UHFFFAOYSA-N -1 3 237.284 2.507 50 0 BFAAHM [O-]c1ccccc1N=NCc1ccccc1 ZINC000252602909 363987834 /nfs/dbraw/zinc/98/78/34/363987834.db2.gz FMAMDZRNZSELMT-UHFFFAOYSA-N -1 3 212.252 2.838 50 0 BFAAHM Cc1nc(C)c(Cc2ccc(Cl)cc2)c(=O)[n-]1 ZINC000012653139 370928173 /nfs/dbraw/zinc/92/81/73/370928173.db2.gz WRLWIMBQZJUUDF-UHFFFAOYSA-N -1 3 248.713 2.631 50 0 BFAAHM Cc1ccc(F)cc1C=Cc1nccc(=O)[n-]1 ZINC000390833664 371239433 /nfs/dbraw/zinc/23/94/33/371239433.db2.gz LBYNWTPYSANUBA-HWKANZROSA-N -1 3 230.242 2.800 50 0 BFAAHM O=C(Nc1cc(F)ccc1[O-])[C@H]1CC=CCC1 ZINC000098018454 182350289 /nfs/dbraw/zinc/35/02/89/182350289.db2.gz LASIGHBRVMIVPI-VIFPVBQESA-N -1 3 235.258 2.826 50 0 BFAAHM [O-]c1ccc(Br)c(Cl)c1 ZINC000002545221 183267178 /nfs/dbraw/zinc/26/71/78/183267178.db2.gz FQEYHIPPYOSPLF-UHFFFAOYSA-N -1 3 207.454 2.808 50 0 BFAAHM [O-]c1ccc(C(=S)N2CCCCCC2)cc1 ZINC000013126199 183268122 /nfs/dbraw/zinc/26/81/22/183268122.db2.gz BKPRZAGIVFQQJB-UHFFFAOYSA-N -1 3 235.352 2.944 50 0 BFAAHM [O-]c1cc(Br)cc2[nH]ccc21 ZINC000014983087 183257122 /nfs/dbraw/zinc/25/71/22/183257122.db2.gz HHYWLIRDFVYLRO-UHFFFAOYSA-N -1 3 212.046 2.636 50 0 BFAAHM CCCOc1cc([O-])cc(Br)c1 ZINC000261494154 169315288 /nfs/dbraw/zinc/31/52/88/169315288.db2.gz RDYAZFWZFARONZ-UHFFFAOYSA-N -1 3 231.089 2.944 50 0 BFAAHM CC(C)(C)c1ccc2[n-]cc(C(=O)O)c(=O)c2c1 ZINC000035731175 383869064 /nfs/dbraw/zinc/86/90/64/383869064.db2.gz HZDOTDHRGIDSHM-UHFFFAOYSA-N -1 3 245.278 2.936 50 0 BFAAHM Cc1ccc(C(=O)Nc2ccccc2[O-])cc1 ZINC000000127846 383831190 /nfs/dbraw/zinc/83/11/90/383831190.db2.gz MIDBXGKRBJJUCE-UHFFFAOYSA-N -1 3 227.263 2.953 50 0 BFAAHM C=CN1CCCCC(=C([O-])c2ccccc2)C1=O ZINC000006658275 384160053 /nfs/dbraw/zinc/16/00/53/384160053.db2.gz IOIMHZKQVYKGLR-ZDUSSCGKSA-N -1 3 243.306 2.642 50 0 BFAAHM C[C@H](NC(=O)c1ccccc1[O-])C(C)(C)C ZINC000006668516 384163412 /nfs/dbraw/zinc/16/34/12/384163412.db2.gz IYBICXLRHUZDPV-VIFPVBQESA-N -1 3 221.300 2.557 50 0 BFAAHM O=C1Oc2ccccc2/C1=C/c1cccc([O-])c1 ZINC000061190149 384333549 /nfs/dbraw/zinc/33/35/49/384333549.db2.gz UHYBDARJSVRFKM-LCYFTJDESA-N -1 3 238.242 2.852 50 0 BFAAHM O=C1C=C([O-])CC(/C=C/c2ccccc2)C1 ZINC000100014302 384608345 /nfs/dbraw/zinc/60/83/45/384608345.db2.gz IHWMFTYONQTXED-VOTSOKGWSA-N -1 3 214.264 2.638 50 0 BFAAHM Cc1ccc([C@@H](C)NCc2nc(C)ccc2[O-])o1 ZINC000103340945 384761799 /nfs/dbraw/zinc/76/17/99/384761799.db2.gz CRTRSWGELVYQNB-LLVKDONJSA-N -1 3 246.310 2.848 50 0 BFAAHM O=C([O-])CN1CCC[C@H]1c1ccccc1Cl ZINC000089813481 385212398 /nfs/dbraw/zinc/21/23/98/385212398.db2.gz QXKBEWDIDQYACI-NSHDSACASA-N -1 3 239.702 2.562 50 0 BFAAHM CCO[C@@H](C)c1ccc(-c2nnc(OC)[n-]2)cc1 ZINC000426470860 387572199 /nfs/dbraw/zinc/57/21/99/387572199.db2.gz OIFPKFQCNOTDRJ-VIFPVBQESA-N -1 3 247.298 2.578 50 0 BFAAHM CCO[C@@H](C)c1ccc(-c2n[n-]c(OC)n2)cc1 ZINC000426470860 387572201 /nfs/dbraw/zinc/57/22/01/387572201.db2.gz OIFPKFQCNOTDRJ-VIFPVBQESA-N -1 3 247.298 2.578 50 0 BFAAHM CCO[C@@H](C)c1ccc(-c2nc(OC)n[n-]2)cc1 ZINC000426470860 387572205 /nfs/dbraw/zinc/57/22/05/387572205.db2.gz OIFPKFQCNOTDRJ-VIFPVBQESA-N -1 3 247.298 2.578 50 0 BFAAHM O=C1Nc2ccccc2/C1=C/c1ccc([O-])cc1 ZINC000002939076 388353011 /nfs/dbraw/zinc/35/30/11/388353011.db2.gz PLAOAGFXNCEZMZ-LCYFTJDESA-N -1 3 237.258 2.885 50 0 biogenic BFAAHM [O-]c1ccccc1C=NNc1ccc(F)cc1 ZINC000254736035 388355350 /nfs/dbraw/zinc/35/53/50/388355350.db2.gz AFQACLAZLAEXFK-UHFFFAOYSA-N -1 3 230.242 2.977 50 0 BFAAHM Cc1cnc(NC(=O)c2ccc(C)cc2[O-])s1 ZINC000019839537 388750094 /nfs/dbraw/zinc/75/00/94/388750094.db2.gz TYCUAIUEYOHFMI-UHFFFAOYSA-N -1 3 248.307 2.718 50 0 BFAAHM COc1cccc(-c2ccc(=S)[n-]n2)c1 ZINC000041231202 175233827 /nfs/dbraw/zinc/23/38/27/175233827.db2.gz BRKHZIOGLJREBR-UHFFFAOYSA-N -1 3 218.281 2.815 50 0 BFAAHM COc1cccc(Oc2ccc([O-])cn2)c1 ZINC000261494220 175284881 /nfs/dbraw/zinc/28/48/81/175284881.db2.gz SCBXEBNOKLSKHP-UHFFFAOYSA-N -1 3 217.224 2.588 50 0 BFAAHM COc1cccc2c1-c1c(cccc1[O-])C2=O ZINC000000336559 175300296 /nfs/dbraw/zinc/30/02/96/175300296.db2.gz LIMLPOYHNZZCPB-UHFFFAOYSA-N -1 3 226.231 2.612 50 0 BFAAHM C[C@@H]1CCCCN1Cc1ccc(C(=O)[O-])s1 ZINC000047474186 176073308 /nfs/dbraw/zinc/07/33/08/176073308.db2.gz HOPDZUOXNPWGEI-SECBINFHSA-N -1 3 239.340 2.821 50 0 BFAAHM Cc1ccc(C=Cc2n[nH]c(=S)[n-]2)o1 ZINC000008981636 178355870 /nfs/dbraw/zinc/35/58/70/178355870.db2.gz YDNYUEONBNKKRC-SNAWJCMRSA-N -1 3 207.258 2.539 50 0 BFAAHM Cc1ccc(C=Cc2n[nH]c(=S)[n-]2)cc1 ZINC000016735446 178356489 /nfs/dbraw/zinc/35/64/89/178356489.db2.gz RXGZUZMDXOMBEX-VOTSOKGWSA-N -1 3 217.297 2.946 50 0 BFAAHM CCc1c(C)c2ccc([O-])c(C)c2oc1=O ZINC000000196342 342679635 /nfs/dbraw/zinc/67/96/35/342679635.db2.gz GNXXGLPSRSIGOY-UHFFFAOYSA-N -1 3 218.252 2.678 50 0 BFAAHM CCCc1oc(C(=O)[O-])cc1CN1CCCC1 ZINC000000528429 342689380 /nfs/dbraw/zinc/68/93/80/342689380.db2.gz BEVFYPNHCDGTJQ-UHFFFAOYSA-N -1 3 237.299 2.526 50 0 BFAAHM CCCc1cc(=O)[n-]c(Nc2ccc(F)cc2)n1 ZINC000005625388 342767406 /nfs/dbraw/zinc/76/74/06/342767406.db2.gz FDMYRHFIMCLVIF-UHFFFAOYSA-N -1 3 247.273 2.605 50 0 BFAAHM CC(C)c1nn2c([n-]1)c1ccccc1nc2=S ZINC000012243750 342848344 /nfs/dbraw/zinc/84/83/44/342848344.db2.gz IUGWUOSFOGGGBF-UHFFFAOYSA-N -1 3 244.323 2.690 50 0 BFAAHM c1ccc([N-]c2nnc(-c3ccccn3)o2)cc1 ZINC000196804115 398306592 /nfs/dbraw/zinc/30/65/92/398306592.db2.gz CSOJDZMPMIGBCH-UHFFFAOYSA-N -1 3 238.250 2.875 50 0 BFAAHM Cc1c(N)c([O-])c(Cl)c(C)c1Cl ZINC000020134810 342971136 /nfs/dbraw/zinc/97/11/36/342971136.db2.gz GTADDOTYUYZQNY-UHFFFAOYSA-N -1 3 206.072 2.898 50 0 BFAAHM Cc1c(F)c([O-])ccc1Br ZINC000141232137 345839424 /nfs/dbraw/zinc/83/94/24/345839424.db2.gz RWLJENRVVKIEMC-UHFFFAOYSA-N -1 3 205.026 2.602 50 0 BFAAHM CCc1nc(CC)c(-c2ccccc2)c(=O)[n-]1 ZINC000004565519 346250930 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240.258 2.833 50 0 BFAAHM CC(C)(C)OC(=O)Nc1cc([O-])ccc1F ZINC000144615055 