smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC(CC)(C(=O)[O-])C(=O)[O-] 71618845 537864715 /nfs/dbraw/zinc/86/47/15/537864715.db2.gz GDYPOKOVVJLYCE-UHFFFAOYSA-N -2 0 174.196 1.352 10 0 ADAERL CC(C)CC(C)(C(=O)[O-])C(=O)[O-] 77265453 537872623 /nfs/dbraw/zinc/87/26/23/537872623.db2.gz XLMVDMBGIIQUJL-UHFFFAOYSA-N -2 0 174.196 1.208 10 0 ADAERL CCC(C(=O)[O-])(C(=O)[O-])C(C)C 118380463 537972788 /nfs/dbraw/zinc/97/27/88/537972788.db2.gz PLFBWOPHLBPGEJ-UHFFFAOYSA-N -2 0 174.196 1.208 10 0 ADAERL CCCC(C(=O)[O-])(C(=O)[O-])C(C)C 168761039 538177214 /nfs/dbraw/zinc/17/72/14/538177214.db2.gz URFWRISMYMYADO-UHFFFAOYSA-N -2 0 188.223 1.598 10 0 ADAERL CCCC(C(=O)[O-])(C(=O)[O-])C1CC1 675052498 538448394 /nfs/dbraw/zinc/44/83/94/538448394.db2.gz FNXFLQIRMWEDEG-UHFFFAOYSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])c1csc([S@](=O)[O-])c1 675060080 541351418 /nfs/dbraw/zinc/35/14/18/541351418.db2.gz ROBSFJQZDGMAQB-UHFFFAOYSA-N -2 0 192.217 1.027 10 0 ADAERL O=C([O-])c1cc([S@](=O)[O-])cs1 675060662 541351845 /nfs/dbraw/zinc/35/18/45/541351845.db2.gz GLFHRZHXBGCSOM-UHFFFAOYSA-N -2 0 192.217 1.027 10 0 ADAERL O=C([O-])c1ccc([S@](=O)[O-])s1 675061245 541352135 /nfs/dbraw/zinc/35/21/35/541352135.db2.gz RRKVDCFLTCZPBE-UHFFFAOYSA-N -2 0 192.217 1.027 10 0 ADAERL O=[S@]([O-])c1cc(O)cc(F)c1 675061167 541352251 /nfs/dbraw/zinc/35/22/51/541352251.db2.gz BWPASNQRTGFYCJ-UHFFFAOYSA-N -2 0 176.168 1.112 10 0 ADAERL C[C@@H]1C[C@@H](C(=O)[O-])CC[C@@H]1C(=O)[O-] 34291602 572069342 /nfs/dbraw/zinc/06/93/42/572069342.db2.gz DCHCHXYBRSBAIS-VQVTYTSYSA-N -2 0 186.207 1.208 10 0 ADAERL CCC[P@@](=O)([O-])CCC(=O)[O-] 113618155 572141003 /nfs/dbraw/zinc/14/10/03/572141003.db2.gz XRPZUFQSHQMZPO-UHFFFAOYSA-N -2 0 180.140 1.142 10 0 ADAERL CC(=O)C=C([O-])c1ccc(C(=O)[O-])o1 238084124 572915886 /nfs/dbraw/zinc/91/58/86/572915886.db2.gz HTUXFPQCGIPUPD-UHFFFAOYSA-N -2 0 196.158 1.140 10 0 ADAERL CC1(C)C[C@H](C(=O)[O-])C[C@H]1C(=O)[O-] 141101299 572923698 /nfs/dbraw/zinc/92/36/98/572923698.db2.gz RJHVOZJTTQJEDR-RITPCOANSA-N -2 0 186.207 1.208 10 0 ADAERL O=C([O-])C1(C(=O)[O-])CC(C2CCC2)C1 141201856 572923723 /nfs/dbraw/zinc/92/37/23/572923723.db2.gz FAUGZZJXHWYJPE-UHFFFAOYSA-N -2 0 198.218 1.352 10 0 ADAERL CC[N-]C(=S)S/C=C/C(=O)[O-] 238263932 573065453 /nfs/dbraw/zinc/06/54/53/573065453.db2.gz PAYJFCXGLSHTDK-ONEGZZNKSA-N -2 0 191.277 1.212 10 0 ADAERL Cc1cc([O-])c(C(=O)C(=O)[O-])cc1F 257962634 573189122 /nfs/dbraw/zinc/18/91/22/573189122.db2.gz BYNCWYGRUDPPLN-UHFFFAOYSA-N -2 0 198.149 1.107 10 0 ADAERL CC[C@]1(C(=O)[O-])CC[C@H](C(=O)[O-])C1 238302288 573194124 /nfs/dbraw/zinc/19/41/24/573194124.db2.gz CDMHBSUYVSJMER-RCOVLWMOSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])CCC[C@H]1CCC=C1C(=O)[O-] 238633208 573228098 /nfs/dbraw/zinc/22/80/98/573228098.db2.gz SQGONHDSCJENMO-SSDOTTSWSA-N -2 0 198.218 1.662 10 0 ADAERL Cc1cc(F)c([O-])c(C(=O)C(=O)[O-])c1 257977124 573240721 /nfs/dbraw/zinc/24/07/21/573240721.db2.gz DJYGBXDZTCJAHC-UHFFFAOYSA-N -2 0 198.149 1.107 10 0 ADAERL C/C=C1\C=CC[C@H](C(=O)[O-])[C@@H]1C(=O)[O-] 308339699 573269192 /nfs/dbraw/zinc/26/91/92/573269192.db2.gz HHOQMPIYYQPWJF-SXLGRDMDSA-N -2 0 196.202 1.294 10 0 ADAERL O=C([O-])CC[C@H]1CC=CC[C@H]1C(=O)[O-] 238645766 573324066 /nfs/dbraw/zinc/32/40/66/573324066.db2.gz IODQTJXFDCCERI-HTQZYQBOSA-N -2 0 198.218 1.518 10 0 ADAERL CCCCn1[n-]cc(C(=O)[O-])c1=O 133074089 573374388 /nfs/dbraw/zinc/37/43/88/573374388.db2.gz JJRZBWGEVJZCRI-UHFFFAOYSA-N -2 0 184.195 1.087 10 0 ADAERL CC(C)CCn1[n-]cc(C(=O)[O-])c1=O 133081426 573375001 /nfs/dbraw/zinc/37/50/01/573375001.db2.gz HUECCJDEPCTKNU-UHFFFAOYSA-N -2 0 198.222 1.333 10 0 ADAERL C[C@@H]1C=CCCC1(C(=O)[O-])C(=O)[O-] 238400669 573454771 /nfs/dbraw/zinc/45/47/71/573454771.db2.gz PDBWDHZYUSJADW-ZCFIWIBFSA-N -2 0 184.191 1.128 10 0 ADAERL S=C([S-])[N-]c1cccnc1 39212944 571909301 /nfs/dbraw/zinc/90/93/01/571909301.db2.gz KXLNMMHHVYWLIS-UHFFFAOYSA-N -2 0 170.262 1.708 10 0 ADAERL O=C([O-])/C=C1\[C@H]2CC[C@H](C2)[C@H]1C(=O)[O-] 687807639 571910323 /nfs/dbraw/zinc/91/03/23/571910323.db2.gz CKMFPSITQBYXCJ-CZWKVPLRSA-N -2 0 196.202 1.128 10 0 ADAERL C[C@H]1CCCCC1(C(=O)[O-])C(=O)[O-] 39235479 571912544 /nfs/dbraw/zinc/91/25/44/571912544.db2.gz OPSMCYAFEGKHAH-LURJTMIESA-N -2 0 186.207 1.352 10 0 ADAERL Cc1sc(C(=O)[O-])cc1C(=O)[O-] 32222901 571973094 /nfs/dbraw/zinc/97/30/94/571973094.db2.gz PNMVZXUPKZZBHA-UHFFFAOYSA-N -2 0 186.188 1.453 10 0 ADAERL O=C([O-])C1=C(C(=O)[O-])C2CCC1CC2 34413026 572078392 /nfs/dbraw/zinc/07/83/92/572078392.db2.gz HDEZVVJUPXSHAN-UHFFFAOYSA-N -2 0 196.202 1.272 10 0 ADAERL CC(C)/C=C/[C@H](CC(=O)[O-])C(=O)[O-] 307979594 572343415 /nfs/dbraw/zinc/34/34/15/572343415.db2.gz CABMNXRRLJQEIL-KGGZQZJCSA-N -2 0 186.207 1.374 10 0 ADAERL C[C@@H](C(=O)[O-])C1(C(=O)[O-])CCCC1 238419854 573506188 /nfs/dbraw/zinc/50/61/88/573506188.db2.gz WQSFPHIZGQIRBU-LURJTMIESA-N -2 0 186.207 1.352 10 0 ADAERL C[C@H](C(=O)[O-])C1=C[C@H](C(=O)[O-])CC1 238422221 573512182 /nfs/dbraw/zinc/51/21/82/573512182.db2.gz RJJYZIWTXWJTCG-CAHLUQPWSA-N -2 0 184.191 1.128 10 0 ADAERL C[C@H]1C=CC[C@@H](C)C1(C(=O)[O-])C(=O)[O-] 238430926 573536192 /nfs/dbraw/zinc/53/61/92/573536192.db2.gz ZLIRXGDEVPRNKF-NKWVEPMBSA-N -2 0 198.218 1.374 10 0 ADAERL C[C@@H]1CC[C@@H](C(C(=O)[O-])C(=O)[O-])C1 238434867 573541598 /nfs/dbraw/zinc/54/15/98/573541598.db2.gz WJOPRPPAJXLENP-PHDIDXHHSA-N -2 0 186.207 1.208 10 0 ADAERL CCn1[n-]c([C@H](C)CC(=O)[O-])cc1=O 107366657 573546044 /nfs/dbraw/zinc/54/60/44/573546044.db2.gz CQSJBYCCPUJDGA-ZCFIWIBFSA-N -2 0 198.222 1.187 10 0 ADAERL O=C([O-])[C@H]1CC=C(F)C[C@H]1C(=O)[O-] 145136245 573562872 /nfs/dbraw/zinc/56/28/72/573562872.db2.gz WHKSDSRZFBQQPM-NTSWFWBYSA-N -2 0 188.154 1.035 10 0 ADAERL CC1=CC[C@H](C(=O)[O-])C[C@@H]1C(=O)[O-] 238242210 573000230 /nfs/dbraw/zinc/00/02/30/573000230.db2.gz JFUSCVHOQGSKFS-BQBZGAKWSA-N -2 0 184.191 1.128 10 0 ADAERL CC[C@@H]1C=CCC(C(=O)[O-])(C(=O)[O-])C1 238288000 573119309 /nfs/dbraw/zinc/11/93/09/573119309.db2.gz FHHWWXLYVGUXEG-SSDOTTSWSA-N -2 0 198.218 1.518 10 0 ADAERL CC(C)(C)n1[n-]cc(C(=O)[O-])c1=O 257947582 573120615 /nfs/dbraw/zinc/12/06/15/573120615.db2.gz VTUCLHFCUSPPCE-UHFFFAOYSA-N -2 0 184.195 1.042 10 0 ADAERL C/C(=C\C=C\[C@@H](C)C(=O)[O-])CC(=O)[O-] 308280954 573137616 /nfs/dbraw/zinc/13/76/16/573137616.db2.gz YQTKUHOEAAGCBY-VSEHFYEOSA-N -2 0 198.218 1.684 10 0 ADAERL COc1cccc(CC(=O)[O-])c1[S-] 238367687 573356599 /nfs/dbraw/zinc/35/65/99/573356599.db2.gz QYOULEXBDOQXIE-UHFFFAOYSA-N -2 0 198.243 1.611 10 0 ADAERL CNc1cc(C(=O)[O-])ccc1C(=O)[O-] 117817812 573368999 /nfs/dbraw/zinc/36/89/99/573368999.db2.gz MPTOVFQSDRYSFI-UHFFFAOYSA-N -2 0 195.174 1.125 10 0 ADAERL O=C([O-])c1cccc(C(=O)[O-])c1[S-] 118199336 573390501 /nfs/dbraw/zinc/39/05/01/573390501.db2.gz QRKINFKUIIOUTP-UHFFFAOYSA-N -3 0 198.199 1.372 10 0 ADAERL C[C@]1(C(=O)[O-])C=CC=C[C@@]1(C)C(=O)[O-] 118697530 573422113 /nfs/dbraw/zinc/42/21/13/573422113.db2.gz RRZLSYQXSYWRDG-AOOOYVTPSA-N -2 0 196.202 1.294 10 0 ADAERL COc1cc([O-])c(N=O)c([O-])c1N=O 238392349 573430370 /nfs/dbraw/zinc/43/03/70/573430370.db2.gz GUCZCUFFZWKHDF-UHFFFAOYSA-N -2 0 198.134 1.902 10 0 ADAERL C[C@H](C(=O)[O-])C1=C(C(=O)[O-])CCCC1 238422013 573514451 /nfs/dbraw/zinc/51/44/51/573514451.db2.gz BVUCTWSRNNPAIC-LURJTMIESA-N -2 0 198.218 1.662 10 0 ADAERL Cc1ccccc1C1C([O-])=NN=C1[O-] 258750605 573522327 /nfs/dbraw/zinc/52/23/27/573522327.db2.gz KBUFSVUXCXMCPH-UHFFFAOYSA-N -2 0 190.202 1.796 10 0 ADAERL O=C([O-])Cc1c(O)ccc(F)c1F 107348710 573542184 /nfs/dbraw/zinc/54/21/84/573542184.db2.gz WXXHXBNURAGECX-UHFFFAOYSA-N -2 0 188.129 1.298 10 0 ADAERL O=C([O-])Cc1cc(F)c(F)cc1O 107348712 573544271 /nfs/dbraw/zinc/54/42/71/573544271.db2.gz ZHEQVOSZNMXAGZ-UHFFFAOYSA-N -2 0 188.129 1.298 10 0 ADAERL CC1(C(C(=O)[O-])C(=O)[O-])CCCC1 75577113 573628270 /nfs/dbraw/zinc/62/82/70/573628270.db2.gz XMHBQAKCLXFANS-UHFFFAOYSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@]1(C(=O)[O-])CC[C@@H](CC(=O)[O-])C1 238460667 573634757 /nfs/dbraw/zinc/63/47/57/573634757.db2.gz HJSNYRSQJBMXEZ-RCOVLWMOSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@H]1CCC[C@H]1C(C(=O)[O-])C(=O)[O-] 238460884 573636418 /nfs/dbraw/zinc/63/64/18/573636418.db2.gz HEIDHVWJHXAGCY-NTSWFWBYSA-N -2 0 186.207 1.208 10 0 ADAERL O=C([O-])c1ccccc1C=NO 263609799 573648695 /nfs/dbraw/zinc/64/86/95/573648695.db2.gz VLRVPJCWMLBRTQ-UHFFFAOYSA-N -2 0 165.148 1.193 10 0 ADAERL C[C@@H](CCC1(C(=O)[O-])CC1)C(=O)[O-] 206043887 573653235 /nfs/dbraw/zinc/65/32/35/573653235.db2.gz NQODLTUMLYSLNF-LURJTMIESA-N -2 0 186.207 1.352 10 0 ADAERL C[C@]1(C(=O)[O-])CC=CC[C@@H]1CC(=O)[O-] 238458007 573654926 /nfs/dbraw/zinc/65/49/26/573654926.db2.gz JQSUAXOEAXINKL-XCBNKYQSSA-N -2 0 198.218 1.518 10 0 ADAERL C[C@H]1CC=C[C@H](C(C(=O)[O-])C(=O)[O-])C1 238471590 573658565 /nfs/dbraw/zinc/65/85/65/573658565.db2.gz FXNJCZWQSYBENV-BQBZGAKWSA-N -2 0 198.218 1.374 10 0 ADAERL C[C@H]1C=CC[C@H](C)C1(C(=O)[O-])C(=O)[O-] 238471680 573658821 /nfs/dbraw/zinc/65/88/21/573658821.db2.gz ZLIRXGDEVPRNKF-BQBZGAKWSA-N -2 0 198.218 1.374 10 0 ADAERL O=C([O-])c1c[n-]n(C2CCC2)c1=O 257844778 573667401 /nfs/dbraw/zinc/66/74/01/573667401.db2.gz AGTWASPTJDACGI-UHFFFAOYSA-N -2 0 182.179 1.012 10 0 ADAERL C[C@]1(CC(=O)[O-])CCC[C@@H]1C(=O)[O-] 238469349 573678975 /nfs/dbraw/zinc/67/89/75/573678975.db2.gz AJHJFDNIHHEDQR-HZGVNTEJSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@]1(CC(=O)[O-])CC=CC[C@H]1C(=O)[O-] 238468990 573679256 /nfs/dbraw/zinc/67/92/56/573679256.db2.gz FSSNKNZWLGMASW-OIBJUYFYSA-N -2 0 198.218 1.518 10 0 ADAERL C[C@@]1(C(=O)[O-])CC[C@@H](CC(=O)[O-])C1 238479068 573687673 /nfs/dbraw/zinc/68/76/73/573687673.db2.gz HJSNYRSQJBMXEZ-IMTBSYHQSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@@]1(C(=O)[O-])CC[C@H](CC(=O)[O-])C1 238479353 573687713 /nfs/dbraw/zinc/68/77/13/573687713.db2.gz HJSNYRSQJBMXEZ-HZGVNTEJSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@@]1(C(=O)[O-])CC2(CC2)[C@@]1(C)C(=O)[O-] 238479081 573690675 /nfs/dbraw/zinc/69/06/75/573690675.db2.gz GRHWZSMMTIVXTN-IUCAKERBSA-N -2 0 198.218 1.352 10 0 ADAERL C[C@]1(C(=O)[O-])C2(CC2)C[C@@]1(C)C(=O)[O-] 238479114 573690709 /nfs/dbraw/zinc/69/07/09/573690709.db2.gz GRHWZSMMTIVXTN-DTWKUNHWSA-N -2 0 198.218 1.352 10 0 ADAERL Cc1c(C(=O)[O-])ccn1[C@H](C)C(=O)[O-] 108235943 573706251 /nfs/dbraw/zinc/70/62/51/573706251.db2.gz NTQZYRWIFMQWPB-ZCFIWIBFSA-N -2 0 197.190 1.140 10 0 ADAERL C[C@H]1CC[C@@H](C)C1(C(=O)[O-])C(=O)[O-] 143003613 573723498 /nfs/dbraw/zinc/72/34/98/573723498.db2.gz BEGZZVINPDCXMZ-OLQVQODUSA-N -2 0 186.207 1.208 10 0 ADAERL CC(C)(C)Cn1[n-]cc(C(=O)[O-])c1=O 257857630 573724861 /nfs/dbraw/zinc/72/48/61/573724861.db2.gz CDTXCLZCYNJZRR-UHFFFAOYSA-N -2 0 198.222 1.333 10 0 ADAERL O=C([O-])C[C@H]1CCC=C[C@@H]1C(=O)[O-] 143302062 573753424 /nfs/dbraw/zinc/75/34/24/573753424.db2.gz HBUDRMLSQGCNGT-RQJHMYQMSA-N -2 0 184.191 1.128 10 0 ADAERL O=C([O-])c1o[n-]c(=O)c1C1CCCC1 257871376 573767446 /nfs/dbraw/zinc/76/74/46/573767446.db2.gz TUIXZAJPQMNBMV-UHFFFAOYSA-N -2 0 197.190 1.736 10 0 ADAERL C[C@]12CCCC[C@@]1(C(=O)[O-])[C@@H]2C(=O)[O-] 238510219 573774842 /nfs/dbraw/zinc/77/48/42/573774842.db2.gz HPMPSKHUUJBPKE-DRTBCBBWSA-N -2 0 198.218 1.352 10 0 ADAERL CCc1cc(C(=O)[O-])c(C(=O)[O-])cn1 258128200 573776297 /nfs/dbraw/zinc/77/62/97/573776297.db2.gz QCTYKMAWGXQJBV-UHFFFAOYSA-N -2 0 195.174 1.040 10 0 ADAERL Cc1cc([S-])cc(CC(=O)[O-])c1O 238504141 573783122 /nfs/dbraw/zinc/78/31/22/573783122.db2.gz DXIDOFVDJVUFBJ-UHFFFAOYSA-N -2 0 198.243 1.616 10 0 ADAERL [O-]C1=NN=C([O-])C1c1ccccc1F 258952845 573801115 /nfs/dbraw/zinc/80/11/15/573801115.db2.gz ZDXPRAHLGNIEMA-UHFFFAOYSA-N -2 0 194.165 1.627 10 0 ADAERL CC(C)(C)c1nc([O-])c(F)c(=O)[n-]1 238131495 573827381 /nfs/dbraw/zinc/82/73/81/573827381.db2.gz PPWQVULLZLPBNK-UHFFFAOYSA-N -2 0 186.186 1.324 10 0 ADAERL C[C@@H](C(=O)[O-])c1cc([O-])ccc1C=O 258142989 573829906 /nfs/dbraw/zinc/82/99/06/573829906.db2.gz SRRNBDKLWCAEMC-ZCFIWIBFSA-N -2 0 194.186 1.393 10 0 ADAERL Cc1c([S-])ccc(C(=O)[O-])c1O 238533672 573835151 /nfs/dbraw/zinc/83/51/51/573835151.db2.gz SDKHHGVDNVHDCL-UHFFFAOYSA-N -2 0 184.216 1.688 10 0 ADAERL Cc1c([S-])ccc(CC(=O)[O-])c1O 238534367 573838759 /nfs/dbraw/zinc/83/87/59/573838759.db2.gz IENAPWRDQOLBBY-UHFFFAOYSA-N -2 0 198.243 1.616 10 0 ADAERL Cc1c(O)ccc([S-])c1CC(=O)[O-] 238539688 573850896 /nfs/dbraw/zinc/85/08/96/573850896.db2.gz NNQNXPPCIFOHHN-UHFFFAOYSA-N -2 0 198.243 1.616 10 0 ADAERL C[C@H](CC(C)(C)CC(=O)[O-])C(=O)[O-] 6036136 573856443 /nfs/dbraw/zinc/85/64/43/573856443.db2.gz RLEQVGMLDNITBW-ZCFIWIBFSA-N -2 0 188.223 1.598 10 0 ADAERL O=C([O-])c1cc(F)cc([S-])c1 125374714 573883949 /nfs/dbraw/zinc/88/39/49/573883949.db2.gz QUXUGVZRBMCDQF-UHFFFAOYSA-N -2 0 172.180 1.813 10 0 ADAERL CC1=C(C(=O)[O-])CC[C@]1(C)C(=O)[O-] 238190866 573900440 /nfs/dbraw/zinc/90/04/40/573900440.db2.gz QLUTUPVWNBFDCJ-VIFPVBQESA-N -2 0 184.191 1.272 10 0 ADAERL CC1=C(C(=O)[O-])CC[C@@]1(C)C(=O)[O-] 238190791 573902199 /nfs/dbraw/zinc/90/21/99/573902199.db2.gz QLUTUPVWNBFDCJ-SECBINFHSA-N -2 0 184.191 1.272 10 0 ADAERL CC1=C(C(=O)[O-])[C@@](C)(C(=O)[O-])CCC1 238191973 573904746 /nfs/dbraw/zinc/90/47/46/573904746.db2.gz XUEFUKOUWODAHV-JTQLQIEISA-N -2 0 198.218 1.662 10 0 ADAERL CC1=C(C(=O)[O-])C[C@H](C(=O)[O-])CC1 238191247 573904900 /nfs/dbraw/zinc/90/49/00/573904900.db2.gz UZFVRPIJENKGPN-ZCFIWIBFSA-N -2 0 184.191 1.272 10 0 ADAERL CC1=C(C(=O)[O-])[C@@H](CC(=O)[O-])CC1 238191811 573906286 /nfs/dbraw/zinc/90/62/86/573906286.db2.gz CPGHJJNSSFNHHO-ZCFIWIBFSA-N -2 0 184.191 1.272 10 0 ADAERL CC1(C)CC(C(=O)[O-])=C[C@H]1C(=O)[O-] 238187053 573918564 /nfs/dbraw/zinc/91/85/64/573918564.db2.gz BHBIOPBOSAWYHM-LURJTMIESA-N -2 0 184.191 1.128 10 0 ADAERL CC1(C)CC(C(=O)[O-])=C[C@@H]1C(=O)[O-] 238186987 573920465 /nfs/dbraw/zinc/92/04/65/573920465.db2.gz BHBIOPBOSAWYHM-ZCFIWIBFSA-N -2 0 184.191 1.128 10 0 ADAERL CC(C)(C(=O)[O-])n1cccc1C(=O)[O-] 84888463 573920610 /nfs/dbraw/zinc/92/06/10/573920610.db2.gz DKLVAFOMHPAWPO-UHFFFAOYSA-N -2 0 197.190 1.006 10 0 ADAERL Cc1c(C(=O)[O-])ccc([N+](=O)[O-])c1[O-] 81119495 573931878 /nfs/dbraw/zinc/93/18/78/573931878.db2.gz QQHHCJGJRUZPAU-UHFFFAOYSA-N -2 0 197.146 1.307 10 0 ADAERL CC1(C)[C@@H](C(=O)[O-])C=C[C@@]1(C)C(=O)[O-] 238200984 573940414 /nfs/dbraw/zinc/94/04/14/573940414.db2.gz LWDUIEHJVOKINF-LDWIPMOCSA-N -2 0 198.218 1.374 10 0 ADAERL CC1=C(C)[C@@](C)(C(=O)[O-])[C@@]1(C)C(=O)[O-] 238203341 573943184 /nfs/dbraw/zinc/94/31/84/573943184.db2.gz HGYQMCKWJZRIIU-AOOOYVTPSA-N -2 0 198.218 1.518 10 0 ADAERL CC1=C(C)[C@]2(C(=O)[O-])CC[C@@]12C(=O)[O-] 238203596 573943219 /nfs/dbraw/zinc/94/32/19/573943219.db2.gz DDGAFZKOFVWOGE-UWVGGRQHSA-N -2 0 196.202 1.272 10 0 ADAERL O=C([O-])C(=O)c1cc(CF)ccc1[O-] 258187030 573947274 /nfs/dbraw/zinc/94/72/74/573947274.db2.gz XCQWETJIKVNFHU-UHFFFAOYSA-N -2 0 198.149 1.129 10 0 ADAERL Oc1cc([S-])ccc1[S-] 82056558 573983905 /nfs/dbraw/zinc/98/39/05/573983905.db2.gz BWVRZPNVIXQAFB-UHFFFAOYSA-N -2 0 158.247 1.970 10 0 ADAERL CCC1(CC)[C@H](C(=O)[O-])[C@H]1C(=O)[O-] 238231070 573990091 /nfs/dbraw/zinc/99/00/91/573990091.db2.gz QUQGLWQONNOVTJ-WDSKDSINSA-N -2 0 186.207 1.208 10 0 ADAERL CC1(C)[C@H](C(=O)[O-])C=C[C@@]1(C)C(=O)[O-] 238230866 573990121 /nfs/dbraw/zinc/99/01/21/573990121.db2.gz LWDUIEHJVOKINF-WKEGUHRASA-N -2 0 198.218 1.374 10 0 ADAERL CC1(C)[C@H](C(=O)[O-])C=C[C@]1(C)C(=O)[O-] 238230893 573990236 /nfs/dbraw/zinc/99/02/36/573990236.db2.gz LWDUIEHJVOKINF-QUBYGPBYSA-N -2 0 198.218 1.374 10 0 ADAERL CC1(C)C(C(=O)[O-])=CC=C1C(=O)[O-] 238233319 573993204 /nfs/dbraw/zinc/99/32/04/573993204.db2.gz ZCQBMSSSPWCJFD-UHFFFAOYSA-N -2 0 182.175 1.048 10 0 ADAERL CCC1=C(C(=O)[O-])[C@@H](C(=O)[O-])[C@H]1C 238235240 573994927 /nfs/dbraw/zinc/99/49/27/573994927.db2.gz MTRDRFHVUSPMQS-NJGYIYPDSA-N -2 0 184.191 1.128 10 0 ADAERL CC1(C)C=C(C(=O)[O-])C[C@H]1C(=O)[O-] 238234856 573995028 /nfs/dbraw/zinc/99/50/28/573995028.db2.gz JSMPKFCYEDTWDW-LURJTMIESA-N -2 0 184.191 1.128 10 0 ADAERL CC1(C)C[C@@H](C(=O)[O-])[C@@H]1CC(=O)[O-] 238236862 573997723 /nfs/dbraw/zinc/99/77/23/573997723.db2.gz UHAVNTPZKDYPSC-RITPCOANSA-N -2 0 186.207 1.208 10 0 ADAERL CC1=CC[C@@H](C(=O)[O-])C[C@@H]1C(=O)[O-] 238236513 573997981 /nfs/dbraw/zinc/99/79/81/573997981.db2.gz JFUSCVHOQGSKFS-RQJHMYQMSA-N -2 0 184.191 1.128 10 0 ADAERL CC1(C)C[C@@H](C(=O)[O-])[C@H]1CC(=O)[O-] 238236974 573998168 /nfs/dbraw/zinc/99/81/68/573998168.db2.gz UHAVNTPZKDYPSC-PHDIDXHHSA-N -2 0 186.207 1.208 10 0 ADAERL CC1(C)C[C@@H](CC(=O)[O-])[C@H]1C(=O)[O-] 238237481 574002740 /nfs/dbraw/zinc/00/27/40/574002740.db2.gz VBMBLHUBLJRYLQ-VDTYLAMSSA-N -2 0 186.207 1.208 10 0 ADAERL CC1(C)C[C@@H](CC(=O)[O-])[C@@H]1C(=O)[O-] 238237453 574004056 /nfs/dbraw/zinc/00/40/56/574004056.db2.gz VBMBLHUBLJRYLQ-IYSWYEEDSA-N -2 0 186.207 1.208 10 0 ADAERL CC1=CC[C@@](CC(=O)[O-])(C(=O)[O-])CC1 238240231 574007463 /nfs/dbraw/zinc/00/74/63/574007463.db2.gz LNAVQZJWIMDNMA-SNVBAGLBSA-N -2 0 198.218 1.662 10 0 ADAERL CC1(C)C[C@H](C(=O)[O-])[C@@H]1CC(=O)[O-] 238246989 574011208 /nfs/dbraw/zinc/01/12/08/574011208.db2.gz UHAVNTPZKDYPSC-WDSKDSINSA-N -2 0 186.207 1.208 10 0 ADAERL CC1(C)C[C@H](CC(=O)[O-])[C@@H]1C(=O)[O-] 238247430 574011659 /nfs/dbraw/zinc/01/16/59/574011659.db2.gz VBMBLHUBLJRYLQ-CAHLUQPWSA-N -2 0 186.207 1.208 10 0 ADAERL [CH2]CCCCCc1nn[n-]n1 118014408 1423487086 /nfs/dbraw/zinc/48/70/86/1423487086.db2.gz FIMUOXCPQXWWKC-UHFFFAOYSA-N -2 0 153.209 1.137 10 0 ADAERL [S-]c1ccccc1-c1nnn[n-]1 95237036 1423576992 /nfs/dbraw/zinc/57/69/92/1423576992.db2.gz BHSSJHCINKZVQB-UHFFFAOYSA-N -2 0 178.220 1.155 10 0 ADAERL [CH2]CCCCCCc1nn[n-]n1 146451479 1423755448 /nfs/dbraw/zinc/75/54/48/1423755448.db2.gz PRFCQYGREJUUGU-UHFFFAOYSA-N -2 0 167.236 1.527 10 0 ADAERL Oc1cc(Cl)cc(-c2nnn[n-]2)c1 95217477 1423837392 /nfs/dbraw/zinc/83/73/92/1423837392.db2.gz JHQDPDIPOHUTTC-UHFFFAOYSA-N -2 0 196.597 1.226 10 0 ADAERL CC1(C)[C@@H](C(=O)[O-])CC[C@H]1C(=O)[O-] 33830068 560088909 /nfs/dbraw/zinc/08/89/09/560088909.db2.gz UXWJRSXVTCIERS-OLQVQODUSA-N -2 0 186.207 1.208 10 0 biogenic,in-vitro ADAERL CCCCC[C@H](CC(=O)[O-])C(=O)[O-] 3033114 560188549 /nfs/dbraw/zinc/18/85/49/560188549.db2.gz FNZSVEHJZREFPF-SSDOTTSWSA-N -2 0 188.223 1.742 10 0 in-vitro ADAERL CCC(CC(C)C)(C(=O)[O-])C(=O)[O-] 59430220 566259050 /nfs/dbraw/zinc/25/90/50/566259050.db2.gz VTCLYUQZJWJNRR-UHFFFAOYSA-N -2 0 188.223 1.598 10 0 ADAERL O=C([O-])c1ccnc2oc(=S)[n-]c12 213912873 571688641 /nfs/dbraw/zinc/68/86/41/571688641.db2.gz OBWYKHJUEMCNNC-UHFFFAOYSA-N -2 0 196.187 1.584 10 0 ADAERL O=C([O-])c1ccc2[n-]c(=S)oc2n1 213913037 571688916 /nfs/dbraw/zinc/68/89/16/571688916.db2.gz SJIKGOXFSNPNOP-UHFFFAOYSA-N -2 0 196.187 1.584 10 0 ADAERL CC[C@H](CCCC(=O)[O-])C(=O)[O-] 5925583 571690296 /nfs/dbraw/zinc/69/02/96/571690296.db2.gz FANBESOFXBDQSH-ZCFIWIBFSA-N -2 0 174.196 1.352 10 0 endogenous,in-man ADAERL O=C([O-])c1cnc2oc(=S)[n-]c2c1 213912955 571690580 /nfs/dbraw/zinc/69/05/80/571690580.db2.gz PQESAHYKRAVJMW-UHFFFAOYSA-N -2 0 196.187 1.584 10 0 ADAERL CC/C=C(\C)[C@@H](CC(=O)[O-])C(=O)[O-] 214235909 571737023 /nfs/dbraw/zinc/73/70/23/571737023.db2.gz IMDSUYXWKPLKEX-PTYLAXBQSA-N -2 0 186.207 1.518 10 0 ADAERL C/C(=C/[C@H]1[C@@H](C(=O)[O-])C1(C)C)C(=O)[O-] 13387727 571742368 /nfs/dbraw/zinc/74/23/68/571742368.db2.gz XXTFGUFRXPWYDA-WDBURRJTSA-N -2 0 198.218 1.374 10 0 ADAERL O=C([O-])CCCSCCC(=O)[O-] 13541018 571744288 /nfs/dbraw/zinc/74/42/88/571744288.db2.gz WCCPUGYKYXMDQO-UHFFFAOYSA-N -2 0 192.236 1.059 10 0 ADAERL CC(C)/C(=C/C=C/C(=O)[O-])C(=O)[O-] 13540200 571746122 /nfs/dbraw/zinc/74/61/22/571746122.db2.gz DZPMMUIEBDHEQC-AECUNDDTSA-N -2 0 184.191 1.294 10 0 ADAERL CC(C)/C(=C\C=C\C(=O)[O-])C(=O)[O-] 13540199 571746740 /nfs/dbraw/zinc/74/67/40/571746740.db2.gz DZPMMUIEBDHEQC-HJIKTHEYSA-N -2 0 184.191 1.294 10 0 ADAERL Oc1cc([S-])c(O)cc1[S-] 138872239 571756973 /nfs/dbraw/zinc/75/69/73/571756973.db2.gz ABJXFRJEPWAKDM-UHFFFAOYSA-N -2 0 174.246 1.675 10 0 ADAERL CC(=C/C(=O)[O-])/C=C(/C)C(=O)[O-] 141614070 571757699 /nfs/dbraw/zinc/75/76/99/571757699.db2.gz SYMNCEZYEJKBBZ-QXYVOPKASA-N -2 0 170.164 1.048 10 0 ADAERL CCC/C(C(=O)[O-])=C(\C)C(=O)[O-] 113238837 571757706 /nfs/dbraw/zinc/75/77/06/571757706.db2.gz BDJSZICOAPUZNY-WAYWQWQTSA-N -2 0 172.180 1.272 10 0 ADAERL O=C([O-])C/C(=C/C1CCCC1)C(=O)[O-] 113237340 571757790 /nfs/dbraw/zinc/75/77/90/571757790.db2.gz LJKYFQGNETWICX-YVMONPNESA-N -2 0 198.218 1.662 10 0 ADAERL C[C@@H]1C=C[C@@H](C)[C@H](C(=O)[O-])[C@H]1C(=O)[O-] 1233740 571758181 /nfs/dbraw/zinc/75/81/81/571758181.db2.gz CSNFONFXEJPFQA-NGJRWZKOSA-N -2 0 198.218 1.230 10 0 ADAERL C[C@@H](C/C=C/C(=O)[O-])CC(=O)[O-] 141580965 571758985 /nfs/dbraw/zinc/75/89/85/571758985.db2.gz HWNAVTDZROLBBJ-YMCITTDRSA-N -2 0 172.180 1.128 10 0 ADAERL CC(C)CC/C(=C/C(=O)[O-])C(=O)[O-] 13479484 571769528 /nfs/dbraw/zinc/76/95/28/571769528.db2.gz SKMFXRNCMOBNCZ-ALCCZGGFSA-N -2 0 186.207 1.518 10 0 ADAERL O=C([O-])C/C=C/CCCC(=O)[O-] 59899516 571771576 /nfs/dbraw/zinc/77/15/76/571771576.db2.gz QWWZNXBOJLOHGI-HNQUOIGGSA-N -2 0 172.180 1.272 10 0 endogenous,in-man ADAERL C[C@@H]1CCC[C@H](C(=O)[O-])[C@H]1C(=O)[O-] 1661394 571781940 /nfs/dbraw/zinc/78/19/40/571781940.db2.gz WXYTXCXWNITTLN-VQVTYTSYSA-N -2 0 186.207 1.208 10 0 ADAERL C[C@]1(C(=O)[O-])CC=CC[C@@]1(C)C(=O)[O-] 140126400 571786739 /nfs/dbraw/zinc/78/67/39/571786739.db2.gz GNKYHZZICHMLPN-AOOOYVTPSA-N -2 0 198.218 1.518 10 0 ADAERL C[C@]1(C(=O)[O-])CC=CC[C@]1(C)C(=O)[O-] 140126660 571787024 /nfs/dbraw/zinc/78/70/24/571787024.db2.gz GNKYHZZICHMLPN-NXEZZACHSA-N -2 0 198.218 1.518 10 0 ADAERL Cc1[nH]c(C)c(C(=O)[O-])c1C(=O)[O-] 37624579 571789435 /nfs/dbraw/zinc/78/94/35/571789435.db2.gz GCWAGZFJIJPURB-UHFFFAOYSA-N -2 0 183.163 1.028 10 0 ADAERL Cc1[nH]c(C(=O)[O-])c(C(=O)[O-])c1C 37624575 571789593 /nfs/dbraw/zinc/78/95/93/571789593.db2.gz QGVCQWIWXYTSQK-UHFFFAOYSA-N -2 0 183.163 1.028 10 0 ADAERL Cc1c(C(=O)[O-])[nH]c(C(=O)[O-])c1C 37624571 571789613 /nfs/dbraw/zinc/78/96/13/571789613.db2.gz GUDWCJOJVZGBHC-UHFFFAOYSA-N -2 0 183.163 1.028 10 0 ADAERL CCc1c(C(=O)[O-])[nH]c(C(=O)[O-])c1C 37624573 571789846 /nfs/dbraw/zinc/78/98/46/571789846.db2.gz WPIKJFMJGVZEPL-UHFFFAOYSA-N -2 0 197.190 1.282 10 0 ADAERL Cc1c(C(=O)[O-])csc1C(=O)[O-] 140230813 571790019 /nfs/dbraw/zinc/79/00/19/571790019.db2.gz MAUDUPWKYQDBJD-UHFFFAOYSA-N -2 0 186.188 1.453 10 0 ADAERL O=C([O-])/C=C\C/C=C\C/C=C/C(=O)[O-] 20231036 571798444 /nfs/dbraw/zinc/79/84/44/571798444.db2.gz FVJMKLPBNYLDAQ-IPXNOMTLSA-N -2 0 196.202 1.604 10 0 ADAERL C/C(Cl)=C/CC(C(=O)[O-])C(=O)[O-] 143650683 571839001 /nfs/dbraw/zinc/83/90/01/571839001.db2.gz ONDMUIXVDDRESQ-RQOWECAXSA-N -2 0 192.598 1.305 10 0 ADAERL CCC[C@H]1CC(C(=O)[O-])=C1C(=O)[O-] 34589540 571840114 /nfs/dbraw/zinc/84/01/14/571840114.db2.gz JHWLJXGLCBKDOY-YFKPBYRVSA-N -2 0 184.191 1.272 10 0 ADAERL CCCC/C=C(/CC(=O)[O-])C(=O)[O-] 113307828 571840139 /nfs/dbraw/zinc/84/01/39/571840139.db2.gz KUDZDPMCQYHSSJ-ALCCZGGFSA-N -2 0 186.207 1.662 10 0 ADAERL C[C@]1(C(=O)[O-])CCCC[C@@H]1C(=O)[O-] 6032066 571855738 /nfs/dbraw/zinc/85/57/38/571855738.db2.gz PMUPSYZVABJEKC-MUWHJKNJSA-N -2 0 186.207 1.352 10 0 ADAERL Cc1c(C(=O)[O-])ccc(C(=O)[O-])c1C 6068809 571856019 /nfs/dbraw/zinc/85/60/19/571856019.db2.gz RYRZSXJVEILFRR-UHFFFAOYSA-N -2 0 194.186 1.700 10 0 ADAERL C[C@@]1(C(=O)[O-])C=CCC[C@@H]1C(=O)[O-] 6067264 571856072 /nfs/dbraw/zinc/85/60/72/571856072.db2.gz ODGCZQFTJDEYNI-HZGVNTEJSA-N -2 0 184.191 1.128 10 0 ADAERL C[C@@]1(C(=O)[O-])CCCC[C@@H]1C(=O)[O-] 6067292 571856301 /nfs/dbraw/zinc/85/63/01/571856301.db2.gz PMUPSYZVABJEKC-HZGVNTEJSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@]1(C(=O)[O-])C=CCC[C@H]1C(=O)[O-] 6032039 571857133 /nfs/dbraw/zinc/85/71/33/571857133.db2.gz ODGCZQFTJDEYNI-RCOVLWMOSA-N -2 0 184.191 1.128 10 0 ADAERL C[C@]1(C(=O)[O-])CCCC[C@H]1C(=O)[O-] 6032067 571857141 /nfs/dbraw/zinc/85/71/41/571857141.db2.gz PMUPSYZVABJEKC-RCOVLWMOSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])[C@]12CCCC[C@@]1(C(=O)[O-])C2 196118077 571858656 /nfs/dbraw/zinc/85/86/56/571858656.db2.gz ZMEFMXQCMSTETF-DTORHVGOSA-N -2 0 184.191 1.106 10 0 ADAERL C[C@@]1(C(=O)[O-])CCCC[C@H]1C(=O)[O-] 6067293 571858496 /nfs/dbraw/zinc/85/84/96/571858496.db2.gz PMUPSYZVABJEKC-IMTBSYHQSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])Cc1ccc(C(=O)[O-])s1 38996245 571869241 /nfs/dbraw/zinc/86/92/41/571869241.db2.gz YJOMETCVEOKZKG-UHFFFAOYSA-N -2 0 186.188 1.073 10 0 ADAERL C[C@H](CCC[C@@H](C)C(=O)[O-])C(=O)[O-] 113358156 571876515 /nfs/dbraw/zinc/87/65/15/571876515.db2.gz MPOVRXTVHXDFII-RNFRBKRXSA-N -2 0 188.223 1.598 10 0 ADAERL C[C@H](C(=O)[O-])c1cc([S-])ccc1O 687806684 571890654 /nfs/dbraw/zinc/89/06/54/571890654.db2.gz RSIGQNBLGRTJPO-YFKPBYRVSA-N -2 0 198.243 1.869 10 0 ADAERL C[C@@H](C(=O)[O-])c1cc([S-])ccc1O 687806683 571890771 /nfs/dbraw/zinc/89/07/71/571890771.db2.gz RSIGQNBLGRTJPO-RXMQYKEDSA-N -2 0 198.243 1.869 10 0 ADAERL O=C([O-])CCCC1(C(=O)[O-])CC1 113390409 571891441 /nfs/dbraw/zinc/89/14/41/571891441.db2.gz WVKUXTMNSHPATH-UHFFFAOYSA-N -2 0 172.180 1.106 10 0 ADAERL CC1(C)C(C(=O)[O-])=CC[C@@]1(C)C(=O)[O-] 39117881 571894496 /nfs/dbraw/zinc/89/44/96/571894496.db2.gz BWYSKGFQCWECHR-JTQLQIEISA-N -2 0 198.218 1.518 10 0 ADAERL O=C([O-])/C=C1\[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[O-] 687727283 571896176 /nfs/dbraw/zinc/89/61/76/571896176.db2.gz CKMFPSITQBYXCJ-IWIGKSMRSA-N -2 0 196.202 1.128 10 0 ADAERL [O-]c1cc(O)c(Cl)nc1Cl 39128389 571898036 /nfs/dbraw/zinc/89/80/36/571898036.db2.gz FKZNEEVUEJZQFC-UHFFFAOYSA-N -2 0 179.990 1.800 10 0 ADAERL [O-]c1cc(F)c(O)c(F)c1F 39128080 571898594 /nfs/dbraw/zinc/89/85/94/571898594.db2.gz QGPNCAAQXZRRMR-UHFFFAOYSA-N -2 0 164.082 1.515 10 0 ADAERL O=C([O-])CCC1(C(=O)[O-])CCCC1 113391914 571908568 /nfs/dbraw/zinc/90/85/68/571908568.db2.gz SRBTZBKETQNYPZ-UHFFFAOYSA-N -2 0 186.207 1.496 10 0 ADAERL C[C@@H]1CCCCC1(C(=O)[O-])C(=O)[O-] 39235478 571913370 /nfs/dbraw/zinc/91/33/70/571913370.db2.gz OPSMCYAFEGKHAH-ZCFIWIBFSA-N -2 0 186.207 1.352 10 0 ADAERL O=P([O-])([O-])OC1CCCCC1 39269202 571918537 /nfs/dbraw/zinc/91/85/37/571918537.db2.gz AKAUCGJQKLOHHK-UHFFFAOYSA-N -2 0 180.140 1.428 10 0 ADAERL CC[C@H](C(=O)[O-])[C@](C)(CC)C(=O)[O-] 167640075 571926088 /nfs/dbraw/zinc/92/60/88/571926088.db2.gz WLLPTHBOXVUMBT-MUWHJKNJSA-N -2 0 188.223 1.598 10 0 ADAERL O=C([O-])N(C(=O)[O-])c1ccccc1 39126191 571940863 /nfs/dbraw/zinc/94/08/63/571940863.db2.gz QKYHAGLNCAABEZ-UHFFFAOYSA-N -2 0 181.147 1.849 10 0 ADAERL C[C@@H](C(=O)[O-])c1ccc([S-])cc1O 687757416 571954376 /nfs/dbraw/zinc/95/43/76/571954376.db2.gz PCORBEDNPXRDLA-RXMQYKEDSA-N -2 0 198.243 1.869 10 0 ADAERL C[C@H](C(=O)[O-])c1ccc([S-])cc1O 687757417 571955022 /nfs/dbraw/zinc/95/50/22/571955022.db2.gz PCORBEDNPXRDLA-YFKPBYRVSA-N -2 0 198.243 1.869 10 0 ADAERL C[C@H](CCCCCC(=O)[O-])C(=O)[O-] 39212242 571958858 /nfs/dbraw/zinc/95/88/58/571958858.db2.gz KIBVFIDMXQZCBS-SSDOTTSWSA-N -2 0 188.223 1.742 10 0 ADAERL C[C@@H](CCCCCC(=O)[O-])C(=O)[O-] 39212241 571960149 /nfs/dbraw/zinc/96/01/49/571960149.db2.gz KIBVFIDMXQZCBS-ZETCQYMHSA-N -2 0 188.223 1.742 10 0 ADAERL O=C([O-])/C=C\CC/C=C\C(=O)[O-] 113453901 571962543 /nfs/dbraw/zinc/96/25/43/571962543.db2.gz HLEWRNFSHDSFFF-GLIMQPGKSA-N -2 0 170.164 1.048 10 0 ADAERL O=C([O-])/C=C\CC/C=C/C(=O)[O-] 113453904 571962863 /nfs/dbraw/zinc/96/28/63/571962863.db2.gz HLEWRNFSHDSFFF-CIIODKQPSA-N -2 0 170.164 1.048 10 0 ADAERL CC1(C)C=CC[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] 32134101 571964157 /nfs/dbraw/zinc/96/41/57/571964157.db2.gz ROTWQRDHHJTHCW-RNFRBKRXSA-N -2 0 198.218 1.374 10 0 ADAERL CC1(C)C=CC[C@H](C(=O)[O-])[C@@H]1C(=O)[O-] 32134103 571964623 /nfs/dbraw/zinc/96/46/23/571964623.db2.gz ROTWQRDHHJTHCW-NKWVEPMBSA-N -2 0 198.218 1.374 10 0 ADAERL CC1(C)C=CC[C@@H](C(=O)[O-])[C@H]1C(=O)[O-] 32134105 571964977 /nfs/dbraw/zinc/96/49/77/571964977.db2.gz ROTWQRDHHJTHCW-RQJHMYQMSA-N -2 0 198.218 1.374 10 0 ADAERL CC1(C)C=CC[C@H](C(=O)[O-])[C@H]1C(=O)[O-] 32134106 571965308 /nfs/dbraw/zinc/96/53/08/571965308.db2.gz ROTWQRDHHJTHCW-BQBZGAKWSA-N -2 0 198.218 1.374 10 0 ADAERL Cc1cccc(CC(=O)[O-])c1C(=O)[O-] 32169296 571968357 /nfs/dbraw/zinc/96/83/57/571968357.db2.gz NLKOKXUFQUCWST-UHFFFAOYSA-N -2 0 194.186 1.320 10 0 ADAERL CC(C)[C@@H]1[C@H](CC(=O)[O-])[C@@H]1C(=O)[O-] 214633889 571973532 /nfs/dbraw/zinc/97/35/32/571973532.db2.gz HUSQBXGXTNSKOL-ARDNSNSESA-N -2 0 186.207 1.064 10 0 ADAERL CC(C)[C@H]1[C@@H](C(=O)[O-])[C@@H]1CC(=O)[O-] 214633992 571974719 /nfs/dbraw/zinc/97/47/19/571974719.db2.gz HUSQBXGXTNSKOL-NJUXHZRNSA-N -2 0 186.207 1.064 10 0 ADAERL O=C([O-])C1(C(=O)[O-])CCCCC12CC2 139857811 571977849 /nfs/dbraw/zinc/97/78/49/571977849.db2.gz WZAHHRWIPJEXDK-UHFFFAOYSA-N -2 0 198.218 1.496 10 0 ADAERL C/C(=C\C(C)=C(/C)C(=O)[O-])C(=O)[O-] 13509888 571985195 /nfs/dbraw/zinc/98/51/95/571985195.db2.gz QWCZNEGUNHQZDC-YDFGWWAZSA-N -2 0 184.191 1.438 10 0 ADAERL CC(/C=C(\C)C(=O)[O-])=C(\C)C(=O)[O-] 13509892 571985393 /nfs/dbraw/zinc/98/53/93/571985393.db2.gz QWCZNEGUNHQZDC-GUBXDBFYSA-N -2 0 184.191 1.438 10 0 ADAERL CCC(CC)NC(=O)P(=O)([O-])[O-] 13561085 571988478 /nfs/dbraw/zinc/98/84/78/571988478.db2.gz NBDIMGROXSSYHE-UHFFFAOYSA-N -2 0 195.155 1.062 10 0 ADAERL CCCC/C(C(=O)[O-])=C(/C)C(=O)[O-] 114080486 571996217 /nfs/dbraw/zinc/99/62/17/571996217.db2.gz CGEMPWFQTSQCKJ-VOTSOKGWSA-N -2 0 186.207 1.662 10 0 ADAERL CCC/C(C(=O)[O-])=C(/C)C(=O)[O-] 114081406 571996556 /nfs/dbraw/zinc/99/65/56/571996556.db2.gz BDJSZICOAPUZNY-AATRIKPKSA-N -2 0 172.180 1.272 10 0 ADAERL CCCC/C(C(=O)[O-])=C(\C)C(=O)[O-] 114080490 571997984 /nfs/dbraw/zinc/99/79/84/571997984.db2.gz CGEMPWFQTSQCKJ-SREVYHEPSA-N -2 0 186.207 1.662 10 0 ADAERL C/C(C(=O)[O-])=C(\C(=O)[O-])C(C)C 113530604 571999287 /nfs/dbraw/zinc/99/92/87/571999287.db2.gz CSEBZYIJPKHLHZ-AATRIKPKSA-N -2 0 172.180 1.128 10 0 ADAERL C/C(C(=O)[O-])=C(C)/C(C)=C(/C)C(=O)[O-] 82073298 572015941 /nfs/dbraw/zinc/01/59/41/572015941.db2.gz IYVYBLGEUMGBRA-SFECMWDFSA-N -2 0 198.218 1.828 10 0 ADAERL CC[C@H](C(=O)[O-])[C@@H](C)CC(=O)[O-] 60043670 572018063 /nfs/dbraw/zinc/01/80/63/572018063.db2.gz WOCBUZYNCWCUPJ-WDSKDSINSA-N -2 0 174.196 1.208 10 0 ADAERL CC[C@@H](C(=O)[O-])[C@H](C)CC(=O)[O-] 60043679 572018883 /nfs/dbraw/zinc/01/88/83/572018883.db2.gz WOCBUZYNCWCUPJ-PHDIDXHHSA-N -2 0 174.196 1.208 10 0 ADAERL CC[C@H](C(=O)[O-])[C@H](C)CC(=O)[O-] 60043674 572019748 /nfs/dbraw/zinc/01/97/48/572019748.db2.gz WOCBUZYNCWCUPJ-RITPCOANSA-N -2 0 174.196 1.208 10 0 ADAERL C[C@@]1(C(=O)[O-])CC=CC[C@@H]1C(=O)[O-] 33607543 572024915 /nfs/dbraw/zinc/02/49/15/572024915.db2.gz IIOYAXLMGNWCQN-HZGVNTEJSA-N -2 0 184.191 1.128 10 0 ADAERL C[C@H]1[C@H](C(=O)[O-])CC[C@@]1(C)C(=O)[O-] 15119650 572032872 /nfs/dbraw/zinc/03/28/72/572032872.db2.gz TYONAVFDKTWOJC-CCGCGBOQSA-N -2 0 186.207 1.208 10 0 ADAERL C[C@H]1[C@@H](C(=O)[O-])CC[C@@]1(C)C(=O)[O-] 15119648 572032966 /nfs/dbraw/zinc/03/29/66/572032966.db2.gz TYONAVFDKTWOJC-ATVXKPNKSA-N -2 0 186.207 1.208 10 0 ADAERL C[C@@H]1[C@@H](C(=O)[O-])CC[C@@]1(C)C(=O)[O-] 15119647 572034400 /nfs/dbraw/zinc/03/44/00/572034400.db2.gz TYONAVFDKTWOJC-QIOHGKGESA-N -2 0 186.207 1.208 10 0 ADAERL C[C@@H]1[C@H](C(=O)[O-])CC[C@@]1(C)C(=O)[O-] 15119649 572034639 /nfs/dbraw/zinc/03/46/39/572034639.db2.gz TYONAVFDKTWOJC-HCVRKRLWSA-N -2 0 186.207 1.208 10 0 ADAERL CC1(C)[C@H](C(=O)[O-])CC[C@H]1C(=O)[O-] 33830070 572037066 /nfs/dbraw/zinc/03/70/66/572037066.db2.gz UXWJRSXVTCIERS-WDSKDSINSA-N -2 0 186.207 1.208 10 0 ADAERL CC1(C)[C@@H](C(=O)[O-])CC[C@@H]1C(=O)[O-] 33830069 572037798 /nfs/dbraw/zinc/03/77/98/572037798.db2.gz UXWJRSXVTCIERS-PHDIDXHHSA-N -2 0 186.207 1.208 10 0 ADAERL C/C=C/C[C@H](CC(=O)[O-])C(=O)[O-] 78104862 572058766 /nfs/dbraw/zinc/05/87/66/572058766.db2.gz DZCFGHBSNHAONR-YRFDSLTASA-N -2 0 172.180 1.128 10 0 ADAERL CCc1cccc(C(=O)[O-])c1C(=O)[O-] 34201714 572064747 /nfs/dbraw/zinc/06/47/47/572064747.db2.gz NMGBFVPQUCLJGM-UHFFFAOYSA-N -2 0 194.186 1.645 10 0 ADAERL O=C([O-])[C@H]1C[C@@H](C(=O)[O-])[C@@H]2CCC[C@@H]12 34284446 572068673 /nfs/dbraw/zinc/06/86/73/572068673.db2.gz UWWPAHXUNBXTSY-XUTVFYLZSA-N -2 0 198.218 1.208 10 0 ADAERL CCc1cc(C(=O)[O-])ccc1C(=O)[O-] 34283500 572069193 /nfs/dbraw/zinc/06/91/93/572069193.db2.gz NAUKGYJLYAEUBD-UHFFFAOYSA-N -2 0 194.186 1.645 10 0 ADAERL C[C@@H]1C[C@H](C(=O)[O-])CC[C@@H]1C(=O)[O-] 34291598 572069453 /nfs/dbraw/zinc/06/94/53/572069453.db2.gz DCHCHXYBRSBAIS-QYNIQEEDSA-N -2 0 186.207 1.208 10 0 ADAERL O=C([O-])[C@H]1C[C@@H](C(=O)[O-])[C@@H]2CCC[C@H]12 34284447 572069710 /nfs/dbraw/zinc/06/97/10/572069710.db2.gz UWWPAHXUNBXTSY-KVFPUHGPSA-N -2 0 198.218 1.208 10 0 ADAERL C[C@H]1C[C@H](C(=O)[O-])CC[C@@H]1C(=O)[O-] 34291600 572070668 /nfs/dbraw/zinc/07/06/68/572070668.db2.gz DCHCHXYBRSBAIS-XVMARJQXSA-N -2 0 186.207 1.208 10 0 ADAERL O=C([O-])c1ccc(F)c2[nH]c(=O)oc12 34346805 572074431 /nfs/dbraw/zinc/07/44/31/572074431.db2.gz BQTRYRVFDLWWIO-UHFFFAOYSA-N -2 0 197.121 1.371 10 0 ADAERL O=C([O-])CSC(=S)[S-] 34328150 572074700 /nfs/dbraw/zinc/07/47/00/572074700.db2.gz QEKQBVQYETUTOA-UHFFFAOYSA-N -2 0 168.264 1.019 10 0 ADAERL O=C([O-])CCSC(=S)[S-] 34328153 572075600 /nfs/dbraw/zinc/07/56/00/572075600.db2.gz QCXYRIKNUUVLLG-UHFFFAOYSA-N -2 0 182.291 1.409 10 0 ADAERL O=C([O-])c1c(O)cccc1[S-] 34410095 572079350 /nfs/dbraw/zinc/07/93/50/572079350.db2.gz PQLVYDHAZMLNDX-UHFFFAOYSA-N -2 0 170.189 1.379 10 0 ADAERL CC(=O)c1ccc(O)c(CC(=O)[O-])c1 34484705 572087129 /nfs/dbraw/zinc/08/71/29/572087129.db2.gz KACLLRYCZFYWEK-UHFFFAOYSA-N -2 0 194.186 1.222 10 0 ADAERL Nc1ccccc1[N-]C(=S)[S-] 34538419 572090418 /nfs/dbraw/zinc/09/04/18/572090418.db2.gz KRWKAESEPWNDAT-UHFFFAOYSA-N -2 0 184.289 1.895 10 0 ADAERL O=C([O-])c1ccc(C(=O)[S-])cc1 34579266 572095255 /nfs/dbraw/zinc/09/52/55/572095255.db2.gz TXTGBKDPANLZJK-UHFFFAOYSA-N -2 0 182.200 1.455 10 0 ADAERL O=C([O-])c1ccc(C(=O)[O-])c2c1CC2 34616282 572100378 /nfs/dbraw/zinc/10/03/78/572100378.db2.gz SUWUPUWPGJRZAT-UHFFFAOYSA-N -2 0 192.170 1.182 10 0 ADAERL CC[P@@](=O)([O-])[C@H](C)[C@@H](C)C(=O)[O-] 113614409 572135866 /nfs/dbraw/zinc/13/58/66/572135866.db2.gz