smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C=C(\NC(=O)[C@H]1CC1(Cl)Cl)C(=O)[O-] ZINC000026026808 187255215 /nfs/dbraw/zinc/25/52/15/187255215.db2.gz ATKJWBYYZNCOOO-PLSQTASKSA-N -1 0 238.070 1.285 1 0 BDAFRM O=C([O-])c1nc(-c2cccs2)ncc1O ZINC000028365730 187255672 /nfs/dbraw/zinc/25/56/72/187255672.db2.gz IQXZATQXBCZDIZ-UHFFFAOYSA-N -1 0 222.225 1.609 1 0 BDAFRM CC(C)(Oc1ccc(CCO)cc1)C(=O)[O-] ZINC000095559972 187287773 /nfs/dbraw/zinc/28/77/73/187287773.db2.gz FXJUEABMXGETGQ-UHFFFAOYSA-N -1 0 224.256 1.463 1 0 BDAFRM Cc1ccc(COC(=O)/C=C/C(=O)[O-])cc1 ZINC000071331647 178643528 /nfs/dbraw/zinc/64/35/28/178643528.db2.gz DNJQGUOLYOTCFN-VOTSOKGWSA-N -1 0 220.224 1.679 1 0 BDAFRM O=C([O-])c1ccc2c(c1)N1C(=O)C[C@@H]1C[C@H]2F ZINC000027208458 182572068 /nfs/dbraw/zinc/57/20/68/182572068.db2.gz VFHYJAZQZSRGAA-IONNQARKSA-N -1 0 235.214 1.904 1 0 BDAFRM O=C([O-])c1ccc2nc3n(c(=O)c2c1)CCC3 ZINC000029323521 182573645 /nfs/dbraw/zinc/57/36/45/182573645.db2.gz LPAJQOLSVNTQIV-UHFFFAOYSA-N -1 0 230.223 1.041 1 0 BDAFRM O=c1cc[nH]c2c(Cl)c3nnn([O-])c3cc12 ZINC000102926832 183318721 /nfs/dbraw/zinc/31/87/21/183318721.db2.gz BMOUNMBHBXOIAP-UHFFFAOYSA-N -1 0 236.618 1.104 1 0 BDAFRM C/C=C(\NC(=O)[C@H]1C[C@]1(C)C(C)C)C(=O)[O-] ZINC000026026103 187254598 /nfs/dbraw/zinc/25/45/98/187254598.db2.gz KKCBZCHLCHUXCW-PZNOLAKYSA-N -1 0 225.288 1.773 1 0 BDAFRM O=C([O-])C=Cc1cc(=O)[nH]nc1-c1ccccc1 ZINC000028825794 182411287 /nfs/dbraw/zinc/41/12/87/182411287.db2.gz JRINJUNYOIXSAG-VOTSOKGWSA-N -1 0 242.234 1.947 1 0 BDAFRM O=C([O-])c1ccc2nc3cscc3c(=O)n2c1 ZINC000027625860 182573200 /nfs/dbraw/zinc/57/32/00/182573200.db2.gz GGJRXIREFMSUCJ-UHFFFAOYSA-N -1 0 246.247 1.607 1 0 BDAFRM [O-][C@@]1(C(F)(F)F)OCCN=C1C(F)(F)F ZINC000005848250 183215043 /nfs/dbraw/zinc/21/50/43/183215043.db2.gz SMFZFARVMLAUFM-SCSAIBSYSA-N -1 0 237.099 1.271 1 0 BDAFRM COC1=CC(=O)O[C@@H](/C=C/C=C/C(=O)[O-])[C@@H]1C ZINC000040833761 174012967 /nfs/dbraw/zinc/01/29/67/174012967.db2.gz RYQIMODQTXAVCQ-NYDMHHSESA-N -1 0 238.239 1.275 1 0 BDAFRM COc1ccc2c(ccc(=O)n2[C@H](C)C(=O)[O-])c1 ZINC000026162505 175222505 /nfs/dbraw/zinc/22/25/05/175222505.db2.gz AFCUBLMYLLXMRI-MRVPVSSYSA-N -1 0 247.250 1.656 1 0 BDAFRM CCCCC[C@H]1CC[C@@H](C(=O)[O-])C(=O)O1 ZINC000095618079 571797121 /nfs/dbraw/zinc/79/71/21/571797121.db2.gz UYZBRJHRPDMUHS-IUCAKERBSA-N -1 0 214.261 1.973 1 0 endogenous,in-man BDAFRM O=CNC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069488777 574416508 /nfs/dbraw/zinc/41/65/08/574416508.db2.gz SIXLPWNLYXQHIG-UHFFFAOYSA-N -1 0 232.239 1.742 1 0 endogenous,in-vitro BDAFRM COCc1c(COC(C)=O)cnc(C)c1O ZINC000014684235 187242760 /nfs/dbraw/zinc/24/27/60/187242760.db2.gz SCOIRJZWENYYBB-UHFFFAOYSA-N -1 0 225.244 1.305 1 0 BDAFRM O=C([O-])/C=C/C(=O)Oc1ccc(Cl)cc1 ZINC000006093102 187363487 /nfs/dbraw/zinc/36/34/87/187363487.db2.gz ZQAHOENZMFACFJ-AATRIKPKSA-N -1 0 226.615 1.886 1 0 in-vitro BDAFRM Cc1ccccc1CNC(=O)CC(=O)C(=O)[O-] ZINC000101112741 179277086 /nfs/dbraw/zinc/27/70/86/179277086.db2.gz DZSCTNNUMXVLBC-POHAHGRESA-N -1 0 235.239 1.138 1 0 BDAFRM O=C([O-])c1ccc([C@H](O)c2ccccc2)cn1 ZINC000014828711 187906419 /nfs/dbraw/zinc/90/64/19/187906419.db2.gz BMTGCDDXYNEVRV-GFCCVEGCSA-N -1 0 229.235 1.862 1 0 BDAFRM O=S(=O)([O-])CCCCCN(Cl)Cl ZINC000040827768 182901603 /nfs/dbraw/zinc/90/16/03/182901603.db2.gz DQCPDJRLMXOKTC-UHFFFAOYSA-N -1 0 236.120 1.654 1 0 BDAFRM O=c1[n-]nnn1Cc1ccc2ccccc2c1 ZINC000027704142 183310209 /nfs/dbraw/zinc/31/02/09/183310209.db2.gz MCYAIHOOYVBLRO-UHFFFAOYSA-N -1 0 226.239 1.580 1 0 BDAFRM CC[C@H](C)OC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000017211204 171351608 /nfs/dbraw/zinc/35/16/08/171351608.db2.gz WZTMXURDBJHVLQ-CVPUBMOQSA-N -1 0 242.271 1.206 1 0 BDAFRM CNC(=O)c1[nH]c(-c2ccccc2)nc1C(=O)[O-] ZINC000064527016 173309312 /nfs/dbraw/zinc/30/93/12/173309312.db2.gz WSDXLTVPUSBKGY-UHFFFAOYSA-N -1 0 245.238 1.135 1 0 BDAFRM COc1ccccc1COC(=O)/C=C/C(=O)[O-] ZINC000071333066 175331852 /nfs/dbraw/zinc/33/18/52/175331852.db2.gz UVIACBRFCOBSJM-VOTSOKGWSA-N -1 0 236.223 1.379 1 0 BDAFRM C[C@@H]1CC(=O)c2c(CC(=O)[O-])cc(O)cc2O1 ZINC000013461956 176050783 /nfs/dbraw/zinc/05/07/83/176050783.db2.gz MONKQYHCNQSQHL-ZCFIWIBFSA-N -1 0 236.223 1.373 1 0 endogenous,in-man BDAFRM C[C@H]1CC[C@H]([S@](=O)CCC(=O)[O-])CC1 ZINC000100936616 176215576 /nfs/dbraw/zinc/21/55/76/176215576.db2.gz PKFPHKJAKOXTGE-QIBSRJKCSA-N -1 0 218.318 1.789 1 0 BDAFRM CCCC[C@H]1CC[C@@H](C(=O)[O-])C(=O)O1 ZINC000095618099 571797244 /nfs/dbraw/zinc/79/72/44/571797244.db2.gz AVHURGYCHVYRHG-YUMQZZPRSA-N -1 0 200.234 1.583 1 0 endogenous,in-man BDAFRM O=c1ncnc2n(Cc3ccccc3)[n-]cc1-2 ZINC000100493887 183011526 /nfs/dbraw/zinc/01/15/26/183011526.db2.gz FIGPHRHREHSCRO-UHFFFAOYSA-N -1 0 226.239 1.120 3 0 BDAFRM [O-][C@]1(C(F)(F)F)OCCN=C1C(F)(F)F ZINC000001656952 183250445 /nfs/dbraw/zinc/25/04/45/183250445.db2.gz SMFZFARVMLAUFM-BYPYZUCNSA-N -1 0 237.099 1.271 1 0 BDAFRM CC1=C(C(=O)[O-])[C@@H](c2cccc(O)c2)NC(=O)N1 ZINC000073310049 168080833 /nfs/dbraw/zinc/08/08/33/168080833.db2.gz USZDHKPXXBJSKZ-SNVBAGLBSA-N -1 0 248.238 1.105 1 0 BDAFRM C[C@H]1CC[C@H]([S@@](=O)CCC(=O)[O-])CC1 ZINC000100936614 176215439 /nfs/dbraw/zinc/21/54/39/176215439.db2.gz PKFPHKJAKOXTGE-TVLCNXBWSA-N -1 0 218.318 1.789 1 0 BDAFRM CCCC[C@@H]1CC[C@@H](C(=O)[O-])C(=O)O1 ZINC000095618098 571797165 /nfs/dbraw/zinc/79/71/65/571797165.db2.gz AVHURGYCHVYRHG-SFYZADRCSA-N -1 0 200.234 1.583 1 0 endogenous,in-man BDAFRM CC(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000069488614 574416450 /nfs/dbraw/zinc/41/64/50/574416450.db2.gz CCJGEHZZDAKLJV-UHFFFAOYSA-N -1 0 207.229 1.650 1 0 endogenous,in-vitro BDAFRM Cc1cc(F)c2[n-]cc(-c3nn[nH]n3)c(=O)c2c1 ZINC000095331949 178075475 /nfs/dbraw/zinc/07/54/75/178075475.db2.gz JKBVRVGPNXNCIW-UHFFFAOYSA-N -1 0 245.217 1.156 1 0 BDAFRM C/C=C1/C(=O)N2C(C(=O)[O-])=C3CCCC[C@H]3[C@@H]12 ZINC000028105439 187255642 /nfs/dbraw/zinc/25/56/42/187255642.db2.gz CIJAZLWHLDAZJS-XOLYRZIUSA-N -1 0 233.267 1.686 1 0 BDAFRM O=C([O-])C1=C(c2ccccc2)C[C@@H]2CC(=O)N12 ZINC000027992779 182427124 /nfs/dbraw/zinc/42/71/24/182427124.db2.gz MAAVBKKKQNTGQQ-SECBINFHSA-N -1 0 229.235 1.487 1 0 BDAFRM CC(C)CNC(=O)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2 ZINC000071792711 166997096 /nfs/dbraw/zinc/99/70/96/166997096.db2.gz MQZLINDXEIXGOM-VPOLOUISSA-N -1 0 237.299 1.282 1 0 BDAFRM COc1ccc2c(ccc(=O)n2CC(=O)[O-])c1 ZINC000026168033 175223119 /nfs/dbraw/zinc/22/31/19/175223119.db2.gz CHNXZDVEGNIZLG-UHFFFAOYSA-N -1 0 233.223 1.095 1 0 in-vivo BDAFRM COc1cccc(COC(=O)/C=C/C(=O)[O-])c1 ZINC000071335268 175269921 /nfs/dbraw/zinc/26/99/21/175269921.db2.gz OYJJRAOWTAYZOD-AATRIKPKSA-N -1 0 236.223 1.379 1 0 BDAFRM C[C@H]([NH3+])[C@@H](CCCCCC(=O)[O-])NC(=O)[O-] ZINC000002046976 176765083 /nfs/dbraw/zinc/76/50/83/176765083.db2.gz OQNJZSIPDMTUAJ-JGVFFNPUSA-N -1 0 232.280 1.005 1 0 in-vivo BDAFRM C[C@H](Oc1ccc(Cn2ccnc2)cc1)C(=O)[O-] ZINC000036242031 177022508 /nfs/dbraw/zinc/02/25/08/177022508.db2.gz NWCMVIZBXFTGLL-JTQLQIEISA-N -1 