smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1c(-c2ccc(Cl)o2)noc1-c1ccccc1 ZINC000096909043 185128730 /nfs/dbraw/zinc/12/87/30/185128730.db2.gz XHYCYNYPPBWDJS-UHFFFAOYSA-N -1 0 289.674 3.953 1 0 CHAFRM CCCc1cc(C(C)=O)ccc1OCCCCCC(=O)[O-] ZINC000027737964 171530448 /nfs/dbraw/zinc/53/04/48/171530448.db2.gz ICOSABJUZXAXSE-UHFFFAOYSA-N -1 0 292.375 3.866 1 0 CHAFRM CCC[C@]1(CC(=O)[O-])OCCc2c3ccc(C)cc3[nH]c21 ZINC000039198737 174165671 /nfs/dbraw/zinc/16/56/71/174165671.db2.gz DRWCJRUKEMRIMO-QGZVFWFLSA-N -1 0 287.359 3.519 1 0 CHAFRM O=C([O-])c1cc2occ(-c3cccc(Cl)c3)c2[nH]1 ZINC000040981305 174445454 /nfs/dbraw/zinc/44/54/54/174445454.db2.gz LMWRGFMERKWZLA-UHFFFAOYSA-N -1 0 261.664 3.780 1 0 CHAFRM COC12CCC(CC1)[C@](CC(=O)[O-])(c1ccc(F)cc1)C2 ZINC000073140882 176454463 /nfs/dbraw/zinc/45/44/63/176454463.db2.gz UXUNMAHZRLDHIA-IMRCBTMISA-N -1 0 292.350 3.517 1 0 CHAFRM O=C([O-])c1ccc(Nc2ccc3ccccc3c2O)cc1 ZINC000095553851 185008249 /nfs/dbraw/zinc/00/82/49/185008249.db2.gz BREQIQSYWKBZPE-UHFFFAOYSA-N -1 0 279.295 3.987 1 0 CHAFRM O=C([O-])/C=C(\COc1ccc(Cl)cc1)c1ccccc1 ZINC000042922162 174917227 /nfs/dbraw/zinc/91/72/27/174917227.db2.gz FRKFRMYULWPQGC-JLHYYAGUSA-N -1 0 288.730 3.887 1 0 CHAFRM O=c1c2ccc([O-])cc2occ1-c1cc(F)c(F)c(F)c1 ZINC000045287332 175354085 /nfs/dbraw/zinc/35/40/85/175354085.db2.gz KXNYZTBSABEQJP-UHFFFAOYSA-N -1 0 292.212 3.583 1 0 CHAFRM CCc1cc2c(o1)c([O-])ccc2C(=O)c1ccc(OC)cc1 ZINC000071319162 176122368 /nfs/dbraw/zinc/12/23/68/176122368.db2.gz IJDFPTYJKWQYAJ-UHFFFAOYSA-N -1 0 296.322 3.940 1 0 CHAFRM O=C([O-])c1ccc([C@@H]2SCc3nc4ccccc4n32)cc1 ZINC000005540115 170110756 /nfs/dbraw/zinc/11/07/56/170110756.db2.gz LIASFHOMYOABMV-HNNXBMFYSA-N -1 0 296.351 3.528 1 0 CHAFRM O=c1cc(-c2cccc(Cl)c2)oc2cc([O-])cc(O)c12 ZINC000006534915 170211083 /nfs/dbraw/zinc/21/10/83/170211083.db2.gz NNZXUWPQCQOANK-UHFFFAOYSA-N -1 0 288.686 3.525 1 0 CHAFRM CC1=CC[C@H]([C@@]2(C)Cc3c(c(C(=O)[O-])ccc3O)O2)CC1 ZINC000026495401 171488232 /nfs/dbraw/zinc/48/82/32/171488232.db2.gz IKBIQJSFBPLQHC-APPDUMDISA-N -1 0 288.343 3.530 1 0 CHAFRM C/C(=C\c1ccc([C@@H](C)c2cccnc2)cc1)C(=O)[O-] ZINC000036242123 172539444 /nfs/dbraw/zinc/53/94/44/172539444.db2.gz