368393882 /nfs/dbraw/zinc/39/38/82/368393882.db2.gz XFWNAVKWCCUQAL-UHFFFAOYSA-N -1 3 227.235 2.878 50 0 BFAAHM CO[N-]C(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000009497686 374141500 /nfs/dbraw/zinc/14/15/00/374141500.db2.gz STFILSMLHKQDTA-UHFFFAOYSA-N -1 3 241.290 2.574 50 0 BFAAHM O=C([N-]O[C@H]1CCCCO1)C1CCCCCC1 ZINC000072078111 182285073 /nfs/dbraw/zinc/28/50/73/182285073.db2.gz BBQAOVIRDBKQFY-LBPRGKRZSA-N -1 3 241.331 2.531 50 0 BFAAHM O=C([N-]c1nc2ccccc2s1)c1ccno1 ZINC000009625035 182398461 /nfs/dbraw/zinc/39/84/61/182398461.db2.gz CKONTJVLAOIAEP-UHFFFAOYSA-N -1 3 245.263 2.537 50 0 BFAAHM O=C([O-])c1ccc(CNCc2ccccc2)cc1 ZINC000000258682 182566035 /nfs/dbraw/zinc/56/60/35/182566035.db2.gz XRCNKDDGDMDMDE-UHFFFAOYSA-N -1 3 241.290 2.675 50 0 in-vitro BFAAHM [O-]c1ccc(-c2ccc(O)cc2)cc1F ZINC000065339956 183264895 /nfs/dbraw/zinc/26/48/95/183264895.db2.gz QVQNAAFDYYJACI-UHFFFAOYSA-N -1 3 204.200 2.904 50 0 BFAAHM [O-]c1ccc(-c2noc(C3CCC3)n2)cc1 ZINC000034956047 183266099 /nfs/dbraw/zinc/26/60/99/183266099.db2.gz MTDJBPHHGRVOQL-UHFFFAOYSA-N -1 3 216.240 2.710 50 0 BFAAHM [O-]c1cc(Cl)cc(OC(F)(F)F)c1 ZINC000038529965 183258880 /nfs/dbraw/zinc/25/88/80/183258880.db2.gz GDQVMGRMDBOXLX-UHFFFAOYSA-N -1 3 212.554 2.944 50 0 BFAAHM [O-]c1ccc2ncc(Br)cc2c1F ZINC000098213233 183286815 /nfs/dbraw/zinc/28/68/15/183286815.db2.gz RSKALZMTGBDQOA-UHFFFAOYSA-N -1 3 242.047 2.842 50 0 BFAAHM [O-]c1ccccc1-c1cc[nH]c(=S)n1 ZINC000006059909 183298595 /nfs/dbraw/zinc/29/85/95/183298595.db2.gz VEJSONUNEJJSPW-UHFFFAOYSA-N -1 3 204.254 2.512 50 0 BFAAHM CC(C)(C)OC(=O)Nc1ccc([O-])cc1F ZINC000066055057 383845112 /nfs/dbraw/zinc/84/51/12/383845112.db2.gz OFMBTCUVYCQPQI-UHFFFAOYSA-N -1 3 227.235 2.878 50 0 BFAAHM CCCc1cc(=O)[n-]c(-c2cccc(C)c2)n1 ZINC000013468368 384360183 /nfs/dbraw/zinc/36/01/83/384360183.db2.gz SKMUXFIBTBCTNG-UHFFFAOYSA-N -1 3 228.295 2.698 50 0 BFAAHM Cc1ccc(C(=O)NCc2ccccc2)c([O-])c1 ZINC000005557697 385173218 /nfs/dbraw/zinc/17/32/18/385173218.db2.gz YBJOVPRFVYGPJG-UHFFFAOYSA-N -1 3 241.290 2.631 50 0 BFAAHM CC(=O)c1cc([O-])c(SC(C)C)nc1C ZINC000001382950 386042784 /nfs/dbraw/zinc/04/27/84/386042784.db2.gz RANNPHFNGYULTQ-UHFFFAOYSA-N -1 3 225.313 2.799 50 0 BFAAHM O=c1ccnc(C=Cc2sccc2Cl)[n-]1 ZINC000225588718 398073612 /nfs/dbraw/zinc/07/36/12/398073612.db2.gz SGLTXNGPRPKFMB-OWOJBTEDSA-N -1 3 238.699 2.655 50 0 BFAAHM CC1=CCN(Cc2cccc(C(=O)[O-])c2)CC1 ZINC000075423240 168116419 /nfs/dbraw/zinc/11/64/19/168116419.db2.gz ZFGKORSXELDFTN-UHFFFAOYSA-N -1 3 231.295 2.537 50 0 BFAAHM CCC(=O)c1ccc(Br)cc1[O-] ZINC000000153475 168255308 /nfs/dbraw/zinc/25/53/08/168255308.db2.gz CPZPNEVIZAJTDT-UHFFFAOYSA-N -1 3 229.073 2.747 50 0 BFAAHM CCOC(=O)c1cc2oc(C)cc2c([O-])c1 ZINC000034604715 170293144 /nfs/dbraw/zinc/29/31/44/170293144.db2.gz FUMIJABWOZOAAU-UHFFFAOYSA-N -1 3 220.224 2.624 50 0 BFAAHM CC[C@@H](C)c1ccc(NC(C)=O)c([O-])c1 ZINC000000373624 170804382 /nfs/dbraw/zinc/80/43/82/170804382.db2.gz 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ZINC000017837262 342928360 /nfs/dbraw/zinc/92/83/60/342928360.db2.gz BVCFRCXNYKHHCX-UHFFFAOYSA-N -1 3 237.353 2.815 50 0 BFAAHM CC(C)Cc1csc2[n-]c(=S)nc(N)c12 ZINC000012324347 350049781 /nfs/dbraw/zinc/04/97/81/350049781.db2.gz CZFKDYRURWHJLD-UHFFFAOYSA-N -1 3 239.369 2.761 50 0 BFAAHM c1ccc(Oc2ccccc2-c2nnn[n-]2)cc1 ZINC000090751791 191023688 /nfs/dbraw/zinc/02/36/88/191023688.db2.gz GHCLLWCBVCNWTJ-UHFFFAOYSA-N -1 3 238.250 2.659 50 0 BFAAHM c1ccc(Oc2ccccc2-c2nn[n-]n2)cc1 ZINC000090751791 191023692 /nfs/dbraw/zinc/02/36/92/191023692.db2.gz GHCLLWCBVCNWTJ-UHFFFAOYSA-N -1 3 238.250 2.659 50 0 BFAAHM NN=C(/C=C/c1ccccc1)c1ccccc1[O-] ZINC000002566105 353476292 /nfs/dbraw/zinc/47/62/92/353476292.db2.gz AVMGXXCTNFBLOD-IJCCGVNOSA-N -1 3 238.290 2.768 50 0 BFAAHM Cc1ccc(CC(=O)C=C([O-])C(F)(F)F)cc1 ZINC000101691750 356469842 /nfs/dbraw/zinc/46/98/42/356469842.db2.gz FOTCJBROBGJIIQ-UHFFFAOYSA-N -1 3 244.212 2.628 50 0 BFAAHM Cc1ccc(CC([O-])=CC(=O)C(F)(F)F)cc1 ZINC000101691750 356469845 /nfs/dbraw/zinc/46/98/45/356469845.db2.gz FOTCJBROBGJIIQ-UHFFFAOYSA-N -1 3 244.212 2.628 50 0 BFAAHM Cn1[n-]c(=O)cc1-c1ccc(Cl)cc1F ZINC000075284506 358099563 /nfs/dbraw/zinc/09/95/63/358099563.db2.gz VFKLDGMMDOFCCG-UHFFFAOYSA-N -1 3 226.638 2.585 50 0 BFAAHM CCCc1cc2c3c(c(=O)oc2cc1[O-])CCC3 ZINC000000123031 359617538 /nfs/dbraw/zinc/61/75/38/359617538.db2.gz GHJWXFGKLYOTDZ-UHFFFAOYSA-N -1 3 244.290 2.940 50 0 biogenic BFAAHM Cc1ccc([O-])c(C(=O)NCc2ccccc2)c1 ZINC000007608873 363927101 /nfs/dbraw/zinc/92/71/01/363927101.db2.gz QFUVKFBKEKSETN-UHFFFAOYSA-N -1 3 241.290 2.631 50 0 BFAAHM O=C(Cc1ccsc1)Nc1ccccc1[O-] ZINC000012877542 182059392 /nfs/dbraw/zinc/05/93/92/182059392.db2.gz KGXVVEUWXTVKCR-UHFFFAOYSA-N -1 3 233.292 2.635 50 0 BFAAHM O=C(Nc1ccc(=S)[n-]n1)c1cccc(F)c1 ZINC000061966012 182352849 /nfs/dbraw/zinc/35/28/49/182352849.db2.gz AJFOHXNVSACPPH-UHFFFAOYSA-N -1 3 249.270 2.531 50 0 BFAAHM O=C(Nc1ccccc1)c1cc([O-])ccc1F ZINC000261494503 182376832 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MLZQBMZXBHDWJM-UHFFFAOYSA-N -1 3 236.325 2.566 50 0 BFAAHM S=c1nc(Nc2ccccc2)[nH]c(=S)[n-]1 ZINC000002019480 183315446 /nfs/dbraw/zinc/31/54/46/183315446.db2.gz MLZQBMZXBHDWJM-UHFFFAOYSA-N -1 3 236.325 2.566 50 0 BFAAHM CCCOc1c(Cl)ccc([O-])c1F ZINC000261494129 169314166 /nfs/dbraw/zinc/31/41/66/169314166.db2.gz QOHVEHVBXPHEKL-UHFFFAOYSA-N -1 3 204.628 2.974 50 0 BFAAHM O=C([O-])CCNCc1ccc(-c2ccccc2)o1 ZINC000041689200 384196062 /nfs/dbraw/zinc/19/60/62/384196062.db2.gz CUUWUZNUHLVJAO-UHFFFAOYSA-N -1 3 245.278 2.511 50 0 BFAAHM Cc1cc(F)cc(Br)c1[O-] ZINC000097437902 384520266 /nfs/dbraw/zinc/52/02/66/384520266.db2.gz CRFKFEAHGVZUFU-UHFFFAOYSA-N -1 3 205.026 2.602 50 0 BFAAHM CN(Cc1ccccc1)C(=O)c1ccc([O-])cc1 ZINC000019838739 384543483 /nfs/dbraw/zinc/54/34/83/384543483.db2.gz MEDYNGXKKXEBEX-UHFFFAOYSA-N -1 3 241.290 2.664 50 0 