LPNVZUGPBZDGHS-PHDIDXHHSA-N -2 0 194.167 1.386 10 0 ADAERL CCCc1cc(=O)n(CCC(=O)[O-])[n-]1 249724155 572150587 /nfs/dbraw/zinc/15/05/87/572150587.db2.gz PFHJWTUPGVMAQA-UHFFFAOYSA-N -2 0 198.222 1.016 10 0 ADAERL Cc1ccc(C(=O)[O-])c(CC(=O)[O-])c1 36139321 572191578 /nfs/dbraw/zinc/19/15/78/572191578.db2.gz AMDGQXCCTDYBES-UHFFFAOYSA-N -2 0 194.186 1.320 10 0 ADAERL C/C(=C\C=C\C=C(/C)C(=O)[O-])C(=O)[O-] 113631475 572192729 /nfs/dbraw/zinc/19/27/29/572192729.db2.gz VHCUOUAVGRLDIV-OKWWDJPNSA-N -2 0 196.202 1.604 10 0 ADAERL CC[C@@H](SCCC(=O)[O-])C(=O)[O-] 70225163 572202612 /nfs/dbraw/zinc/20/26/12/572202612.db2.gz QVZYXYATPQKULL-RXMQYKEDSA-N -2 0 192.236 1.058 10 0 ADAERL CC[C@H](SCCC(=O)[O-])C(=O)[O-] 70225162 572203655 /nfs/dbraw/zinc/20/36/55/572203655.db2.gz QVZYXYATPQKULL-YFKPBYRVSA-N -2 0 192.236 1.058 10 0 ADAERL O=C([O-])CCCCC([O-])=S 140402653 572206994 /nfs/dbraw/zinc/20/69/94/572206994.db2.gz KEYFYCFLITUULJ-UHFFFAOYSA-N -2 0 162.210 1.517 10 0 ADAERL CC(C)[C@@](C)(CCC(=O)[O-])C(=O)[O-] 238194055 572328329 /nfs/dbraw/zinc/32/83/29/572328329.db2.gz XMRDNERNZDPQON-SECBINFHSA-N -2 0 188.223 1.598 10 0 ADAERL O=C([O-])C[C@@H](C(=O)[O-])C1=CCCC1 238622898 572333075 /nfs/dbraw/zinc/33/30/75/572333075.db2.gz AOXGDBLYBXBZAJ-SSDOTTSWSA-N -2 0 184.191 1.272 10 0 ADAERL CCCC1=C[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] 238202029 572331074 /nfs/dbraw/zinc/33/10/74/572331074.db2.gz GDXYHVLMHMLOQT-RNFRBKRXSA-N -2 0 184.191 1.128 10 0 ADAERL CC(C)/C=C(/CC(=O)[O-])C(=O)[O-] 88261737 572331157 /nfs/dbraw/zinc/33/11/57/572331157.db2.gz WYXFOEKIXWEGOE-UTCJRWHESA-N -2 0 172.180 1.128 10 0 ADAERL CCCC1=C[C@H](C(=O)[O-])[C@@H]1C(=O)[O-] 238202312 572331626 /nfs/dbraw/zinc/33/16/26/572331626.db2.gz GDXYHVLMHMLOQT-NKWVEPMBSA-N -2 0 184.191 1.128 10 0 ADAERL O=C([O-])CCCC1=C(C(=O)[O-])CCC1 238621879 572331776 /nfs/dbraw/zinc/33/17/76/572331776.db2.gz VOJCTSUDVBDJFM-UHFFFAOYSA-N -2 0 198.218 1.806 10 0 ADAERL CC(C)[C@](C)(CCC(=O)[O-])C(=O)[O-] 238203101 572332400 /nfs/dbraw/zinc/33/24/00/572332400.db2.gz XMRDNERNZDPQON-VIFPVBQESA-N -2 0 188.223 1.598 10 0 ADAERL CCCC1=C[C@@H](C(=O)[O-])[C@H]1C(=O)[O-] 238202043 572332561 /nfs/dbraw/zinc/33/25/61/572332561.db2.gz GDXYHVLMHMLOQT-RQJHMYQMSA-N -2 0 184.191 1.128 10 0 ADAERL CCCC1=C[C@H](C(=O)[O-])[C@H]1C(=O)[O-] 238202325 572332855 /nfs/dbraw/zinc/33/28/55/572332855.db2.gz GDXYHVLMHMLOQT-BQBZGAKWSA-N -2 0 184.191 1.128 10 0 ADAERL O=C([O-])CCC[C@@H]1CCC=C1C(=O)[O-] 238631554 572333621 /nfs/dbraw/zinc/33/36/21/572333621.db2.gz SQGONHDSCJENMO-ZETCQYMHSA-N -2 0 198.218 1.662 10 0 ADAERL CC(F)(F)CCC(C(=O)[O-])C(=O)[O-] 238205833 572333792 /nfs/dbraw/zinc/33/37/92/572333792.db2.gz CADUHPVEXFKFFN-UHFFFAOYSA-N -2 0 196.149 1.207 10 0 ADAERL CC1(C)[C@@H](CCC(=O)[O-])[C@H]1C(=O)[O-] 238205767 572333843 /nfs/dbraw/zinc/33/38/43/572333843.db2.gz UGWAXNVZUMJCFG-FSPLSTOPSA-N -2 0 186.207 1.208 10 0 ADAERL O=C([O-])CCC[C@@H]1C=C(C(=O)[O-])CC1 238633160 572334610 /nfs/dbraw/zinc/33/46/10/572334610.db2.gz QWZBHNXTRSJWFD-ZETCQYMHSA-N -2 0 198.218 1.662 10 0 ADAERL O=C([O-])CCC[C@H]1C=C(C(=O)[O-])CC1 238631513 572334834 /nfs/dbraw/zinc/33/48/34/572334834.db2.gz QWZBHNXTRSJWFD-SSDOTTSWSA-N -2 0 198.218 1.662 10 0 ADAERL CC1(C)[C@@H](CCC(=O)[O-])[C@@H]1C(=O)[O-] 238205752 572334919 /nfs/dbraw/zinc/33/49/19/572334919.db2.gz UGWAXNVZUMJCFG-CAHLUQPWSA-N -2 0 186.207 1.208 10 0 ADAERL CC(C)[C@]1(C(=O)[O-])C[C@H]1CC(=O)[O-] 238207545 572337490 /nfs/dbraw/zinc/33/74/90/572337490.db2.gz OGXPLNZVWFHKEX-HZGVNTEJSA-N -2 0 186.207 1.208 10 0 ADAERL CC(C)[C@]1(C(=O)[O-])C[C@@H]1CC(=O)[O-] 238207402 572338007 /nfs/dbraw/zinc/33/80/07/572338007.db2.gz OGXPLNZVWFHKEX-IMTBSYHQSA-N -2 0 186.207 1.208 10 0 ADAERL O=C([O-])[C@@H](F)CCC[C@@H](F)C(=O)[O-] 238638812 572342136 /nfs/dbraw/zinc/34/21/36/572342136.db2.gz SIGHNXIELWLHDW-SYDPRGILSA-N -2 0 196.149 1.002 10 0 ADAERL O=C([O-])[C@@H](F)CCC[C@H](F)C(=O)[O-] 238638833 572342862 /nfs/dbraw/zinc/34/28/62/572342862.db2.gz SIGHNXIELWLHDW-WHFBIAKZSA-N -2 0 196.149 1.002 10 0 ADAERL O=C([O-])CCOc1ccc([S-])cc1 238639380 572342958 /nfs/dbraw/zinc/34/29/58/572342958.db2.gz HXTGWLGRZLAFJG-UHFFFAOYSA-N -2 0 198.243 1.829 10 0 ADAERL CC(C)/C=C/[C@@H](CC(=O)[O-])C(=O)[O-] 307979595 572343788 /nfs/dbraw/zinc/34/37/88/572343788.db2.gz CABMNXRRLJQEIL-SDLBARTOSA-N -2 0 186.207 1.374 10 0 ADAERL O=C([O-])CC[C@H]1C=C(C(=O)[O-])CC1 238641888 572345697 /nfs/dbraw/zinc/34/56/97/572345697.db2.gz XQHOUFNPPFBVNV-LURJTMIESA-N -2 0 184.191 1.272 10 0 ADAERL O=C([O-])CC[C@@H]1CC=CC[C@@H]1C(=O)[O-] 238641612 572349706 /nfs/dbraw/zinc/34/97/06/572349706.db2.gz IODQTJXFDCCERI-YUMQZZPRSA-N -2 0 198.218 1.518 10 0 ADAERL O=C([O-])CC[C@@H]1CC=CC[C@H]1C(=O)[O-] 238641631 572351055 /nfs/dbraw/zinc/35/10/55/572351055.db2.gz IODQTJXFDCCERI-JGVFFNPUSA-N -2 0 198.218 1.518 10 0 ADAERL O=C([O-])CC[C@]1(C(=O)[O-])CC=CCC1 238644643 572352351 /nfs/dbraw/zinc/35/23/51/572352351.db2.gz QUZFVDJQDFOIPU-JTQLQIEISA-N -2 0 198.218 1.662 10 0 ADAERL O=C([O-])CC[C@H]1CC[C@@H]1CC(=O)[O-] 238646905 572352738 /nfs/dbraw/zinc/35/27/38/572352738.db2.gz UFRZGLLRVJRFLC-RNFRBKRXSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])CC[C@H]1CC[C@@H](C(=O)[O-])C1 238646851 572352914 /nfs/dbraw/zinc/35/29/14/572352914.db2.gz SAIRBUNQYCLQQE-RNFRBKRXSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])CC[C@@H]1CC[C@@H](C(=O)[O-])C1 238642850 572353065 /nfs/dbraw/zinc/35/30/65/572353065.db2.gz SAIRBUNQYCLQQE-NKWVEPMBSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])CC[C@H]1CC[C@H]1CC(=O)[O-] 238647106 572353896 /nfs/dbraw/zinc/35/38/96/572353896.db2.gz UFRZGLLRVJRFLC-RQJHMYQMSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])CC[C@H]1CC[C@H](C(=O)[O-])C1 238647023 572353909 /nfs/dbraw/zinc/35/39/09/572353909.db2.gz SAIRBUNQYCLQQE-RQJHMYQMSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])CC[C@H]1CC=CC[C@@H]1C(=O)[O-] 238645750 572353948 /nfs/dbraw/zinc/35/39/48/572353948.db2.gz IODQTJXFDCCERI-SFYZADRCSA-N -2 0 198.218 1.518 10 0 ADAERL O=C([O-])C[C@H](CC1=CCCC1)C(=O)[O-] 238643763 572353969 /nfs/dbraw/zinc/35/39/69/572353969.db2.gz OLPKFNXNEPXSSN-QMMMGPOBSA-N -2 0 198.218 1.662 10 0 ADAERL O=C([O-])CC[C@@H]1C=C(C(=O)[O-])CC1 238645996 572354007 /nfs/dbraw/zinc/35/40/07/572354007.db2.gz XQHOUFNPPFBVNV-ZCFIWIBFSA-N -2 0 184.191 1.272 10 0 ADAERL O=C([O-])CC[C@@H]1CC[C@H]1CC(=O)[O-] 238643188 572354423 /nfs/dbraw/zinc/35/44/23/572354423.db2.gz UFRZGLLRVJRFLC-BQBZGAKWSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])CC[C@@H]1CC[C@@H]1CC(=O)[O-] 238642996 572355331 /nfs/dbraw/zinc/35/53/31/572355331.db2.gz UFRZGLLRVJRFLC-NKWVEPMBSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])CC[C@@H]1CC[C@H](C(=O)[O-])C1 238643094 572355346 /nfs/dbraw/zinc/35/53/46/572355346.db2.gz SAIRBUNQYCLQQE-BQBZGAKWSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])C[C@H](C(=O)[O-])C1=CCCC1 238643356 572355409 /nfs/dbraw/zinc/35/54/09/572355409.db2.gz AOXGDBLYBXBZAJ-ZETCQYMHSA-N -2 0 184.191 1.272 10 0 ADAERL O=C([O-])CC[C@@]1(C(=O)[O-])CC=CCC1 238648363 572355388 /nfs/dbraw/zinc/35/53/88/572355388.db2.gz QUZFVDJQDFOIPU-SNVBAGLBSA-N -2 0 198.218 1.662 10 0 ADAERL O=C([O-])[C@H](F)CCC[C@@H](F)C(=O)[O-] 238667716 572357955 /nfs/dbraw/zinc/35/79/55/572357955.db2.gz SIGHNXIELWLHDW-RFZPGFLSSA-N -2 0 196.149 1.002 10 0 ADAERL O=C([O-])C(CC1=CCCCC1)C(=O)[O-] 238673511 572363033 /nfs/dbraw/zinc/36/30/33/572363033.db2.gz DCHRZKZLIKJTEF-UHFFFAOYSA-N -2 0 198.218 1.662 10 0 ADAERL O=C([O-])C(CCC1=CCCC1)C(=O)[O-] 238674024 572364198 /nfs/dbraw/zinc/36/41/98/572364198.db2.gz YTKHQOXDRCININ-UHFFFAOYSA-N -2 0 198.218 1.662 10 0 ADAERL CC(=C(C(=O)[O-])C(=O)[O-])C(C)(C)C 44225747 572373608 /nfs/dbraw/zinc/37/36/08/572373608.db2.gz ICPJVZUQVDXYHN-UHFFFAOYSA-N -2 0 186.207 1.518 10 0 ADAERL O=C([O-])Cc1ccc(F)c(C(=O)[O-])c1 44227121 572374022 /nfs/dbraw/zinc/37/40/22/572374022.db2.gz DODAEUHFBJLKLM-UHFFFAOYSA-N -2 0 198.149 1.151 10 0 ADAERL O=C([O-])C(CC[C@@H]1C=CCC1)C(=O)[O-] 238674532 572374847 /nfs/dbraw/zinc/37/48/47/572374847.db2.gz GTINUOCVUNWGPX-SSDOTTSWSA-N -2 0 198.218 1.518 10 0 ADAERL O=C([O-])C(CC[C@H]1C=CCC1)C(=O)[O-] 238674479 572375375 /nfs/dbraw/zinc/37/53/75/572375375.db2.gz GTINUOCVUNWGPX-ZETCQYMHSA-N -2 0 198.218 1.518 10 0 ADAERL Nc1cc([S-])cc(C(=O)[O-])c1 196760516 572375859 /nfs/dbraw/zinc/37/58/59/572375859.db2.gz FUFJALRCKXPERP-UHFFFAOYSA-N -2 0 169.205 1.256 10 0 ADAERL CC(C)=CC(C)(C(=O)[O-])C(=O)[O-] 141069906 572376459 /nfs/dbraw/zinc/37/64/59/572376459.db2.gz WWPCEGRWMQPHEI-UHFFFAOYSA-N -2 0 172.180 1.128 10 0 ADAERL CC(C)[C@@H](C(=O)[O-])[C@@H](C)CC(=O)[O-] 238222982 572381169 /nfs/dbraw/zinc/38/11/69/572381169.db2.gz GNESZQVGOGXPRH-POYBYMJQSA-N -2 0 188.223 1.454 10 0 ADAERL CCCC/C(=C/C(=O)[O-])CC(=O)[O-] 308004870 572381286 /nfs/dbraw/zinc/38/12/86/572381286.db2.gz AFNFCRWEFZMZJH-ALCCZGGFSA-N -2 0 186.207 1.662 10 0 ADAERL O=C([O-])C/C=C/C=C/C=C/CC(=O)[O-] 238678918 572383005 /nfs/dbraw/zinc/38/30/05/572383005.db2.gz KNBRXOZHQXYPQD-CRQXNEITSA-N -2 0 196.202 1.604 10 0 ADAERL CC(C)[C@@H](C(=O)[O-])[C@H](C)CC(=O)[O-] 238223714 572385036 /nfs/dbraw/zinc/38/50/36/572385036.db2.gz GNESZQVGOGXPRH-HTRCEHHLSA-N -2 0 188.223 1.454 10 0 ADAERL CC1=CC(CCC(=O)[O-])=C(C(=O)[O-])C1 238225530 572385889 /nfs/dbraw/zinc/38/58/89/572385889.db2.gz FLXMHFNHUZZRLZ-UHFFFAOYSA-N -2 0 196.202 1.582 10 0 ADAERL C/C(=C\C[C@H](C)C(=O)[O-])C(=O)[O-] 114426812 572388461 /nfs/dbraw/zinc/38/84/61/572388461.db2.gz MZGCOACAXCHJGK-QVQDZQDPSA-N -2 0 172.180 1.128 10 0 ADAERL C/C(=C/C[C@H](C)C(=O)[O-])C(=O)[O-] 114426814 572390610 /nfs/dbraw/zinc/39/06/10/572390610.db2.gz MZGCOACAXCHJGK-LMXCLXGDSA-N -2 0 172.180 1.128 10 0 ADAERL C/C(=C\C[C@@H](C)C(=O)[O-])C(=O)[O-] 114426815 572390705 /nfs/dbraw/zinc/39/07/05/572390705.db2.gz MZGCOACAXCHJGK-MXTDHUQFSA-N -2 0 172.180 1.128 10 0 ADAERL C/C(=C/C[C@@H](C)C(=O)[O-])C(=O)[O-] 114426817 572390767 /nfs/dbraw/zinc/39/07/67/572390767.db2.gz MZGCOACAXCHJGK-CWVDAHFDSA-N -2 0 172.180 1.128 10 0 ADAERL C/C(=C/C/C=C(/C)C(=O)[O-])C(=O)[O-] 117066532 572391576 /nfs/dbraw/zinc/39/15/76/572391576.db2.gz WUCNEZYQLLCYAC-PEPZGXQESA-N -2 0 184.191 1.438 10 0 ADAERL C/C(=C/C/C=C(\C)C(=O)[O-])C(=O)[O-] 117066529 572392945 /nfs/dbraw/zinc/39/29/45/572392945.db2.gz WUCNEZYQLLCYAC-XGXWUAJZSA-N -2 0 184.191 1.438 10 0 ADAERL C/C(=C\C/C=C(\C)C(=O)[O-])C(=O)[O-] 117066524 572392358 /nfs/dbraw/zinc/39/23/58/572392358.db2.gz WUCNEZYQLLCYAC-YDFGWWAZSA-N -2 0 184.191 1.438 10 0 ADAERL CC[C@H](C(=O)[O-])[C@H](C)[C@H](C)C(=O)[O-] 308006675 572394029 /nfs/dbraw/zinc/39/40/29/572394029.db2.gz CCHGMJWFZNAEDE-VQVTYTSYSA-N -2 0 188.223 1.454 10 0 ADAERL CC[C@H](C(=O)[O-])[C@@H](C)[C@H](C)C(=O)[O-] 308006673 572394337 /nfs/dbraw/zinc/39/43/37/572394337.db2.gz CCHGMJWFZNAEDE-ACZMJKKPSA-N -2 0 188.223 1.454 10 0 ADAERL O=C([O-])/C=C\c1csc(C(=O)[O-])c1 308009097 572396053 /nfs/dbraw/zinc/39/60/53/572396053.db2.gz HPAQYIFWUXHEKI-UPHRSURJSA-N -2 0 198.199 1.544 10 0 ADAERL CCC1(CC)[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] 238230372 572401711 /nfs/dbraw/zinc/40/17/11/572401711.db2.gz QUQGLWQONNOVTJ-PHDIDXHHSA-N -2 0 186.207 1.208 10 0 ADAERL CC(C)=C/C=C(/CC(=O)[O-])C(=O)[O-] 308013323 572402972 /nfs/dbraw/zinc/40/29/72/572402972.db2.gz JBOGAYSIPRNPPS-DAXSKMNVSA-N -2 0 184.191 1.438 10 0 ADAERL C[C@H](CCC(=O)[O-])SCC(=O)[O-] 197092344 572406008 /nfs/dbraw/zinc/40/60/08/572406008.db2.gz BXEDWBOWMWEROM-RXMQYKEDSA-N -2 0 192.236 1.058 10 0 ADAERL CCCCC(CF)(C(=O)[O-])C(=O)[O-] 238232466 572410742 /nfs/dbraw/zinc/41/07/42/572410742.db2.gz SQRCHBFJMMVIKV-UHFFFAOYSA-N -2 0 192.186 1.302 10 0 ADAERL CC1(C)[C@@H](C(=O)[O-])[C@H]1CCC(=O)[O-] 238234241 572412307 /nfs/dbraw/zinc/41/23/07/572412307.db2.gz UGWAXNVZUMJCFG-IYSWYEEDSA-N -2 0 186.207 1.208 10 0 ADAERL CC(C)[C@H](C(=O)[O-])[C@@H](C)CC(=O)[O-] 238793425 572412980 /nfs/dbraw/zinc/41/29/80/572412980.db2.gz GNESZQVGOGXPRH-XPUUQOCRSA-N -2 0 188.223 1.454 10 0 ADAERL CCCCC(Cl)(C(=O)[O-])C(=O)[O-] 238232860 572413973 /nfs/dbraw/zinc/41/39/73/572413973.db2.gz PIUZTMBHJOOVEH-UHFFFAOYSA-N -2 0 194.614 1.323 10 0 ADAERL CCCc1oc(C(=O)[O-])cc1C(=O)[O-] 238234746 572414131 /nfs/dbraw/zinc/41/41/31/572414131.db2.gz RVNOZCWAYDRTCK-UHFFFAOYSA-N -2 0 198.174 1.629 10 0 ADAERL CC(C)[C@H](C(=O)[O-])[C@H](C)CC(=O)[O-] 238793513 572415300 /nfs/dbraw/zinc/41/53/00/572415300.db2.gz GNESZQVGOGXPRH-SVRRBLITSA-N -2 0 188.223 1.454 10 0 ADAERL CC(C)c1onc(C(=O)[O-])c1C(=O)[O-] 74236521 572438511 /nfs/dbraw/zinc/43/85/11/572438511.db2.gz BCYHTCKPGLISRP-UHFFFAOYSA-N -2 0 199.162 1.194 10 0 ADAERL CCCCC1=C[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] 238240880 572442202 /nfs/dbraw/zinc/44/22/02/572442202.db2.gz RRDSHNXMWYAUHL-HTQZYQBOSA-N -2 0 198.218 1.518 10 0 ADAERL CCCCC1=CC1(C(=O)[O-])C(=O)[O-] 238240112 572442934 /nfs/dbraw/zinc/44/29/34/572442934.db2.gz UOYMPGKKNGZKEI-UHFFFAOYSA-N -2 0 184.191 1.272 10 0 ADAERL CCCCC1=C[C@@H](C(=O)[O-])[C@H]1C(=O)[O-] 238240892 572444373 /nfs/dbraw/zinc/44/43/73/572444373.db2.gz RRDSHNXMWYAUHL-SFYZADRCSA-N -2 0 198.218 1.518 10 0 ADAERL O=C([O-])CC[C@@H](C(=O)[O-])c1ccco1 74238603 572444434 /nfs/dbraw/zinc/44/44/34/572444434.db2.gz ZHNOUHOWBZEJCU-ZCFIWIBFSA-N -2 0 198.174 1.313 10 0 ADAERL O=C([O-])CC[C@H](C(=O)[O-])c1ccco1 74238604 572444903 /nfs/dbraw/zinc/44/49/03/572444903.db2.gz ZHNOUHOWBZEJCU-LURJTMIESA-N -2 0 198.174 1.313 10 0 ADAERL CCCCC1=C[C@H](C(=O)[O-])[C@@H]1C(=O)[O-] 238241320 572446586 /nfs/dbraw/zinc/44/65/86/572446586.db2.gz RRDSHNXMWYAUHL-JGVFFNPUSA-N -2 0 198.218 1.518 10 0 ADAERL CCCCC1=C[C@H](C(=O)[O-])[C@H]1C(=O)[O-] 238241335 572449231 /nfs/dbraw/zinc/44/92/31/572449231.db2.gz RRDSHNXMWYAUHL-YUMQZZPRSA-N -2 0 198.218 1.518 10 0 ADAERL CCC(C)(C)CC(C(=O)[O-])C(=O)[O-] 238252208 572458616 /nfs/dbraw/zinc/45/86/16/572458616.db2.gz BSAVPJGOVIUDJY-UHFFFAOYSA-N -2 0 188.223 1.598 10 0 ADAERL CC[C@@H](C(=O)[O-])/C(C)=C/C(=O)[O-] 238256723 572464235 /nfs/dbraw/zinc/46/42/35/572464235.db2.gz BRXQMKGFWCIBQS-BMMSZFGTSA-N -2 0 172.180 1.128 10 0 ADAERL C/C=C(/C(=O)[O-])[C@@H](CC)C(=O)[O-] 238256705 572464952 /nfs/dbraw/zinc/46/49/52/572464952.db2.gz ISRNBOPVILTVRM-MXTDHUQFSA-N -2 0 172.180 1.128 10 0 ADAERL CC(/C=C/C=C/C(=O)[O-])=C\C(=O)[O-] 308036443 572466244 /nfs/dbraw/zinc/46/62/44/572466244.db2.gz WSDYKTXBHVHLBV-UWORHUGCSA-N -2 0 182.175 1.214 10 0 ADAERL CC[C@@H](CC(=O)[O-])C(C)(C)C(=O)[O-] 238257677 572470544 /nfs/dbraw/zinc/47/05/44/572470544.db2.gz VPJCSTQDEXJNDC-LURJTMIESA-N -2 0 188.223 1.598 10 0 ADAERL CC[C@@H](C)C(CC(=O)[O-])CC(=O)[O-] 238261130 572475926 /nfs/dbraw/zinc/47/59/26/572475926.db2.gz UYXVHQKHRXCQDB-ZCFIWIBFSA-N -2 0 188.223 1.598 10 0 ADAERL CC[C@@H](C)CCC(C(=O)[O-])C(=O)[O-] 238262671 572477627 /nfs/dbraw/zinc/47/76/27/572477627.db2.gz CNRWZPSWALZJEY-ZCFIWIBFSA-N -2 0 188.223 1.598 10 0 ADAERL CC[C@@H](C)[C@@H](C(=O)[O-])n1cc([O-])cn1 238263784 572483438 /nfs/dbraw/zinc/48/34/38/572483438.db2.gz LNWBXVSESUYCEB-SVRRBLITSA-N -2 0 198.222 1.261 10 0 ADAERL O=C([O-])c1cnn2ccc([S-])cc12 74246886 572486887 /nfs/dbraw/zinc/48/68/87/572486887.db2.gz AQAITVBVWQJGFE-UHFFFAOYSA-N -2 0 194.215 1.321 10 0 ADAERL CC[N-]C(=S)S/C=C\C(=O)[O-] 307775821 572496372 /nfs/dbraw/zinc/49/63/72/572496372.db2.gz PAYJFCXGLSHTDK-ARJAWSKDSA-N -2 0 191.277 1.212 10 0 ADAERL CCS/C(=C\CC(=O)[O-])C(=O)[O-] 238273546 572505074 /nfs/dbraw/zinc/50/50/74/572505074.db2.gz XFYGJHWMLQZSFA-HYXAFXHYSA-N -2 0 190.220 1.183 10 0 ADAERL CC[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C(C)C 238275651 572505358 /nfs/dbraw/zinc/50/53/58/572505358.db2.gz CARYEXUAUZFXJI-RNFRBKRXSA-N -2 0 188.223 1.454 10 0 ADAERL CC/C(=C\C(=O)[O-])C(C)(C)C(=O)[O-] 238277205 572511000 /nfs/dbraw/zinc/51/10/00/572511000.db2.gz GWACYSOVFPDYBK-AATRIKPKSA-N -2 0 186.207 1.518 10 0 ADAERL CC/C=C(/C)[C@@H](CC(=O)[O-])C(=O)[O-] 214235966 572511464 /nfs/dbraw/zinc/51/14/64/572511464.db2.gz IMDSUYXWKPLKEX-FXXDRWHHSA-N -2 0 186.207 1.518 10 0 ADAERL CC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C(C)C 238279516 572514058 /nfs/dbraw/zinc/51/40/58/572514058.db2.gz CARYEXUAUZFXJI-RQJHMYQMSA-N -2 0 188.223 1.454 10 0 ADAERL CCSC(C)=C(C(=O)[O-])C(=O)[O-] 238279158 572514672 /nfs/dbraw/zinc/51/46/72/572514672.db2.gz RJROUIBTSONVRK-UHFFFAOYSA-N -2 0 190.220 1.183 10 0 ADAERL CC/C=C(/C)[C@H](CC(=O)[O-])C(=O)[O-] 214236075 572515772 /nfs/dbraw/zinc/51/57/72/572515772.db2.gz IMDSUYXWKPLKEX-NGAMADIESA-N -2 0 186.207 1.518 10 0 ADAERL Cc1[n-]n(C(C)C)c(=O)c1CC(=O)[O-] 250855087 572526651 /nfs/dbraw/zinc/52/66/51/572526651.db2.gz QBOJOVOQUNKFBW-UHFFFAOYSA-N -2 0 198.222 1.105 10 0 ADAERL CC[C@H](C(=O)[O-])[C@@H](C)[C@@H](C)C(=O)[O-] 238292407 572530719 /nfs/dbraw/zinc/53/07/19/572530719.db2.gz CCHGMJWFZNAEDE-XVMARJQXSA-N -2 0 188.223 1.454 10 0 ADAERL CCS[C@](C)(CC(=O)[O-])C(=O)[O-] 238292200 572530913 /nfs/dbraw/zinc/53/09/13/572530913.db2.gz KRLFLWVNKDCYRP-SSDOTTSWSA-N -2 0 192.236 1.058 10 0 ADAERL CCS[C@@](C)(CC(=O)[O-])C(=O)[O-] 238290015 572531928 /nfs/dbraw/zinc/53/19/28/572531928.db2.gz KRLFLWVNKDCYRP-ZETCQYMHSA-N -2 0 192.236 1.058 10 0 ADAERL CC(C)(C)[C@H]1[C@H](C(=O)[O-])[C@@H]1C(=O)[O-] 250716002 572532351 /nfs/dbraw/zinc/53/23/51/572532351.db2.gz SYWDSNLXPPAUDT-FMCRUOTFSA-N -2 0 186.207 1.064 10 0 ADAERL CC[C@H](C(=O)[O-])[C@H](C)[C@@H](C)C(=O)[O-] 238294544 572534461 /nfs/dbraw/zinc/53/44/61/572534461.db2.gz CCHGMJWFZNAEDE-QYNIQEEDSA-N -2 0 188.223 1.454 10 0 ADAERL CC[C@H](CC(=O)[O-])C(C)(C)C(=O)[O-] 238295103 572537826 /nfs/dbraw/zinc/53/78/26/572537826.db2.gz VPJCSTQDEXJNDC-ZCFIWIBFSA-N -2 0 188.223 1.598 10 0 ADAERL CC[C@H](C(=O)[O-])/C(C)=C/C(=O)[O-] 238303615 572545697 /nfs/dbraw/zinc/54/56/97/572545697.db2.gz BRXQMKGFWCIBQS-OVCGOVNKSA-N -2 0 172.180 1.128 10 0 ADAERL CC[C@H](C(=O)[O-])C(C)(C)CC(=O)[O-] 238303762 572545903 /nfs/dbraw/zinc/54/59/03/572545903.db2.gz URHRCNQBCPSRKT-ZCFIWIBFSA-N -2 0 188.223 1.598 10 0 ADAERL C/C=C(/C(=O)[O-])[C@H](CC)C(=O)[O-] 238303598 572545929 /nfs/dbraw/zinc/54/59/29/572545929.db2.gz ISRNBOPVILTVRM-QVQDZQDPSA-N -2 0 172.180 1.128 10 0 ADAERL CC[C@H](C)CCC(C(=O)[O-])C(=O)[O-] 238309270 572548825 /nfs/dbraw/zinc/54/88/25/572548825.db2.gz CNRWZPSWALZJEY-LURJTMIESA-N -2 0 188.223 1.598 10 0 ADAERL CCc1coc(CC(=O)[O-])c1C(=O)[O-] 238325843 572559903 /nfs/dbraw/zinc/55/99/03/572559903.db2.gz ZKPAEGZUYZWUBT-UHFFFAOYSA-N -2 0 198.174 1.167 10 0 ADAERL CC/C=C\C[C@H](CC(=O)[O-])C(=O)[O-] 114619204 572576318 /nfs/dbraw/zinc/57/63/18/572576318.db2.gz OHRSUXZYYHIAFJ-KFOINNEUSA-N -2 0 186.207 1.518 10 0 ADAERL CC/C=C\C[C@@H](CC(=O)[O-])C(=O)[O-] 114619202 572576932 /nfs/dbraw/zinc/57/69/32/572576932.db2.gz OHRSUXZYYHIAFJ-AVALRIAPSA-N -2 0 186.207 1.518 10 0 ADAERL C[C@H](C(=O)[O-])[C@H](C)[C@H](C)CC(=O)[O-] 251665360 572595286 /nfs/dbraw/zinc/59/52/86/572595286.db2.gz UNPIHSQBNRKJBY-QYNIQEEDSA-N -2 0 188.223 1.454 10 0 ADAERL CC[C@H](C(=O)[O-])[C@H](CC)CC(=O)[O-] 114997300 572596404 /nfs/dbraw/zinc/59/64/04/572596404.db2.gz CYOABVNDGAXVGY-RQJHMYQMSA-N -2 0 188.223 1.598 10 0 ADAERL CC[C@@H](CC(=O)[O-])[C@@H](CC)C(=O)[O-] 114997295 572597103 /nfs/dbraw/zinc/59/71/03/572597103.db2.gz CYOABVNDGAXVGY-NKWVEPMBSA-N -2 0 188.223 1.598 10 0 ADAERL CCC(CC)CC(C(=O)[O-])C(=O)[O-] 115019546 572600682 /nfs/dbraw/zinc/60/06/82/572600682.db2.gz FACPIGPLEUPTCR-UHFFFAOYSA-N -2 0 188.223 1.598 10 0 ADAERL Oc1cc(O)c([S-])cc1[S-] 140790330 572606623 /nfs/dbraw/zinc/60/66/23/572606623.db2.gz KDWDZZRUWJDZER-UHFFFAOYSA-N -2 0 174.246 1.675 10 0 ADAERL O=C([O-])/C=C\CCCCCC(=O)[O-] 165973881 572607618 /nfs/dbraw/zinc/60/76/18/572607618.db2.gz YIXPUAYMZURQJH-XQRVVYSFSA-N -2 0 186.207 1.662 10 0 ADAERL CC[C@@H]1CC=C[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] 140894742 572615809 /nfs/dbraw/zinc/61/58/09/572615809.db2.gz UAGYBFHMVLFZDN-BWZBUEFSSA-N -2 0 198.218 1.374 10 0 ADAERL CC[C@@H]1CC=C[C@H](C(=O)[O-])[C@@H]1C(=O)[O-] 140894402 572616502 /nfs/dbraw/zinc/61/65/02/572616502.db2.gz UAGYBFHMVLFZDN-GJMOJQLCSA-N -2 0 198.218 1.374 10 0 ADAERL CC[C@H](C)C[C@H](CC(=O)[O-])C(=O)[O-] 115478544 572622704 /nfs/dbraw/zinc/62/27/04/572622704.db2.gz CSDUHKBQMQQYNC-NKWVEPMBSA-N -2 0 188.223 1.598 10 0 ADAERL CC[C@@H](C)C[C@H](CC(=O)[O-])C(=O)[O-] 115478542 572624220 /nfs/dbraw/zinc/62/42/20/572624220.db2.gz CSDUHKBQMQQYNC-RNFRBKRXSA-N -2 0 188.223 1.598 10 0 ADAERL CC/C(C(=O)[O-])=C(/C)CC(=O)[O-] 115795330 572626701 /nfs/dbraw/zinc/62/67/01/572626701.db2.gz CXGVRKHHPMORCS-AATRIKPKSA-N -2 0 172.180 1.272 10 0 ADAERL CC/C(C(=O)[O-])=C(\C)CC(=O)[O-] 115795327 572628199 /nfs/dbraw/zinc/62/81/99/572628199.db2.gz CXGVRKHHPMORCS-WAYWQWQTSA-N -2 0 172.180 1.272 10 0 ADAERL CC(C)(CCCCC(=O)[O-])C(=O)[O-] 115751318 572632600 /nfs/dbraw/zinc/63/26/00/572632600.db2.gz WKRSNOUPILJFBJ-UHFFFAOYSA-N -2 0 188.223 1.742 10 0 ADAERL O=C([O-])Cc1ccc2ocnc2c1[O-] 214705539 572637018 /nfs/dbraw/zinc/63/70/18/572637018.db2.gz QBXTYTQGSBZDPR-UHFFFAOYSA-N -2 0 193.158 1.161 10 0 ADAERL O=C([O-])Cc1ccc2ncoc2c1[O-] 214705613 572637153 /nfs/dbraw/zinc/63/71/53/572637153.db2.gz OZRAFWOVDLXLAY-UHFFFAOYSA-N -2 0 193.158 1.161 10 0 ADAERL [O-]c1coc2ccc(Cl)c([O-])c12 714119059 572652604 /nfs/dbraw/zinc/65/26/04/572652604.db2.gz MLXZVVWLQGEWLX-UHFFFAOYSA-N -2 0 184.578 1.621 10 0 ADAERL CC[P@@](=O)([O-])[C@@H](C)[C@H](C)C(=O)[O-] 307864642 572667008 /nfs/dbraw/zinc/66/70/08/572667008.db2.gz LPNVZUGPBZDGHS-WDSKDSINSA-N -2 0 194.167 1.386 10 0 ADAERL CC[P@@](=O)([O-])[C@H](C)[C@H](C)C(=O)[O-] 307864640 572667242 /nfs/dbraw/zinc/66/72/42/572667242.db2.gz LPNVZUGPBZDGHS-NTSWFWBYSA-N -2 0 194.167 1.386 10 0 ADAERL CC(C)=C(C(=O)[O-])[C@@H](C)CC(=O)[O-] 238399127 572676110 /nfs/dbraw/zinc/67/61/10/572676110.db2.gz FIZSMRCRCUMDHQ-LURJTMIESA-N -2 0 186.207 1.518 10 0 ADAERL CCO[P@@](=O)([O-])CCCC(=O)[O-] 116323626 572683635 /nfs/dbraw/zinc/68/36/35/572683635.db2.gz IJGGJZIZVPVXIA-UHFFFAOYSA-N -2 0 196.139 1.073 10 0 ADAERL C[C@@H](CC(=O)[O-])S[C@@H](C)C(=O)[O-] 85157329 572687119 /nfs/dbraw/zinc/68/71/19/572687119.db2.gz YFAMVUPUYZHEIK-WHFBIAKZSA-N -2 0 192.236 1.056 10 0 ADAERL C[C@@H](CC(=O)[O-])S[C@H](C)C(=O)[O-] 85157332 572687277 /nfs/dbraw/zinc/68/72/77/572687277.db2.gz YFAMVUPUYZHEIK-CRCLSJGQSA-N -2 0 192.236 1.056 10 0 ADAERL C[C@H](S[C@H](C)CC(=O)[O-])C(=O)[O-] 85157330 572688258 /nfs/dbraw/zinc/68/82/58/572688258.db2.gz YFAMVUPUYZHEIK-UHNVWZDZSA-N -2 0 192.236 1.056 10 0 ADAERL C[C@H](CC(=O)[O-])S[C@H](C)C(=O)[O-] 85157334 572689400 /nfs/dbraw/zinc/68/94/00/572689400.db2.gz YFAMVUPUYZHEIK-RFZPGFLSSA-N -2 0 192.236 1.056 10 0 ADAERL Nc1ccc(/C=C\C(=O)[O-])cc1[S-] 714532563 572699558 /nfs/dbraw/zinc/69/95/58/572699558.db2.gz PAPUFPDYVOKMIZ-RQOWECAXSA-N -2 0 195.243 1.655 10 0 ADAERL C/C=C(C(=O)[O-])\C(C)=C/C(=O)[O-] 307875035 572704983 /nfs/dbraw/zinc/70/49/83/572704983.db2.gz WECZSXHVUJMTJV-XNYOYJNRSA-N -2 0 170.164 1.048 10 0 ADAERL C/C=C(C(=O)[O-])\C(C)=C\C(=O)[O-] 307875034 572706220 /nfs/dbraw/zinc/70/62/20/572706220.db2.gz WECZSXHVUJMTJV-UTTVJGTNSA-N -2 0 170.164 1.048 10 0 ADAERL CCS/C(=C\C(=O)[O-])CC(=O)[O-] 307879097 572708869 /nfs/dbraw/zinc/70/88/69/572708869.db2.gz CHYYWLCUZVEHHK-HYXAFXHYSA-N -2 0 190.220 1.183 10 0 ADAERL O=C([O-])/C=C/CCCC/C=C/C(=O)[O-] 117600630 572715818 /nfs/dbraw/zinc/71/58/18/572715818.db2.gz JSERQGNBTYSHLP-KQQUZDAGSA-N -2 0 198.218 1.828 10 0 ADAERL CC(C)/C(=C\C(=O)[O-])CC(=O)[O-] 307881390 572716179 /nfs/dbraw/zinc/71/61/79/572716179.db2.gz DYIIDVQPJJKWAP-UTCJRWHESA-N -2 0 172.180 1.128 10 0 ADAERL C/C=C(\C(=O)[O-])[C@@H](CC)C(=O)[O-] 307884866 572721108 /nfs/dbraw/zinc/72/11/08/572721108.db2.gz ISRNBOPVILTVRM-CWVDAHFDSA-N -2 0 172.180 1.128 10 0 ADAERL C/C=C(\C(=O)[O-])[C@H](CC)C(=O)[O-] 307884867 572721279 /nfs/dbraw/zinc/72/12/79/572721279.db2.gz ISRNBOPVILTVRM-LMXCLXGDSA-N -2 0 172.180 1.128 10 0 ADAERL CC(C)=C(C(=O)[O-])[C@H](C)CC(=O)[O-] 238457568 572723404 /nfs/dbraw/zinc/72/34/04/572723404.db2.gz FIZSMRCRCUMDHQ-ZCFIWIBFSA-N -2 0 186.207 1.518 10 0 ADAERL C/C(=C\C(C)(C)CC(=O)[O-])C(=O)[O-] 238465033 572730291 /nfs/dbraw/zinc/73/02/91/572730291.db2.gz PTPXDWLFUCVNFH-GQCTYLIASA-N -2 0 186.207 1.518 10 0 ADAERL C[C@H]1CC(CCC(=O)[O-])=C(C(=O)[O-])C1 238464919 572731315 /nfs/dbraw/zinc/73/13/15/572731315.db2.gz RICWRLHCYWYUHV-LURJTMIESA-N -2 0 198.218 1.662 10 0 ADAERL O=C([O-])/C=C\c1ccsc1C(=O)[O-] 308102224 572731596 /nfs/dbraw/zinc/73/15/96/572731596.db2.gz HBNUXADBMPBKSP-UPHRSURJSA-N -2 0 198.199 1.544 10 0 ADAERL C/C=C(\C[C@H](C)C(=O)[O-])C(=O)[O-] 307894222 572734079 /nfs/dbraw/zinc/73/40/79/572734079.db2.gz WIPITEQVJHIKQM-HVPJABPFSA-N -2 0 172.180 1.128 10 0 ADAERL C/C=C(\C[C@@H](C)C(=O)[O-])C(=O)[O-] 307894223 572734583 /nfs/dbraw/zinc/73/45/83/572734583.db2.gz WIPITEQVJHIKQM-TZIUJERQSA-N -2 0 172.180 1.128 10 0 ADAERL C/C(=C\C(=O)[O-])C/C=C/C(=O)[O-] 238475337 572736733 /nfs/dbraw/zinc/73/67/33/572736733.db2.gz WJIVODHOLYEUIT-WCOVXTEMSA-N -2 0 170.164 1.048 10 0 ADAERL CC(C)(C)C(/C=C\C(=O)[O-])=C\C(=O)[O-] 167397399 572740405 /nfs/dbraw/zinc/74/04/05/572740405.db2.gz HLCMVIMBGDVDHH-RZSVFLSASA-N -2 0 198.218 1.684 10 0 ADAERL C/C(C(=O)[O-])=C(\Cl)CC(=O)[O-] 307898224 572744798 /nfs/dbraw/zinc/74/47/98/572744798.db2.gz OKUSLMLZNBRBSQ-ONEGZZNKSA-N -2 0 178.571 1.059 10 0 ADAERL C[C@]1(C(=O)[O-])CC=CC=C1C(=O)[O-] 141596878 572785494 /nfs/dbraw/zinc/78/54/94/572785494.db2.gz CBERPDNPMKPZAX-VIFPVBQESA-N -2 0 182.175 1.048 10 0 ADAERL C[C@@H]1CC[C@H](CC(=O)[O-])[C@@H]1C(=O)[O-] 196552889 572785633 /nfs/dbraw/zinc/78/56/33/572785633.db2.gz CSBVBDDIVGIGMF-ATRFCDNQSA-N -2 0 186.207 1.208 10 0 ADAERL C[C@H]1CC[C@@H](CC(=O)[O-])[C@@H]1C(=O)[O-] 196552917 572785876 /nfs/dbraw/zinc/78/58/76/572785876.db2.gz CSBVBDDIVGIGMF-VMHSAVOQSA-N -2 0 186.207 1.208 10 0 ADAERL C[C@H]1CC[C@H](CC(=O)[O-])[C@@H]1C(=O)[O-] 196552897 572786021 /nfs/dbraw/zinc/78/60/21/572786021.db2.gz CSBVBDDIVGIGMF-SHYZEUOFSA-N -2 0 186.207 1.208 10 0 ADAERL C[C@@H]1CC[C@@H](CC(=O)[O-])[C@@H]1C(=O)[O-] 196552908 572786468 /nfs/dbraw/zinc/78/64/68/572786468.db2.gz CSBVBDDIVGIGMF-GKROBHDKSA-N -2 0 186.207 1.208 10 0 ADAERL CCC1C[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C1 141582333 572786559 /nfs/dbraw/zinc/78/65/59/572786559.db2.gz LIFXSHWHBQQTHR-RNFRBKRXSA-N -2 0 186.207 1.208 10 0 ADAERL C[C@@]1(C(=O)[O-])CC=CC=C1C(=O)[O-] 141597056 572787654 /nfs/dbraw/zinc/78/76/54/572787654.db2.gz CBERPDNPMKPZAX-SECBINFHSA-N -2 0 182.175 1.048 10 0 ADAERL CCCC[C@](C)(CC(=O)[O-])C(=O)[O-] 118132933 572808337 /nfs/dbraw/zinc/80/83/37/572808337.db2.gz WMCFQEMLVVLZIJ-SECBINFHSA-N -2 0 188.223 1.742 10 0 ADAERL O=C([O-])/C=C/CCC/C=C/C(=O)[O-] 198912571 572825121 /nfs/dbraw/zinc/82/51/21/572825121.db2.gz RSENXDGTSRZGGT-YDFGWWAZSA-N -2 0 184.191 1.438 10 0 ADAERL O=C([O-])/C=C\CCC/C=C/C(=O)[O-] 198912552 572828202 /nfs/dbraw/zinc/82/82/02/572828202.db2.gz RSENXDGTSRZGGT-XGXWUAJZSA-N -2 0 184.191 1.438 10 0 ADAERL CCC[C@](C)(CC(=O)[O-])C(=O)[O-] 118380842 572836031 /nfs/dbraw/zinc/83/60/31/572836031.db2.gz LTLNONUBFQGZAD-MRVPVSSYSA-N -2 0 174.196 1.352 10 0 ADAERL CCC[C@@](C)(CC(=O)[O-])C(=O)[O-] 118380841 572836329 /nfs/dbraw/zinc/83/63/29/572836329.db2.gz LTLNONUBFQGZAD-QMMMGPOBSA-N -2 0 174.196 1.352 10 0 ADAERL O=C([O-])CC1(C2(CC(=O)[O-])CC2)CC1 238610417 572862633 /nfs/dbraw/zinc/86/26/33/572862633.db2.gz DLUCEUFKGXHJOZ-UHFFFAOYSA-N -2 0 198.218 1.496 10 0 ADAERL C/C=C(\C(=O)[O-])[C@H](C)CC(=O)[O-] 75561944 572863122 /nfs/dbraw/zinc/86/31/22/572863122.db2.gz YWWMXUSXCHIVFX-NSHLVMESSA-N -2 0 172.180 1.128 10 0 ADAERL C/C=C(\C(=O)[O-])[C@@H](C)CC(=O)[O-] 75561939 572863657 /nfs/dbraw/zinc/86/36/57/572863657.db2.gz YWWMXUSXCHIVFX-LPHWOVDOSA-N -2 0 172.180 1.128 10 0 ADAERL O=C([O-])C[C@@H]1CC=C[C@@H]1CC(=O)[O-] 75576433 572869199 /nfs/dbraw/zinc/86/91/99/572869199.db2.gz YYOMXRQOGCTITO-RQJHMYQMSA-N -2 0 184.191 1.128 10 0 ADAERL O=C([O-])C[C@@H]1C=CC[C@H]1CC(=O)[O-] 75576434 572869782 /nfs/dbraw/zinc/86/97/82/572869782.db2.gz YYOMXRQOGCTITO-BQBZGAKWSA-N -2 0 184.191 1.128 10 0 ADAERL C/C=C(\C(=O)[O-])C(C(=O)[O-])=C(C)C 75576443 572870203 /nfs/dbraw/zinc/87/02/03/572870203.db2.gz LSOQPEJCYKJOBI-XQRVVYSFSA-N -2 0 184.191 1.438 10 0 ADAERL O=C([O-])C[C@H]1C=CC[C@@H]1CC(=O)[O-] 75576435 572871212 /nfs/dbraw/zinc/87/12/12/572871212.db2.gz YYOMXRQOGCTITO-RNFRBKRXSA-N -2 0 184.191 1.128 10 0 ADAERL O=C([O-])C[C@@H]1C=CC[C@@H]1CC(=O)[O-] 75576436 572870498 /nfs/dbraw/zinc/87/04/98/572870498.db2.gz YYOMXRQOGCTITO-NKWVEPMBSA-N -2 0 184.191 1.128 10 0 ADAERL O=C([O-])CCC1=C(C(=O)[O-])CCC1 75576446 572870554 /nfs/dbraw/zinc/87/05/54/572870554.db2.gz HLGWVURNSNRSBA-UHFFFAOYSA-N -2 0 184.191 1.416 10 0 ADAERL C[C@@H](C(=O)[O-])c1ccc(N)c([S-])c1 75599999 572880202 /nfs/dbraw/zinc/88/02/02/572880202.db2.gz AHMBUHZBUCSKTI-RXMQYKEDSA-N -2 0 197.259 1.746 10 0 ADAERL C[C@H](C(=O)[O-])c1ccc(N)c([S-])c1 75599997 572880586 /nfs/dbraw/zinc/88/05/86/572880586.db2.gz AHMBUHZBUCSKTI-YFKPBYRVSA-N -2 0 197.259 1.746 10 0 ADAERL CC1CCC(=C(C(=O)[O-])C(=O)[O-])CC1 75600336 572885226 /nfs/dbraw/zinc/88/52/26/572885226.db2.gz NNLHFKHMONMGBK-UHFFFAOYSA-N -2 0 198.218 1.662 10 0 ADAERL C/C=C(/CC(=O)[O-])C(C)(C)C(=O)[O-] 237984016 572910807 /nfs/dbraw/zinc/91/08/07/572910807.db2.gz CIESMEXHPLPEBT-XQRVVYSFSA-N -2 0 186.207 1.518 10 0 ADAERL C/C=C(/C)[C@H](CC(=O)[O-])C(=O)[O-] 237981476 572913098 /nfs/dbraw/zinc/91/30/98/572913098.db2.gz HMJKLNMDTNHYAC-LMXCLXGDSA-N -2 0 172.180 1.128 10 0 ADAERL C/C=C(/C[C@H](C)C(=O)[O-])C(=O)[O-] 237986350 572916312 /nfs/dbraw/zinc/91/63/12/572916312.db2.gz WIPITEQVJHIKQM-LPHWOVDOSA-N -2 0 172.180 1.128 10 0 ADAERL C/C=C(/C[C@@H](C)C(=O)[O-])C(=O)[O-] 237986147 572916718 /nfs/dbraw/zinc/91/67/18/572916718.db2.gz WIPITEQVJHIKQM-NSHLVMESSA-N -2 0 172.180 1.128 10 0 ADAERL CC(C)C[C@@H](/C=C\C(=O)[O-])C(=O)[O-] 199353763 572919638 /nfs/dbraw/zinc/91/96/38/572919638.db2.gz ILIFOOKLCBOZGO-KFOINNEUSA-N -2 0 186.207 1.374 10 0 ADAERL CC1(C)C[C@@H](C(=O)[O-])C[C@H]1C(=O)[O-] 141101482 572925190 /nfs/dbraw/zinc/92/51/90/572925190.db2.gz RJHVOZJTTQJEDR-WDSKDSINSA-N -2 0 186.207 1.208 10 0 ADAERL CC1(C)C[C@@H](C(=O)[O-])C[C@@H]1C(=O)[O-] 141101097 572925281 /nfs/dbraw/zinc/92/52/81/572925281.db2.gz RJHVOZJTTQJEDR-NTSWFWBYSA-N -2 0 186.207 1.208 10 0 ADAERL CC(C)CCC(C)(C(=O)[O-])C(=O)[O-] 238137146 572940139 /nfs/dbraw/zinc/94/01/39/572940139.db2.gz KOHFIJRRRUCTFL-UHFFFAOYSA-N -2 0 188.223 1.598 10 0 ADAERL CC(CC(=O)[O-])(CC(=O)[O-])C1CC1 308197540 572939661 /nfs/dbraw/zinc/93/96/61/572939661.db2.gz SDZFMQHQUTXCCE-UHFFFAOYSA-N -2 0 186.207 1.352 10 0 ADAERL CC(C)=CC/C=C(/CC(=O)[O-])C(=O)[O-] 238139047 572940163 /nfs/dbraw/zinc/94/01/63/572940163.db2.gz CLZPNKZQLHQNQT-YVMONPNESA-N -2 0 198.218 1.828 10 0 ADAERL CC(C)=CC[C@@H](CC(=O)[O-])C(=O)[O-] 238153886 572955771 /nfs/dbraw/zinc/95/57/71/572955771.db2.gz AIKUMDLFGJWRBR-ZETCQYMHSA-N -2 0 186.207 1.518 10 0 ADAERL CC(C)C[C@@H](C(=O)[O-])n1cc([O-])cn1 238165002 572959869 /nfs/dbraw/zinc/95/98/69/572959869.db2.gz FNPORCRHEOCQOH-QMMMGPOBSA-N -2 0 198.222 1.261 10 0 ADAERL C/C(=C/C=C/C[C@H](C)C(=O)[O-])C(=O)[O-] 204923317 572967223 /nfs/dbraw/zinc/96/72/23/572967223.db2.gz ZBXYMKUZCWCGPC-COPIUVCHSA-N -2 0 198.218 1.684 10 0 ADAERL C/C(=C/C=C\C[C@H](C)C(=O)[O-])C(=O)[O-] 204923297 572967583 /nfs/dbraw/zinc/96/75/83/572967583.db2.gz ZBXYMKUZCWCGPC-BNFDERNMSA-N -2 0 198.218 1.684 10 0 ADAERL CC(C)P(CC(=O)[O-])CC(=O)[O-] 238178630 572969709 /nfs/dbraw/zinc/96/97/09/572969709.db2.gz KZLDNSZSHGZYGR-UHFFFAOYSA-N -2 0 192.151 1.046 10 0 ADAERL O=C([O-])C1=CCCCC[C@@H]1C(=O)[O-] 59411486 572970723 /nfs/dbraw/zinc/97/07/23/572970723.db2.gz XYVQXRVBWRHGPV-ZETCQYMHSA-N -2 0 184.191 1.272 10 0 ADAERL CCC/C(C)=C(/CC(=O)[O-])C(=O)[O-] 238187718 572976491 /nfs/dbraw/zinc/97/64/91/572976491.db2.gz HFKXXMQKVXXARO-SREVYHEPSA-N -2 0 186.207 1.662 10 0 ADAERL CCCC/C=C(\CC(=O)[O-])C(=O)[O-] 113307826 572999355 /nfs/dbraw/zinc/99/93/55/572999355.db2.gz KUDZDPMCQYHSSJ-FNORWQNLSA-N -2 0 186.207 1.662 10 0 ADAERL CC1=CC[C@H](C(=O)[O-])C[C@H]1C(=O)[O-] 238242225 572999733 /nfs/dbraw/zinc/99/97/33/572999733.db2.gz JFUSCVHOQGSKFS-NKWVEPMBSA-N -2 0 184.191 1.128 10 0 ADAERL CC1=CC[C@](CC(=O)[O-])(C(=O)[O-])CC1 238244944 573001590 /nfs/dbraw/zinc/00/15/90/573001590.db2.gz LNAVQZJWIMDNMA-JTQLQIEISA-N -2 0 198.218 1.662 10 0 ADAERL CC1=C[C@@](CC(=O)[O-])(C(=O)[O-])CC1 238252080 573009264 /nfs/dbraw/zinc/00/92/64/573009264.db2.gz OBSUQKCUNLZYEO-VIFPVBQESA-N -2 0 184.191 1.272 10 0 ADAERL O=C([O-])c1scc2c(=O)nc[nH]c12 107186321 573015892 /nfs/dbraw/zinc/01/58/92/573015892.db2.gz VGSMWYZVEQRGME-UHFFFAOYSA-N -2 0 196.187 1.095 10 0 ADAERL CC[P@@](=O)([O-])[C@@H](C)[C@@H](C)C(=O)[O-] 113614405 573016704 /nfs/dbraw/zinc/01/67/04/573016704.db2.gz LPNVZUGPBZDGHS-RITPCOANSA-N -2 0 194.167 1.386 10 0 ADAERL CC[P@@](=O)([O-])[C@@H](C)CC(=O)[O-] 113614988 573017698 /nfs/dbraw/zinc/01/76/98/573017698.db2.gz WDNFFLNBJVRGTA-YFKPBYRVSA-N -2 0 180.140 1.140 10 0 ADAERL CC[P@@](=O)([O-])[C@H](C)CC(=O)[O-] 113614991 573019767 /nfs/dbraw/zinc/01/97/67/573019767.db2.gz WDNFFLNBJVRGTA-RXMQYKEDSA-N -2 0 180.140 1.140 10 0 ADAERL CC1=C[C@](CC(=O)[O-])(C(=O)[O-])CC1 238256706 573031447 /nfs/dbraw/zinc/03/14/47/573031447.db2.gz OBSUQKCUNLZYEO-SECBINFHSA-N -2 0 184.191 1.272 10 0 ADAERL C[C@@H]1CC[C@@H](C(=O)[O-])C[C@@H]1C(=O)[O-] 114191115 573067007 /nfs/dbraw/zinc/06/70/07/573067007.db2.gz XFHBNDKRGKZDLC-QYNIQEEDSA-N -2 0 186.207 1.208 10 0 ADAERL C[C@@H]1CC[C@H](C(=O)[O-])C[C@@H]1C(=O)[O-] 114191110 573069884 /nfs/dbraw/zinc/06/98/84/573069884.db2.gz XFHBNDKRGKZDLC-VQVTYTSYSA-N -2 0 186.207 1.208 10 0 ADAERL C=Cc1cccc(C(=O)[O-])c1C(=O)[O-] 114365055 573072502 /nfs/dbraw/zinc/07/25/02/573072502.db2.gz KBIWOJBFYNSQKW-UHFFFAOYSA-N -2 0 192.170 1.726 10 0 ADAERL Cc1cc([S-])ccc1C(=O)[O-] 88124953 573075518 /nfs/dbraw/zinc/07/55/18/573075518.db2.gz SABAXBAPNMTVLL-UHFFFAOYSA-N -2 0 168.217 1.982 10 0 ADAERL CCCc1c(C(=O)[O-])o[n-]c1=O 258479211 573104777 /nfs/dbraw/zinc/10/47/77/573104777.db2.gz IYKNVPKOBUYCBM-UHFFFAOYSA-N -2 0 171.152 1.031 10 0 ADAERL CC[C@@H]1C=C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1 