QRZIKNNPYQCDOM-RSKUSDAESA-N -1 0 267.328 3.721 1 0 CHAFRM Cc1cc2oc(=O)c(Cc3ccccc3)c([O-])c2cc1C ZINC000045285559 175353395 /nfs/dbraw/zinc/35/33/95/175353395.db2.gz XYLBSWJPINWPSC-UHFFFAOYSA-N -1 0 280.323 3.706 1 0 in-vivo CHAFRM CO[C@H](CCc1ccc(-c2ccccc2)cc1)CC(=O)[O-] ZINC000045321267 175359047 /nfs/dbraw/zinc/35/90/47/175359047.db2.gz KYPWLTXIHUQMGA-QGZVFWFLSA-N -1 0 284.355 3.776 1 0 in-vivo CHAFRM Cc1ccc2c(-c3ccccc3)cc(C(=O)[O-])c(O)c2n1 ZINC000049088248 526115045 /nfs/dbraw/zinc/11/50/45/526115045.db2.gz FONWSOPWDSNHBK-UHFFFAOYSA-N -1 0 279.295 3.614 1 0 CHAFRM CC(=O)c1c([O-])ccc2c(=O)c(-c3ccccc3)c(C)oc21 ZINC000015262111 571738650 /nfs/dbraw/zinc/73/86/50/571738650.db2.gz KTCOGEGNUCOCON-UHFFFAOYSA-N -1 0 294.306 3.677 1 0 endogenous,in-man CHAFRM O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccccc1 ZINC000095593234 185013840 /nfs/dbraw/zinc/01/38/40/185013840.db2.gz VHWIMNXKIKSFJQ-UHFFFAOYSA-N -1 0 295.338 3.878 1 0 CHAFRM CC1=CC[C@@H](C(=O)[O-])[C@H](c2ccc(Br)cc2)C1 ZINC000000192934 169569845 /nfs/dbraw/zinc/56/98/45/169569845.db2.gz PNXPFGHUSXDURN-OLZOCXBDSA-N -1 0 295.176 3.974 1 0 CHAFRM O=C([O-])c1sccc1SCc1ccccc1 ZINC000034211239 171834654 /nfs/dbraw/zinc/83/46/54/171834654.db2.gz KASGJWVNJHAGGA-UHFFFAOYSA-N -1 0 250.344 3.739 1 0 CHAFRM COc1ccc2cc(-c3cncc(CC(=O)[O-])c3)ccc2c1 ZINC000040425315 174258694 /nfs/dbraw/zinc/25/86/94/174258694.db2.gz QGVYOPLYDZQRNC-UHFFFAOYSA-N -1 0 293.322 3.538 1 0 CHAFRM O=C([O-])c1cc2c(cncc2-c2ccccc2)s1 ZINC000063298478 526356927 /nfs/dbraw/zinc/35/69/27/526356927.db2.gz WICLISNBDMGFST-UHFFFAOYSA-N -1 0 255.298 3.662 1 0 CHAFRM Cc1[nH]nc(C(=O)[O-])c1-c1ccc(-c2ccc(F)cc2)cc1 ZINC000095554218 185007953 /nfs/dbraw/zinc/00/79/53/185007953.db2.gz ZSHQAWFIVWSQFU-UHFFFAOYSA-N -1 0 296.301 3.889 1 0 CHAFRM Nc1nc(-c2cccc(-c3ccc(C(=O)[O-])cc3)c2)cs1 ZINC000095560985 185009053 /nfs/dbraw/zinc/00/90/53/185009053.db2.gz WUWFSFNECDTGIC-UHFFFAOYSA-N -1 0 296.351 3.758 1 0 CHAFRM CC(C)c1cccc2c1CCc1cc(C(=O)[O-])ccc1C2=O ZINC000039241993 174166620 /nfs/dbraw/zinc/16/66/20/174166620.db2.gz OMYOAOKTBVCFAJ-UHFFFAOYSA-N -1 0 294.350 3.838 1 0 CHAFRM CC(C)=CCOc1c2ccoc2cc(O)c1CCC(=O)[O-] ZINC000045337057 175360752 /nfs/dbraw/zinc/36/07/52/175360752.db2.gz VWIHQCIOZYEEGK-UHFFFAOYSA-N -1 0 290.315 3.501 1 0 CHAFRM CCOC[C@H]1C[C@@]23C(=C1C(=O)[O-])C[C@@H](CC[C@H]2C)C3(C)C ZINC000085549150 560071986 /nfs/dbraw/zinc/07/19/86/560071986.db2.gz SMNWIHINAXZJMV-TVUHYWCHSA-N -1 0 292.419 3.886 1 0 biogenic,in-vitro CHAFRM Nc1nc(-c2cccc(-c3cccc(C(=O)[O-])c3)c2)cs1 ZINC000095559046 185009310 /nfs/dbraw/zinc/00/93/10/185009310.db2.gz MMBCYIRYQYCQRJ-UHFFFAOYSA-N -1 0 296.351 3.758 1 0 CHAFRM CCCCCCSc1nc2ccccc2n1CC(=O)[O-] ZINC000084669192 178911088 /nfs/dbraw/zinc/91/10/88/178911088.db2.gz YZNJNAFGIIKDOM-UHFFFAOYSA-N -1 0 292.404 3.793 1 0 CHAFRM CC(=O)c1ccc(Nc2ccc(C(C)=O)cc2C(=O)[O-])cc1 ZINC000084705384 178917971 /nfs/dbraw/zinc/91/79/71/178917971.db2.gz LETHEYUGXNLIES-UHFFFAOYSA-N -1 0 297.310 3.534 1 0 CHAFRM C=Cc1cc(C(=O)[O-])cc2c1-c1ccc(O)c(C)c1CC2 ZINC000013462153 290869984 /nfs/dbraw/zinc/86/99/84/290869984.db2.gz VYUORFXKOFIHIH-UHFFFAOYSA-N -1 0 280.323 3.807 1 0 biogenic,in-vitro CHAFRM CC1=CC[C@H](C(=O)[O-])[C@H](c2ccc(Br)cc2)C1 ZINC000000192942 169569786 /nfs/dbraw/zinc/56/97/86/169569786.db2.gz PNXPFGHUSXDURN-STQMWFEESA-N -1 0 295.176 3.974 1 0 CHAFRM Cc1[n-]n2c(nc(C)c(Cl)c2=O)c1-c1ccc(F)cc1 ZINC000005721567 170133226 /nfs/dbraw/zinc/13/32/26/170133226.db2.gz XCROVGPZIMJLSG-UHFFFAOYSA-N -1 0 291.713 3.511 1 0 CHAFRM O=S(=O)([O-])c1cccc2ccc(Nc3ccccc3)cc21 ZINC000029334586 171593993 /nfs/dbraw/zinc/59/39/93/171593993.db2.gz AOCABNRAHLUKBE-UHFFFAOYSA-N -1 0 299.351 3.830 1 0 CHAFRM COc1cc(Cl)c(-c2cccs2)cc1C(=O)[O-] ZINC000073165392 176458185 /nfs/dbraw/zinc/45/81/85/176458185.db2.gz LDDKCDHYYZWDMT-UHFFFAOYSA-N -1 0 268.721 3.775 1 0 CHAFRM Cc1c2ccccc2sc1-c1cc(C(=O)[O-])no1 ZINC000036627027 570357541 /nfs/dbraw/zinc/35/75/41/570357541.db2.gz DGVMHFAPYIFABD-UHFFFAOYSA-N -1 0 259.286 3.563 2 0 CHAFRM CC(C)c1ccc(Cc2c(=O)[nH][n-]c2C(F)(F)F)cc1 ZINC000027307512 171512825 /nfs/dbraw/zinc/51/28/25/171512825.db2.gz FIVRTTMRHYMQES-UHFFFAOYSA-N -1 0 284.281 3.848 1 0 CHAFRM O=C([O-])c1c(O)cccc1OCc1ccc2ccccc2c1 ZINC000072113234 176317868 /nfs/dbraw/zinc/31/78/68/176317868.db2.gz GCKMCFCSUIXFIE-UHFFFAOYSA-N -1 0 294.306 3.823 1 0 CHAFRM C=Cc1cncc(-c2ccc([C@@H](C)C(=O)[O-])cc2)c1 