BFAAHM C[C@@H](NCc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000019787729 384539075 /nfs/dbraw/zinc/53/90/75/384539075.db2.gz SCEUSADETKMIQZ-ZCFIWIBFSA-N -1 3 248.109 2.556 50 0 BFAAHM CCc1ccc(C2CC(=O)C=C([O-])C2)cc1 ZINC000100152828 384621638 /nfs/dbraw/zinc/62/16/38/384621638.db2.gz UWYXYUUAKSBXRP-UHFFFAOYSA-N -1 3 216.280 2.655 50 0 BFAAHM CC1(C)[C@H]2CC[C@]1(C)C([O-])=C2C(=O)C(F)(F)F ZINC000100650199 384649445 /nfs/dbraw/zinc/64/94/45/384649445.db2.gz ISLOIHOAZDSEAJ-OKTBNZSVSA-N -1 3 248.244 2.759 50 0 BFAAHM O=[N+](Nc1ccc([O-])cc1)c1ccc([O-])cc1 ZINC000368046776 384692684 /nfs/dbraw/zinc/69/26/84/384692684.db2.gz GNUFJJNQCRXCAY-UHFFFAOYSA-O -1 3 231.231 2.535 50 0 BFAAHM CCCCNC(=O)c1c[n-]nc1-c1cccs1 ZINC000072329440 384801536 /nfs/dbraw/zinc/80/15/36/384801536.db2.gz ZSSNRSPESUCVGI-UHFFFAOYSA-N -1 3 249.339 2.668 50 0 BFAAHM [O-]c1c(Cl)cccc1OC(F)(F)F ZINC000238720311 386526986 /nfs/dbraw/zinc/52/69/86/386526986.db2.gz CQJQVSGHNPDZRQ-UHFFFAOYSA-N -1 3 212.554 2.944 50 0 BFAAHM CCO[C@H](C)c1ccc(-c2nnc(OC)[n-]2)cc1 ZINC000426470859 387571289 /nfs/dbraw/zinc/57/12/89/387571289.db2.gz OIFPKFQCNOTDRJ-SECBINFHSA-N -1 3 247.298 2.578 50 0 BFAAHM CCO[C@H](C)c1ccc(-c2n[n-]c(OC)n2)cc1 ZINC000426470859 387571292 /nfs/dbraw/zinc/57/12/92/387571292.db2.gz OIFPKFQCNOTDRJ-SECBINFHSA-N -1 3 247.298 2.578 50 0 BFAAHM CCO[C@H](C)c1ccc(-c2nc(OC)n[n-]2)cc1 ZINC000426470859 387571297 /nfs/dbraw/zinc/57/12/97/387571297.db2.gz OIFPKFQCNOTDRJ-SECBINFHSA-N -1 3 247.298 2.578 50 0 BFAAHM CC1CCN(CCC(=O)c2ccc([O-])cc2)CC1 ZINC000000758176 168178702 /nfs/dbraw/zinc/17/87/02/168178702.db2.gz STBLKXKOLVJJAU-UHFFFAOYSA-N -1 3 247.338 2.697 50 0 BFAAHM CCOC(=O)c1oc2cccc([O-])c2c1C ZINC000000195162 170309785 /nfs/dbraw/zinc/30/97/85/170309785.db2.gz NBTXBAOGAXOKEV-UHFFFAOYSA-N -1 3 220.224 2.624 50 0 BFAAHM CC(C)c1nnc([N-]C(=O)c2ccco2)s1 ZINC000018066474 519890457 /nfs/dbraw/zinc/89/04/57/519890457.db2.gz HZLAEUNOAICPNN-UHFFFAOYSA-N -1 3 237.284 2.507 50 0 BFAAHM Cc1ccc(F)cc1C=Cc1nccc(=O)[n-]1 ZINC000777918275 585723703 /nfs/dbraw/zinc/72/37/03/585723703.db2.gz LBYNWTPYSANUBA-HYXAFXHYSA-N -1 3 230.242 2.800 50 0 BFAAHM CCO[C@H](C)c1ccc(-c2cc(=O)[n-]cn2)cc1 ZINC001506410003 964401041 /nfs/dbraw/zinc/40/10/41/964401041.db2.gz QLLPEJATIODAOO-SNVBAGLBSA-N -1 3 244.294 2.947 50 0 BFAAHM Cc1cc([O-])c(-c2cc[nH]n2)cc1Cl ZINC000100130978 178192704 /nfs/dbraw/zinc/19/27/04/178192704.db2.gz ZACPHJJGWLADHD-UHFFFAOYSA-N -1 3 208.648 2.744 50 0 BFAAHM Cc1ccc(C(=O)N(C)Cc2ccco2)c([O-])c1 ZINC000012926234 178378527 /nfs/dbraw/zinc/37/85/27/178378527.db2.gz KLTWCZRAOMKEOJ-UHFFFAOYSA-N -1 3 245.278 2.566 50 0 BFAAHM Cc1c([O-])ccc2c3c(c(=O)oc12)CCCC3 ZINC000000083600 342673401 /nfs/dbraw/zinc/67/34/01/342673401.db2.gz OLCPVIMTGKFYJC-UHFFFAOYSA-N -1 3 230.263 2.686 50 0 BFAAHM CC(=O)Nc1c([O-])ccc2ccccc21 ZINC000000402561 342686699 /nfs/dbraw/zinc/68/66/99/342686699.db2.gz ABBNXJIPPYAOSC-UHFFFAOYSA-N -1 3 201.225 2.504 50 0 BFAAHM Cc1ccc([O-])c(C(=O)N2CCCCCC2)c1 ZINC000012998435 343068292 /nfs/dbraw/zinc/06/82/92/343068292.db2.gz OQMVQKWJLOLVFS-UHFFFAOYSA-N -1 3 233.311 2.717 50 0 BFAAHM CC(C)COc1ncc(C(F)(F)F)cc1[O-] ZINC000261493582 187842915 /nfs/dbraw/zinc/84/29/15/187842915.db2.gz FCVJCXJDGUUDJX-UHFFFAOYSA-N -1 3 235.205 2.841 50 0 BFAAHM O=C(Nc1ccccc1F)c1cccc([O-])c1 ZINC000000033053 182379390 /nfs/dbraw/zinc/37/93/90/182379390.db2.gz JUOLLROLRJWOTP-UHFFFAOYSA-N -1 3 231.226 2.784 50 0 BFAAHM O=C(Nc1cccc(F)c1)c1ccc([O-])cc1 ZINC000019839513 182370087 /nfs/dbraw/zinc/37/00/87/182370087.db2.gz GSPMYUWFWNYBFI-UHFFFAOYSA-N -1 3 231.226 2.784 50 0 BFAAHM O=C(Nc1ccccc1[O-])c1cccnc1Cl ZINC000000983995 182381050 /nfs/dbraw/zinc/38/10/50/182381050.db2.gz BGPHHUWYPVJKBY-UHFFFAOYSA-N -1 3 248.669 2.693 50 0 BFAAHM O=C(OCc1ccccc1F)c1ccc([O-])cc1 ZINC000003237846 182606502 /nfs/dbraw/zinc/60/65/02/182606502.db2.gz CGRSQHJUAOEMJZ-UHFFFAOYSA-N -1 3 246.237 2.888 50 0 BFAAHM O=c1c([O-])c(-c2cccnc2)oc2ccccc12 ZINC000000115150 182986049 /nfs/dbraw/zinc/98/60/49/182986049.db2.gz KFUIWHFMQRLXRZ-UHFFFAOYSA-N -1 3 239.230 2.561 50 0 BFAAHM [O-]c1ccc(C(=S)N2CCCCC2)cc1 ZINC000013130080 183267245 /nfs/dbraw/zinc/26/72/45/183267245.db2.gz AXYKPBYGQHHZIY-UHFFFAOYSA-N -1 3 221.325 2.554 50 0 BFAAHM [O-]c1cncc2ccc(Br)cc12 ZINC000071864267 183305193 /nfs/dbraw/zinc/30/51/93/183305193.db2.gz KXGSBBRPEPMUTK-UHFFFAOYSA-N -1 3 224.057 2.703 50 0 BFAAHM CCCOCc1ccc([O-])c2ncccc12 ZINC000002269592 169309442 /nfs/dbraw/zinc/30/94/42/169309442.db2.gz DQZHKQYVEGZFRE-UHFFFAOYSA-N -1 3 217.268 2.867 50 0 BFAAHM CCCOc1c(F)cc([O-])cc1Cl ZINC000261493835 169313617 /nfs/dbraw/zinc/31/36/17/169313617.db2.gz KFGXJLZWPLWYBJ-UHFFFAOYSA-N -1 3 204.628 2.974 50 0 BFAAHM O=Cc1nc(-c2ccccc2)[n-]c1Cl ZINC000000167414 383839029 /nfs/dbraw/zinc/83/90/29/383839029.db2.gz CCXUATWKEDQRMP-UHFFFAOYSA-N -1 3 206.632 2.543 50 0 BFAAHM O=Cc1[n-]c(-c2ccccc2)nc1Cl ZINC000000167414 383839036 /nfs/dbraw/zinc/83/90/36/383839036.db2.gz CCXUATWKEDQRMP-UHFFFAOYSA-N -1 3 206.632 2.543 50 0 BFAAHM O=Cc1cc(OCc2ccccc2)ccc1[O-] ZINC000000447867 383868716 /nfs/dbraw/zinc/86/87/16/383868716.db2.gz QIQZAISWDRNIFG-UHFFFAOYSA-N -1 3 228.247 2.784 50 0 BFAAHM CC(=O)c1cc(C(F)(F)F)ccc1[O-] ZINC000036420617 383901807 /nfs/dbraw/zinc/90/18/07/383901807.db2.gz BRSHLOIZDJDEPI-UHFFFAOYSA-N -1 3 204.147 2.614 50 0 BFAAHM COc1ncccc1-c1ccc([O-])c(C(C)=O)c1 ZINC000067967157 383961939 /nfs/dbraw/zinc/96/19/39/383961939.db2.gz DJZRNZYYVWXBGH-UHFFFAOYSA-N -1 3 243.262 2.665 50 0 BFAAHM Cc1nc(-c2cccc(Cl)c2)[n-]c(=O)c1C ZINC000037947668 384046115 /nfs/dbraw/zinc/04/61/15/384046115.db2.gz WRSDRBAUGSJEBN-UHFFFAOYSA-N -1 3 234.686 2.707 50 0 BFAAHM C[C@H](NCc1c(Cl)cccc1Cl)C(=O)[O-] ZINC000019787733 384538554 /nfs/dbraw/zinc/53/85/54/384538554.db2.gz ZVDILYWGTUOROX-LURJTMIESA-N -1 3 248.109 2.556 50 0 BFAAHM COCc1cc(C(C)(C)C)cc(COC)c1[O-] ZINC000085223861 