0 246.266 1.783 1 0 BDAFRM C[C@H]1CCC[C@H](O)[C@@]1(O)/C=C/C=C\C(=O)[O-] ZINC000038143416 177138638 /nfs/dbraw/zinc/13/86/38/177138638.db2.gz WPZCTIBOIWNTSQ-GQOJSEDHSA-N -1 0 226.272 1.095 1 0 BDAFRM CCC([O-])=C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O ZINC000014764778 574413653 /nfs/dbraw/zinc/41/36/53/574413653.db2.gz IZVWNTVILPFEDY-UHFFFAOYSA-N -1 0 238.283 1.355 1 0 endogenous,in-man BDAFRM CCCCC[C@@H]1CC[C@H](C(=O)[O-])C(=O)O1 ZINC000095618076 571797176 /nfs/dbraw/zinc/79/71/76/571797176.db2.gz UYZBRJHRPDMUHS-RKDXNWHRSA-N -1 0 214.261 1.973 1 0 endogenous,in-man BDAFRM C/C=C(\NC(=O)C[C@@H](C)CCOC)C(=O)[O-] ZINC000026027700 187254777 /nfs/dbraw/zinc/25/47/77/187254777.db2.gz JCAUQKQYXWAWQZ-ZKUGPGMGSA-N -1 0 229.276 1.154 1 0 BDAFRM C/C=C(\NC(=O)CC[C@H]1CCCO1)C(=O)[O-] ZINC000026025094 187254842 /nfs/dbraw/zinc/25/48/42/187254842.db2.gz KBLXLJAJIBJVIN-HFMOYCKXSA-N -1 0 227.260 1.050 1 0 BDAFRM C/C(=C/c1ccc(Cn2ccnc2)n1C)C(=O)[O-] ZINC000027995328 187255897 /nfs/dbraw/zinc/25/58/97/187255897.db2.gz MAZDPXWMWGESBD-YFHOEESVSA-N -1 0 245.282 1.758 1 0 BDAFRM O=C([O-])[C@@H]1CCc2cc3c(cc21)C(=O)CC3 ZINC000005955520 182755651 /nfs/dbraw/zinc/75/56/51/182755651.db2.gz XADQZDDCJNESEW-SECBINFHSA-N -1 0 216.236 1.930 1 0 BDAFRM S=C([S-])N(c1c[nH]cn1)c1c[nH]cn1 ZINC000066065891 183312405 /nfs/dbraw/zinc/31/24/05/183312405.db2.gz SYDKABSSGMUGSU-UHFFFAOYSA-N -1 0 225.302 1.486 1 0 BDAFRM CCc1nc2c(c(=O)[nH]1)Cc1ccccc1N2 ZINC000025970871 172008360 /nfs/dbraw/zinc/00/83/60/172008360.db2.gz RKNIWFVSGHMSHJ-UHFFFAOYSA-N -1 0 227.267 1.980 1 0 BDAFRM COC1=CC(=O)O[C@@H](/C=C/C=C/C(=O)[O-])[C@H]1C ZINC000040833759 174013239 /nfs/dbraw/zinc/01/32/39/174013239.db2.gz RYQIMODQTXAVCQ-OAXPNDLJSA-N -1 0 238.239 1.275 1 0 BDAFRM C[C@@H](Oc1ccc(Cn2ccnc2)cc1)C(=O)[O-] ZINC000036242033 176004093 /nfs/dbraw/zinc/00/40/93/176004093.db2.gz NWCMVIZBXFTGLL-SNVBAGLBSA-N -1 0 246.266 1.783 1 0 BDAFRM COc1c(=O)[nH]c2c(O)cccc2c1OC ZINC000043170562 560085603 /nfs/dbraw/zinc/08/56/03/560085603.db2.gz GGHDZCVRYSXWSM-UHFFFAOYSA-N -1 0 221.212 1.251 1 0 biogenic,in-vitro BDAFRM CC(C)CNC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)[O-] ZINC000232601795 581093813 /nfs/dbraw/zinc/09/38/13/581093813.db2.gz MQZLINDXEIXGOM-ZRUFSTJUSA-N -1 0 237.299 1.282 1 0 BDAFRM CCCCCCC(=O)C(=O)NCCCC(=O)[O-] ZINC000013580790 