ZINC000026839779 581094388 /nfs/dbraw/zinc/09/43/88/581094388.db2.gz WVSRYEGDATZAAE-LLVKDONJSA-N -1 0 253.301 3.580 1 0 CHAFRM O=C([O-])c1ccc(-c2cn3c(n2)sc2c3CCCC2)cc1 ZINC000028525231 171561933 /nfs/dbraw/zinc/56/19/33/171561933.db2.gz LOBBXQIANXHITO-UHFFFAOYSA-N -1 0 298.367 3.640 1 0 CHAFRM O=C([O-])c1c(O)c(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000034305760 171836589 /nfs/dbraw/zinc/83/65/89/171836589.db2.gz JORWHYURYWVVMH-UHFFFAOYSA-N -1 0 299.713 3.959 1 0 CHAFRM CCOc1ccc2nc(SC(C)(C)C(=O)[O-])sc2c1 ZINC000045315131 175357703 /nfs/dbraw/zinc/35/77/03/175357703.db2.gz RMKZGJHQMUZKBV-UHFFFAOYSA-N -1 0 297.401 3.650 1 0 CHAFRM Cc1cc(Cl)ccc1O[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000045495223 524909722 /nfs/dbraw/zinc/90/97/22/524909722.db2.gz UMYXRNXNEFDOJQ-HNNXBMFYSA-N -1 0 290.746 3.723 1 0 CHAFRM CO[C@]1(C(C)(C)C)C=C(C(C)(C)C)[P@](=O)([O-])O1 ZINC000005713666 170132194 /nfs/dbraw/zinc/13/21/94/170132194.db2.gz DDEXGUAPNVKCGP-GFCCVEGCSA-N -1 0 262.286 3.521 1 0 CHAFRM CC[C@@]1(CC(=O)[O-])SCCc2c3ccccc3[nH]c21 ZINC000026259734 171476449 /nfs/dbraw/zinc/47/64/49/171476449.db2.gz YIFRSBNZQSJDAS-HNNXBMFYSA-N -1 0 275.373 3.537 1 0 CHAFRM Cc1c(Cl)ccc(N)c1Oc1ccccc1CC(=O)[O-] ZINC000026388368 171481460 /nfs/dbraw/zinc/48/14/60/171481460.db2.gz ATJQEWYHBKYDHF-UHFFFAOYSA-N -1 0 291.734 3.650 1 0 CHAFRM CCc1cc(O)c(Oc2ccc(C(=O)[O-])cc2F)cc1F ZINC000095576897 185011295 /nfs/dbraw/zinc/01/12/95/185011295.db2.gz MGJZEAYRQKLJSV-UHFFFAOYSA-N -1 0 294.253 3.723 1 0 CHAFRM O=C([O-])CCCCCCC(=O)CCCCCCCCO ZINC000095486238 290873974 /nfs/dbraw/zinc/87/39/74/290873974.db2.gz UKHUVHVFVNSLLE-UHFFFAOYSA-N -1 0 286.412 3.704 1 0 biogenic,in-vitro CHAFRM Cc1sc2[nH]c(=O)c(-c3ccccc3)c([O-])c2c1C ZINC000013679994 170577163 /nfs/dbraw/zinc/57/71/63/170577163.db2.gz GTOLLHPLBZSKQK-UHFFFAOYSA-N -1 0 271.341 3.579 1 0 CHAFRM CCC[C@@]1(CC(=O)[O-])OCCc2c3cccc(C)c3[nH]c21 ZINC000039198751 174165525 /nfs/dbraw/zinc/16/55/25/174165525.db2.gz ORLKJJSXJKPIHE-KRWDZBQOSA-N -1 0 287.359 3.519 1 0 CHAFRM CC1=CCCC(C)(C)[C@H]1/C=C/c1cc(C(=O)[O-])no1 ZINC000095574380 185010173 /nfs/dbraw/zinc/01/01/73/185010173.db2.gz JMAACSMYQGULHR-SYTKJHMZSA-N -1 0 261.321 3.769 1 