141980228 573107601 /nfs/dbraw/zinc/10/76/01/573107601.db2.gz PZIGGBBMBDRHPX-PRJMDXOYSA-N -2 0 198.218 1.374 10 0 ADAERL Cc1cc(OCC(=O)[O-])ccc1[S-] 142006969 573108925 /nfs/dbraw/zinc/10/89/25/573108925.db2.gz DZLCEAODTYSQFG-UHFFFAOYSA-N -2 0 198.243 1.747 10 0 ADAERL O=C([O-])c1cc([O-])c2nocc2c1 257942105 573110500 /nfs/dbraw/zinc/11/05/00/573110500.db2.gz VEHDKSYVNANPPP-UHFFFAOYSA-N -2 0 179.131 1.232 10 0 ADAERL CCc1c(C)[nH]c(C(=O)[O-])c1C(=O)[O-] 238286846 573111414 /nfs/dbraw/zinc/11/14/14/573111414.db2.gz WLDGJHFWTIGRAS-UHFFFAOYSA-N -2 0 197.190 1.282 10 0 ADAERL Cc1c(F)cc(C(=O)[O-])cc1C(=O)[O-] 257953963 573114404 /nfs/dbraw/zinc/11/44/04/573114404.db2.gz BGAGXFAITORRJS-UHFFFAOYSA-N -2 0 198.149 1.531 10 0 ADAERL CCC/C=C/C(C(=O)[O-])=C(\C)C(=O)[O-] 308270141 573125053 /nfs/dbraw/zinc/12/50/53/573125053.db2.gz UOMNPLHTLFQYBD-MDAAKZFYSA-N -2 0 198.218 1.828 10 0 ADAERL CC(=C/C(=O)[O-])/C=C/C(C)=C\C(=O)[O-] 308272367 573126159 /nfs/dbraw/zinc/12/61/59/573126159.db2.gz DWSPNHMILKVCTC-DVLZSMJMSA-N -2 0 196.202 1.604 10 0 ADAERL C=C(C(=O)[O-])/C(C)=C/C(=C/C)C(=O)[O-] 308272694 573127332 /nfs/dbraw/zinc/12/73/32/573127332.db2.gz FFRIWBCGYCSIKJ-CJNXLEEOSA-N -2 0 196.202 1.604 10 0 ADAERL O=C([O-])/C=C\C=C\C=C/CCC(=O)[O-] 308278341 573132756 /nfs/dbraw/zinc/13/27/56/573132756.db2.gz SYTHJWFXVIXPRT-LYNGNEBBSA-N -2 0 196.202 1.604 10 0 ADAERL Cc1c(F)ccc([O-])c1C(=O)C(=O)[O-] 257951754 573133432 /nfs/dbraw/zinc/13/34/32/573133432.db2.gz BASTXHQJNKJFRO-UHFFFAOYSA-N -2 0 198.149 1.107 10 0 ADAERL C/C(=C\C=C(/C)C(=O)[O-])CCC(=O)[O-] 308278374 573134734 /nfs/dbraw/zinc/13/47/34/573134734.db2.gz UKLQZPMMHGMJOQ-IUMFQGNOSA-N -2 0 198.218 1.828 10 0 ADAERL O=C([O-])c1ccc([O-])c2oncc12 257953422 573139698 /nfs/dbraw/zinc/13/96/98/573139698.db2.gz WKZUWOUJTVFHOS-UHFFFAOYSA-N -2 0 179.131 1.232 10 0 ADAERL C/C(=C\C=C\[C@H](C)C(=O)[O-])CC(=O)[O-] 308280955 573139736 /nfs/dbraw/zinc/13/97/36/573139736.db2.gz YQTKUHOEAAGCBY-XIOZKXGASA-N -2 0 198.218 1.684 10 0 ADAERL CCCCCC(=C=CC(=O)[O-])C(=O)[O-] 308281435 573143642 /nfs/dbraw/zinc/14/36/42/573143642.db2.gz ZDAFJPHDVNGAIT-UHFFFAOYSA-N -2 0 198.218 1.817 10 0 ADAERL Cc1cnc(C)c(C(=O)[O-])c1C(=O)[O-] 114957785 573149284 /nfs/dbraw/zinc/14/92/84/573149284.db2.gz JUIZESAZTAJAJM-UHFFFAOYSA-N -2 0 195.174 1.095 10 0 ADAERL Cc1[n-]n(C(C)C)c(=O)c1C(=O)[O-] 257957309 573155566 /nfs/dbraw/zinc/15/55/66/573155566.db2.gz SIUSLKFYEZRQJD-UHFFFAOYSA-N -2 0 184.195 1.176 10 0 ADAERL CC1(C(=O)[O-])C=CC(C)(C(=O)[O-])C=C1 115180829 573168918 /nfs/dbraw/zinc/16/89/18/573168918.db2.gz RTENAKJJHRFTGN-UHFFFAOYSA-N -2 0 196.202 1.294 10 0 ADAERL [NH3+][C@@H](C(=O)[O-])c1cccc([S-])c1 104677009 573173357 /nfs/dbraw/zinc/17/33/57/573173357.db2.gz GFGIBJARODJESE-SSDOTTSWSA-N -2 0 183.232 1.060 10 0 ADAERL Cc1ccc(F)c([O-])c1C(=O)C(=O)[O-] 257960349 573176603 /nfs/dbraw/zinc/17/66/03/573176603.db2.gz BSMNNEKCJHQLRM-UHFFFAOYSA-N -2 0 198.149 1.107 10 0 ADAERL O=C([O-])CCCCSCC(=O)[O-] 238627052 573189977 /nfs/dbraw/zinc/18/99/77/573189977.db2.gz XXIKGMVOYYBDBJ-UHFFFAOYSA-N -2 0 192.236 1.059 10 0 ADAERL CC[C@@]1(C(=O)[O-])C=C(C(=O)[O-])CCC1 238301902 573190105 /nfs/dbraw/zinc/19/01/05/573190105.db2.gz MZAYOOCUHYCGAA-JTQLQIEISA-N -2 0 198.218 1.662 10 0 ADAERL CC[C@@]1(C(=O)[O-])CC=C(C(=O)[O-])CC1 238301873 573190816 /nfs/dbraw/zinc/19/08/16/573190816.db2.gz YSZDTLRHOALBRS-SNVBAGLBSA-N -2 0 198.218 1.662 10 0 ADAERL CC[C@]1(C(=O)[O-])CC[C@@H](C(=O)[O-])C1 238302230 573192366 /nfs/dbraw/zinc/19/23/66/573192366.db2.gz CDMHBSUYVSJMER-MUWHJKNJSA-N -2 0 186.207 1.352 10 0 ADAERL CC[C@H]1C=CCC(C(=O)[O-])(C(=O)[O-])C1 238302328 573193963 /nfs/dbraw/zinc/19/39/63/573193963.db2.gz FHHWWXLYVGUXEG-ZETCQYMHSA-N -2 0 198.218 1.518 10 0 ADAERL Cc1cc(C(=O)[O-])ccc1CC(=O)[O-] 142112790 573193765 /nfs/dbraw/zinc/19/37/65/573193765.db2.gz PVBZKIDLBRZRBA-UHFFFAOYSA-N -2 0 194.186 1.320 10 0 ADAERL CCc1c([O-])c(C=O)cc(C=O)c1[O-] 238302441 573195243 /nfs/dbraw/zinc/19/52/43/573195243.db2.gz KJSPHPAZLMPMEU-UHFFFAOYSA-N -2 0 194.186 1.285 10 0 ADAERL CC[C@@H](/C=C(\C)C(=O)[O-])C(=O)[O-] 222879233 573197085 /nfs/dbraw/zinc/19/70/85/573197085.db2.gz YRTSNKKBZPEXFA-OVCGOVNKSA-N -2 0 172.180 1.128 10 0 ADAERL O=C([O-])c1cc([O-])c2oncc2c1 257969376 573204016 /nfs/dbraw/zinc/20/40/16/573204016.db2.gz YLEPQZYJKQMTEB-UHFFFAOYSA-N -2 0 179.131 1.232 10 0 ADAERL CC[C@]1(C(=O)[O-])CC=C(C(=O)[O-])CC1 238306874 573210518 /nfs/dbraw/zinc/21/05/18/573210518.db2.gz YSZDTLRHOALBRS-JTQLQIEISA-N -2 0 198.218 1.662 10 0 ADAERL CC[C@@]1(C(=O)[O-])CC[C@@H](C(=O)[O-])C1 238307219 573214762 /nfs/dbraw/zinc/21/47/62/573214762.db2.gz CDMHBSUYVSJMER-HZGVNTEJSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])CCCC([O-])=S 104726010 573216468 /nfs/dbraw/zinc/21/64/68/573216468.db2.gz QIMWXHQLMOKTMT-UHFFFAOYSA-N -2 0 148.183 1.127 10 0 ADAERL CC[P@@](=O)([O-])C(C)(C)C(=O)[O-] 238323644 573231933 /nfs/dbraw/zinc/23/19/33/573231933.db2.gz IPGPRCDLLYQGDG-UHFFFAOYSA-N -2 0 180.140 1.140 10 0 ADAERL CC[C@@H]1C=C[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1 238323434 573232022 /nfs/dbraw/zinc/23/20/22/573232022.db2.gz PZIGGBBMBDRHPX-CSMHCCOUSA-N -2 0 198.218 1.374 10 0 ADAERL CC[C@@H](C)C[C@@H](CC(=O)[O-])C(=O)[O-] 78770826 573233836 /nfs/dbraw/zinc/23/38/36/573233836.db2.gz CSDUHKBQMQQYNC-RQJHMYQMSA-N -2 0 188.223 1.598 10 0 ADAERL CC/C=C(\C)[C@H](CC(=O)[O-])C(=O)[O-] 214236025 573252716 /nfs/dbraw/zinc/25/27/16/573252716.db2.gz IMDSUYXWKPLKEX-KNIZRNDPSA-N -2 0 186.207 1.518 10 0 ADAERL O=C([O-])c1cccc([S-])c1C(=O)[O-] 116157940 573252899 /nfs/dbraw/zinc/25/28/99/573252899.db2.gz PMIOLXGZINEJLR-UHFFFAOYSA-N -3 0 198.199 1.372 10 0 ADAERL Cc1cccc(C2C([O-])=NN=C2[O-])c1 258611378 573254017 /nfs/dbraw/zinc/25/40/17/573254017.db2.gz AXKFNDNNQUMCRQ-UHFFFAOYSA-N -2 0 190.202 1.796 10 0 ADAERL CC(C)=CCC/C(=C/C(=O)[O-])C(=O)[O-] 308335914 573266774 /nfs/dbraw/zinc/26/67/74/573266774.db2.gz CGNCMRQEPWTDTK-VURMDHGXSA-N -2 0 198.218 1.828 10 0 ADAERL O=C([O-])c1[n-][nH]c(=O)c1-c1ccco1 106871849 573316104 /nfs/dbraw/zinc/31/61/04/573316104.db2.gz OZBMDBNBVCZYSC-UHFFFAOYSA-N -2 0 194.146 1.074 10 0 ADAERL O=C([O-])c1[n-][nH]c(=O)c1C1CCCC1 106872877 573317769 /nfs/dbraw/zinc/31/77/69/573317769.db2.gz NWQBLRPNSPKTKZ-UHFFFAOYSA-N -2 0 196.206 1.471 10 0 ADAERL CC(C)Cc1c(C(=O)[O-])[n-]n(C)c1=O 106875231 573322387 /nfs/dbraw/zinc/32/23/87/573322387.db2.gz CRDWLUKKRHKEAV-UHFFFAOYSA-N -2 0 198.222 1.022 10 0 ADAERL Cc1ccc(C(=O)C(=O)[O-])c([O-])c1F 258008553 573368004 /nfs/dbraw/zinc/36/80/04/573368004.db2.gz HDFWBPOVHVTXAR-UHFFFAOYSA-N -2 0 198.149 1.107 10 0 ADAERL CCC(CC)n1[n-]cc(C(=O)[O-])c1=O 133077809 573372853 /nfs/dbraw/zinc/37/28/53/573372853.db2.gz UAZQNTHGOOIBQJ-UHFFFAOYSA-N -2 0 198.222 1.648 10 0 ADAERL COc1cc(C)c([S-])c(C(=O)[O-])c1 238371303 573373061 /nfs/dbraw/zinc/37/30/61/573373061.db2.gz XKSNWOTYXXLXEV-UHFFFAOYSA-N -2 0 198.243 1.991 10 0 ADAERL CCC[C@H](C)[C@@H](CC(=O)[O-])C(=O)[O-] 78408602 573375528 /nfs/dbraw/zinc/37/55/28/573375528.db2.gz VFDUXZFBFZGQTN-NKWVEPMBSA-N -2 0 188.223 1.598 10 0 ADAERL CCc1c(C(=O)[O-])cncc1C(=O)[O-] 107137967 573376026 /nfs/dbraw/zinc/37/60/26/573376026.db2.gz LVFSSGJBJDZRAK-UHFFFAOYSA-N -2 0 195.174 1.040 10 0 ADAERL CCC[C@@H](C)[C@@H](CC(=O)[O-])C(=O)[O-] 78408601 573376279 /nfs/dbraw/zinc/37/62/79/573376279.db2.gz VFDUXZFBFZGQTN-RNFRBKRXSA-N -2 0 188.223 1.598 10 0 ADAERL CCC[C@@H](C)[C@H](CC(=O)[O-])C(=O)[O-] 78408603 573376360 /nfs/dbraw/zinc/37/63/60/573376360.db2.gz VFDUXZFBFZGQTN-RQJHMYQMSA-N -2 0 188.223 1.598 10 0 ADAERL CCC[C@H](C)[C@H](CC(=O)[O-])C(=O)[O-] 78408604 573377104 /nfs/dbraw/zinc/37/71/04/573377104.db2.gz VFDUXZFBFZGQTN-BQBZGAKWSA-N -2 0 188.223 1.598 10 0 ADAERL Cc1oc(/C=C\C(=O)[O-])cc1C(=O)[O-] 308380361 573402343 /nfs/dbraw/zinc/40/23/43/573402343.db2.gz PXLKJCBGIMUVGA-IHWYPQMZSA-N -2 0 196.158 1.384 10 0 ADAERL Nc1ccc([S-])c([S-])c1N 118625625 573415501 /nfs/dbraw/zinc/41/55/01/573415501.db2.gz CGDVAZXMKMTFGC-UHFFFAOYSA-N -2 0 172.278 1.428 10 0 ADAERL C[C@@H]1C(C(=O)[O-])=CC[C@@]1(C)C(=O)[O-] 238394665 573432149 /nfs/dbraw/zinc/43/21/49/573432149.db2.gz JXDMNPCFCHPPKV-MLUIRONXSA-N -2 0 184.191 1.128 10 0 ADAERL C[C@@H]1C(C(=O)[O-])=CC[C@]1(C)C(=O)[O-] 238394680 573432847 /nfs/dbraw/zinc/43/28/47/573432847.db2.gz JXDMNPCFCHPPKV-ANLVUFKYSA-N -2 0 184.191 1.128 10 0 ADAERL COc1cc(CC(=O)[O-])ccc1[S-] 238395944 573439616 /nfs/dbraw/zinc/43/96/16/573439616.db2.gz MWMZJZMDHHKPQJ-UHFFFAOYSA-N -2 0 198.243 1.611 10 0 ADAERL Cc1cc(C(=O)[O-])nc(C)c1C(=O)[O-] 144224496 573444662 /nfs/dbraw/zinc/44/46/62/573444662.db2.gz MOFVDOIMRCUHGL-UHFFFAOYSA-N -2 0 195.174 1.095 10 0 ADAERL O=C([O-])c1o[n-]c(=O)c1C1CCC1 257816275 573449719 /nfs/dbraw/zinc/44/97/19/573449719.db2.gz DEULPMDDVFHSMD-UHFFFAOYSA-N -2 0 183.163 1.346 10 0 ADAERL C[C@@H]1CCC[C@@]1(CC(=O)[O-])C(=O)[O-] 238415677 573484606 /nfs/dbraw/zinc/48/46/06/573484606.db2.gz USNNTQHKOCSPPA-MUWHJKNJSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@H]1CC(C(=O)[O-])=C[C@H](C(=O)[O-])C1 238416833 573488312 /nfs/dbraw/zinc/48/83/12/573488312.db2.gz JZFDLWHSPVQXIY-PHDIDXHHSA-N -2 0 184.191 1.128 10 0 ADAERL C[C@@H]1CCC[C@H]1C(C(=O)[O-])C(=O)[O-] 238420636 573496214 /nfs/dbraw/zinc/49/62/14/573496214.db2.gz HEIDHVWJHXAGCY-PHDIDXHHSA-N -2 0 186.207 1.208 10 0 ADAERL CC1=C(C(=O)[O-])C[C@@H](C)[C@@H]1C(=O)[O-] 238418244 573498838 /nfs/dbraw/zinc/49/88/38/573498838.db2.gz USVVRQXESZJDMM-FBCQKBJTSA-N -2 0 184.191 1.128 10 0 ADAERL [O-]C1=NN=C([O-])C1c1cccc(F)c1 258715958 573505669 /nfs/dbraw/zinc/50/56/69/573505669.db2.gz IANVILXEQLPGCB-UHFFFAOYSA-N -2 0 194.165 1.627 10 0 ADAERL C[C@@H](C(=O)[O-])C1=C(C(=O)[O-])CCCC1 238420028 573505859 /nfs/dbraw/zinc/50/58/59/573505859.db2.gz BVUCTWSRNNPAIC-ZCFIWIBFSA-N -2 0 198.218 1.662 10 0 ADAERL C[C@@H](C(=O)[O-])C1=C[C@H](C(=O)[O-])CC1 238420317 573511007 /nfs/dbraw/zinc/51/10/07/573511007.db2.gz RJJYZIWTXWJTCG-IYSWYEEDSA-N -2 0 184.191 1.128 10 0 ADAERL C[C@@H](C(=O)[O-])C1=C[C@@H](C(=O)[O-])CC1 238420294 573510385 /nfs/dbraw/zinc/51/03/85/573510385.db2.gz RJJYZIWTXWJTCG-VDTYLAMSSA-N -2 0 184.191 1.128 10 0 ADAERL C[C@H](C(=O)[O-])C1=C[C@@H](C(=O)[O-])CC1 238422204 573511914 /nfs/dbraw/zinc/51/19/14/573511914.db2.gz RJJYZIWTXWJTCG-FSPLSTOPSA-N -2 0 184.191 1.128 10 0 ADAERL C[C@@H]1CCC[C@]1(CC(=O)[O-])C(=O)[O-] 238424622 573518201 /nfs/dbraw/zinc/51/82/01/573518201.db2.gz USNNTQHKOCSPPA-HZGVNTEJSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@@H]1C[C@@H](CC(=O)[O-])C=C[C@@H]1C(=O)[O-] 238423608 573517372 /nfs/dbraw/zinc/51/73/72/573517372.db2.gz LBKPBSZHLGYPOT-CSMHCCOUSA-N -2 0 198.218 1.374 10 0 ADAERL Cc1oc([C@H](C)C(=O)[O-])cc1C(=O)[O-] 238426316 573528218 /nfs/dbraw/zinc/52/82/18/573528218.db2.gz CLQQQZGSAQLNFR-BYPYZUCNSA-N -2 0 198.174 1.474 10 0 ADAERL C[C@@H]1C=CC[C@@H](C)C1(C(=O)[O-])C(=O)[O-] 238430347 573529765 /nfs/dbraw/zinc/52/97/65/573529765.db2.gz ZLIRXGDEVPRNKF-RNFRBKRXSA-N -2 0 198.218 1.374 10 0 ADAERL C[C@@H]1CC=C[C@@H](C(C(=O)[O-])C(=O)[O-])C1 238430256 573530920 /nfs/dbraw/zinc/53/09/20/573530920.db2.gz FXNJCZWQSYBENV-RNFRBKRXSA-N -2 0 198.218 1.374 10 0 ADAERL C[C@@H]1CC=C[C@H](C(C(=O)[O-])C(=O)[O-])C1 238430852 573535903 /nfs/dbraw/zinc/53/59/03/573535903.db2.gz FXNJCZWQSYBENV-RQJHMYQMSA-N -2 0 198.218 1.374 10 0 ADAERL O=C([O-])c1cc2ccc(=O)cc-2[n-]n1 107350733 573538868 /nfs/dbraw/zinc/53/88/68/573538868.db2.gz NMIAYQDVPQPUSC-UHFFFAOYSA-N -2 0 190.158 1.034 10 0 ADAERL O=C([O-])Cc1ccc(F)c(F)c1O 107348718 573539660 /nfs/dbraw/zinc/53/96/60/573539660.db2.gz MKZAFENOXJVLSC-UHFFFAOYSA-N -2 0 188.129 1.298 10 0 ADAERL C[C@H](C(=O)[O-])[C@H]1CC[C@@H](C(=O)[O-])C1 238436693 573545355 /nfs/dbraw/zinc/54/53/55/573545355.db2.gz VWNXNFXXVKDGRL-LYFYHCNISA-N -2 0 186.207 1.208 10 0 ADAERL C[C@H](C(=O)[O-])[C@H]1[C@@H](C(=O)[O-])C1(C)C 238437412 573552289 /nfs/dbraw/zinc/55/22/89/573552289.db2.gz YOHXIEVVOOHUSM-ZLUOBGJFSA-N -2 0 186.207 1.064 10 0 ADAERL C[C@@H]1CCC(CC(=O)[O-])=C1C(=O)[O-] 238438006 573550617 /nfs/dbraw/zinc/55/06/17/573550617.db2.gz ZDLBUSLTBHNLBX-RXMQYKEDSA-N -2 0 184.191 1.272 10 0 ADAERL C[C@H]1C(C(=O)[O-])=CC[C@]1(C)C(=O)[O-] 238438393 573555574 /nfs/dbraw/zinc/55/55/74/573555574.db2.gz JXDMNPCFCHPPKV-CDUCUWFYSA-N -2 0 184.191 1.128 10 0 ADAERL C[C@@H]1CCC2(C1)[C@@H](C(=O)[O-])[C@@H]2C(=O)[O-] 238439843 573559386 /nfs/dbraw/zinc/55/93/86/573559386.db2.gz VMAGVBBHAJDQEE-FSDSQADBSA-N -2 0 198.218 1.208 10 0 ADAERL O=C([O-])[C@H]1CC(F)=CC[C@H]1C(=O)[O-] 145135731 573562097 /nfs/dbraw/zinc/56/20/97/573562097.db2.gz WHKSDSRZFBQQPM-RITPCOANSA-N -2 0 188.154 1.035 10 0 ADAERL CC1=CC[C@H](C(=O)[O-])[C@H](C(=O)[O-])[C@@H]1C 238440264 573562740 /nfs/dbraw/zinc/56/27/40/573562740.db2.gz XAJUKAUZRULOOV-GJMOJQLCSA-N -2 0 198.218 1.374 10 0 ADAERL C=C(C)[C@H](CCC(=O)[O-])CC(=O)[O-] 90694388 573581140 /nfs/dbraw/zinc/58/11/40/573581140.db2.gz JUCWCJYNDRRZKR-SSDOTTSWSA-N -2 0 186.207 1.518 10 0 ADAERL Cc1oc2c(=O)cc[n-]c2c1C(=O)[O-] 75467325 573581724 /nfs/dbraw/zinc/58/17/24/573581724.db2.gz DYOSBIJMGQNWFO-UHFFFAOYSA-N -2 0 193.158 1.128 10 0 ADAERL C[C@H]1C=CCCC1(C(=O)[O-])C(=O)[O-] 238443528 573588500 /nfs/dbraw/zinc/58/85/00/573588500.db2.gz PDBWDHZYUSJADW-LURJTMIESA-N -2 0 184.191 1.128 10 0 ADAERL C[C@H]1CCC[C@@]1(CC(=O)[O-])C(=O)[O-] 238455071 573596356 /nfs/dbraw/zinc/59/63/56/573596356.db2.gz USNNTQHKOCSPPA-RCOVLWMOSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@@]1(C(=O)[O-])[C@H]2C[C@H](C(=O)[O-])CC[C@H]21 238447973 573608091 /nfs/dbraw/zinc/60/80/91/573608091.db2.gz BJPLLVVMZQZECT-JQCUSGDOSA-N -2 0 198.218 1.208 10 0 ADAERL C[C@@H]1C[C@H](CC(=O)[O-])C=C[C@@H]1C(=O)[O-] 238451328 573618515 /nfs/dbraw/zinc/61/85/15/573618515.db2.gz LBKPBSZHLGYPOT-PRJMDXOYSA-N -2 0 198.218 1.374 10 0 ADAERL C[C@H]1CCC[C@@H]1C(C(=O)[O-])C(=O)[O-] 238451598 573623554 /nfs/dbraw/zinc/62/35/54/573623554.db2.gz HEIDHVWJHXAGCY-WDSKDSINSA-N -2 0 186.207 1.208 10 0 ADAERL CC[C@@H]1CCCC1(C(=O)[O-])C(=O)[O-] 75577110 573627766 /nfs/dbraw/zinc/62/77/66/573627766.db2.gz KERIWOROQJTGDP-ZCFIWIBFSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@@]1(C(=O)[O-])CCC[C@@H]1CC(=O)[O-] 75577082 573627876 /nfs/dbraw/zinc/62/78/76/573627876.db2.gz QNVRSHMVJQTIQB-HZGVNTEJSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@]1(C(=O)[O-])CC[C@@](C)(C(=O)[O-])C1 75577121 573627967 /nfs/dbraw/zinc/62/79/67/573627967.db2.gz FOJXFBYPGKKIJQ-DTORHVGOSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@@]1(C(=O)[O-])CCC[C@H]1CC(=O)[O-] 75577084 573628003 /nfs/dbraw/zinc/62/80/03/573628003.db2.gz QNVRSHMVJQTIQB-IMTBSYHQSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@]1(C(=O)[O-])CC[C@](C)(C(=O)[O-])C1 75577123 573629616 /nfs/dbraw/zinc/62/96/16/573629616.db2.gz FOJXFBYPGKKIJQ-IUCAKERBSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@]1(C(=O)[O-])CC=C(C(=O)[O-])CC1 75576462 573631074 /nfs/dbraw/zinc/63/10/74/573631074.db2.gz DDKSIQZJSMFSEO-VIFPVBQESA-N -2 0 184.191 1.272 10 0 ADAERL CC1=C(C(=O)[O-])C[C@H](C)[C@@H]1C(=O)[O-] 238459821 573633534 /nfs/dbraw/zinc/63/35/34/573633534.db2.gz USVVRQXESZJDMM-FFWSUHOLSA-N -2 0 184.191 1.128 10 0 ADAERL CC1=C(C(=O)[O-])C[C@H](C)[C@H]1C(=O)[O-] 238459803 573633856 /nfs/dbraw/zinc/63/38/56/573633856.db2.gz USVVRQXESZJDMM-MHTLYPKNSA-N -2 0 184.191 1.128 10 0 ADAERL CCc1ccc(C(=O)[O-])c(C(=O)[O-])n1 75597474 573641610 /nfs/dbraw/zinc/64/16/10/573641610.db2.gz DITQWUKXNAOGMR-UHFFFAOYSA-N -2 0 195.174 1.040 10 0 ADAERL C[C@@]1(C(=O)[O-])CCCC/C1=C\C(=O)[O-] 75600354 573642483 /nfs/dbraw/zinc/64/24/83/573642483.db2.gz URLMVWBGPHDIBO-VQCYPWCPSA-N -2 0 198.218 1.662 10 0 ADAERL Cc1[n-]n(C(C)(C)C)c(=O)c1C(=O)[O-] 257838138 573644695 /nfs/dbraw/zinc/64/46/95/573644695.db2.gz BBYYNRWUBHGPJT-UHFFFAOYSA-N -2 0 198.222 1.350 10 0 ADAERL C[C@]1(C(=O)[O-])CCCC/C1=C\C(=O)[O-] 75600352 573645791 /nfs/dbraw/zinc/64/57/91/573645791.db2.gz URLMVWBGPHDIBO-FGEFZZPRSA-N -2 0 198.218 1.662 10 0 ADAERL C[C@H]1CCC[C@]1(CC(=O)[O-])C(=O)[O-] 238466350 573648114 /nfs/dbraw/zinc/64/81/14/573648114.db2.gz USNNTQHKOCSPPA-IMTBSYHQSA-N -2 0 186.207 1.352 10 0 ADAERL CC1=CC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@@H]1C 238457844 573651367 /nfs/dbraw/zinc/65/13/67/573651367.db2.gz XAJUKAUZRULOOV-CSMHCCOUSA-N -2 0 198.218 1.374 10 0 ADAERL C[C@H]1CC=C[C@@H](C(C(=O)[O-])C(=O)[O-])C1 238471030 573653856 /nfs/dbraw/zinc/65/38/56/573653856.db2.gz FXNJCZWQSYBENV-NKWVEPMBSA-N -2 0 198.218 1.374 10 0 ADAERL C[C@H](CCC1(C(=O)[O-])CC1)C(=O)[O-] 206043912 573654379 /nfs/dbraw/zinc/65/43/79/573654379.db2.gz NQODLTUMLYSLNF-ZCFIWIBFSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])c1cc([O-])c2ocnc2c1 257843131 573660472 /nfs/dbraw/zinc/66/04/72/573660472.db2.gz OYRHLKFLPOYUFE-UHFFFAOYSA-N -2 0 179.131 1.232 10 0 ADAERL O=C([O-])C1(CCC2(C(=O)[O-])CC2)CC1 238691955 573662038 /nfs/dbraw/zinc/66/20/38/573662038.db2.gz GUBJQIPRXCVQRN-UHFFFAOYSA-N -2 0 198.218 1.496 10 0 ADAERL C[C@H]1CC[C@@H](C(C(=O)[O-])C(=O)[O-])C1 238475696 573669532 /nfs/dbraw/zinc/66/95/32/573669532.db2.gz