384926870 /nfs/dbraw/zinc/92/68/70/384926870.db2.gz SHDBJOYDLRRTRA-UHFFFAOYSA-N -1 3 238.327 2.983 50 0 BFAAHM CCc1c(C)nc(Nc2ccc(F)cc2)[n-]c1=O ZINC000057330679 384938128 /nfs/dbraw/zinc/93/81/28/384938128.db2.gz LTNURAMGCHEKGR-UHFFFAOYSA-N -1 3 247.273 2.523 50 0 BFAAHM Cc1nc(-c2cc(F)ccc2[O-])cs1 ZINC000085389662 384942280 /nfs/dbraw/zinc/94/22/80/384942280.db2.gz ZPWOYAQNLTWCHB-UHFFFAOYSA-N -1 3 209.245 2.963 50 0 BFAAHM COC(=O)c1cc2cc(Cl)sc2[n-]1 ZINC000034638890 385287123 /nfs/dbraw/zinc/28/71/23/385287123.db2.gz PUVPNBQYYYYQCY-UHFFFAOYSA-N -1 3 215.661 2.669 50 0 BFAAHM CCc1cc(C(=O)N2CCC[C@H](C)C2)ccc1[O-] ZINC000291490366 385880114 /nfs/dbraw/zinc/88/01/14/385880114.db2.gz SPEASOITNQKICP-NSHDSACASA-N -1 3 247.338 2.827 50 0 BFAAHM CC1(C)Cc2n[n-]c(-c3cccnc3)c2C(=O)C1 ZINC000004075052 388390641 /nfs/dbraw/zinc/39/06/41/388390641.db2.gz NNWACTABQWBOBT-UHFFFAOYSA-N -1 3 241.294 2.627 50 0 BFAAHM CC1(C)Cc2[n-]nc(-c3cccnc3)c2C(=O)C1 ZINC000004075052 388390643 /nfs/dbraw/zinc/39/06/43/388390643.db2.gz NNWACTABQWBOBT-UHFFFAOYSA-N -1 3 241.294 2.627 50 0 BFAAHM Cc1ccc(C(=O)Nc2ccncc2C)c([O-])c1 ZINC000069586132 388421429 /nfs/dbraw/zinc/42/14/29/388421429.db2.gz MSOJRDHTEMKILP-UHFFFAOYSA-N -1 3 242.278 2.656 50 0 BFAAHM CCCCCC(=O)C=C([O-])C(F)(F)F ZINC000101020100 409820858 /nfs/dbraw/zinc/82/08/58/409820858.db2.gz WTGJRAPUILKZRW-UHFFFAOYSA-N -1 3 210.195 2.657 50 0 BFAAHM CCCCCC([O-])=CC(=O)C(F)(F)F ZINC000101020100 409820868 /nfs/dbraw/zinc/82/08/68/409820868.db2.gz WTGJRAPUILKZRW-UHFFFAOYSA-N -1 3 210.195 2.657 50 0 BFAAHM CCOC(=O)c1sc(-c2ccccc2)nc1[O-] ZINC000000120537 170310343 /nfs/dbraw/zinc/31/03/43/170310343.db2.gz QKRYFBKKMLYRHO-UHFFFAOYSA-N -1 3 249.291 2.692 50 0 BFAAHM CC[C@@]1(C)Cc2ccccc2-c2nc[n-]c(=O)c21 ZINC000017057368 171208517 /nfs/dbraw/zinc/20/85/17/171208517.db2.gz UTJRGNCYPLAFDJ-HNNXBMFYSA-N -1 3 240.306 2.661 50 0 BFAAHM COc1ccc(C(F)(F)F)c(F)c1[O-] ZINC000261493703 175070012 /nfs/dbraw/zinc/07/00/12/175070012.db2.gz HMLYTIRELRDCRR-UHFFFAOYSA-N -1 3 210.126 2.559 50 0 BFAAHM C[C@H](c1ccc(C(=O)[O-])o1)N1CCCCC1 ZINC000004690255 177033257 /nfs/dbraw/zinc/03/32/57/177033257.db2.gz GHIVIJCNBBEVPR-SECBINFHSA-N -1 3 223.272 2.525 50 0 BFAAHM O=Cc1cc([O-])cc(OCc2ccccc2F)c1 ZINC000114440906 491125606 /nfs/dbraw/zinc/12/56/06/491125606.db2.gz QAHGUHISNCAZOX-UHFFFAOYSA-N -1 3 246.237 2.923 50 0 BFAAHM Cc1cncc(/C=C\c2cc([O-])cc(F)c2)n1 ZINC000588615176 959603920 /nfs/dbraw/zinc/60/39/20/959603920.db2.gz GHZLSSOLUWIZQO-IHWYPQMZSA-N -1 3 230.242 2.800 50 0 BFAAHM CO[C@@H](C)c1ccc(-c2cc(=O)[n-]cn2)cc1 ZINC001506420204 988782167 /nfs/dbraw/zinc/78/21/67/988782167.db2.gz YEPGEMHYNZGSDG-VIFPVBQESA-N -1 3 230.267 2.557 50 0 BFAAHM Cc1cc(F)c(Br)cc1[O-] ZINC000098210755 178074152 /nfs/dbraw/zinc/07/41/52/178074152.db2.gz NOJDAPWTVVCMGC-UHFFFAOYSA-N -1 3 205.026 2.602 50 0 BFAAHM CCC(CC)C(=O)Nc1ccccc1[O-] ZINC000000363840 168340877 /nfs/dbraw/zinc/34/08/77/168340877.db2.gz ZHIXKMXOQAKAKN-UHFFFAOYSA-N -1 3 207.273 2.767 50 0 BFAAHM Cc1cc([O-])c(C=O)c(C)c1Br ZINC000040175360 178196168 /nfs/dbraw/zinc/19/61/68/178196168.db2.gz ORASDZXTDQUBJD-UHFFFAOYSA-N -1 3 229.073 2.584 50 0 BFAAHM Nc1ccc([O-])c(-c2nc3ccccc3o2)c1 ZINC000000125049 342675721 /nfs/dbraw/zinc/67/57/21/342675721.db2.gz JVPMCQUVQZEYKJ-UHFFFAOYSA-N -1 3 226.235 2.783 50 0 biogenic BFAAHM Nc1ccc(Cl)cc1C(=O)c1cccc([O-])c1 ZINC000000163506 342678653 /nfs/dbraw/zinc/67/86/53/342678653.db2.gz QNYBTFDZVVAFOA-UHFFFAOYSA-N -1 3 247.681 2.859 50 0 BFAAHM O=C(CCc1ccccc1)Nc1ccccc1[O-] ZINC000000362826 342684956 /nfs/dbraw/zinc/68/49/56/342684956.db2.gz QQGJTQIOLXPXMV-UHFFFAOYSA-N -1 3 241.290 2.964 50 0 BFAAHM Cc1c([O-])ccc2c3c(c(=O)oc12)CC[C@H](C)C3 ZINC000000616391 342691107 /nfs/dbraw/zinc/69/11/07/342691107.db2.gz GOVCMCBRRHXKQX-QMMMGPOBSA-N -1 3 244.290 2.932 50 0 BFAAHM CC(C)(C)CC(=O)Nc1ccccc1[O-] ZINC000012998444 342862875 /nfs/dbraw/zinc/86/28/75/342862875.db2.gz BECOEELWDXAZBL-UHFFFAOYSA-N -1 3 207.273 2.767 50 0 BFAAHM O=c1cc(-c2ccc(Cl)cc2)[nH]c(=S)[n-]1 ZINC000016972267 342918330 /nfs/dbraw/zinc/91/83/30/342918330.db2.gz LTQWTYKQCZSHGX-UHFFFAOYSA-N -1 3 238.699 2.753 50 0 BFAAHM O=C(c1cccc([O-])c1)N1CCCCCCC1 ZINC000020266271 342979347 /nfs/dbraw/zinc/97/93/47/342979347.db2.gz GKMMPLQOKQZGPL-UHFFFAOYSA-N -1 3 233.311 2.799 50 0 BFAAHM C/C=C(\C)c1nnc([N-]C(=O)c2ccco2)s1 ZINC000000618445 343269902 /nfs/dbraw/zinc/26/99/02/343269902.db2.gz YXUYSGKSNQCRGO-XVNBXDOJSA-N -1 3 249.295 2.807 50 0 BFAAHM CC(C)c1noc(-c2ccc([O-])cc2)n1 ZINC000036047764 343307261 /nfs/dbraw/zinc/30/72/61/343307261.db2.gz JIAKSCRPRKEHHG-UHFFFAOYSA-N -1 3 204.229 2.566 50 0 BFAAHM C[C@H]1CC(C)(C)N(C)c2cc([O-])c(C=O)cc21 ZINC000081223233 345900013 /nfs/dbraw/zinc/90/00/13/345900013.db2.gz RJXNFWFYOYFLIP-VIFPVBQESA-N -1 3 233.311 2.927 50 0 BFAAHM Cc1ccccc1CC(=O)Nc1ccccc1[O-] ZINC000009478212 179260451 /nfs/dbraw/zinc/26/04/51/179260451.db2.gz RSVTWNDKJLXHFB-UHFFFAOYSA-N -1 3 241.290 2.882 50 0 BFAAHM O=C([O-])c1cnccc1Nc1ccccc1 ZINC000088109608 191000763 /nfs/dbraw/zinc/00/07/63/191000763.db2.gz YRZXKFNAQGSFCB-UHFFFAOYSA-N -1 3 214.224 2.523 50 0 BFAAHM Cc1ccc(NC(=O)c2ccco2)c([O-])c1 ZINC000001017071 350979056 /nfs/dbraw/zinc/97/90/56/350979056.db2.gz OJXFGOLAPIKVGO-UHFFFAOYSA-N -1 3 217.224 2.546 50 0 BFAAHM Cc1cccc(C=Cc2nccc(=O)[n-]2)c1C ZINC000089686332 538582100 /nfs/dbraw/zinc/58/21/00/538582100.db2.gz NPSVUEWSTFBHCI-VOTSOKGWSA-N -1 3 226.279 2.557 50 0 BFAAHM COc1ccc([O-])c(-c2ccc(C(C)C)nn2)c1 ZINC000426434779 200986360 /nfs/dbraw/zinc/98/63/60/200986360.db2.gz BLGYRSWIKCWXMP-UHFFFAOYSA-N -1 3 244.294 2.981 50 0 BFAAHM Cc1cc([O-])ccc1C(=O)N(C)C[C@@H]1CC1(C)C ZINC000584887860 369036225 /nfs/dbraw/zinc/03/62/25/369036225.db2.gz FVQWLZZDWHOCHF-NSHDSACASA-N -1 3 247.338 2.819 50 0 BFAAHM Cc1ccc([O-])c(C(=O)N2CCC[C@H](C)C2)c1 ZINC000019837464 371192248 /nfs/dbraw/zinc/19/22/48/371192248.db2.gz