0 CHAFRM Cc1nn(-c2ccccc2)c2nc3c4ccccc4cc-3[n-]c12 ZINC000095590763 185013699 /nfs/dbraw/zinc/01/36/99/185013699.db2.gz VHJXQYVONIWBFO-UHFFFAOYSA-N -1 0 298.349 3.695 1 0 CHAFRM O=c1cc(-c2ccc3ccccc3n2)oc2cc([O-])ccc12 ZINC000096915000 185129381 /nfs/dbraw/zinc/12/93/81/185129381.db2.gz XBPQUNTVVXEWNB-UHFFFAOYSA-N -1 0 289.290 3.714 1 0 CHAFRM O=C([O-])/C=C/c1cc2cc(-c3ccccc3)oc2c(O)c1 ZINC000096934957 185133119 /nfs/dbraw/zinc/13/31/19/185133119.db2.gz JPKHERBYBKWDEI-VOTSOKGWSA-N -1 0 280.279 3.903 1 0 CHAFRM CC/C=C/C=C/[C@H](O)CCCCCCCC(=O)[O-] ZINC000014502337 290870498 /nfs/dbraw/zinc/87/04/98/290870498.db2.gz VXHGIEDDPCHAEB-VTOQADKGSA-N -1 0 254.370 3.685 1 0 biogenic,in-vitro CHAFRM CC(C)(C(=O)[O-])c1cccnc1Nc1ccc(Cl)cc1 ZINC000002012911 169767564 /nfs/dbraw/zinc/76/75/64/169767564.db2.gz GVIYRGJPLBCCCA-UHFFFAOYSA-N -1 0 290.750 3.841 1 0 CHAFRM O=C([O-])COc1ccc(C(F)(F)F)cc1-c1ccccc1 ZINC000071332637 176125739 /nfs/dbraw/zinc/12/57/39/176125739.db2.gz UJYGJIXXTAYAHQ-UHFFFAOYSA-N -1 0 296.244 3.836 1 0 CHAFRM Cc1[nH]nc(C(=O)[O-])c1-c1cccc(-c2ccc(F)cc2)c1 ZINC000095556980 185009486 /nfs/dbraw/zinc/00/94/86/185009486.db2.gz TYOFAJLQIPLUCJ-UHFFFAOYSA-N -1 0 296.301 3.889 1 0 CHAFRM C[C@@H](C(=O)[O-])c1ccc(NC2CCCCC2)cc1F ZINC000084711016 178918984 /nfs/dbraw/zinc/91/89/84/178918984.db2.gz ROGAJLMCKFSBPB-SNVBAGLBSA-N -1 0 265.328 3.758 1 0 CHAFRM CCc1cccc2c(/C=C(\C)C(=O)[O-])cc(OC)c(O)c12 ZINC000026578049 171493264 /nfs/dbraw/zinc/49/32/64/171493264.db2.gz WGNQQQSMLCOUAX-CSKARUKUSA-N -1 0 286.327 3.604 1 0 CHAFRM O=c1cc([O-])c2ccc3c(c2o1)C=CC1(CCCCC1)O3 ZINC000040429116 174258922 /nfs/dbraw/zinc/25/89/22/174258922.db2.gz TVZDNTSVOPXQJZ-UHFFFAOYSA-N -1 0 284.311 3.607 1 0 CHAFRM O=C([O-])c1cc(/C=C/c2cccc3ccccc23)on1 ZINC000045258992 175337035 /nfs/dbraw/zinc/33/70/35/175337035.db2.gz DWMVWAWMDUYGHB-CMDGGOBGSA-N -1 0 265.268 3.696 1 0 CHAFRM O=C([O-])c1ccc(Oc2ccc(Cl)cc2O)s1 ZINC000095601448 185015722 /nfs/dbraw/zinc/01/57/22/185015722.db2.gz VULPKDOAVISHKZ-UHFFFAOYSA-N -1 0 270.693 3.598 1 0 CHAFRM CCCCCCc1ccc(NC(=O)CCC(=O)[O-])cc1 ZINC000014969048 170650621 /nfs/dbraw/zinc/65/06/21/170650621.db2.gz SRDCUULDAZDTJU-UHFFFAOYSA-N -1 0 277.364 3.613 1 0 CHAFRM