WJOPRPPAJXLENP-NTSWFWBYSA-N -2 0 186.207 1.208 10 0 ADAERL Cc1cc(O)c(C(=O)[O-])cc1[S-] 238467558 573676395 /nfs/dbraw/zinc/67/63/95/573676395.db2.gz RUXCOVWCMOXRGA-UHFFFAOYSA-N -2 0 184.216 1.688 10 0 ADAERL C[C@]1(CC(=O)[O-])CC=CC[C@@H]1C(=O)[O-] 238468944 573680032 /nfs/dbraw/zinc/68/00/32/573680032.db2.gz FSSNKNZWLGMASW-GMSGAONNSA-N -2 0 198.218 1.518 10 0 ADAERL Cc1ccc([S-])c(CC(=O)[O-])c1 238470871 573683836 /nfs/dbraw/zinc/68/38/36/573683836.db2.gz HUHLOKUVZSWSFD-UHFFFAOYSA-N -2 0 182.244 1.911 10 0 ADAERL C/C=C(C(=O)[O-])/C(C)=C/C(=O)[O-] 237989023 573685316 /nfs/dbraw/zinc/68/53/16/573685316.db2.gz WECZSXHVUJMTJV-FQYFJTKBSA-N -2 0 170.164 1.048 10 0 ADAERL C[C@@]1(CC(=O)[O-])CC=CC[C@@H]1C(=O)[O-] 238485493 573688382 /nfs/dbraw/zinc/68/83/82/573688382.db2.gz FSSNKNZWLGMASW-XCBNKYQSSA-N -2 0 198.218 1.518 10 0 ADAERL C[C@H]1CCC(CC(=O)[O-])=C1C(=O)[O-] 238479342 573690016 /nfs/dbraw/zinc/69/00/16/573690016.db2.gz ZDLBUSLTBHNLBX-YFKPBYRVSA-N -2 0 184.191 1.272 10 0 ADAERL C[C@@]1(CC(=O)[O-])CC=CC[C@H]1C(=O)[O-] 238485526 573691748 /nfs/dbraw/zinc/69/17/48/573691748.db2.gz FSSNKNZWLGMASW-XVKPBYJWSA-N -2 0 198.218 1.518 10 0 ADAERL Cc1c(C(=O)[O-])ccn1[C@@H](C)C(=O)[O-] 108235941 573703445 /nfs/dbraw/zinc/70/34/45/573703445.db2.gz NTQZYRWIFMQWPB-LURJTMIESA-N -2 0 197.190 1.140 10 0 ADAERL C[C@H]1CC[C@@](CC(=O)[O-])(C(=O)[O-])C1 238490581 573709751 /nfs/dbraw/zinc/70/97/51/573709751.db2.gz UXUAAHBSVKSYEQ-IMTBSYHQSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@@H]1CC(C(=O)[O-])=C[C@H](C(=O)[O-])C1 238492719 573715709 /nfs/dbraw/zinc/71/57/09/573715709.db2.gz JZFDLWHSPVQXIY-NTSWFWBYSA-N -2 0 184.191 1.128 10 0 ADAERL C[C@@H]1CC[C@@H](C)C1(C(=O)[O-])C(=O)[O-] 143003397 573721849 /nfs/dbraw/zinc/72/18/49/573721849.db2.gz BEGZZVINPDCXMZ-PHDIDXHHSA-N -2 0 186.207 1.208 10 0 ADAERL C[C@H]1CC[C@H](C)C1(C(=O)[O-])C(=O)[O-] 143003830 573724378 /nfs/dbraw/zinc/72/43/78/573724378.db2.gz BEGZZVINPDCXMZ-WDSKDSINSA-N -2 0 186.207 1.208 10 0 ADAERL C[C@@]1(CC(=O)[O-])CCC[C@@H]1C(=O)[O-] 238485825 573726496 /nfs/dbraw/zinc/72/64/96/573726496.db2.gz AJHJFDNIHHEDQR-MUWHJKNJSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@@]1(CC(=O)[O-])CCC[C@H]1C(=O)[O-] 238485857 573726655 /nfs/dbraw/zinc/72/66/55/573726655.db2.gz AJHJFDNIHHEDQR-RCOVLWMOSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])Cc1ccc([S-])cc1F 143046894 573727100 /nfs/dbraw/zinc/72/71/00/573727100.db2.gz FMQWNOOVFGTEDY-UHFFFAOYSA-N -2 0 186.207 1.742 10 0 ADAERL Cc1ccc(F)c(C(=O)[O-])c1C(=O)[O-] 238489366 573733228 /nfs/dbraw/zinc/73/32/28/573733228.db2.gz HEGGXLUSZKIPRF-UHFFFAOYSA-N -2 0 198.149 1.531 10 0 ADAERL Cc1cc(O)c(C(=O)[O-])c(C(=O)[O-])c1 223515151 573740218 /nfs/dbraw/zinc/74/02/18/573740218.db2.gz JJGIQWLWWNWOHW-UHFFFAOYSA-N -2 0 196.158 1.097 10 0 ADAERL O=C([O-])C[C@@H]1CCC=C[C@@H]1C(=O)[O-] 143301875 573749789 /nfs/dbraw/zinc/74/97/89/573749789.db2.gz HBUDRMLSQGCNGT-BQBZGAKWSA-N -2 0 184.191 1.128 10 0 ADAERL O=C([O-])C[C@@H]1CCC=C[C@H]1C(=O)[O-] 143302252 573752873 /nfs/dbraw/zinc/75/28/73/573752873.db2.gz HBUDRMLSQGCNGT-NKWVEPMBSA-N -2 0 184.191 1.128 10 0 ADAERL CC(C(=O)[O-])(C(=O)[O-])C1=CCCC1 238088092 573763580 /nfs/dbraw/zinc/76/35/80/573763580.db2.gz BXLAAFSPODEGDO-UHFFFAOYSA-N -2 0 184.191 1.272 10 0 ADAERL Cc1cc([S-])cc(CC(=O)[O-])c1 238504121 573782712 /nfs/dbraw/zinc/78/27/12/573782712.db2.gz MYLLLKZWCHKSBO-UHFFFAOYSA-N -2 0 182.244 1.911 10 0 ADAERL Cc1cc([S-])c(O)c(C(=O)[O-])c1 238503929 573784994 /nfs/dbraw/zinc/78/49/94/573784994.db2.gz MUORYIZURAMSDV-UHFFFAOYSA-N -2 0 184.216 1.688 10 0 ADAERL Cc1cc([S-])c(C(=O)[O-])cc1O 238503544 573785158 /nfs/dbraw/zinc/78/51/58/573785158.db2.gz AKVLLBDFNDKYLE-UHFFFAOYSA-N -2 0 184.216 1.688 10 0 ADAERL Cc1cccc(CC(=O)[O-])c1[S-] 238517628 573789656 /nfs/dbraw/zinc/78/96/56/573789656.db2.gz MKEDUAOHMXLJAZ-UHFFFAOYSA-N -2 0 182.244 1.911 10 0 ADAERL CC(C)C1[C@H](C(=O)[O-])C[C@H]1C(=O)[O-] 238114339 573788221 /nfs/dbraw/zinc/78/82/21/573788221.db2.gz BRWRUIMLOWCEBP-PHDIDXHHSA-N -2 0 186.207 1.064 10 0 ADAERL CC(C)C1[C@@H](C(=O)[O-])C[C@@H]1C(=O)[O-] 238114158 573788413 /nfs/dbraw/zinc/78/84/13/573788413.db2.gz BRWRUIMLOWCEBP-WDSKDSINSA-N -2 0 186.207 1.064 10 0 ADAERL O=C([O-])c1cc([S-])ccc1O 100687580 573815722 /nfs/dbraw/zinc/81/57/22/573815722.db2.gz QTCQXOXUIPNFNH-UHFFFAOYSA-N -2 0 170.189 1.379 10 0 ADAERL Cc1cc([S-])cc(C(=O)[O-])c1N 87185635 573816625 /nfs/dbraw/zinc/81/66/25/573816625.db2.gz RBOMVNAJYXYVKA-UHFFFAOYSA-N -2 0 183.232 1.564 10 0 ADAERL CC(C)(Cl)C(C)(C(=O)[O-])C(=O)[O-] 238131806 573816838 /nfs/dbraw/zinc/81/68/38/573816838.db2.gz UGGHYPFDGDQAAU-UHFFFAOYSA-N -2 0 194.614 1.179 10 0 ADAERL Cc1cc(C(=O)[O-])c(C(=O)[O-])cc1O 238525492 573824001 /nfs/dbraw/zinc/82/40/01/573824001.db2.gz QGQNHHVVXWFZPD-UHFFFAOYSA-N -2 0 196.158 1.097 10 0 ADAERL CC(C)=CC=C(C(=O)[O-])C(=O)[O-] 238140346 573824057 /nfs/dbraw/zinc/82/40/57/573824057.db2.gz SIOSTTXQNZDOBY-UHFFFAOYSA-N -2 0 170.164 1.048 10 0 ADAERL Cc1cc(C(=O)[O-])c(O)cc1C(=O)[O-] 238527338 573829362 /nfs/dbraw/zinc/82/93/62/573829362.db2.gz XWGVSMYAQIQHEK-UHFFFAOYSA-N -2 0 196.158 1.097 10 0 ADAERL Cc1cc(F)cc(C(=O)[O-])c1C(=O)[O-] 238527185 573828725 /nfs/dbraw/zinc/82/87/25/573828725.db2.gz HVQODPITJBYNCC-UHFFFAOYSA-N -2 0 198.149 1.531 10 0 ADAERL C[C@H](C(=O)[O-])c1cc([O-])ccc1C=O 258142986 573832721 /nfs/dbraw/zinc/83/27/21/573832721.db2.gz SRRNBDKLWCAEMC-LURJTMIESA-N -2 0 194.186 1.393 10 0 ADAERL Cc1c(O)cc(C(=O)[O-])cc1[S-] 238537400 573843561 /nfs/dbraw/zinc/84/35/61/573843561.db2.gz JKBAJZKMRZPZDO-UHFFFAOYSA-N -2 0 184.216 1.688 10 0 ADAERL Cc1c(O)cc(C(=O)[O-])cc1C(=O)[O-] 238537363 573843848 /nfs/dbraw/zinc/84/38/48/573843848.db2.gz HNIAUCNWWAOVEF-UHFFFAOYSA-N -2 0 196.158 1.097 10 0 ADAERL Cc1cc(C)c(C(=O)[O-])c(C(=O)[O-])n1 238536018 573845653 /nfs/dbraw/zinc/84/56/53/573845653.db2.gz JVMXTZNZWRWLCH-UHFFFAOYSA-N -2 0 195.174 1.095 10 0 ADAERL Cc1c(O)cc(CC(=O)[O-])cc1[S-] 238537582 573848406 /nfs/dbraw/zinc/84/84/06/573848406.db2.gz ZZKLABHDAGTCHL-UHFFFAOYSA-N -2 0 198.243 1.616 10 0 ADAERL Cc1c(O)ccc([S-])c1C(=O)[O-] 238539651 573849911 /nfs/dbraw/zinc/84/99/11/573849911.db2.gz CXIXNKQYAOTIMJ-UHFFFAOYSA-N -2 0 184.216 1.688 10 0 ADAERL CC(C)Cc1nc([O-])c(F)c(=O)[n-]1 238178628 573883163 /nfs/dbraw/zinc/88/31/63/573883163.db2.gz ZLALJQRDFGXNOI-UHFFFAOYSA-N -2 0 186.186 1.225 10 0 ADAERL Cc1cc([S-])cc(C(=O)[O-])c1 125376892 573887053 /nfs/dbraw/zinc/88/70/53/573887053.db2.gz AMYLPEUJORXOMT-UHFFFAOYSA-N -2 0 168.217 1.982 10 0 ADAERL CC1=C(C(=O)[O-])[C@](C)(C(=O)[O-])CCC1 238192266 573904118 /nfs/dbraw/zinc/90/41/18/573904118.db2.gz XUEFUKOUWODAHV-SNVBAGLBSA-N -2 0 198.218 1.662 10 0 ADAERL CC1=C(C(=O)[O-])C[C@H](C(=O)[O-])C1(C)C 238191231 573904041 /nfs/dbraw/zinc/90/40/41/573904041.db2.gz PRDQPXNBWPLSFG-SSDOTTSWSA-N -2 0 198.218 1.518 10 0 ADAERL CC1=C(C(=O)[O-])C[C@@H](C(=O)[O-])CC1 238191048 573904111 /nfs/dbraw/zinc/90/41/11/573904111.db2.gz UZFVRPIJENKGPN-LURJTMIESA-N -2 0 184.191 1.272 10 0 ADAERL CC1=C(C(=O)[O-])[C@H](CC(=O)[O-])CC1 238192131 573905353 /nfs/dbraw/zinc/90/53/53/573905353.db2.gz CPGHJJNSSFNHHO-LURJTMIESA-N -2 0 184.191 1.272 10 0 ADAERL CC1[C@@](C)(C(=O)[O-])C=C[C@]1(C)C(=O)[O-] 238187578 573925279 /nfs/dbraw/zinc/92/52/79/573925279.db2.gz FSYIGXQQLHILGN-UWVGGRQHSA-N -2 0 198.218 1.374 10 0 ADAERL CC1[C@](C)(C(=O)[O-])C=C[C@@]1(C)C(=O)[O-] 238188634 573925478 /nfs/dbraw/zinc/92/54/78/573925478.db2.gz FSYIGXQQLHILGN-NXEZZACHSA-N -2 0 198.218 1.374 10 0 ADAERL CC(C(=O)[O-])(C(=O)[O-])C1CC=CC1 238199480 573928699 /nfs/dbraw/zinc/92/86/99/573928699.db2.gz DYINJEHWNJHHFA-UHFFFAOYSA-N -2 0 184.191 1.128 10 0 ADAERL CC1=C(C)[C@@]2(C(=O)[O-])CC[C@]12C(=O)[O-] 238201588 573939159 /nfs/dbraw/zinc/93/91/59/573939159.db2.gz DDGAFZKOFVWOGE-NXEZZACHSA-N -2 0 196.202 1.272 10 0 ADAERL CC1=C(C)[C@](C)(C(=O)[O-])[C@@]1(C)C(=O)[O-] 238203329 573944044 /nfs/dbraw/zinc/94/40/44/573944044.db2.gz HGYQMCKWJZRIIU-NXEZZACHSA-N -2 0 198.218 1.518 10 0 ADAERL CC1=C(C)[C@]2(C(=O)[O-])CC[C@]12C(=O)[O-] 238203609 573944384 /nfs/dbraw/zinc/94/43/84/573944384.db2.gz DDGAFZKOFVWOGE-AOOOYVTPSA-N -2 0 196.202 1.272 10 0 ADAERL CCC1(C)CC(C(=O)[O-])(C(=O)[O-])C1 238221889 573977702 /nfs/dbraw/zinc/97/77/02/573977702.db2.gz BWTHMVYBBYWIRW-UHFFFAOYSA-N -2 0 186.207 1.352 10 0 ADAERL CC1(C)C=C(C(=O)[O-])[C@H](C(=O)[O-])CC1 238222872 573980947 /nfs/dbraw/zinc/98/09/47/573980947.db2.gz DSWMJOLQZYLORT-ZCFIWIBFSA-N -2 0 198.218 1.518 10 0 ADAERL CC1(C)C=C(C(=O)[O-])[C@@H](C(=O)[O-])CC1 238225809 573983102 /nfs/dbraw/zinc/98/31/02/573983102.db2.gz DSWMJOLQZYLORT-LURJTMIESA-N -2 0 198.218 1.518 10 0 ADAERL CC(C)c1c[nH]c(C(=O)[O-])c1C(=O)[O-] 238225399 573985886 /nfs/dbraw/zinc/98/58/86/573985886.db2.gz FHNQLKBXYXSAGT-UHFFFAOYSA-N -2 0 197.190 1.535 10 0 ADAERL CC1=CCCC[C@H]1C(C(=O)[O-])C(=O)[O-] 238230763 573988106 /nfs/dbraw/zinc/98/81/06/573988106.db2.gz DINBQNYKDFORMW-SSDOTTSWSA-N -2 0 198.218 1.518 10 0 ADAERL CCC1=C(C(=O)[O-])[C@H](C(=O)[O-])[C@@H]1C 238235328 573994552 /nfs/dbraw/zinc/99/45/52/573994552.db2.gz MTRDRFHVUSPMQS-INEUFUBQSA-N -2 0 184.191 1.128 10 0 ADAERL CCC1=C(C(=O)[O-])[C@@H](C(=O)[O-])[C@@H]1C 238235227 573996209 /nfs/dbraw/zinc/99/62/09/573996209.db2.gz MTRDRFHVUSPMQS-XINAWCOVSA-N -2 0 184.191 1.128 10 0 ADAERL CC1=CC[C@@H](C(=O)[O-])C[C@H]1C(=O)[O-] 238236532 573999903 /nfs/dbraw/zinc/99/99/03/573999903.db2.gz JFUSCVHOQGSKFS-RNFRBKRXSA-N -2 0 184.191 1.128 10 0 ADAERL CC1(C)C[C@H](CC(=O)[O-])[C@H]1C(=O)[O-] 238247455 574009006 /nfs/dbraw/zinc/00/90/06/574009006.db2.gz VBMBLHUBLJRYLQ-FSPLSTOPSA-N -2 0 186.207 1.208 10 0 ADAERL CC1(C)C[C@H](C(=O)[O-])[C@H]1CC(=O)[O-] 238247055 574009125 /nfs/dbraw/zinc/00/91/25/574009125.db2.gz UHAVNTPZKDYPSC-NTSWFWBYSA-N -2 0 186.207 1.208 10 0 ADAERL Oc1ccc([S-])cc1[S-] 113033332 574045188 /nfs/dbraw/zinc/04/51/88/574045188.db2.gz HLTWSPVMZDUPJH-UHFFFAOYSA-N -2 0 158.247 1.970 10 0 ADAERL C[C@@]1(C(=O)[O-])CCC[C@@]1(C)C(=O)[O-] 222895510 487034304 /nfs/dbraw/zinc/03/43/04/487034304.db2.gz IZMOTVGTLGMYQT-IUCAKERBSA-N -2 0 186.207 1.352 10 0 ADAERL Cc1cc(C)c(C(=O)[O-])c(C(=O)[O-])c1 1758083 342963857 /nfs/dbraw/zinc/96/38/57/342963857.db2.gz DNOMOGKMJPDXAT-UHFFFAOYSA-N -2 0 194.186 1.700 10 0 ADAERL CC/C(C(=O)[O-])=C(/CC)C(=O)[O-] 38175118 343185728 /nfs/dbraw/zinc/18/57/28/343185728.db2.gz HAHASQAKYSVXBE-AATRIKPKSA-N -2 0 172.180 1.272 10 0 ADAERL Cc1ccc(C(=O)[O-])c(C)c1C(=O)[O-] 38234865 343185906 /nfs/dbraw/zinc/18/59/06/343185906.db2.gz RPFQLNVYEXATJW-UHFFFAOYSA-N -2 0 194.186 1.700 10 0 ADAERL C[C@@H](CCCCC(=O)[O-])CC(=O)[O-] 39212239 343206506 /nfs/dbraw/zinc/20/65/06/343206506.db2.gz QIOYMVALOOEDDF-ZETCQYMHSA-N -2 0 188.223 1.742 10 0 in-man ADAERL C/C(=C/CC/C=C(\C)C(=O)[O-])C(=O)[O-] 98088374 166049521 /nfs/dbraw/zinc/04/95/21/166049521.db2.gz SBAPKYXYDFVHKP-CGXWXWIYSA-N -2 0 198.218 1.828 10 0 ADAERL C/C(=C\CC/C=C(\C)C(=O)[O-])C(=O)[O-] 75600389 166049745 /nfs/dbraw/zinc/04/97/45/166049745.db2.gz SBAPKYXYDFVHKP-KQQUZDAGSA-N -2 0 198.218 1.828 10 0 ADAERL C/C(=C/CC/C=C(/C)C(=O)[O-])C(=O)[O-] 98088375 166049854 /nfs/dbraw/zinc/04/98/54/166049854.db2.gz SBAPKYXYDFVHKP-SFECMWDFSA-N -2 0 198.218 1.828 10 0 ADAERL C/C(=C\c1ccc(C(=O)[O-])o1)C(=O)[O-] 44220935 166052143 /nfs/dbraw/zinc/05/21/43/166052143.db2.gz AHWQKKXDOFYEBX-SNAWJCMRSA-N -2 0 196.158 1.466 10 0 ADAERL C=C(C(=O)[O-])c1ccc(C(=O)[O-])cc1 39120462 166111355 /nfs/dbraw/zinc/11/13/55/166111355.db2.gz IHWTXGGAPIDXRJ-UHFFFAOYSA-N -2 0 192.170 1.483 10 0 ADAERL CC[C@H](C)n1[n-]cc(C(=O)[O-])c1=O 133075775 343911494 /nfs/dbraw/zinc/91/14/94/343911494.db2.gz BJYXIELOBYVCMY-YFKPBYRVSA-N -2 0 184.195 1.258 10 0 ADAERL CC[C@@H](C)n1[n-]cc(C(=O)[O-])c1=O 133075568 343911501 /nfs/dbraw/zinc/91/15/01/343911501.db2.gz BJYXIELOBYVCMY-RXMQYKEDSA-N -2 0 184.195 1.258 10 0 ADAERL CC(=C\C(=O)[O-])/C=C(\C)C(=O)[O-] 33844689 166230909 /nfs/dbraw/zinc/23/09/09/166230909.db2.gz SYMNCEZYEJKBBZ-UTTVJGTNSA-N -2 0 170.164 1.048 10 0 ADAERL CC(C)(C)C(C)(C(=O)[O-])C(=O)[O-] 64033410 166345550 /nfs/dbraw/zinc/34/55/50/166345550.db2.gz ZNVUNLOWUVFQMZ-UHFFFAOYSA-N -2 0 174.196 1.208 10 0 ADAERL CC(C)(C)C(CC(=O)[O-])CC(=O)[O-] 5283926 166347768 /nfs/dbraw/zinc/34/77/68/166347768.db2.gz QMZIONVGEYVZHY-UHFFFAOYSA-N -2 0 188.223 1.598 10 0 ADAERL CC(C)(C)[C@H](CC(=O)[O-])C(=O)[O-] 39423330 166379777 /nfs/dbraw/zinc/37/97/77/166379777.db2.gz YWCIQVCLMJYZBD-RXMQYKEDSA-N -2 0 174.196 1.208 10 0 ADAERL CC(C)(CC(C)(C)C(=O)[O-])C(=O)[O-] 2535705 166392896 /nfs/dbraw/zinc/39/28/96/166392896.db2.gz ZBJKOZDGZGTMJX-UHFFFAOYSA-N -2 0 188.223 1.598 10 0 ADAERL CC(C)C(C(=O)[O-])(C(=O)[O-])C(C)C 98091599 166427698 /nfs/dbraw/zinc/42/76/98/166427698.db2.gz CIBQKYNGEIFTDM-UHFFFAOYSA-N -2 0 188.223 1.454 10 0 ADAERL CC(C)C[C@@]1(C(=O)[O-])C[C@@H]1C(=O)[O-] 59756868 166492049 /nfs/dbraw/zinc/49/20/49/166492049.db2.gz CAULEBVMLZODMF-HZGVNTEJSA-N -2 0 186.207 1.208 10 0 ADAERL CC1(C)C[C@@](C)(C(=O)[O-])C=C1C(=O)[O-] 62720485 166687003 /nfs/dbraw/zinc/68/70/03/166687003.db2.gz FTAMPWVSWJFEOY-JTQLQIEISA-N -2 0 198.218 1.518 10 0 ADAERL CC1CCC(C(=O)[O-])(C(=O)[O-])CC1 83257092 166744043 /nfs/dbraw/zinc/74/40/43/166744043.db2.gz ACTKQYFQQDFDAM-UHFFFAOYSA-N -2 0 186.207 1.352 10 0 ADAERL CCC[C@@H](C)OP(=O)([O-])[O-] 38637963 167037002 /nfs/dbraw/zinc/03/70/02/167037002.db2.gz NCVVTDLFKVYDRI-RXMQYKEDSA-N -2 0 168.129 1.284 10 0 ADAERL CCC[C@@H](CCC(=O)[O-])C(=O)[O-] 5838479 167041522 /nfs/dbraw/zinc/04/15/22/167041522.db2.gz IFNXFIJXYVEYLF-LURJTMIESA-N -2 0 174.196 1.352 10 0 world ADAERL CCC[C@H](C)OP(=O)([O-])[O-] 38637965 167072869 /nfs/dbraw/zinc/07/28/69/167072869.db2.gz NCVVTDLFKVYDRI-YFKPBYRVSA-N -2 0 168.129 1.284 10 0 ADAERL CCC[C@H](CCC(=O)[O-])C(=O)[O-] 2578948 167076105 /nfs/dbraw/zinc/07/61/05/167076105.db2.gz IFNXFIJXYVEYLF-ZCFIWIBFSA-N -2 0 174.196 1.352 10 0 world ADAERL CC[C@@H](CCCC(=O)[O-])C(=O)[O-] 2389912 167505392 /nfs/dbraw/zinc/50/53/92/167505392.db2.gz FANBESOFXBDQSH-LURJTMIESA-N -2 0 174.196 1.352 10 0 endogenous,in-man ADAERL COc1cc(C(=O)[O-])cc([S-])c1N 39084658 168229248 /nfs/dbraw/zinc/22/92/48/168229248.db2.gz QOYSPWLJTVJIAP-UHFFFAOYSA-N -2 0 199.231 1.264 10 0 ADAERL COc1cc(N)c([S-])cc1C(=O)[O-] 2540788 168235722 /nfs/dbraw/zinc/23/57/22/168235722.db2.gz QOWLKTWQYURQLI-UHFFFAOYSA-N -2 0 199.231 1.264 10 0 in-vitro ADAERL COc1ccc(C(=O)[O-])cc1[S-] 75576512 168246711 /nfs/dbraw/zinc/24/67/11/168246711.db2.gz ZXLTVSPLSCEBDO-UHFFFAOYSA-N -2 0 184.216 1.682 10 0 ADAERL COc1ccc(CC(=O)[O-])cc1[S-] 34079404 168249215 /nfs/dbraw/zinc/24/92/15/168249215.db2.gz VWZCGJUYZXWXKM-UHFFFAOYSA-N -2 0 198.243 1.611 10 0 ADAERL COc1ccc([N-]C([O-])=S)c(C)n1 39117307 168255510 /nfs/dbraw/zinc/25/55/10/168255510.db2.gz AYVLITBMBXYKDY-UHFFFAOYSA-N -2 0 198.247 1.653 10 0 ADAERL COc1ccc([S-])cc1C(=O)[O-] 33606968 168256329 /nfs/dbraw/zinc/25/63/29/168256329.db2.gz FNDCOFKQOCGHEI-UHFFFAOYSA-N -2 0 184.216 1.682 10 0 ADAERL COc1ccnc(C(=O)[O-])c1[S-] 75576844 168278509 /nfs/dbraw/zinc/27/85/09/168278509.db2.gz VIFMDXNCATZNOJ-UHFFFAOYSA-N -2 0 185.204 1.077 10 0 ADAERL C[C@@H](CC(=O)[O-])C[C@@H](C)C(=O)[O-] 32216131 168332911 /nfs/dbraw/zinc/33/29/11/168332911.db2.gz OEEUPULXQBRPEO-PHDIDXHHSA-N -2 0 174.196 1.208 10 0 in-man ADAERL C[C@@H](CC(=O)[O-])CC(C)(C)C(=O)[O-] 6020364 168333389 /nfs/dbraw/zinc/33/33/89/168333389.db2.gz DWFUTNJGNBYHNN-LURJTMIESA-N -2 0 188.223 1.598 10 0 ADAERL C[C@@H](CC(=O)[O-])[C@H](C)CC(=O)[O-] 39318115 168335172 /nfs/dbraw/zinc/33/51/72/168335172.db2.gz JSDLZYHSBDSAGZ-OLQVQODUSA-N -2 0 174.196 1.208 10 0 ADAERL C[C@@H](CC(=O)[O-])[C@@H](C)CC(=O)[O-] 39318114 168335346 /nfs/dbraw/zinc/33/53/46/168335346.db2.gz JSDLZYHSBDSAGZ-WDSKDSINSA-N -2 0 174.196 1.208 10 0 ADAERL C[C@@H](CCCCC(=O)[O-])C(=O)[O-] 39254606 168337239 /nfs/dbraw/zinc/33/72/39/168337239.db2.gz ANUFAWHRSIJTHW-LURJTMIESA-N -2 0 174.196 1.352 10 0 ADAERL C[C@@H](CCC(=O)[O-])[C@H](C)C(=O)[O-] 39339683 168337266 /nfs/dbraw/zinc/33/72/66/168337266.db2.gz XBWDUMFGSLBSGJ-WDSKDSINSA-N -2 0 174.196 1.208 10 0 ADAERL C[C@@H](CCC(=O)[O-])[C@@H](C)C(=O)[O-] 39339681 168337838 /nfs/dbraw/zinc/33/78/38/168337838.db2.gz XBWDUMFGSLBSGJ-NTSWFWBYSA-N -2 0 174.196 1.208 10 0 ADAERL C[C@@H](C[C@@H](C)CC(=O)[O-])C(=O)[O-] 32216137 168353314 /nfs/dbraw/zinc/35/33/14/168353314.db2.gz OEEUPULXQBRPEO-RITPCOANSA-N -2 0 174.196 1.208 10 0 in-man ADAERL C[C@@H](SC(C)(C)C(=O)[O-])C(=O)[O-] 58254042 168403157 /nfs/dbraw/zinc/40/31/57/168403157.db2.gz ZZSZPPBAJBXPGV-SCSAIBSYSA-N -2 0 192.236 1.056 10 0 ADAERL C[C@@]1(C(=O)[O-])C=CCC[C@H]1C(=O)[O-] 6067265 168498279 /nfs/dbraw/zinc/49/82/79/168498279.db2.gz ODGCZQFTJDEYNI-IMTBSYHQSA-N -2 0 184.191 1.128 10 0 ADAERL C[C@H](CC(=O)[O-])[C@H](C)CC(=O)[O-] 39318116 168522371 /nfs/dbraw/zinc/52/23/71/168522371.db2.gz JSDLZYHSBDSAGZ-PHDIDXHHSA-N -2 0 174.196 1.208 10 0 ADAERL C[C@H](CCC(=O)[O-])[C@@H](C)C(=O)[O-] 39339682 168522861 /nfs/dbraw/zinc/52/28/61/168522861.db2.gz XBWDUMFGSLBSGJ-PHDIDXHHSA-N -2 0 174.196 1.208 10 0 ADAERL C[C@H](SC(C)(C)C(=O)[O-])C(=O)[O-] 