IDMWNILZUZYJRQ-NSHDSACASA-N -1 3 233.311 2.573 50 0 BFAAHM O=C(Nc1cc(F)ccc1[O-])[C@@H]1CC=CCC1 ZINC000098018455 182349312 /nfs/dbraw/zinc/34/93/12/182349312.db2.gz LASIGHBRVMIVPI-SECBINFHSA-N -1 3 235.258 2.826 50 0 BFAAHM O=C(Nc1ccccc1[O-])NC1CCCCC1 ZINC000000409062 182380118 /nfs/dbraw/zinc/38/01/18/182380118.db2.gz IQUBMVDKJOJRJK-UHFFFAOYSA-N -1 3 234.299 2.846 50 0 BFAAHM O=C(Nc1ccccc1[O-])C1CCCCC1 ZINC000000362820 182380509 /nfs/dbraw/zinc/38/05/09/182380509.db2.gz LPODFVORBFGQCP-UHFFFAOYSA-N -1 3 219.284 2.911 50 0 BFAAHM O=C([N-]c1cnoc1)c1c(F)cccc1Cl ZINC000075170852 182397253 /nfs/dbraw/zinc/39/72/53/182397253.db2.gz QDXLOXOOUUHLOB-UHFFFAOYSA-N -1 3 240.621 2.719 50 0 BFAAHM O=C1Nc2ccccc2/C1=C/c1cccc([O-])c1 ZINC000002616192 182824883 /nfs/dbraw/zinc/82/48/83/182824883.db2.gz VHVCSZNJCUZDOG-LCYFTJDESA-N -1 3 237.258 2.885 50 0 biogenic BFAAHM [O-]c1ccc(OC(F)(F)F)c(Cl)c1 ZINC000002540210 183276697 /nfs/dbraw/zinc/27/66/97/183276697.db2.gz ZDKAPCMMTRJKTR-UHFFFAOYSA-N -1 3 212.554 2.944 50 0 BFAAHM [O-]c1cc(Br)cc2cccnc12 ZINC000013222978 183256469 /nfs/dbraw/zinc/25/64/69/183256469.db2.gz IMUJTAIQEBHAMT-UHFFFAOYSA-N -1 3 224.057 2.703 50 0 BFAAHM S=c1[n-]c(C=Cc2ccccc2)n[nH]1 ZINC000008981640 183315364 /nfs/dbraw/zinc/31/53/64/183315364.db2.gz ALHGVKAIXXQXJE-VOTSOKGWSA-N -1 3 203.270 2.638 50 0 BFAAHM CCCOc1ncc(C(F)(F)F)cc1[O-] ZINC000261493847 169328157 /nfs/dbraw/zinc/32/81/57/169328157.db2.gz KPMPILMRCULULW-UHFFFAOYSA-N -1 3 221.178 2.595 50 0 BFAAHM Cc1ccc(C(=O)Nc2ccc(N)cc2[O-])cc1 ZINC000000395031 383863556 /nfs/dbraw/zinc/86/35/56/383863556.db2.gz XAHAZTMHARGVKP-UHFFFAOYSA-N -1 3 242.278 2.535 50 0 BFAAHM CC(C)(C)c1cc([N-]C(=O)c2ccco2)no1 ZINC000001056319 383888257 /nfs/dbraw/zinc/88/82/57/383888257.db2.gz MPHNYXGIZYEALO-UHFFFAOYSA-N -1 3 234.255 2.817 50 0 BFAAHM Cc1cc(=O)[n-]c(C=Cc2cc(F)ccc2F)n1 ZINC000339115327 383898304 /nfs/dbraw/zinc/89/83/04/383898304.db2.gz DLTQRIUFQMVJEJ-DJWKRKHSSA-N -1 3 248.232 2.939 50 0 BFAAHM Cc1cc(C(=O)[N-]c2ccc(F)cc2F)on1 ZINC000006738050 384165771 /nfs/dbraw/zinc/16/57/71/384165771.db2.gz WKIMLBRFRFXJNX-UHFFFAOYSA-N -1 3 238.193 2.514 50 0 BFAAHM CC(=O)c1cc(C)c(Br)cc1[O-] ZINC000012359527 384313737 /nfs/dbraw/zinc/31/37/37/384313737.db2.gz BPQABGQSVOUODJ-UHFFFAOYSA-N -1 3 229.073 2.666 50 0 BFAAHM Cc1oc2c(ccc(Cl)c2Cl)c1[O-] ZINC000043633057 384288818 /nfs/dbraw/zinc/28/88/18/384288818.db2.gz OLJHNKHHGCVVDO-SCSAIBSYSA-N -1 3 217.051 2.957 50 0 BFAAHM Cc1cc(=O)[n-]c(C23CC4CC(CC(C4)C2)C3)n1 ZINC000013467766 384357716 /nfs/dbraw/zinc/35/77/16/384357716.db2.gz LDAGZCYJKXNMMG-UHFFFAOYSA-N -1 3 244.338 2.546 50 0 BFAAHM Cc1cc(C(=O)[N-]c2cc(C(C)(C)C)on2)no1 ZINC000016604761 384462846 /nfs/dbraw/zinc/46/28/46/384462846.db2.gz MLGLDEJWYMNNPV-UHFFFAOYSA-N -1 3 249.270 2.521 50 0 BFAAHM CC(C)COc1c(F)cc([O-])cc1F ZINC000261493447 385815358 /nfs/dbraw/zinc/81/53/58/385815358.db2.gz BFWFHKFWMFULCF-UHFFFAOYSA-N -1 3 202.200 2.705 50 0 BFAAHM O=Cc1cc(-c2cccs2)ccc1[O-] ZINC000000349989 386145158 /nfs/dbraw/zinc/14/51/58/386145158.db2.gz JDXKZIUDWWNBDM-UHFFFAOYSA-N -1 3 204.250 2.933 50 0 BFAAHM CCCCNC(=O)c1cc([O-])ccc1Cl ZINC000226433181 386304357 /nfs/dbraw/zinc/30/43/57/386304357.db2.gz WFPTTWZHLXWYIW-UHFFFAOYSA-N -1 3 227.691 2.576 50 0 BFAAHM O=C1[N-]c2ccc3c4ccccc4oc3c2C1=O ZINC000004027605 386648850 /nfs/dbraw/zinc/64/88/50/386648850.db2.gz CRMKDSNAXDPFNU-UHFFFAOYSA-N -1 3 237.214 2.721 50 0 biogenic BFAAHM CC(C)(C)Sc1ccc([C@@H](N)C(=O)[O-])cc1 ZINC000228984144 386658875 /nfs/dbraw/zinc/65/88/75/386658875.db2.gz GMLRFEWSLUWJSU-SNVBAGLBSA-N -1 3 239.340 2.662 50 0 BFAAHM Cc1cc(C(=O)c2ccccc2)ccc1[O-] ZINC000000084150 177827337 /nfs/dbraw/zinc/82/73/37/177827337.db2.gz UDGHTNPEJPFNIP-UHFFFAOYSA-N -1 3 212.248 2.932 50 0 BFAAHM O=C(Nc1ncccc1[O-])c1ccccc1Cl ZINC000009694248 388440369 /nfs/dbraw/zinc/44/03/69/388440369.db2.gz CMUGBBAIPGFDRZ-UHFFFAOYSA-N -1 3 248.669 2.693 50 0 BFAAHM CCOC(=O)c1[n-]c2ccccc2c1C(C)=O ZINC000011803990 170286503 /nfs/dbraw/zinc/28/65/03/170286503.db2.gz OBKLUIREWBKOKC-UHFFFAOYSA-N -1 3 231.251 2.547 50 0 BFAAHM C[C@@H]1CCCN(Cc2ccc(C(=O)[O-])s2)C1 ZINC000036644455 176099339 /nfs/dbraw/zinc/09/93/39/176099339.db2.gz WKWQQYZEOKAZRA-SECBINFHSA-N -1 3 239.340 2.678 50 0 BFAAHM [O-]c1ccccc1-c1noc(C2CCC2)n1 ZINC000238728343 582673160 /nfs/dbraw/zinc/67/31/60/582673160.db2.gz OWVRZJLMAWPEES-UHFFFAOYSA-N -1 3 216.240 2.710 50 0 BFAAHM COC(=O)c1ccc(-c2ccccc2)c([O-])c1 ZINC000074934355 398209745 /nfs/dbraw/zinc/20/97/45/398209745.db2.gz DHKUDXSEVBBTEA-UHFFFAOYSA-N -1 3 228.247 2.846 50 0 BFAAHM O=C([O-])[C@H](NCc1ccccc1)c1ccccc1 ZINC000004381491 342747509 /nfs/dbraw/zinc/74/75/09/342747509.db2.gz LCRCODPYSHSWAR-CQSZACIVSA-N -1 3 241.290 2.602 50 0 BFAAHM N[C@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1 ZINC000002582459 342725616 /nfs/dbraw/zinc/72/56/16/342725616.db2.gz PTDUZBVRDQXJJC-ZDUSSCGKSA-N -1 3 243.262 2.563 50 0 BFAAHM O=C(OC1CCCCC1)c1ccc([O-])cc1 ZINC000003963287 342789054 /nfs/dbraw/zinc/78/90/54/342789054.db2.gz HAOWVEVISIQKSC-UHFFFAOYSA-N -1 3 220.268 2.882 50 0 BFAAHM CC(C)(C)OC(=O)Nc1ccccc1[O-] ZINC000007610497 342792392 /nfs/dbraw/zinc/79/23/92/342792392.db2.gz UQLYDIDMLDTUDL-UHFFFAOYSA-N -1 3 209.245 2.739 50 0 BFAAHM Cc1ccsc1CNC(=O)c1ccccc1[O-] ZINC000025678411 343094342 /nfs/dbraw/zinc/09/43/42/343094342.db2.gz CSIXHZICKFJUFL-UHFFFAOYSA-N -1 3 247.319 2.692 50 0 BFAAHM O=C([O-])c1cnc2ccccc2c1N1CCCC1 ZINC000032500190 343236668 /nfs/dbraw/zinc/23/66/68/343236668.db2.gz XVJYPDCHTMDFHX-UHFFFAOYSA-N -1 3 242.278 2.533 50 0 BFAAHM CCOc1nnc(-c2ccc(Cl)cc2)[n-]1 ZINC000005549911 346251677 /nfs/dbraw/zinc/25/16/77/346251677.db2.gz ZJAVBYKBTGDYSK-UHFFFAOYSA-N -1 3 223.663 2.524 50 0 BFAAHM CCOc1nc(-c2ccc(Cl)cc2)n[n-]1 ZINC000005549911 346251680 /nfs/dbraw/zinc/25/16/80/346251680.db2.gz ZJAVBYKBTGDYSK-UHFFFAOYSA-N -1 3 223.663 2.524 50 0 BFAAHM