187251404 /nfs/dbraw/zinc/25/14/04/187251404.db2.gz LNHBXBLQLBLBQH-UHFFFAOYSA-N -1 0 243.303 1.507 1 0 BDAFRM C/C=C(\NC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)C(=O)[O-] ZINC000026024643 187254743 /nfs/dbraw/zinc/25/47/43/187254743.db2.gz SWGMLGXCHFCRAX-PQPGLISVSA-N -1 0 237.299 1.917 1 0 BDAFRM C[P@](=O)([O-])c1ccc2c(N)nccc2c1 ZINC000028391222 187255514 /nfs/dbraw/zinc/25/55/14/187255514.db2.gz MINMGWKCMNLKCV-UHFFFAOYSA-N -1 0 222.184 1.343 1 0 BDAFRM C/C(=C\c1ccc(Cn2ccnc2)[nH]1)C(=O)[O-] ZINC000027989840 187255720 /nfs/dbraw/zinc/25/57/20/187255720.db2.gz MZMXUGVOKQXAHS-RMKNXTFCSA-N -1 0 231.255 1.747 1 0 BDAFRM C/C(=C1/NC(=S)NC1=O)c1ccc(F)cc1 ZINC000102950905 187291350 /nfs/dbraw/zinc/29/13/50/187291350.db2.gz XIBHHSKRZRVSRC-TWGQIWQCSA-N -1 0 236.271 1.561 1 0 BDAFRM O=C([O-])C1=NN2C(=O)Nc3ccccc3[C@H]2C1 ZINC000013472598 182427836 /nfs/dbraw/zinc/42/78/36/182427836.db2.gz WVASWHNMKDOZPG-SECBINFHSA-N -1 0 231.211 1.420 1 0 BDAFRM O=C([O-])C(=O)Nc1nc(-c2ccncc2)cs1 ZINC000040504698 182421313 /nfs/dbraw/zinc/42/13/13/182421313.db2.gz MYWIXZBXIPHOEC-UHFFFAOYSA-N -1 0 249.251 1.228 1 0 BDAFRM CCOC(=O)c1c[n-]n(-c2ccc(C)cc2)c1=O ZINC000103672450 170289681 /nfs/dbraw/zinc/28/96/81/170289681.db2.gz OBTHDFHLSRRJAW-UHFFFAOYSA-N -1 0 246.266 1.651 3 0 BDAFRM CCOC(=O)c1nc(=O)c2c(C)csc2[n-]1 ZINC000039240749 170306764 /nfs/dbraw/zinc/30/67/64/170306764.db2.gz COPPXSKHTAHKTA-UHFFFAOYSA-N -1 0 238.268 1.882 1 0 BDAFRM CC[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)[O-] ZINC000103179679 171145256 /nfs/dbraw/zinc/14/52/56/171145256.db2.gz LUPUMOFEQFTIRX-DTWKUNHWSA-N -1 0 228.292 1.482 1 0 BDAFRM Cc1cc2nc(-c3ccccc3)cc(=O)n2[n-]1 ZINC000104302862 178300366 /nfs/dbraw/zinc/30/03/66/178300366.db2.gz HHROHNILKCJWQG-UHFFFAOYSA-N -1 0 225.251 1.998 3 0 BDAFRM C/C=C(\NC(=O)c1ccc(OC)cc1)C(=O)[O-] ZINC000026026719 187254765 /nfs/dbraw/zinc/25/47/65/187254765.db2.gz MJSYPMAOSBOXOG-KMKOMSMNSA-N -1 0 235.239 1.413 1 0 BDAFRM C[C@@H]1C=C[C@@H]2C[C@H](CO)CC[C@H]2[C@@H]1C(=O)[O-] ZINC000034409189 187257591 /nfs/dbraw/zinc/25/75/91/187257591.db2.gz LQQYYLGWHXPFKQ-LZQZFOIKSA-N -1 0 224.300 1.918 1 0 BDAFRM O=C([O-])/C=C/C(=O)OCc1cccc(F)c1 ZINC000071341253 187275395 /nfs/dbraw/zinc/27/53/95/187275395.db2.gz IYAINZYKLHYICJ-SNAWJCMRSA-N -1 0 224.187 1.510 1 0 BDAFRM Cc1nc2[n-]c3sc(C)c(C)c3c(=O)n2n1 