58254039 168588957 /nfs/dbraw/zinc/58/89/57/168588957.db2.gz ZZSZPPBAJBXPGV-BYPYZUCNSA-N -2 0 192.236 1.056 10 0 ADAERL C[C@]1(C(=O)[O-])C=CCC[C@@H]1C(=O)[O-] 6032038 168684878 /nfs/dbraw/zinc/68/48/78/168684878.db2.gz ODGCZQFTJDEYNI-MUWHJKNJSA-N -2 0 184.191 1.128 10 0 ADAERL C[C@]1(C(=O)[O-])CC=CC[C@@H]1C(=O)[O-] 33607545 168684990 /nfs/dbraw/zinc/68/49/90/168684990.db2.gz IIOYAXLMGNWCQN-MUWHJKNJSA-N -2 0 184.191 1.128 10 0 ADAERL C[C@]1(C(=O)[O-])CCC[C@@H]1CC(=O)[O-] 75577081 168685277 /nfs/dbraw/zinc/68/52/77/168685277.db2.gz QNVRSHMVJQTIQB-MUWHJKNJSA-N -2 0 186.207 1.352 10 0 ADAERL Cc1ccc(C(=O)[O-])c(O)c1C(=O)[O-] 39406519 168800543 /nfs/dbraw/zinc/80/05/43/168800543.db2.gz DHBZSUSBPQEFPV-UHFFFAOYSA-N -2 0 196.158 1.097 10 0 ADAERL Cc1oc(CC(=O)[O-])c(C(=O)[O-])c1C 83282466 169007898 /nfs/dbraw/zinc/00/78/98/169007898.db2.gz ONKGUPQIIQESGO-UHFFFAOYSA-N -2 0 198.174 1.222 10 0 ADAERL Cc1oc(C(=O)[O-])c(C(=O)[O-])c1C 75576377 169008038 /nfs/dbraw/zinc/00/80/38/169008038.db2.gz RZYPIWDAAHKAAK-UHFFFAOYSA-N -2 0 184.147 1.293 10 0 ADAERL Nc1cc([S-])ccc1C(=O)[O-] 34445539 169287188 /nfs/dbraw/zinc/28/71/88/169287188.db2.gz PJJYCONIQNFGKG-UHFFFAOYSA-N -2 0 169.205 1.256 10 0 ADAERL Nc1cc(N)c([S-])cc1[S-] 20428679 169287657 /nfs/dbraw/zinc/28/76/57/169287657.db2.gz DWUUPAUTLKFPLO-UHFFFAOYSA-N -2 0 172.278 1.428 10 0 ADAERL Nc1ccc(CC(=O)[O-])cc1[S-] 36466677 169291169 /nfs/dbraw/zinc/29/11/69/169291169.db2.gz DTWSPPRVOMIVOQ-UHFFFAOYSA-N -2 0 183.232 1.185 10 0 ADAERL Nc1ccc([S-])c([S-])c1 34226922 169294190 /nfs/dbraw/zinc/29/41/90/169294190.db2.gz DBGDUQSJBUJXBS-UHFFFAOYSA-N -2 0 157.263 1.846 10 0 ADAERL O=C([O-])/C=C/c1ccc(C(=O)[O-])s1 44201329 169334162 /nfs/dbraw/zinc/33/41/62/169334162.db2.gz IEJBMKFVYGWXDC-DUXPYHPUSA-N -2 0 198.199 1.544 10 0 ADAERL O=C([O-])/C=C/c1ccc(C(=O)[O-])o1 36438218 169334268 /nfs/dbraw/zinc/33/42/68/169334268.db2.gz QCKCBCPKLLLEPV-DUXPYHPUSA-N -2 0 182.131 1.076 10 0 ADAERL O=C([O-])/C=C/c1ccsc1C(=O)[O-] 77098298 169334278 /nfs/dbraw/zinc/33/42/78/169334278.db2.gz HBNUXADBMPBKSP-OWOJBTEDSA-N -2 0 198.199 1.544 10 0 ADAERL O=C([O-])/C=C/Sc1ncccc1O 39117140 169334456 /nfs/dbraw/zinc/33/44/56/169334456.db2.gz RPEGQESSWKHNPU-HWKANZROSA-N -2 0 197.215 1.478 10 0 ADAERL O=C([O-])/C=C(/C(=O)[O-])c1ccccc1 31317781 169334501 /nfs/dbraw/zinc/33/45/01/169334501.db2.gz CQNPSIAJXGEDQS-SOFGYWHQSA-N -2 0 192.170 1.239 10 0 ADAERL O=C([O-])/C=C/CC/C=C/C(=O)[O-] 39339679 169334751 /nfs/dbraw/zinc/33/47/51/169334751.db2.gz HLEWRNFSHDSFFF-GGWOSOGESA-N -2 0 170.164 1.048 10 0 ADAERL O=C([O-])/C=C\Sc1ncccc1O 39117138 169335028 /nfs/dbraw/zinc/33/50/28/169335028.db2.gz RPEGQESSWKHNPU-HYXAFXHYSA-N -2 0 197.215 1.478 10 0 ADAERL O=C([O-])C1=CC[C@@H]2C(C(=O)[O-])=CC[C@H]12 2535830 169335535 /nfs/dbraw/zinc/33/55/35/169335535.db2.gz VTPBXONALTZZOA-WDSKDSINSA-N -2 0 194.186 1.048 10 0 ADAERL O=C([O-])C1=C[C@@H]2CC(C(=O)[O-])=C[C@H]2C1 75581611 169335551 /nfs/dbraw/zinc/33/55/51/169335551.db2.gz VJXHPCFWYZXMAN-IZLXSQMJSA-N -2 0 194.186 1.048 10 0 ADAERL O=C([O-])C1=C(C(=O)[O-])CCCC1 3875614 169335736 /nfs/dbraw/zinc/33/57/36/169335736.db2.gz UFDHBDMSHIXOKF-UHFFFAOYSA-N -2 0 170.164 1.026 10 0 ADAERL O=C([O-])C1=CC[C@H]2C(C(=O)[O-])=CC[C@H]12 5896414 169335816 /nfs/dbraw/zinc/33/58/16/169335816.db2.gz VTPBXONALTZZOA-OLQVQODUSA-N -2 0 194.186 1.048 10 0 ADAERL O=C([O-])C1=CC2C=C(C(=O)[O-])CC2C1 75581615 169335850 /nfs/dbraw/zinc/33/58/50/169335850.db2.gz PMWORBYLYQNWLY-UHFFFAOYSA-N -2 0 194.186 1.048 10 0 ADAERL O=C([O-])C1=C[C@H]2CC(C(=O)[O-])=C[C@H]2C1 75581610 169335942 /nfs/dbraw/zinc/33/59/42/169335942.db2.gz VJXHPCFWYZXMAN-NTSWFWBYSA-N -2 0 194.186 1.048 10 0 ADAERL O=C([O-])C1=C[C@@H]2CC(C(=O)[O-])=C[C@@H]2C1 75581613 169336128 /nfs/dbraw/zinc/33/61/28/169336128.db2.gz VJXHPCFWYZXMAN-RITPCOANSA-N -2 0 194.186 1.048 10 0 ADAERL O=C([O-])C12C=CC(C(=O)[O-])(CC1)CC2 75598958 169336157 /nfs/dbraw/zinc/33/61/57/169336157.db2.gz PSUKAGXTXUUQAA-UHFFFAOYSA-N -2 0 196.202 1.272 10 0 ADAERL O=C([O-])C1=CC[C@H]2C(C(=O)[O-])=CC[C@@H]12 5896450 169336239 /nfs/dbraw/zinc/33/62/39/169336239.db2.gz VTPBXONALTZZOA-PHDIDXHHSA-N -2 0 194.186 1.048 10 0 ADAERL O=C([O-])C1CC2CC(C(=O)[O-])CC2C1 75600359 169336286 /nfs/dbraw/zinc/33/62/86/169336286.db2.gz KKGSAPUFKJQVPJ-UHFFFAOYSA-N -2 0 198.218 1.208 10 0 ADAERL O=C([O-])CCc1ccccc1[S-] 39251376 169339224 /nfs/dbraw/zinc/33/92/24/169339224.db2.gz ORXOJVSTZJTUOR-UHFFFAOYSA-N -2 0 182.244 1.993 10 0 ADAERL O=C([O-])C[C@@H](C(=O)[O-])C1CCCC1 5413280 169341945 /nfs/dbraw/zinc/34/19/45/169341945.db2.gz RMCKVLJGPLHPSL-SSDOTTSWSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])C[C@@H]1CCCC[C@H]1C(=O)[O-] 3198681 169342712 /nfs/dbraw/zinc/34/27/12/169342712.db2.gz GCGCKIUIBPEAQE-NKWVEPMBSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])C[C@@H]1CCC[C@H](C(=O)[O-])C1 222034857 169342726 /nfs/dbraw/zinc/34/27/26/169342726.db2.gz LRLJMUGKMGWCAO-RQJHMYQMSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])C[C@@H]1CCCC[C@@H]1C(=O)[O-] 3198685 169342740 /nfs/dbraw/zinc/34/27/40/169342740.db2.gz GCGCKIUIBPEAQE-BQBZGAKWSA-N -2 0 186.207 1.352 10 0 in-vitro ADAERL O=C([O-])C[C@H]1CCCC[C@H]1C(=O)[O-] 3198679 169342942 /nfs/dbraw/zinc/34/29/42/169342942.db2.gz GCGCKIUIBPEAQE-RNFRBKRXSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])C[C@H](C(=O)[O-])C1CCCC1 1721570 169343034 /nfs/dbraw/zinc/34/30/34/169343034.db2.gz RMCKVLJGPLHPSL-ZETCQYMHSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])C[C@H]1CCCC[C@@H]1C(=O)[O-] 3198683 169343065 /nfs/dbraw/zinc/34/30/65/169343065.db2.gz GCGCKIUIBPEAQE-RQJHMYQMSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])C[C@H]1CCC[C@H](C(=O)[O-])C1 222034910 169343113 /nfs/dbraw/zinc/34/31/13/169343113.db2.gz LRLJMUGKMGWCAO-BQBZGAKWSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])C[C@H]1CCC[C@@H](C(=O)[O-])C1 222034813 169343189 /nfs/dbraw/zinc/34/31/89/169343189.db2.gz LRLJMUGKMGWCAO-NKWVEPMBSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])Cc1ccsc1C(=O)[O-] 75577074 169344152 /nfs/dbraw/zinc/34/41/52/169344152.db2.gz RYTHWJYLPCAIIF-UHFFFAOYSA-N -2 0 186.188 1.073 10 0 ADAERL O=C([O-])Nc1ccsc1C(=O)[O-] 39083263 169344542 /nfs/dbraw/zinc/34/45/42/169344542.db2.gz YYSOXGFWGJILAC-UHFFFAOYSA-N -2 0 187.176 1.536 10 0 ADAERL O=C([O-])Nc1ccc(C(=O)[O-])cc1 39126330 169344602 /nfs/dbraw/zinc/34/46/02/169344602.db2.gz CXONGIMJKLCXPN-UHFFFAOYSA-N -2 0 181.147 1.475 10 0 ADAERL O=C([O-])Nc1cccc(F)c1C(=O)[O-] 39084784 169345098 /nfs/dbraw/zinc/34/50/98/169345098.db2.gz ZCEHHZOQRFJUQK-UHFFFAOYSA-N -2 0 199.137 1.614 10 0 ADAERL O=C([O-])[C@@H]1CC2CCC1(C(=O)[O-])CC2 5282755 169347376 /nfs/dbraw/zinc/34/73/76/169347376.db2.gz FGIBFNNIDZLCCZ-DSQUFTABSA-N -2 0 198.218 1.352 10 0 ADAERL O=C([O-])[C@H]1CC2CCC1(C(=O)[O-])CC2 5282753 169351897 /nfs/dbraw/zinc/35/18/97/169351897.db2.gz FGIBFNNIDZLCCZ-PRZNWYJVSA-N -2 0 198.218 1.352 10 0 ADAERL O=C([O-])c1cc([S-])cc(C(=O)[O-])c1 34411720 169356324 /nfs/dbraw/zinc/35/63/24/169356324.db2.gz DZAUSWZMCCLUIJ-UHFFFAOYSA-N -3 0 198.199 1.372 10 0 ADAERL O=C([O-])c1cc([S-])cc([S-])c1 39647243 169356492 /nfs/dbraw/zinc/35/64/92/169356492.db2.gz SZYZOUJPUFNQKS-UHFFFAOYSA-N -3 0 186.257 1.962 10 0 ADAERL O=C([O-])c1cc(O)ccc1[S-] 90712553 169356651 /nfs/dbraw/zinc/35/66/51/169356651.db2.gz WBVFXACBHTVZGN-UHFFFAOYSA-N -2 0 170.189 1.379 10 0 ADAERL O=C([O-])c1cc2nc(Cl)[n-]cc-2n1 299889953 169357431 /nfs/dbraw/zinc/35/74/31/169357431.db2.gz RMORSXLVFDBGCN-UHFFFAOYSA-N -2 0 197.581 1.310 10 0 ADAERL O=C([O-])c1ccc(C(=O)[O-])c([S-])c1 32600219 169357509 /nfs/dbraw/zinc/35/75/09/169357509.db2.gz FFHNZBHCEGONDG-UHFFFAOYSA-N -3 0 198.199 1.372 10 0 ADAERL O=C([O-])c1cccc([S-])c1O 39270728 169358613 /nfs/dbraw/zinc/35/86/13/169358613.db2.gz GJRNSUKEUDZAJV-UHFFFAOYSA-N -2 0 170.189 1.379 10 0 ADAERL O=C([O-])c1cccc(F)c1[S-] 54206298 169358703 /nfs/dbraw/zinc/35/87/03/169358703.db2.gz IZEXZNROWSUFBR-UHFFFAOYSA-N -2 0 172.180 1.813 10 0 ADAERL O=C([O-])c1cncc([O-])c1Cl 39128305 169360152 /nfs/dbraw/zinc/36/01/52/169360152.db2.gz KUVDFTLISJWVRF-UHFFFAOYSA-N -2 0 173.555 1.139 10 0 ADAERL O=C([O-])c1cscc1[S-] 39066929 169360870 /nfs/dbraw/zinc/36/08/70/169360870.db2.gz ZOQGHNXZLLVLHW-UHFFFAOYSA-N -2 0 160.219 1.735 10 0 ADAERL O=C(c1ccccc1)P(=O)([O-])[O-] 13490360 169363221 /nfs/dbraw/zinc/36/32/21/169363221.db2.gz XEDLVIBRXVIWLS-UHFFFAOYSA-N -2 0 186.103 1.005 10 0 ADAERL O=C([O-])C[C@]1(C(=O)[O-])C[C@@H]2C=C[C@H]1C2 1732737 171002123 /nfs/dbraw/zinc/00/21/23/171002123.db2.gz YZGFGXBZXHCJPU-MATHAZKKSA-N -2 0 196.202 1.128 10 0 ADAERL O=C([O-])C(=CC1CCCCC1)C(=O)[O-] 2505059 171005527 /nfs/dbraw/zinc/00/55/27/171005527.db2.gz WOOVTWAVRMAXHQ-UHFFFAOYSA-N -2 0 198.218 1.662 10 0 ADAERL CC(C)=C(CCC(=O)[O-])C(=O)[O-] 36466520 171022933 /nfs/dbraw/zinc/02/29/33/171022933.db2.gz FMLQKYAZHSLEKX-UHFFFAOYSA-N -2 0 172.180 1.272 10 0 ADAERL O=C([O-])C(C(=O)[O-])c1ccccc1F 13519966 171027026 /nfs/dbraw/zinc/02/70/26/171027026.db2.gz FHMSCMOARKTKLD-UHFFFAOYSA-N -2 0 198.149 1.079 10 0 ADAERL O=C([O-])C(C(=O)[O-])c1ccc(F)cc1 13537357 171027127 /nfs/dbraw/zinc/02/71/27/171027127.db2.gz KLOYRPDGRNTSFG-UHFFFAOYSA-N -2 0 198.149 1.079 10 0 ADAERL O=C([O-])C(C(=O)[O-])c1cccc(F)c1 13536660 171027393 /nfs/dbraw/zinc/02/73/93/171027393.db2.gz SFFVZQJXSIWYNG-UHFFFAOYSA-N -2 0 198.149 1.079 10 0 ADAERL O=C([O-])C(C(=O)[O-])c1cccs1 13525902 171027697 /nfs/dbraw/zinc/02/76/97/171027697.db2.gz OIJPSMYQMUNKSB-UHFFFAOYSA-N -2 0 186.188 1.001 10 0 ADAERL O=C([O-])c1n[nH]c2cc(F)cc([O-])c12 14984166 171028704 /nfs/dbraw/zinc/02/87/04/171028704.db2.gz GDUOBBUPLKSYJL-UHFFFAOYSA-N -2 0 196.137 1.106 10 0 ADAERL O=C([O-])C[C@@]1(C(=O)[O-])C[C@@H]2C=C[C@H]1C2 17021754 171031143 /nfs/dbraw/zinc/03/11/43/171031143.db2.gz YZGFGXBZXHCJPU-FWWHASMVSA-N -2 0 196.202 1.128 10 0 ADAERL C[C@H]1CC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1 19909437 171036781 /nfs/dbraw/zinc/03/67/81/171036781.db2.gz YWVFNWVZBAWOOY-XVMARJQXSA-N -2 0 186.207 1.208 10 0 ADAERL CC(C)=CCC(C(=O)[O-])C(=O)[O-] 39238059 171046676 /nfs/dbraw/zinc/04/66/76/171046676.db2.gz IJAFXNYUNXJAQB-UHFFFAOYSA-N -2 0 172.180 1.128 10 0 ADAERL CC(C)(C)[C@@H](CC(=O)[O-])C(=O)[O-] 39423329 171046889 /nfs/dbraw/zinc/04/68/89/171046889.db2.gz YWCIQVCLMJYZBD-YFKPBYRVSA-N -2 0 174.196 1.208 10 0 in-vitro ADAERL CNc1ccc(C(=O)[O-])cc1C(=O)[O-] 33494535 171051728 /nfs/dbraw/zinc/05/17/28/171051728.db2.gz UWMMOZYVUBABMV-UHFFFAOYSA-N -2 0 195.174 1.125 10 0 ADAERL O=C([O-])C(C(=O)[O-])=C1CCCCC1 34743965 171057160 /nfs/dbraw/zinc/05/71/60/171057160.db2.gz CQYAVPLTTMXEGA-UHFFFAOYSA-N -2 0 184.191 1.416 10 0 ADAERL Cc1ccccc1C(C(=O)[O-])C(=O)[O-] 49807293 171095063 /nfs/dbraw/zinc/09/50/63/171095063.db2.gz TUBYBWCBTNEYMK-UHFFFAOYSA-N -2 0 194.186 1.248 10 0 ADAERL O=C([O-])C(C(=O)[O-])=C1CCCC1 75558503 171113162 /nfs/dbraw/zinc/11/31/62/171113162.db2.gz BLOMCIQOBOBFCI-UHFFFAOYSA-N -2 0 170.164 1.026 10 0 ADAERL O=C([O-])CC(C(=O)[O-])=C1CCCC1 75576463 171113643 /nfs/dbraw/zinc/11/36/43/171113643.db2.gz KDWSZYXXQOUPCF-UHFFFAOYSA-N -2 0 184.191 1.416 10 0 ADAERL O=C([O-])Cc1ccc(F)cc1[S-] 75577079 171113647 /nfs/dbraw/zinc/11/36/47/171113647.db2.gz IVTRKWAJPRFLQF-UHFFFAOYSA-N -2 0 186.207 1.742 10 0 ADAERL O=C([O-])c1nccc(Cl)c1[S-] 75579467 171113917 /nfs/dbraw/zinc/11/39/17/171113917.db2.gz HKRXLTCVJISMKL-UHFFFAOYSA-N -2 0 189.623 1.722 10 0 ADAERL O=C([O-])c1cccc2[n-]c(=S)oc12 95761138 171139211 /nfs/dbraw/zinc/13/92/11/171139211.db2.gz DATHVLKSETWACZ-UHFFFAOYSA-N -2 0 195.199 1.815 10 0 ADAERL O=C([O-])C1(C(=O)[O-])CC2CCC1CC2 5725523 171161727 /nfs/dbraw/zinc/16/17/27/171161727.db2.gz SHOMPVJIBZVXNF-UHFFFAOYSA-N -2 0 198.218 1.352 10 0 ADAERL O=C([O-])CC/C=C\CCC(=O)[O-] 12496492 171166987 /nfs/dbraw/zinc/16/69/87/171166987.db2.gz LQVYKEXVMZXOAH-UPHRSURJSA-N -2 0 172.180 1.272 10 0 endogenous,in-man ADAERL O=C([O-])Cc1ccc([O-])c(Cl)n1 82880005 171177280 /nfs/dbraw/zinc/17/72/80/171177280.db2.gz IAACZFQPFLMAJH-UHFFFAOYSA-N -2 0 187.582 1.068 10 0 ADAERL O=C([O-])c1ncc([S-])cc1[S-] 75577699 171219494 /nfs/dbraw/zinc/21/94/94/171219494.db2.gz QWZHLFIMQHWSCA-UHFFFAOYSA-N -3 0 187.245 1.357 10 0 ADAERL O=C([O-])Cc1c(F)ccc(F)c1[O-] 238670098 344818068 /nfs/dbraw/zinc/81/80/68/344818068.db2.gz CLDRFXRTSJMATE-UHFFFAOYSA-N -2 0 188.129 1.298 10 0 ADAERL O=C([O-])/C=C/CCCCCC(=O)[O-] 60295497 325604157 /nfs/dbraw/zinc/60/41/57/325604157.db2.gz YIXPUAYMZURQJH-GQCTYLIASA-N -2 0 186.207 1.662 10 0 ADAERL O=Nc1cccc(C(=O)[O-])c1C(=O)[O-] 147620779 325624482 /nfs/dbraw/zinc/62/44/82/325624482.db2.gz HHUBRUYPYDODRB-UHFFFAOYSA-N -2 0 195.130 1.481 10 0 ADAERL CC1C[C@H](C(=O)[O-])C[C@@H](C(=O)[O-])C1 345865 342934721 /nfs/dbraw/zinc/93/47/21/342934721.db2.gz IYYYUENXJNWGJV-BQBZGAKWSA-N -2 0 186.207 1.208 10 0 ADAERL CC1C[C@@H](C(=O)[O-])C[C@H](C(=O)[O-])C1 345863 342934759 /nfs/dbraw/zinc/93/47/59/342934759.db2.gz IYYYUENXJNWGJV-RNFRBKRXSA-N -2 0 186.207 1.208 10 0 ADAERL CCCCCCOP(=O)([O-])[O-] 2038261 342968206 /nfs/dbraw/zinc/96/82/06/342968206.db2.gz PHNWGDTYCJFUGZ-UHFFFAOYSA-N -2 0 182.156 1.676 10 0 ADAERL CCCCCOP(=O)([O-])[O-] 4792490 342995574 /nfs/dbraw/zinc/99/55/74/342995574.db2.gz NVTPMUHPCAUGCB-UHFFFAOYSA-N -2 0 168.129 1.286 10 0 ADAERL CC(C)[C@@H](CCC(=O)[O-])C(=O)[O-] 5284860 343000627 /nfs/dbraw/zinc/00/06/27/343000627.db2.gz SYJNLRRPPXHVII-ZCFIWIBFSA-N -2 0 174.196 1.208 10 0 ADAERL C[C@H](CC(=O)[O-])CC(C)(C)C(=O)[O-] 6036097 343011551 /nfs/dbraw/zinc/01/15/51/343011551.db2.gz DWFUTNJGNBYHNN-ZCFIWIBFSA-N -2 0 188.223 1.598 10 0 ADAERL C[C@H]1C=C[C@H](C)[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] 13772024 343037453 /nfs/dbraw/zinc/03/74/53/343037453.db2.gz CSNFONFXEJPFQA-RULNZFCNSA-N -2 0 198.218 1.230 10 0 ADAERL CCc1ccccc1P(=O)([O-])[O-] 19910333 343064010 /nfs/dbraw/zinc/06/40/10/343064010.db2.gz HJONNNXQWUWENQ-UHFFFAOYSA-N -2 0 186.147 1.052 10 0 ADAERL C[C@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1 19909445 343064063 /nfs/dbraw/zinc/06/40/63/343064063.db2.gz YWVFNWVZBAWOOY-ACZMJKKPSA-N -2 0 186.207 1.208 10 0 ADAERL O=C([O-])c1cccc([S-])c1[S-] 34742763 343124503 /nfs/dbraw/zinc/12/45/03/343124503.db2.gz CUUWAGAEOZKKCW-UHFFFAOYSA-N -3 0 186.257 1.962 10 0 ADAERL O=C([O-])/C=C/C/C=C/C/C=C/C(=O)[O-] 35051225 343127744 /nfs/dbraw/zinc/12/77/44/343127744.db2.gz FVJMKLPBNYLDAQ-GOUCEJCTSA-N -2 0 196.202 1.604 10 0 ADAERL C[C@H]1CCC(C(=O)[O-])=C(C(=O)[O-])C1 39123105 343202743 /nfs/dbraw/zinc/20/27/43/343202743.db2.gz WJHYLPADRKEKNI-YFKPBYRVSA-N -2 0 184.191 1.272 10 0 ADAERL Cc1ccccc1OP(=O)([O-])[O-] 39189548 343205566 /nfs/dbraw/zinc/20/55/66/343205566.db2.gz HUJOGFUFUMBXPL-UHFFFAOYSA-N -2 0 188.119 1.467 10 0 in-vitro ADAERL C[C@H](CCCCC(=O)[O-])CC(=O)[O-] 39212240 343206495 /nfs/dbraw/zinc/20/64/95/343206495.db2.gz QIOYMVALOOEDDF-SSDOTTSWSA-N -2 0 188.223 1.742 10 0 in-man ADAERL Cc1cccc([S-])c1C(=O)[O-] 39254341 343208400 /nfs/dbraw/zinc/20/84/00/343208400.db2.gz FHEHVVOYZBWOKK-UHFFFAOYSA-N -2 0 168.217 1.982 10 0 ADAERL C[C@H](CCCCC(=O)[O-])C(=O)[O-] 39254607 343208427 /nfs/dbraw/zinc/20/84/27/343208427.db2.gz ANUFAWHRSIJTHW-ZCFIWIBFSA-N -2 0 174.196 1.352 10 0 ADAERL CC(C)c1ncc([S-])c(C(=O)[O-])n1 50364703 343282205 /nfs/dbraw/zinc/28/22/05/343282205.db2.gz FNHFFSQFLOIIRW-UHFFFAOYSA-N -2 0 198.247 1.587 10 0 ADAERL Cc1ccc(C(=O)[O-])c([S-])c1 54554324 343325778 /nfs/dbraw/zinc/32/57/78/343325778.db2.gz YLHGDUPGYDILIK-UHFFFAOYSA-N -2 0 168.217 1.982 10 0 ADAERL Cc1cc(C(=O)[O-])ccc1[S-] 54554321 343325797 /nfs/dbraw/zinc/32/57/97/343325797.db2.gz IGQVXWSQKCATSS-UHFFFAOYSA-N -2 0 168.217 1.982 10 0 ADAERL CCc1cc(C(=O)[O-])cc(C(=O)[O-])c1 59668306 343346556 /nfs/dbraw/zinc/34/65/56/343346556.db2.gz YDSDAFHSGOSAOS-UHFFFAOYSA-N -2 0 194.186 1.645 10 0 ADAERL O=C([O-])c1cc(F)c([S-])c(F)c1 63006642 343396779 /nfs/dbraw/zinc/39/67/79/343396779.db2.gz HJKXNBUTOZBTTH-UHFFFAOYSA-N -2 0 190.170 1.952 10 0 ADAERL CCC(C(=O)[O-])(C(=O)[O-])C(C)(C)C 72267210 343568403 /nfs/dbraw/zinc/56/84/03/343568403.db2.gz SQSAUKYQUHPPTE-UHFFFAOYSA-N -2 0 188.223 1.598 10 0 ADAERL CCc1c(C(=O)[O-])cccc1C(=O)[O-] 78564225 343583111 /nfs/dbraw/zinc/58/31/11/343583111.db2.gz FVDFOPLANFYOJD-UHFFFAOYSA-N -2 0 194.186 1.645 10 0 ADAERL CC(C)(C)CC(C(=O)[O-])C(=O)[O-] 80121208 343591222 /nfs/dbraw/zinc/59/12/22/343591222.db2.gz XJYNAHTZBUSMKO-UHFFFAOYSA-N -2 0 174.196 1.208 10 0 ADAERL O=c1oc2ccccc2c([O-])c1O 112971219 343755950 /nfs/dbraw/zinc/75/59/50/343755950.db2.gz ZFCWURBGTORKKO-UHFFFAOYSA-N -2 0 178.143 1.204 10 0 ADAERL Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1C 113196857 343757090 /nfs/dbraw/zinc/75/70/90/343757090.db2.gz SDAMTPCXBPNEQC-UHFFFAOYSA-N -2 0 194.186 1.700 10 0 ADAERL CCC[C@H](C)C(C(=O)[O-])C(=O)[O-] 114817927 343764862 /nfs/dbraw/zinc/76/48/62/343764862.db2.gz OITPUWHNBIFUJQ-YFKPBYRVSA-N -2 0 174.196 1.208 10 0 ADAERL CCC[C@@H](C)C(C(=O)[O-])C(=O)[O-] 114817930 343764960 /nfs/dbraw/zinc/76/49/60/343764960.db2.gz OITPUWHNBIFUJQ-RXMQYKEDSA-N -2 0 174.196 1.208 10 0 