CCOc1n[n-]c(-c2ccc(Cl)cc2)n1 ZINC000005549911 346251682 /nfs/dbraw/zinc/25/16/82/346251682.db2.gz ZJAVBYKBTGDYSK-UHFFFAOYSA-N -1 3 223.663 2.524 50 0 BFAAHM Cc1sc2[n-]c(=S)nc(N)c2c1C ZINC000012505519 180558878 /nfs/dbraw/zinc/55/88/78/180558878.db2.gz KCZSGPQKADVYRE-UHFFFAOYSA-N -1 3 211.315 2.553 50 0 BFAAHM Cc1ncccc1-c1cccc([O-])c1F ZINC000725269900 538101945 /nfs/dbraw/zinc/10/19/45/538101945.db2.gz AGVPJFBREDOORC-UHFFFAOYSA-N -1 3 203.216 2.902 50 0 BFAAHM Cc1cccc(Oc2ccc([O-])cn2)c1 ZINC000238501611 188192247 /nfs/dbraw/zinc/19/22/47/188192247.db2.gz IBZILJHYWZJMCH-UHFFFAOYSA-N -1 3 201.225 2.888 50 0 BFAAHM Cc1ccc(Br)c(F)c1[O-] ZINC000147312522 368394518 /nfs/dbraw/zinc/39/45/18/368394518.db2.gz KISHPRSWTLOCBV-UHFFFAOYSA-N -1 3 205.026 2.602 50 0 BFAAHM O=C(Cc1ccccc1F)Nc1ccccc1[O-] ZINC000008920011 182044980 /nfs/dbraw/zinc/04/49/80/182044980.db2.gz HQSVAMPMVRVKLF-UHFFFAOYSA-N -1 3 245.253 2.713 50 0 BFAAHM O=C(N[O-])Nc1ccc(Cl)cc1Cl ZINC000000396718 182279686 /nfs/dbraw/zinc/27/96/86/182279686.db2.gz DJPGEWSKXZZHCC-UHFFFAOYSA-N -1 3 221.043 2.504 50 0 BFAAHM O=C(Nc1ccc(F)c(F)c1)c1cccc([O-])c1 ZINC000019839263 182355188 /nfs/dbraw/zinc/35/51/88/182355188.db2.gz FEXLLWNRONWVCA-UHFFFAOYSA-N -1 3 249.216 2.923 50 0 BFAAHM O=C(Nc1cccc(F)c1)c1cccc([O-])c1 ZINC000019839497 182370749 /nfs/dbraw/zinc/37/07/49/182370749.db2.gz MDKVUKFYELMHTJ-UHFFFAOYSA-N -1 3 231.226 2.784 50 0 BFAAHM O=C(Nc1ccccc1[O-])[C@@H]1CC=CCC1 ZINC000032855793 182380322 /nfs/dbraw/zinc/38/03/22/182380322.db2.gz OSTMTZXHRGKTJP-SNVBAGLBSA-N -1 3 217.268 2.687 50 0 BFAAHM O=C(Nc1ccccc1[O-])C1CCCC1 ZINC000021866422 182380706 /nfs/dbraw/zinc/38/07/06/182380706.db2.gz FCFMUJOOHHQTQD-UHFFFAOYSA-N -1 3 205.257 2.521 50 0 BFAAHM O=C(Nc1ccccc1[O-])c1cccs1 ZINC000000255803 182380894 /nfs/dbraw/zinc/38/08/94/182380894.db2.gz XEEJLVCDQOBGQB-UHFFFAOYSA-N -1 3 219.265 2.706 50 0 BFAAHM [O-]c1ccc(Br)c2cc[nH]c21 ZINC000044185176 183267344 /nfs/dbraw/zinc/26/73/44/183267344.db2.gz KBXCLTPQVXMQOZ-UHFFFAOYSA-N -1 3 212.046 2.636 50 0 BFAAHM [O-]c1ccc(Cl)c(OC(F)(F)F)c1 ZINC000012359287 183272411 /nfs/dbraw/zinc/27/24/11/183272411.db2.gz ZLZLXAOLRWLDID-UHFFFAOYSA-N -1 3 212.554 2.944 50 0 BFAAHM CCCN(CCC)C(=O)c1ccc([O-])cc1 ZINC000019837754 169145620 /nfs/dbraw/zinc/14/56/20/169145620.db2.gz LTPNJBJGAHIXJF-UHFFFAOYSA-N -1 3 221.300 2.654 50 0 BFAAHM O=c1nc(-c2ccccc2)cc(C(F)(F)F)[n-]1 ZINC000008577617 183306793 /nfs/dbraw/zinc/30/67/93/183306793.db2.gz XQQSFWKOCNZPPF-UHFFFAOYSA-N -1 3 240.184 2.868 50 0 BFAAHM [O-]c1ccc2nc(-c3ccccn3)oc2c1 ZINC000058007306 183286461 /nfs/dbraw/zinc/28/64/61/183286461.db2.gz YIHDXBMLCDWANM-UHFFFAOYSA-N -1 3 212.208 2.595 50 0 BFAAHM [O-]c1ccccc1-c1cc(C(F)F)no1 ZINC000000510012 183297753 /nfs/dbraw/zinc/29/77/53/183297753.db2.gz QXYFXJLVGVXIQX-UHFFFAOYSA-N -1 3 211.167 2.985 50 0 BFAAHM O=c1[n-]c(C(F)(F)F)ccc1Br ZINC000238681405 183307485 /nfs/dbraw/zinc/30/74/85/183307485.db2.gz GJLNUKUZOFYUJJ-UHFFFAOYSA-N -1 3 241.994 2.569 50 0 BFAAHM CCCOc1c(F)cc([O-])c(C)c1F ZINC000261493521 169314068 /nfs/dbraw/zinc/31/40/68/169314068.db2.gz CSTYMNKGFJDCFU-UHFFFAOYSA-N -1 3 202.200 2.768 50 0 BFAAHM O=C([N-]c1nncs1)c1cc2ccccc2o1 ZINC000000245475 383978974 /nfs/dbraw/zinc/97/89/74/383978974.db2.gz PRHGUEHGWPXDLS-UHFFFAOYSA-N -1 3 245.263 2.537 50 0 BFAAHM Cc1cc(C(=O)[N-]c2cc(F)ccc2F)no1 ZINC000002807572 383989336 /nfs/dbraw/zinc/98/93/36/383989336.db2.gz YVTMPFRLXHCHMC-UHFFFAOYSA-N -1 3 238.193 2.514 50 0 BFAAHM Nc1cc(-c2cc(Cl)ccc2[O-])ccn1 ZINC000095629685 384384231 /nfs/dbraw/zinc/38/42/31/384384231.db2.gz IZIKZIZIIZHKNC-UHFFFAOYSA-N -1 3 220.659 2.690 50 0 BFAAHM Cc1cncc(C(=O)Nc2c(C)cccc2[O-])c1 ZINC000097233709 384463221 /nfs/dbraw/zinc/46/32/21/384463221.db2.gz YFRSCAYVDUECIT-UHFFFAOYSA-N -1 3 242.278 2.656 50 0 BFAAHM CC(C)(C)OC(=O)Nc1ccc([O-])c(F)c1 ZINC000082878345 384721556 /nfs/dbraw/zinc/72/15/56/384721556.db2.gz OBQLFQPJLCJDAX-UHFFFAOYSA-N -1 3 227.235 2.878 50 0 BFAAHM Cc1cc(C)c2nc(C(F)(F)F)[n-]c(=O)c2c1 ZINC000000236438 385279371 /nfs/dbraw/zinc/27/93/71/385279371.db2.gz VLXHUCFLOKPYEK-UHFFFAOYSA-N -1 3 242.200 2.971 50 0 BFAAHM CCOc1ccc(C(F)(F)F)c(F)c1[O-] ZINC000261493509 385815232 /nfs/dbraw/zinc/81/52/32/385815232.db2.gz CMOBUFMSXYILBD-UHFFFAOYSA-N -1 3 224.153 2.949 50 0 BFAAHM CCCCNC(=O)Sc1ccc([O-])cc1 ZINC000002143622 387240810 /nfs/dbraw/zinc/24/08/10/387240810.db2.gz VPOXQUZKYSFMNI-UHFFFAOYSA-N -1 3 225.313 2.994 50 0 BFAAHM O=C1[N-]C(=O)C(=Cc2cccc(Cl)c2)S1 ZINC000001658571 387287480 /nfs/dbraw/zinc/28/74/80/387287480.db2.gz DTXPSQFSJWKKSG-VMPITWQZSA-N -1 3 239.683 2.664 50 0 BFAAHM CC(C)Oc1c(F)cc([O-])cc1Cl ZINC000261493936 167283689 /nfs/dbraw/zinc/28/36/89/167283689.db2.gz MEFMVCABDROQQT-UHFFFAOYSA-N -1 3 204.628 2.972 50 0 BFAAHM O=C1[N-]c2cc3c(cc2C1=O)oc1ccccc13 ZINC000004042545 411188418 /nfs/dbraw/zinc/18/84/18/411188418.db2.gz XHPRBKKNNNIORX-UHFFFAOYSA-N -1 3 237.214 2.721 50 0 biogenic BFAAHM O=C(CC(C1CC1)C1CC1)Nc1ncccc1[O-] ZINC000049168333 411225194 /nfs/dbraw/zinc/22/51/94/411225194.db2.gz MNHFGSNMENKJLG-UHFFFAOYSA-N -1 3 246.310 2.552 50 0 BFAAHM CCO[N-]C(=O)CC12CC3CC(CC(C3)C1)C2 ZINC000070273344 170461501 /nfs/dbraw/zinc/46/15/01/170461501.db2.gz AVSBWORHWXPDFW-UHFFFAOYSA-N -1 3 237.343 2.661 50 0 BFAAHM Cc1ccc(NC([O-])=NOC2CCCC2)cc1 ZINC000089265201 487952951 /nfs/dbraw/zinc/95/29/51/487952951.db2.gz SPSKWOUNPSBIHL-UHFFFAOYSA-N -1 3 234.299 2.991 50 0 BFAAHM Cc1ccc(NC(=O)[N-]OC2CCCC2)cc1 ZINC000089265201 487952956 /nfs/dbraw/zinc/95/29/56/487952956.db2.gz SPSKWOUNPSBIHL-UHFFFAOYSA-N -1 3 234.299 2.991 50 0 BFAAHM Cc1ccc(C=Cc2n[nH]c(=S)[n-]2)cc1 ZINC000102847096 591174493 /nfs/dbraw/zinc/17/44/93/591174493.db2.gz RXGZUZMDXOMBEX-SREVYHEPSA-N -1 3 217.297 2.946 50 0 BFAAHM CCCCOc1c(F)ccc([O-])c1F ZINC000261494355 398208373 /nfs/dbraw/zinc/20/83/73/398208373.db2.gz VQACVLGDBZDLCV-UHFFFAOYSA-N -1 3 202.200 2.849 50 0 