ZINC000103092318 180393503 /nfs/dbraw/zinc/39/35/03/180393503.db2.gz UIUZLIBHFSNMKB-UHFFFAOYSA-N -1 0 234.284 1.558 1 0 BDAFRM C/C=C(/C(=O)[O-])N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000103167389 187977609 /nfs/dbraw/zinc/97/76/09/187977609.db2.gz VJROZJSYZROTHM-BERPJUGGSA-N -1 0 237.255 1.150 1 0 BDAFRM NC(=O)c1c2ccc(Cl)cc2[nH]c1C(=O)[O-] ZINC000029389732 181286060 /nfs/dbraw/zinc/28/60/60/181286060.db2.gz UVIJBMMICWJDAD-UHFFFAOYSA-N -1 0 238.630 1.618 1 0 in-vivo BDAFRM CC(C)CCC[C@]([NH3+])(C(=O)[O-])[C@@H]1C[C@@H]1C(=O)[O-] ZINC000027102450 166824114 /nfs/dbraw/zinc/82/41/14/166824114.db2.gz SIWPJORSMZOMPU-YGOYTEALSA-N -1 0 243.303 1.316 1 0 BDAFRM CCOC(=O)c1c([O-])c2ccccc2oc1=O ZINC000013130172 170288732 /nfs/dbraw/zinc/28/87/32/170288732.db2.gz SVJMUJNJMJTPSZ-UHFFFAOYSA-N -1 0 234.207 1.675 1 0 BDAFRM COc1ccc(N(C(C)=O)[C@H](C)C(=O)[O-])cc1 ZINC000025987022 175135499 /nfs/dbraw/zinc/13/54/99/175135499.db2.gz HWADGFCVABUUPC-MRVPVSSYSA-N -1 0 237.255 1.521 1 0 BDAFRM Cc1cc2nc(=O)n(C3CCCCC3)c(=O)n2[n-]1 ZINC000038302893 178301984 /nfs/dbraw/zinc/30/19/84/178301984.db2.gz FDPYXGVPHRWCLA-UHFFFAOYSA-N -1 0 248.286 1.410 1 0 BDAFRM Cc1cccc(CNC(=O)CC(=O)C(=O)[O-])c1 ZINC000101434090 179085734 /nfs/dbraw/zinc/08/57/34/179085734.db2.gz JNQFUFCVQSHFJH-POHAHGRESA-N -1 0 235.239 1.138 1 0 BDAFRM C/C=C1/C(=O)N2C(C(=O)[O-])=C3CCCC[C@@H]3[C@H]12 ZINC000013587039 187415927 /nfs/dbraw/zinc/41/59/27/187415927.db2.gz CIJAZLWHLDAZJS-WEYNOUAYSA-N -1 0 233.267 1.686 1 0 BDAFRM O=C([O-])c1ncccc1C(=O)NC1CCCCC1 ZINC000004077544 182114920 /nfs/dbraw/zinc/11/49/20/182114920.db2.gz CRBVFAPPBCGZBF-UHFFFAOYSA-N -1 0 248.282 1.842 3 0 BDAFRM CCC[C@@H](C[P@@](=O)([O-])[C@@H](C)[NH3+])C(=O)[O-] ZINC000013541980 169385917 /nfs/dbraw/zinc/38/59/17/169385917.db2.gz BVIPQRJTEGTIEV-BQBZGAKWSA-N -1 0 223.209 1.062 1 0 BDAFRM CCOC(C)(C)/C=C1/C=C(C(=O)[O-])[C@H](O)CO1 ZINC000095563801 170312091 /nfs/dbraw/zinc/31/20/91/170312091.db2.gz PWEDVXZMKARZSX-BJPMOSCESA-N -1 0 242.271 1.088 1 0 BDAFRM CC[C@@H](C)OC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000017211207 170760676 /nfs/dbraw/zinc/76/06/76/170760676.db2.gz WZTMXURDBJHVLQ-ZJDVBMNYSA-N -1 0 242.271 1.206 1 0 BDAFRM CCC/C=C/C=C/[C@@H]1C[C@@H](O)[C@H](O)[C@@H]1C(=O)[O-] ZINC000035455632 168427010 /nfs/dbraw/zinc/42/70/10/168427010.db2.gz 