ADAERL CN(C(=O)[O-])c1ccccc1C(=O)[O-] 115109200 343766010 /nfs/dbraw/zinc/76/60/10/343766010.db2.gz ZFOXUSLPVYCCRX-UHFFFAOYSA-N -2 0 195.174 1.499 10 0 ADAERL CC(C)(C)n1[n-]c(C(=O)[O-])cc1=O 118635836 343776011 /nfs/dbraw/zinc/77/60/11/343776011.db2.gz VEBHRACEYOGEMG-UHFFFAOYSA-N -2 0 184.195 1.042 10 0 ADAERL Nc1cc(C(=O)[O-])c(F)cc1[S-] 130268130 343865641 /nfs/dbraw/zinc/86/56/41/343865641.db2.gz DIMBRRZFXASLED-UHFFFAOYSA-N -2 0 187.195 1.395 10 0 ADAERL O=C([O-])c1ccc([S-])c(C(=O)[O-])c1 137247347 343984222 /nfs/dbraw/zinc/98/42/22/343984222.db2.gz GEYGOJBLTAKAFS-UHFFFAOYSA-N -3 0 198.199 1.372 10 0 ADAERL Cc1ccc(C)c(C(=O)[O-])c1C(=O)[O-] 137721500 343986670 /nfs/dbraw/zinc/98/66/70/343986670.db2.gz HJGHNYYPROKZGW-UHFFFAOYSA-N -2 0 194.186 1.700 10 0 ADAERL O=C([O-])c1ccc([S-])c([S-])c1 138921684 343991686 /nfs/dbraw/zinc/99/16/86/343991686.db2.gz PUMLYCMXOUJUDM-UHFFFAOYSA-N -2 0 186.257 1.962 10 0 ADAERL CNc1cc(C(=O)[O-])cc(C(=O)[O-])c1 140573320 344000664 /nfs/dbraw/zinc/00/06/64/344000664.db2.gz MZKRWAVJWVUOCG-UHFFFAOYSA-N -2 0 195.174 1.125 10 0 ADAERL COc1cc(O)c(F)c(C(=O)[O-])c1 148407887 344054287 /nfs/dbraw/zinc/05/42/87/344054287.db2.gz JMRFFMKWICAKRH-UHFFFAOYSA-N -2 0 186.138 1.238 10 0 ADAERL Cc1cc(C(=O)[O-])c(C)c(C(=O)[O-])c1 199776196 344361997 /nfs/dbraw/zinc/36/19/97/344361997.db2.gz SZTSAWSAXHICME-UHFFFAOYSA-N -2 0 194.186 1.700 10 0 ADAERL O=C([O-])c1noc2c(O)cccc12 212788460 344380313 /nfs/dbraw/zinc/38/03/13/344380313.db2.gz XCGFZYCBEYCVQN-UHFFFAOYSA-N -2 0 179.131 1.232 10 0 ADAERL C[C@]1(C(=O)[O-])CCC[C@]1(C)C(=O)[O-] 222895573 344455139 /nfs/dbraw/zinc/45/51/39/344455139.db2.gz IZMOTVGTLGMYQT-RKDXNWHRSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@]1(C(=O)[O-])CCC[C@@]1(C)C(=O)[O-] 222895445 344455184 /nfs/dbraw/zinc/45/51/84/344455184.db2.gz IZMOTVGTLGMYQT-DTORHVGOSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])Cc1ncc(O)cc1Cl 238619368 344815927 /nfs/dbraw/zinc/81/59/27/344815927.db2.gz YFAZJFDWWYUYEX-UHFFFAOYSA-N -2 0 187.582 1.068 10 0 ADAERL O=C([O-])Cc1cc(Cl)ncc1O 238684364 344818898 /nfs/dbraw/zinc/81/88/98/344818898.db2.gz KZXKUZHJCNLJDS-UHFFFAOYSA-N -2 0 187.582 1.068 10 0 ADAERL O=C([O-])Cc1ccc(C(=O)[O-])cc1F 238690235 344819193 /nfs/dbraw/zinc/81/91/93/344819193.db2.gz NVIMKEFYUKVQHI-UHFFFAOYSA-N -2 0 198.149 1.151 10 0 ADAERL O=C([O-])c1c[n-]nc2c(=O)cccc1-2 238697726 344819605 /nfs/dbraw/zinc/81/96/05/344819605.db2.gz XOXICPFRJRCHDS-UHFFFAOYSA-N -2 0 190.158 1.034 10 0 ADAERL OCc1ccc([S-])c([S-])c1 238726834 344822020 /nfs/dbraw/zinc/82/20/20/344822020.db2.gz ZXMGJRXZONSNLH-UHFFFAOYSA-N -2 0 172.274 1.756 10 0 ADAERL O=C([O-])/C=C/c1cccc(O)c1F 306656254 345521911 /nfs/dbraw/zinc/52/19/11/345521911.db2.gz LKJIRBNUVWCGNR-SNAWJCMRSA-N -2 0 182.150 1.629 10 0 ADAERL O=C([O-])Cc1cc(F)cc([O-])c1F 307170964 345863725 /nfs/dbraw/zinc/86/37/25/345863725.db2.gz LEDDWXLBYXKIFX-UHFFFAOYSA-N -2 0 188.129 1.298 10 0 ADAERL O=C([O-])[C@H]1[C@@H]2CCCC[C@@H]2[C@H]1C(=O)[O-] 307199909 345884893 /nfs/dbraw/zinc/88/48/93/345884893.db2.gz BUZDKEQEPREWLV-SOSBWXJGSA-N -2 0 198.218 1.208 10 0 ADAERL O=C([O-])c1ccc(F)c2occ([O-])c12 307229190 345906584 /nfs/dbraw/zinc/90/65/84/345906584.db2.gz LCXJCCPECVBKID-UHFFFAOYSA-N -2 0 196.133 1.099 10 0 ADAERL O=c1cc(O)nc(CC2CCC2)[nH]1 307700961 346192250 /nfs/dbraw/zinc/19/22/50/346192250.db2.gz RCAXTTZBNYQGLT-UHFFFAOYSA-N -2 0 180.207 1.230 10 0 ADAERL CC[P@](=O)([O-])/C(C)=C\C(=O)[O-] 307778016 346228483 /nfs/dbraw/zinc/22/84/83/346228483.db2.gz RZHSSINEDHNUGW-PLNGDYQASA-N -2 0 178.124 1.265 10 0 ADAERL CC(C)=CCC(F)(C(=O)[O-])C(=O)[O-] 585142663 346754363 /nfs/dbraw/zinc/75/43/63/346754363.db2.gz URRADARYIHVHTC-UHFFFAOYSA-N -2 0 190.170 1.220 10 0 ADAERL C[C@@H]1C=C[C@@H](C)[C@@H](C(=O)[O-])[C@H]1C(=O)[O-] 4566531 351331391 /nfs/dbraw/zinc/33/13/91/351331391.db2.gz CSNFONFXEJPFQA-XUTVFYLZSA-N -2 0 198.218 1.230 10 0 ADAERL C[C@@H]1C=C[C@@H](C)[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] 13772017 351372348 /nfs/dbraw/zinc/37/23/48/351372348.db2.gz CSNFONFXEJPFQA-WCTZXXKLSA-N -2 0 198.218 1.230 10 0 ADAERL Oc1ccc([S-])c([S-])c1 39060076 351487116 /nfs/dbraw/zinc/48/71/16/351487116.db2.gz JRLGFONLBNGYDP-UHFFFAOYSA-N -2 0 158.247 1.970 10 0 ADAERL C[C@@H]1CCC(C(=O)[O-])=C(C(=O)[O-])C1 39123104 351494574 /nfs/dbraw/zinc/49/45/74/351494574.db2.gz WJHYLPADRKEKNI-RXMQYKEDSA-N -2 0 184.191 1.272 10 0 ADAERL [O-]C1=NN=C([O-])C1c1ccccc1 101006979 351703007 /nfs/dbraw/zinc/70/30/07/351703007.db2.gz AIZKTZJJFLVPQX-UHFFFAOYSA-N -2 0 176.175 1.488 10 0 ADAERL O=C([O-])c1cc(F)cc(O)c1[S-] 575705815 352891790 /nfs/dbraw/zinc/89/17/90/352891790.db2.gz NZGYSMPIKFMITC-UHFFFAOYSA-N -2 0 188.179 1.518 10 0 ADAERL O=C([O-])c1c(O)ccc([S-])c1F 575705283 352891016 /nfs/dbraw/zinc/89/10/16/352891016.db2.gz HTFFYIMJGLYJRZ-UHFFFAOYSA-N -2 0 188.179 1.518 10 0 ADAERL O=Cc1c(F)cc([O-])cc1[S-] 575703932 352891075 /nfs/dbraw/zinc/89/10/75/352891075.db2.gz QTENUMBAHWBXIR-UHFFFAOYSA-N -2 0 172.180 1.633 10 0 ADAERL O=C([O-])c1c(F)cc(O)cc1[S-] 575705217 352891182 /nfs/dbraw/zinc/89/11/82/352891182.db2.gz GHZGLTFFNSVUBU-UHFFFAOYSA-N -2 0 188.179 1.518 10 0 ADAERL O=C([O-])c1cc([S-])cc(O)c1F 575705024 352891192 /nfs/dbraw/zinc/89/11/92/352891192.db2.gz FCOAAVDVDMAENI-UHFFFAOYSA-N -2 0 188.179 1.518 10 0 ADAERL O=C([O-])c1cc(F)cc([S-])c1O 575705082 352891318 /nfs/dbraw/zinc/89/13/18/352891318.db2.gz FTEFAAPCMBUEJS-UHFFFAOYSA-N -2 0 188.179 1.518 10 0 ADAERL O=C([O-])c1c([S-])ccc(F)c1O 575704870 352891352 /nfs/dbraw/zinc/89/13/52/352891352.db2.gz CONANVWORPTGCJ-UHFFFAOYSA-N -2 0 188.179 1.518 10 0 ADAERL O=C([O-])c1c(O)cc([S-])cc1F 575705322 352891386 /nfs/dbraw/zinc/89/13/86/352891386.db2.gz IJENNNCEEMCESE-UHFFFAOYSA-N -2 0 188.179 1.518 10 0 ADAERL O=C([O-])c1cc([S-])c(O)cc1F 575704943 352891405 /nfs/dbraw/zinc/89/14/05/352891405.db2.gz DDAKYLDZSWTIKK-UHFFFAOYSA-N -2 0 188.179 1.518 10 0 ADAERL O=C([O-])c1c(O)cc(F)cc1[S-] 575705240 352891471 /nfs/dbraw/zinc/89/14/71/352891471.db2.gz GXBZTEOSEKZNJE-UHFFFAOYSA-N -2 0 188.179 1.518 10 0 ADAERL O=C([O-])c1cc([S-])c(F)cc1O 575706500 352891750 /nfs/dbraw/zinc/89/17/50/352891750.db2.gz XSRWQEGMCDNVKB-UHFFFAOYSA-N -2 0 188.179 1.518 10 0 ADAERL O=C([O-])c1ccc([S-])c(O)c1F 575705785 352891764 /nfs/dbraw/zinc/89/17/64/352891764.db2.gz NJJDMHYKZMFXOV-UHFFFAOYSA-N -2 0 188.179 1.518 10 0 ADAERL O=C([O-])c1cc(O)c(F)cc1[S-] 575706054 352891905 /nfs/dbraw/zinc/89/19/05/352891905.db2.gz QRALACSLITVBTH-UHFFFAOYSA-N -2 0 188.179 1.518 10 0 ADAERL O=C([O-])c1ccc([S-])c(F)c1O 575706196 352891937 /nfs/dbraw/zinc/89/19/37/352891937.db2.gz SYUXWAQRDTZSEL-UHFFFAOYSA-N -2 0 188.179 1.518 10 0 ADAERL O=C([O-])c1cc(O)c(F)c([S-])c1 575706169 352892047 /nfs/dbraw/zinc/89/20/47/352892047.db2.gz SIVOPXSAERTPAK-UHFFFAOYSA-N -2 0 188.179 1.518 10 0 ADAERL O=C([O-])c1cc([S-])cc(F)c1O 575705754 352892125 /nfs/dbraw/zinc/89/21/25/352892125.db2.gz MJUMJPPVXQHMPJ-UHFFFAOYSA-N -2 0 188.179 1.518 10 0 ADAERL O=C([O-])c1ccc(F)c(O)c1[S-] 575706454 352892205 /nfs/dbraw/zinc/89/22/05/352892205.db2.gz WCWZJHWLPIVRPF-UHFFFAOYSA-N -2 0 188.179 1.518 10 0 ADAERL O=C([O-])c1cc(O)c([S-])c(F)c1 575706471 352892266 /nfs/dbraw/zinc/89/22/66/352892266.db2.gz WODQHEVGCNYDSR-UHFFFAOYSA-N -2 0 188.179 1.518 10 0 ADAERL C[C@@]1(C(=O)[O-])CC[C@@](C)(C(=O)[O-])C1 75577122 371648499 /nfs/dbraw/zinc/64/84/99/371648499.db2.gz FOJXFBYPGKKIJQ-RKDXNWHRSA-N -2 0 186.207 1.352 10 0 ADAERL O=C([O-])CCCCC1(C(=O)[O-])CC1 113393898 571909811 /nfs/dbraw/zinc/90/98/11/571909811.db2.gz JQQGMVRYBFSYBR-UHFFFAOYSA-N -2 0 186.207 1.496 10 0 ADAERL CC[C@@]1(C(=O)[O-])CC[C@H](C(=O)[O-])C1 238307269 573212714 /nfs/dbraw/zinc/21/27/14/573212714.db2.gz CDMHBSUYVSJMER-IMTBSYHQSA-N -2 0 186.207 1.352 10 0 ADAERL CC[C@]1(C(=O)[O-])C=C(C(=O)[O-])CCC1 238306913 573212854 /nfs/dbraw/zinc/21/28/54/573212854.db2.gz MZAYOOCUHYCGAA-SNVBAGLBSA-N -2 0 198.218 1.662 10 0 ADAERL Cc1cc(C(=O)[O-])c(F)cc1C(=O)[O-] 116122913 573247536 /nfs/dbraw/zinc/24/75/36/573247536.db2.gz QZHLPHCAKBZZFU-UHFFFAOYSA-N -2 0 198.149 1.531 10 0 ADAERL C/C=C1\C=CC[C@H](C(=O)[O-])[C@H]1C(=O)[O-] 308339700 573273530 /nfs/dbraw/zinc/27/35/30/573273530.db2.gz HHOQMPIYYQPWJF-VSSAVIFKSA-N -2 0 196.202 1.294 10 0 ADAERL O=C([O-])/C=C\[C@@H]1CCCC[C@H]1C(=O)[O-] 308349000 573328755 /nfs/dbraw/zinc/32/87/55/573328755.db2.gz ZNHLADNZOAEKEY-HFFNOEQQSA-N -2 0 198.218 1.518 10 0 ADAERL O=C([O-])/C=C\[C@@H]1CCCC[C@@H]1C(=O)[O-] 308349002 573329821 /nfs/dbraw/zinc/32/98/21/573329821.db2.gz ZNHLADNZOAEKEY-WXSHZEGDSA-N -2 0 198.218 1.518 10 0 ADAERL Cc1c(O)ccc(C(=O)C(=O)[O-])c1C 258014285 573370588 /nfs/dbraw/zinc/37/05/88/573370588.db2.gz HRGHJNPZODKULK-UHFFFAOYSA-N -2 0 194.186 1.276 10 0 ADAERL CCc1[n-]n(C(C)C)c(=O)c1C(=O)[O-] 258013862 573388737 /nfs/dbraw/zinc/38/87/37/573388737.db2.gz RAYITZSRIAWRET-UHFFFAOYSA-N -2 0 198.222 1.430 10 0 ADAERL COc1cccc([S-])c1CC(=O)[O-] 238386282 573396458 /nfs/dbraw/zinc/39/64/58/573396458.db2.gz NPOQOCJFDACCMZ-UHFFFAOYSA-N -2 0 198.243 1.611 10 0 ADAERL COc1ccc(CC(=O)[O-])c([S-])c1 238382374 573412676 /nfs/dbraw/zinc/41/26/76/573412676.db2.gz CFRZITWYSIGULX-UHFFFAOYSA-N -2 0 198.243 1.611 10 0 ADAERL C[C@]1(C(=O)[O-])C=CC=C[C@]1(C)C(=O)[O-] 118697534 573419378 /nfs/dbraw/zinc/41/93/78/573419378.db2.gz RRZLSYQXSYWRDG-NXEZZACHSA-N -2 0 196.202 1.294 10 0 ADAERL C[C@@]1(C(=O)[O-])C=CC=C[C@@]1(C)C(=O)[O-] 118697532 573419731 /nfs/dbraw/zinc/41/97/31/573419731.db2.gz RRZLSYQXSYWRDG-UWVGGRQHSA-N -2 0 196.202 1.294 10 0 ADAERL CC(C)[C@@]1(C(=O)[O-])C[C@H]1CC(=O)[O-] 238200496 573425035 /nfs/dbraw/zinc/42/50/35/573425035.db2.gz OGXPLNZVWFHKEX-MUWHJKNJSA-N -2 0 186.207 1.208 10 0 ADAERL COc1cc([O-])c(N=O)c([O-])c1C=O 238392329 573427830 /nfs/dbraw/zinc/42/78/30/573427830.db2.gz ULLQNCMEEDWJBY-UHFFFAOYSA-N -2 0 197.146 1.317 10 0 ADAERL CC1(C)[C@H](CCC(=O)[O-])[C@H]1C(=O)[O-] 238234254 573474654 /nfs/dbraw/zinc/47/46/54/573474654.db2.gz UGWAXNVZUMJCFG-VDTYLAMSSA-N -2 0 186.207 1.208 10 0 ADAERL Cc1ccc(F)c(C(=O)C(=O)[O-])c1[O-] 258047700 573500011 /nfs/dbraw/zinc/50/00/11/573500011.db2.gz KIFRRAZNZMQZDW-UHFFFAOYSA-N -2 0 198.149 1.107 10 0 ADAERL CC1=C(C(=O)[O-])C[C@@H](C)[C@H]1C(=O)[O-] 238418225 573500324 /nfs/dbraw/zinc/50/03/24/573500324.db2.gz USVVRQXESZJDMM-CLZZGJSISA-N -2 0 184.191 1.128 10 0 ADAERL Cc1oc([C@@H](C)C(=O)[O-])cc1C(=O)[O-] 238424549 573519571 /nfs/dbraw/zinc/51/95/71/573519571.db2.gz CLQQQZGSAQLNFR-SCSAIBSYSA-N -2 0 198.174 1.474 10 0 ADAERL C[C@H](C(=O)[O-])[C@@H]1CC[C@@H](C(=O)[O-])C1 238431263 573538200 /nfs/dbraw/zinc/53/82/00/573538200.db2.gz VWNXNFXXVKDGRL-RRKCRQDMSA-N -2 0 186.207 1.208 10 0 ADAERL C[C@H]1C(C(=O)[O-])=CC[C@@]1(C)C(=O)[O-] 238438380 573555397 /nfs/dbraw/zinc/55/53/97/573555397.db2.gz JXDMNPCFCHPPKV-SSDLBLMSSA-N -2 0 184.191 1.128 10 0 ADAERL O=C([O-])[C@H]1CC=C(F)C[C@@H]1C(=O)[O-] 145136108 573560328 /nfs/dbraw/zinc/56/03/28/573560328.db2.gz WHKSDSRZFBQQPM-WDSKDSINSA-N -2 0 188.154 1.035 10 0 ADAERL O=C([O-])[C@@H]1CC=C(F)C[C@H]1C(=O)[O-] 145135909 573560382 /nfs/dbraw/zinc/56/03/82/573560382.db2.gz WHKSDSRZFBQQPM-PHDIDXHHSA-N -2 0 188.154 1.035 10 0 ADAERL C[C@]1(C(=O)[O-])CC2(CC2)[C@@]1(C)C(=O)[O-] 238445709 573586435 /nfs/dbraw/zinc/58/64/35/573586435.db2.gz GRHWZSMMTIVXTN-BDAKNGLRSA-N -2 0 198.218 1.352 10 0 ADAERL C[C@]1(C(=O)[O-])CC2(CC2)[C@]1(C)C(=O)[O-] 238445743 573592157 /nfs/dbraw/zinc/59/21/57/573592157.db2.gz GRHWZSMMTIVXTN-RKDXNWHRSA-N -2 0 198.218 1.352 10 0 ADAERL C[C@H]1CC(C(=O)[O-])=C[C@@H](C(=O)[O-])C1 238447980 573607147 /nfs/dbraw/zinc/60/71/47/573607147.db2.gz JZFDLWHSPVQXIY-RITPCOANSA-N -2 0 184.191 1.128 10 0 ADAERL C[C@@]1(C(=O)[O-])[C@H]2CC(C(=O)[O-])=CC[C@H]21 238447883 573609997 /nfs/dbraw/zinc/60/99/97/573609997.db2.gz OBJIGXYDMDDASZ-FWWHASMVSA-N -2 0 196.202 1.128 10 0 ADAERL C[C@H]1CC[C@](CC(=O)[O-])(C(=O)[O-])C1 238451997 573622379 /nfs/dbraw/zinc/62/23/79/573622379.db2.gz UXUAAHBSVKSYEQ-RCOVLWMOSA-N -2 0 186.207 1.352 10 0 ADAERL CC[C@H]1CCCC1(C(=O)[O-])C(=O)[O-] 75577112 573628933 /nfs/dbraw/zinc/62/89/33/573628933.db2.gz KERIWOROQJTGDP-LURJTMIESA-N -2 0 186.207 1.352 10 0 ADAERL C[C@]1(C(=O)[O-])CCC[C@H]1CC(=O)[O-] 75577083 573629049 /nfs/dbraw/zinc/62/90/49/573629049.db2.gz QNVRSHMVJQTIQB-RCOVLWMOSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@@]12C[C@@H](C[C@@H]1C(=O)[O-])[C@@]2(C)C(=O)[O-] 238453582 573629077 /nfs/dbraw/zinc/62/90/77/573629077.db2.gz XIOCPSHMRNDZEH-QLSQZMLOSA-N -2 0 198.218 1.208 10 0 ADAERL CCc1ccnc(C(=O)[O-])c1[S-] 75576268 573629106 /nfs/dbraw/zinc/62/91/06/573629106.db2.gz DEPAJPIYJHAHTJ-UHFFFAOYSA-N -2 0 183.232 1.631 10 0 ADAERL C[C@@]1(C(=O)[O-])CC=C(C(=O)[O-])CC1 75576461 573629501 /nfs/dbraw/zinc/62/95/01/573629501.db2.gz DDKSIQZJSMFSEO-SECBINFHSA-N -2 0 184.191 1.272 10 0 ADAERL C[C@]1(C(=O)[O-])CC[C@H](CC(=O)[O-])C1 238460922 573638202 /nfs/dbraw/zinc/63/82/02/573638202.db2.gz HJSNYRSQJBMXEZ-MUWHJKNJSA-N -2 0 186.207 1.352 10 0 ADAERL C[C@]1(C(=O)[O-])CC=CC[C@H]1CC(=O)[O-] 238458098 573655885 /nfs/dbraw/zinc/65/58/85/573655885.db2.gz JQSUAXOEAXINKL-XVKPBYJWSA-N -2 0 198.218 1.518 10 0 ADAERL C[C@H]1CC=C[C@@H](C)C1(C(=O)[O-])C(=O)[O-] 238471104 573656530 /nfs/dbraw/zinc/65/65/30/573656530.db2.gz ZLIRXGDEVPRNKF-RQJHMYQMSA-N -2 0 198.218 1.374 10 0 ADAERL O=Cc1ccc([O-])cc1CCC(=O)[O-] 258090689 573679452 /nfs/dbraw/zinc/67/94/52/573679452.db2.gz NXRFXXDVPBOALN-UHFFFAOYSA-N -2 0 194.186 1.222 10 0 ADAERL C[C@]1(CC(=O)[O-])CCCC=C1C(=O)[O-] 238469285 573682071 /nfs/dbraw/zinc/68/20/71/573682071.db2.gz QJJDNWTVTVSRPR-SNVBAGLBSA-N -2 0 198.218 1.662 10 0 ADAERL C[C@]1(CC(=O)[O-])CCC[C@H]1C(=O)[O-] 238469383 573682636 /nfs/dbraw/zinc/68/26/36/573682636.db2.gz AJHJFDNIHHEDQR-IMTBSYHQSA-N -2 0 186.207 1.352 10 0 ADAERL [O-]C1=NN=C([O-])C1c1ccco1 258885555 573697266 /nfs/dbraw/zinc/69/72/66/573697266.db2.gz SZZKWSYONBYAIZ-UHFFFAOYSA-N -2 0 166.136 1.081 10 0 ADAERL CCn1[n-]c(C(C)C)c(C(=O)[O-])c1=O 258112808 573731714 /nfs/dbraw/zinc/73/17/14/573731714.db2.gz YXDUXNQJVSZSGY-UHFFFAOYSA-N -2 0 198.222 1.430 10 0 ADAERL Cc1ccc([O-])c(C(=O)C(=O)[O-])c1F 258116008 573746362 /nfs/dbraw/zinc/74/63/62/573746362.db2.gz QBVOSSOCQWCMOO-UHFFFAOYSA-N -2 0 198.149 1.107 10 0 ADAERL Cc1cc([S-])c(CC(=O)[O-])cc1O 238503620 573781931 /nfs/dbraw/zinc/78/19/31/573781931.db2.gz VIVAGNHYKZYBOE-UHFFFAOYSA-N -2 0 198.243 1.616 10 0 ADAERL CC(C)C1CC(C(=O)[O-])(C(=O)[O-])C1 238112795 573782524 /nfs/dbraw/zinc/78/25/24/573782524.db2.gz DBSGWZHAARCNIM-UHFFFAOYSA-N -2 0 186.207 1.208 10 0 ADAERL Cc1cc([S-])cc(C(=O)[O-])c1O 238504066 573782643 /nfs/dbraw/zinc/78/26/43/573782643.db2.gz IAHCMOLSQDJIGB-UHFFFAOYSA-N -2 0 184.216 1.688 10 0 ADAERL Cc1cc([S-])ccc1CC(=O)[O-] 238504449 573787410 /nfs/dbraw/zinc/78/74/10/573787410.db2.gz YRLKKYGFSHGTRE-UHFFFAOYSA-N -2 0 182.244 1.911 10 0 ADAERL Cc1ccc(O)c(C(=O)[O-])c1C(=O)[O-] 238522825 573814057 /nfs/dbraw/zinc/81/40/57/573814057.db2.gz OERODBRGWDPAPM-UHFFFAOYSA-N -2 0 196.158 1.097 10 0 ADAERL O=C([O-])C1C[C@@H]2CC[C@H](C1)C2C(=O)[O-] 258145203 573814370 /nfs/dbraw/zinc/81/43/70/573814370.db2.gz RJGHZMGOGXOWJC-XEDAXZNXSA-N -2 0 198.218 1.208 10 0 ADAERL Cc1cccc([S-])c1CC(=O)[O-] 238540444 573864995 /nfs/dbraw/zinc/86/49/95/573864995.db2.gz AURJAXCYEBXJOX-UHFFFAOYSA-N -2 0 182.244 1.911 10 0 ADAERL Cc1cc(F)c(C(=O)[O-])cc1C(=O)[O-] 258171125 573878441 /nfs/dbraw/zinc/87/84/41/573878441.db2.gz VVNVDICOJGKADH-UHFFFAOYSA-N -2 0 198.149 1.531 10 0 ADAERL CC1=C(C(=O)[O-])C[C@@H](C(=O)[O-])C1(C)C 238191023 573903032 /nfs/dbraw/zinc/90/30/32/573903032.db2.gz PRDQPXNBWPLSFG-ZETCQYMHSA-N -2 0 198.218 1.518 10 0 ADAERL CC1=C(C)CC(C(=O)[O-])(C(=O)[O-])CC1 238195853 573915224 /nfs/dbraw/zinc/91/52/24/573915224.db2.gz HABLXSIARTVRAX-UHFFFAOYSA-N -2 0 198.218 1.662 10 0 ADAERL CC1(C)[C@@H](C(=O)[O-])C=C[C@]1(C)C(=O)[O-] 238201002 573940513 /nfs/dbraw/zinc/94/05/13/573940513.db2.gz LWDUIEHJVOKINF-LHLIQPBNSA-N -2 0 198.218 1.374 10 0 ADAERL CC1=C(C)[C@@](C)(C(=O)[O-])[C@]1(C)C(=O)[O-] 238201162 573940942 /nfs/dbraw/zinc/94/09/42/573940942.db2.gz HGYQMCKWJZRIIU-UWVGGRQHSA-N -2 0 198.218 1.518 10 0 ADAERL Cc1ccc(C(C(=O)[O-])C(=O)[O-])cc1 104406128 573976845 /nfs/dbraw/zinc/97/68/45/573976845.db2.gz YBGWWWXIGWPOGV-UHFFFAOYSA-N -2 0 194.186 1.864 10 0 ADAERL CC1(C)C=C(C(=O)[O-])C[C@@H]1C(=O)[O-] 238234841 573995919 /nfs/dbraw/zinc/99/59/19/573995919.db2.gz JSMPKFCYEDTWDW-ZCFIWIBFSA-N -2 0 184.191 1.128 10 0 ADAERL CCC1=C(C(=O)[O-])[C@H](C(=O)[O-])[C@H]1C 238235342 573995963 /nfs/dbraw/zinc/99/59/63/573995963.db2.gz MTRDRFHVUSPMQS-UJURSFKZSA-N -2 0 184.191 1.128 10 0 ADAERL Nc1cc([S-])ccc1[S-] 113030373 574044253 /nfs/dbraw/zinc/04/42/53/574044253.db2.gz OZQNQAUADAHLNE-UHFFFAOYSA-N -2 0 157.263 1.846 10 0 ADAERL Nc1cc([S-])cc([S-])c1 113031087 574044604 /nfs/dbraw/zinc/04/46/04/574044604.db2.gz OFZHCBVUBCMWNQ-UHFFFAOYSA-N -2 0 157.263 1.846 10 0 ADAERL C[C@H]1C[C@H](C(=O)[O-])C[C@H](C(=O)[O-])C1 248099040 525196517 /nfs/dbraw/zinc/19/65/17/525196517.db2.gz IYYYUENXJNWGJV-POBXSPIYSA-N -2 0 186.207 1.208 10 0 ADAERL