BFAAHM Cc1cc(=S)n2[n-]cc(-c3ccccc3)c2n1 ZINC000006130822 178218067 /nfs/dbraw/zinc/21/80/67/178218067.db2.gz GCMOXOICAPIYPL-UHFFFAOYSA-N -1 3 241.319 2.993 50 0 BFAAHM CSc1ccccc1[N-]C(=O)c1cc(C)on1 ZINC000001056681 342696505 /nfs/dbraw/zinc/69/65/05/342696505.db2.gz HSUMTEXRZRJVAY-UHFFFAOYSA-N -1 3 248.307 2.957 50 0 BFAAHM [O-]c1csc(Nc2ccc3ccccc3c2)n1 ZINC000005553099 342765825 /nfs/dbraw/zinc/76/58/25/342765825.db2.gz OHXAADDPGLWMGZ-UHFFFAOYSA-N -1 3 242.303 2.881 50 0 BFAAHM CC(C)(C)c1cc([O-])cc(=O)n1-c1ccccc1 ZINC000006493049 342778598 /nfs/dbraw/zinc/77/85/98/342778598.db2.gz SNBQVFYHNUYCKI-UHFFFAOYSA-N -1 3 243.306 2.841 50 0 BFAAHM CC[C@]1(C)Cc2ccccc2-c2nc[n-]c(=O)c21 ZINC000008739052 342804054 /nfs/dbraw/zinc/80/40/54/342804054.db2.gz UTJRGNCYPLAFDJ-OAHLLOKOSA-N -1 3 240.306 2.661 50 0 BFAAHM CC(=O)c1cc(C)cc(Br)c1[O-] ZINC000024863239 343079035 /nfs/dbraw/zinc/07/90/35/343079035.db2.gz ARARNHPPXNXRPT-UHFFFAOYSA-N -1 3 229.073 2.666 50 0 BFAAHM Cc1ccc(NC(=O)Cc2ccsc2)c([O-])c1 ZINC000033028966 343610655 /nfs/dbraw/zinc/61/06/55/343610655.db2.gz QJHAMQOKKIRFSH-UHFFFAOYSA-N -1 3 247.319 2.943 50 0 BFAAHM CC(C)C(=O)Nc1cc(Cl)ccc1[O-] ZINC000011638369 344395958 /nfs/dbraw/zinc/39/59/58/344395958.db2.gz WWFFSAFZBIHKDQ-UHFFFAOYSA-N -1 3 213.664 2.640 50 0 BFAAHM Cc1ccccc1C(=O)Nc1ccc(N)cc1[O-] ZINC000006709630 179252741 /nfs/dbraw/zinc/25/27/41/179252741.db2.gz IRRLMACLEYNXFR-UHFFFAOYSA-N -1 3 242.278 2.535 50 0 BFAAHM Cc1ccc(NC(=O)Cc2cccs2)c([O-])c1 ZINC000004666638 347988388 /nfs/dbraw/zinc/98/83/88/347988388.db2.gz OVVJUJDZYJKENU-UHFFFAOYSA-N -1 3 247.319 2.943 50 0 BFAAHM CC(C)COc1c(F)ccc([O-])c1F ZINC000261494388 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/nfs/dbraw/zinc/69/91/67/388699167.db2.gz SHRYKVVPIPGXCZ-UHFFFAOYSA-N -1 3 205.026 2.602 50 0 BFAAHM CC(C)ON=C([O-])Nc1ccccc1Cl ZINC000005727328 167276388 /nfs/dbraw/zinc/27/63/88/167276388.db2.gz BQEPGVUZQWQOLU-UHFFFAOYSA-N -1 3 228.679 2.802 50 0 BFAAHM CC(C)O[N-]C(=O)Nc1ccccc1Cl ZINC000005727328 167276389 /nfs/dbraw/zinc/27/63/89/167276389.db2.gz BQEPGVUZQWQOLU-UHFFFAOYSA-N -1 3 228.679 2.802 50 0 BFAAHM CC[C@H](C)C(=O)Nc1ccc(C)cc1[O-] ZINC000032895949 171254353 /nfs/dbraw/zinc/25/43/53/171254353.db2.gz ZUAMBHVVGITIDJ-VIFPVBQESA-N -1 3 207.273 2.685 50 0 BFAAHM CC[C@H](C)c1ccc(NC(C)=O)c([O-])c1 ZINC000000373625 171410380 /nfs/dbraw/zinc/41/03/80/171410380.db2.gz CMBZLKNFJIVOAX-QMMMGPOBSA-N -1 3 207.273 2.864 50 0 BFAAHM COc1ccccc1NC(=O)c1ccc([O-])cc1 ZINC000000131992 175336835 /nfs/dbraw/zinc/33/68/35/175336835.db2.gz KIWXSZJDDVQTEE-UHFFFAOYSA-N -1 3 243.262 2.653 50 0 BFAAHM Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000002570854 178326263 /nfs/dbraw/zinc/32/62/63/178326263.db2.gz VWOJMXKARYCRCC-UHFFFAOYSA-N -1 3 236.278 2.842 50 0 in-vitro BFAAHM Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000002570854 178326267 /nfs/dbraw/zinc/32/62/67/178326267.db2.gz VWOJMXKARYCRCC-UHFFFAOYSA-N -1 3 236.278 2.842 50 0 in-vitro BFAAHM CCc1cc2c(cc1[O-])oc(=O)c1c2CCCC1 ZINC000002551159 342723827 /nfs/dbraw/zinc/72/38/27/342723827.db2.gz ULRCJDZFIIRZIM-UHFFFAOYSA-N -1 3 244.290 2.940 50 0 BFAAHM Cc1ccc(NC(=O)Cc2ccccc2)c([O-])c1 ZINC000004666454 342750009 /nfs/dbraw/zinc/75/00/09/342750009.db2.gz QNYXUFBZVOHAPM-UHFFFAOYSA-N -1 3 241.290 2.882 50 0 BFAAHM Cc1ccc(NC(=O)CC(C)C)c([O-])c1 ZINC000008378796 342798795 /nfs/dbraw/zinc/79/87/95/342798795.db2.gz SHBNLFWNJPGAPZ-UHFFFAOYSA-N -1 3 207.273 2.685 50 0 BFAAHM Cc1ccc(NC(=O)[C@@H]2CC=CCC2)c([O-])c1 ZINC000013023071 342863039 /nfs/dbraw/zinc/86/30/39/342863039.db2.gz UHELKILJHVKBMF-LLVKDONJSA-N -1 3 231.295 2.995 50 0 BFAAHM Cc1ccc(NC(=O)c2ccoc2)c([O-])c1 ZINC000021900391 343026912 /nfs/dbraw/zinc/02/69/12/343026912.db2.gz RJANIOHHYQPDMT-UHFFFAOYSA-N -1 3 217.224 2.546 50 0 BFAAHM Cc1sc2[n-]c(-c3ccco3)nc(=O)c2c1C ZINC000047681720 343565120 /nfs/dbraw/zinc/56/51/20/343565120.db2.gz SHNKMTWKCNRVAC-UHFFFAOYSA-N -1 3 246.291 2.861 50 0 BFAAHM CCc1cc(=O)[n-]c(Nc2cccc(Cl)c2)n1 ZINC000011903419 345060960 /nfs/dbraw/zinc/06/09/60/345060960.db2.gz JQXQJXNBBGAKQS-UHFFFAOYSA-N -1 3 249.701 2.729 50 0 BFAAHM Cc1cccc(C(=O)NCc2ccccc2)c1[O-] ZINC000005943064 179020231 /nfs/dbraw/zinc/02/02/31/179020231.db2.gz JJZJBFFXFHKIBB-UHFFFAOYSA-N -1 3 241.290 2.631 50 0 BFAAHM Cc1ccccc1CNC(=O)c1cccc([O-])c1 ZINC000012974082 179280772 /nfs/dbraw/zinc/28/07/72/179280772.db2.gz CLVNZPSFHZOJGB-UHFFFAOYSA-N -1 3 241.290 2.631 50 0 BFAAHM [O-]c1cncc2c(Br)cccc12 ZINC000220446275 348068090 /nfs/dbraw/zinc/06/80/90/348068090.db2.gz IURMCZMKZBTSLW-UHFFFAOYSA-N -1 3 224.057 2.703 50 0 BFAAHM CCCCOc1c(F)cc([O-])cc1F ZINC000261493673 351119432 /nfs/dbraw/zinc/11/94/32/351119432.db2.gz GVIAVDHMDMJERU-UHFFFAOYSA-N -1 3 202.200 2.849 50 0 BFAAHM CSc1ncc(C(F)(F)F)cc1[O-] ZINC000261494087 491106902 /nfs/dbraw/zinc/10/69/02/491106902.db2.gz POCINYCQRDZRQQ-UHFFFAOYSA-N -1 3 209.192 2.528 50 0 BFAAHM CO[N-]C(=O)CCc1ccc(Cl)cc1Cl ZINC000038284845 364382930 /nfs/dbraw/zinc/38/29/30/364382930.db2.gz GUQRGRIWCHOQAD-UHFFFAOYSA-N -1 3 248.109 2.604 50 0 BFAAHM O=c1c2ccccc2[n-]nc1-c1ccccc1 ZINC000008772755 372892744 /nfs/dbraw/zinc/89/27/44/372892744.db2.gz DCVQXYWIIQWVKR-UHFFFAOYSA-N -1 3 222.247 2.590 50 0 BFAAHM O=C(Nc1ccc(F)cc1)c1ccc([O-])cc1 ZINC000000131810 182357182 /nfs/dbraw/zinc/35/71/82/182357182.db2.gz KLWSUBIYNNYVJA-UHFFFAOYSA-N -1 3 231.226 2.784 50 0 BFAAHM O=C(Nc1ccc([O-])cc1F)C1=CCCC1 ZINC000097098097 182361276 /nfs/dbraw/zinc/36/12/76/182361276.db2.gz DRBRIITVGJUXCR-UHFFFAOYSA-N -1 3 221.231 2.580 50 0 BFAAHM O=C(Nc1ccccc1[O-])c1cc(F)ccc1F ZINC000009255575 182379846 /nfs/dbraw/zinc/37/98/46/182379846.db2.gz QWKXFJWLUZICKU-UHFFFAOYSA-N -1 3 249.216 2.923 50 0 BFAAHM [O-]c1ccc(Br)c2cccnc12 ZINC000011535743 183266917 /nfs/dbraw/zinc/26/69/17/183266917.db2.gz WIIUANWSGSTCLG-UHFFFAOYSA-N -1 3 224.057 2.703 50 0 BFAAHM O=c1cc(C23CC4CC(CC(C4)C2)C3)[n-][nH]1 