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132333896 /nfs/dbraw/zinc/33/38/96/132333896.db2.gz ULTRFFGNTUDFJW-UHFFFAOYSA-N -1 0 247.250 1.335 1 0 in-vivo BDAFRM CC[C@H]1NC(=O)N[C@@H]1CCCCCC(=O)[O-] ZINC000103179677 171681748 /nfs/dbraw/zinc/68/17/48/171681748.db2.gz LUPUMOFEQFTIRX-RKDXNWHRSA-N -1 0 228.292 1.482 1 0 BDAFRM CNC(=O)c1sc(-c2ccncc2)nc1[O-] ZINC000169342555 173315142 /nfs/dbraw/zinc/31/51/42/173315142.db2.gz TTWIDUARSJVYDB-UHFFFAOYSA-N -1 0 235.268 1.270 1 0 BDAFRM COC1=CC(=O)O[C@H](/C=C/C=C/C(=O)[O-])[C@@H]1C ZINC000040833765 174013565 /nfs/dbraw/zinc/01/35/65/174013565.db2.gz RYQIMODQTXAVCQ-YLNJQTGSSA-N -1 0 238.239 1.275 1 0 BDAFRM COc1ccc2c(c1)[n-]c1c(c2=O)C(=O)CO1 ZINC000005543916 175203217 /nfs/dbraw/zinc/20/32/17/175203217.db2.gz MZTLCNSWGBNAPC-UHFFFAOYSA-N -1 0 231.207 1.112 1 0 BDAFRM COc1ccc2c(ccc(=O)n2[C@@H](C)C(=O)[O-])c1 ZINC000026162499 175222644 /nfs/dbraw/zinc/22/26/44/175222644.db2.gz AFCUBLMYLLXMRI-QMMMGPOBSA-N -1 0 247.250 1.656 1 0 BDAFRM CSCO[C@]1(C)CO[C@@](C)(CC(=O)[O-])C1 ZINC000026491564 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Cn1c2cnc(C(=O)[O-])cc2c2cccnc21 ZINC000028867865 180627192 /nfs/dbraw/zinc/62/71/92/180627192.db2.gz KMNZTTOSIFRHPQ-UHFFFAOYSA-N -1 0 227.223 1.820 1 0 BDAFRM O=C(C[P@](=O)([O-])O)OC1CCCCC1 ZINC000031439992 182006695 /nfs/dbraw/zinc/00/66/95/182006695.db2.gz QMRILZGPVAIQIT-UHFFFAOYSA-N -1 0 222.177 1.040 1 0 BDAFRM O=c1cccc(Cc2ccccc2)n1[O-] ZINC000096270373 183002725 /nfs/dbraw/zinc/00/27/25/183002725.db2.gz VSEFGEXKMSLHPO-UHFFFAOYSA-N -1 0 201.225 1.676 1 0 BDAFRM CCn1cc(C(=O)[O-])c(=O)c2cc(N)c(C)nc21 ZINC000027323544 172157172 /nfs/dbraw/zinc/15/71/72/172157172.db2.gz MSYGBTZINHBMCG-UHFFFAOYSA-N -1 0 247.254 1.005 1 0 BDAFRM C[C@@H]1CCC[C@H](O)[C@@]1(O)/C=C/C=C\C(=O)[O-] ZINC000040565579 176146164 /nfs/dbraw/zinc/14/61/64/176146164.db2.gz WPZCTIBOIWNTSQ-RMHXWHNOSA-N -1 0 226.272 1.095 1 0 BDAFRM O=C([O-])[C@H]1CC=C[C@@H]2CCN(C3CC3)C(=O)[C@@H]21 ZINC000013829821 182532497 /nfs/dbraw/zinc/53/24/97/182532497.db2.gz GDANCNZVAKZHEI-MIMYLULJSA-N -1 0 235.283 1.274 1 0 BDAFRM O=C([O-])[C@H]1CSC(Cc2ccccc2O)=N1 ZINC000026015405 182542670 /nfs/dbraw/zinc/54/26/70/182542670.db2.gz JWVGWZLKWVPTNE-MRVPVSSYSA-N -1 0 237.280 1.533 1 0 BDAFRM CCOC(=O)NO[C@@H](C(=O)[O-])c1ccccc1 ZINC000045201394 170242675 /nfs/dbraw/zinc/24/26/75/170242675.db2.gz PHLKGZUDRAYDPL-SECBINFHSA-N -1 0 239.227 1.490 1 0 BDAFRM CNC(=O)c1n[n-]n(C2CCCCC2)c1=S ZINC000001650643 173314880 /nfs/dbraw/zinc/31/48/80/173314880.db2.gz WVRPSKWPDHHUQP-UHFFFAOYSA-N -1 0 240.332 1.432 1 0 BDAFRM COc1ccccc1C(=O)C1=C([O-])CCCC1=O ZINC000100855614 175316595 /nfs/dbraw/zinc/31/65/95/175316595.db2.gz ADJLOHOSFKJYEC-UHFFFAOYSA-N -1 0 246.262 1.816 1 0 in-vivo BDAFRM C[C@H]1CC[C@H](S(=O)(=O)CCC(=O)[O-])CC1 ZINC000100937454 176214997 /nfs/dbraw/zinc/21/49/97/176214997.db2.gz HGLSHLYRRSLAPO-DTORHVGOSA-N -1 0 234.317 1.455 1 0 BDAFRM CC1(C)CCC/C1=C(\C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000029478820 581092588 /nfs/dbraw/zinc/09/25/88/581092588.db2.gz GVUZUACYKWIPDH-FUOZMLNRSA-N -1 0 241.287 1.380 1 0 BDAFRM CC(C)Cc1cc(NCC(=O)[O-])ncn1 ZINC001537959957 958243598 /nfs/dbraw/zinc/24/35/98/958243598.db2.gz PVLKLKYFQJNCAS-UHFFFAOYSA-N -1 0 209.249 1.172 2 0 BDAFRM Cc1nc(C(=O)[O-])c2c(=O)[nH]c3ccccc3n12 ZINC000040827719 179892951 /nfs/dbraw/zinc/89/29/51/179892951.db2.gz SFFGTBMJMXQXCG-UHFFFAOYSA-N -1 0 243.222 1.595 1 0 BDAFRM O=C1[N-]C(=O)C(=Cc2c[nH]c3ncccc23)N1 ZINC000064560465 182790047 /nfs/dbraw/zinc/79/00/47/182790047.db2.gz NUTGDFQXTBGPLK-YWEYNIOJSA-N -1 0 228.211 1.584 1 0 BDAFRM O=c1c2n[nH]nc2oc2cc([O-])ccc21 ZINC000101471206 183279098 /nfs/dbraw/zinc/27/90/98/183279098.db2.gz YQVKVNVMJDICSX-UHFFFAOYSA-N -1 0 203.157 1.134 1 0 BDAFRM CC(C)O[P@](=O)([O-])NC(=O)c1ccccc1 ZINC000003168202 167284181 /nfs/dbraw/zinc/28/41/81/167284181.db2.gz OMYSFAZWISETTL-UHFFFAOYSA-N -1 0 243.199 1.942 1 0 BDAFRM COC1=CC(=O)O[C@H](/C=C/C=C/C(=O)[O-])[C@H]1C ZINC000040833763 174013197 /nfs/dbraw/zinc/01/31/97/174013197.db2.gz RYQIMODQTXAVCQ-NAPQWHRRSA-N -1 0 238.239 1.275 1 0 BDAFRM C[C@H](O)c1cc(C(=O)[O-])nc2c1C=CC[C@@H]2O ZINC000006929734 177016555 /nfs/dbraw/zinc/01/65/55/177016555.db2.gz FCGZNXGKWUHBKD-WKEGUHRASA-N -1 0 235.239 1.283 1 0 in-vivo BDAFRM CC(=O)Oc1ccc(/C=C/C(=O)[O-])cc1O ZINC000059588999 560082575 /nfs/dbraw/zinc/08/25/75/560082575.db2.gz QNXWCFJSFNQQDN-HWKANZROSA-N -1 0 222.196 1.415 1 0 biogenic,in-vitro BDAFRM NC(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000069488664 574416470 /nfs/dbraw/zinc/41/64/70/574416470.db2.gz DKQUVHFTWCROCV-UHFFFAOYSA-N -1 0 208.217 1.183 1 0 endogenous,in-vitro BDAFRM