ZINC000004453037 183256893 /nfs/dbraw/zinc/25/68/93/183256893.db2.gz CHJGAHNSRIUOMJ-UHFFFAOYSA-N -1 3 218.300 2.583 50 0 BFAAHM [O-]c1cc(CN2CCCC2)ccc1Cl ZINC000258200847 183257146 /nfs/dbraw/zinc/25/71/46/183257146.db2.gz VGBLEQHOIKUISB-UHFFFAOYSA-N -1 3 211.692 2.641 50 0 BFAAHM [O-]c1ccccc1-c1cc(C(F)F)on1 ZINC000000236363 183298823 /nfs/dbraw/zinc/29/88/23/183298823.db2.gz ZWYYHFHVMODCLP-UHFFFAOYSA-N -1 3 211.167 2.985 50 0 BFAAHM C[C@@H](NC(=O)c1ccccc1[O-])c1ccccc1 ZINC000000859918 383883734 /nfs/dbraw/zinc/88/37/34/383883734.db2.gz XCKFSPDEIVZBOH-LLVKDONJSA-N -1 3 241.290 2.883 50 0 BFAAHM C[C@H](NC(=O)c1ccccc1[O-])c1ccccc1 ZINC000000859916 383883755 /nfs/dbraw/zinc/88/37/55/383883755.db2.gz XCKFSPDEIVZBOH-NSHDSACASA-N -1 3 241.290 2.883 50 0 BFAAHM CCC/C=C/c1ccc(-c2nnn[n-]2)cc1 ZINC000067869115 383952877 /nfs/dbraw/zinc/95/28/77/383952877.db2.gz GEEBVDHOKRXVII-SNAWJCMRSA-N -1 3 214.272 2.680 50 0 BFAAHM CCCC=Cc1ccc(-c2nnn[n-]2)cc1 ZINC000067869115 383952881 /nfs/dbraw/zinc/95/28/81/383952881.db2.gz GEEBVDHOKRXVII-SNAWJCMRSA-N -1 3 214.272 2.680 50 0 BFAAHM CCCC=Cc1ccc(-c2nn[n-]n2)cc1 ZINC000067869115 383952887 /nfs/dbraw/zinc/95/28/87/383952887.db2.gz GEEBVDHOKRXVII-SNAWJCMRSA-N -1 3 214.272 2.680 50 0 BFAAHM Cc1ccc(Cc2c(C)[nH]c(=S)[n-]c2=O)cc1 ZINC000012653377 384332950 /nfs/dbraw/zinc/33/29/50/384332950.db2.gz JMFATOCBCIDUPU-UHFFFAOYSA-N -1 3 246.335 2.640 50 0 BFAAHM CN(Cc1ccccc1)C(=O)c1cccc([O-])c1 ZINC000019838721 384544296 /nfs/dbraw/zinc/54/42/96/384544296.db2.gz JXDPFIDNUIBVTR-UHFFFAOYSA-N -1 3 241.290 2.664 50 0 BFAAHM O=C1N=C2[N-]c3ccccc3N=CC2S1 ZINC000100639257 385224916 /nfs/dbraw/zinc/22/49/16/385224916.db2.gz FQVPUUQTGFAENE-UHFFFAOYSA-N -1 3 217.253 2.656 50 0 BFAAHM O=c1[n-]c2c(s1)C=Nc1ccccc1N2 ZINC000100639257 385224937 /nfs/dbraw/zinc/22/49/37/385224937.db2.gz FQVPUUQTGFAENE-UHFFFAOYSA-N -1 3 217.253 2.656 50 0 BFAAHM Clc1n[n-]c(-c2cccc(Cl)c2)n1 ZINC000064875211 385289503 /nfs/dbraw/zinc/28/95/03/385289503.db2.gz ACPNXXXTLIJXGN-UHFFFAOYSA-N -1 3 214.055 2.779 50 0 BFAAHM O=C1[N-]c2cc3oc4ccccc4c3cc2C1=O ZINC000004027009 386648937 /nfs/dbraw/zinc/64/89/37/386648937.db2.gz QTYBUFZPADYYOG-UHFFFAOYSA-N -1 3 237.214 2.721 50 0 biogenic BFAAHM Cc1ccc(CNC(=O)c2cccc([O-])c2)cc1 ZINC000019840231 387861368 /nfs/dbraw/zinc/86/13/68/387861368.db2.gz VAAGJEGCKGUTQM-UHFFFAOYSA-N -1 3 241.290 2.631 50 0 BFAAHM O=C([O-])CCNCc1c(Cl)cccc1Cl ZINC000003026221 388360446 /nfs/dbraw/zinc/36/04/46/388360446.db2.gz VJHMEJSSMAWDQU-UHFFFAOYSA-N -1 3 248.109 2.558 50 0 BFAAHM CC(C)Oc1c(Cl)ccc([O-])c1F ZINC000261493412 167284262 /nfs/dbraw/zinc/28/42/62/167284262.db2.gz AOJCSZRHWRIAEN-UHFFFAOYSA-N -1 3 204.628 2.972 50 0 BFAAHM CC(C)Oc1ccc(C2CC(=O)C=C([O-])C2)cc1 ZINC000020375166 167292506 /nfs/dbraw/zinc/29/25/06/167292506.db2.gz KRSIOMKVWPQPSX-UHFFFAOYSA-N -1 3 246.306 2.880 50 0 BFAAHM CCOC(=O)N([O-])c1cccc(Cl)c1 ZINC000000400500 170238829 /nfs/dbraw/zinc/23/88/29/170238829.db2.gz BZQLWRGYQZCYNE-UHFFFAOYSA-N -1 3 215.636 2.692 50 0 BFAAHM CCOC(=O)c1cc2sccc2c([O-])c1 ZINC000034519337 170293068 /nfs/dbraw/zinc/29/30/68/170293068.db2.gz IRKXYMTWJQZIPG-UHFFFAOYSA-N -1 3 222.265 2.784 50 0 BFAAHM CCOC(=O)c1cc2scc(C)c2[n-]1 ZINC000115643467 170294790 /nfs/dbraw/zinc/29/47/90/170294790.db2.gz IVTSDPODKGCTGY-UHFFFAOYSA-N -1 3 209.270 2.715 50 0 BFAAHM CSc1ccccc1-c1n[n-]c(=S)o1 ZINC000015924014 175582131 /nfs/dbraw/zinc/58/21/31/175582131.db2.gz FWDJIBHZKZYFRV-UHFFFAOYSA-N -1 3 224.310 2.747 50 0 BFAAHM CC[C@H](SC)C(=O)Nc1ccc([O-])cc1F ZINC000097238716 322986607 /nfs/dbraw/zinc/98/66/07/322986607.db2.gz SHZZXGIEVITACG-JTQLQIEISA-N -1 3 243.303 2.611 50 0 BFAAHM Cc1cc(C(=O)[N-]c2nc(C3CC3)cs2)on1 ZINC000025561820 524186512 /nfs/dbraw/zinc/18/65/12/524186512.db2.gz LWEHKRXMHUYIJF-UHFFFAOYSA-N -1 3 249.295 2.569 50 0 BFAAHM CCCCCOC(=O)c1ccc([O-])cc1 ZINC000001568931 342703413 /nfs/dbraw/zinc/70/34/13/342703413.db2.gz ZNSSPLQZSUWFJT-UHFFFAOYSA-N -1 3 208.257 2.739 50 0 in-vitro BFAAHM O=C(Oc1ccccc1)c1ccc([O-])cc1 ZINC000002146854 342716340 /nfs/dbraw/zinc/71/63/40/342716340.db2.gz GJLNWLVPAHNBQN-UHFFFAOYSA-N -1 3 214.220 2.611 50 0 BFAAHM CCCCOc1ccc([O-])c(F)c1F ZINC000021985198 343032054 /nfs/dbraw/zinc/03/20/54/343032054.db2.gz HQFTTYLLNVHBGT-UHFFFAOYSA-N -1 3 202.200 2.849 50 0 BFAAHM Cc1ccccc1CNC(=O)c1ccc([O-])cc1 ZINC000023641095 343066287 /nfs/dbraw/zinc/06/62/87/343066287.db2.gz ZPOXSOUJFMNNKQ-UHFFFAOYSA-N -1 3 241.290 2.631 50 0 BFAAHM Cc1ccc(NC(=O)CCc2ccco2)c([O-])c1 ZINC000024882412 343079012 /nfs/dbraw/zinc/07/90/12/343079012.db2.gz QXVHYTKPLIJNPN-UHFFFAOYSA-N -1 3 245.278 2.865 50 0 BFAAHM CCN1c2ccc([O-])c3cccc(c23)C1=O ZINC000000127447 343269005 /nfs/dbraw/zinc/26/90/05/343269005.db2.gz WTFNNSZHHCZXDS-UHFFFAOYSA-N -1 3 213.236 2.526 50 0 BFAAHM CCC1(CC)C(=O)[N-]C(=O)N=C1SC(C)C ZINC000022205373 343272439 /nfs/dbraw/zinc/27/24/39/343272439.db2.gz OMYIKDYLEWCSCX-UHFFFAOYSA-N -1 3 242.344 2.583 50 0 BFAAHM CN(C)[C@H](C(=O)[O-])c1cc(Cl)cc(Cl)c1 ZINC000037425146 343345598 /nfs/dbraw/zinc/34/55/98/343345598.db2.gz FBZPIHFBJZHLPX-VIFPVBQESA-N -1 3 248.109 2.681 50 0 biogenic BFAAHM [O-]c1coc2cc(OCc3ccccc3)ccc12 ZINC000039121457 343385821 /nfs/dbraw/zinc/38/58/21/343385821.db2.gz BJHOIWIKUDSVQJ-UHFFFAOYSA-N -1 3 240.258 2.841 50 0 BFAAHM CCc1cc([O-])c(F)cc1Br ZINC000146138668 345073458 /nfs/dbraw/zinc/07/34/58/345073458.db2.gz AGPCZZAYJRAENV-UHFFFAOYSA-N -1 3 219.053 2.856 50 0 BFAAHM CCCc1cc(=O)[n-]c(Nc2cccc(F)c2)n1 ZINC000005625399 346286894 /nfs/dbraw/zinc/28/68/94/346286894.db2.gz XVSABCGCNIOKSH-UHFFFAOYSA-N -1 3 247.273 2.605 50 0 BFAAHM Cc1ccccc1C=Cc1n[nH]c(=S)[n-]1 ZINC000014253600 179243927 /nfs/dbraw/zinc/24/39/27/179243927.db2.gz XTADNOLSCBYCTP-VOTSOKGWSA-N -1 3 217.297 2.946 50 0 BFAAHM Cc1ccc([O-])c(C(=O)N(C)Cc2ccco2)c1 ZINC000012884110 347474773 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