O=C([O-])c1ccc2nc(/C=C/c3ccccc3O)ccc2c1 ZINC000028957912 171581994 /nfs/dbraw/zinc/58/19/94/171581994.db2.gz SFSFCNVXOMMSTN-VMPITWQZSA-N -1 0 291.306 3.809 1 0 CHAFRM CCC[C@@]1(CC(=O)[O-])OCCc2c1[nH]c1cccc(C)c12 ZINC000039198723 174165516 /nfs/dbraw/zinc/16/55/16/174165516.db2.gz SWYCPDFXMVJGAF-KRWDZBQOSA-N -1 0 287.359 3.519 1 0 CHAFRM CCc1cc2c(ccc([O-])c2C(=O)c2ccc(O)cc2)o1 ZINC000071329086 176123949 /nfs/dbraw/zinc/12/39/49/176123949.db2.gz BSGJRACTLVWNFG-UHFFFAOYSA-N -1 0 282.295 3.637 1 0 CHAFRM O=c1oc2ccccc2c([O-])c1-c1ccccc1Cl ZINC000005770786 170139308 /nfs/dbraw/zinc/13/93/08/170139308.db2.gz TTXSGJJPITZRHZ-UHFFFAOYSA-N -1 0 272.687 3.819 1 0 CHAFRM O=C([O-])c1cccc(-c2cn3c4ccccc4sc3n2)c1 ZINC000027309339 171512547 /nfs/dbraw/zinc/51/25/47/171512547.db2.gz IQSRBGMFLOKESQ-UHFFFAOYSA-N -1 0 294.335 3.914 1 0 CHAFRM CC(C)c1ccc2c(c1)C(=O)c1ccc(C(=O)[O-])cc1CC2 ZINC000039241988 174167032 /nfs/dbraw/zinc/16/70/32/174167032.db2.gz RTFMUEBQZSKKOA-UHFFFAOYSA-N -1 0 294.350 3.838 1 0 CHAFRM C[C@](F)(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 ZINC000071329129 176123890 /nfs/dbraw/zinc/12/38/90/176123890.db2.gz HSLFJRJGQXQANO-OAHLLOKOSA-N -1 0 262.255 3.762 1 0 CHAFRM CCc1nc(-c2ccc(C(=O)[O-])cc2)cc2cccnc21 ZINC000095574278 185010402 /nfs/dbraw/zinc/01/04/02/185010402.db2.gz LMDKOPOWHHMATB-UHFFFAOYSA-N -1 0 278.311 3.557 1 0 CHAFRM CCC[C@@]1(CC(=O)[O-])OCCc2c3ccc(C)cc3[nH]c21 ZINC000039198735 174165433 /nfs/dbraw/zinc/16/54/33/174165433.db2.gz DRWCJRUKEMRIMO-KRWDZBQOSA-N -1 0 287.359 3.519 1 0 CHAFRM CCC[C@]1(CC(=O)[O-])OCCc2c3cccc(C)c3[nH]c21 ZINC000039198753 174165466 /nfs/dbraw/zinc/16/54/66/174165466.db2.gz ORLKJJSXJKPIHE-QGZVFWFLSA-N -1 0 287.359 3.519 1 0 CHAFRM C[C@H](Oc1ccc2ccccc2c1)c1n[n-]c(=S)o1 ZINC000045322053 175359521 /nfs/dbraw/zinc/35/95/21/175359521.db2.gz QCXKEPYWHJPXBJ-VIFPVBQESA-N -1 0 272.329 3.652 1 0 CHAFRM O=C([O-])/C=C/c1cc2cc(-c3cccc(O)c3)oc2c(O)c1 ZINC000096934944 185133192 /nfs/dbraw/zinc/13/31/92/185133192.db2.gz FIPXUWFMJGOZPM-SNAWJCMRSA-N -1 0 296.278 3.609 1 0 CHAFRM CCC1=C(c2ccc(O)cc2)[C@H](C(=O)[O-])c2cc(O)ccc21 ZINC000013673457 170575791 /nfs/dbraw/zinc/57/57/91/170575791.db2.gz PNXXOMOIPKFEIY-QGZVFWFLSA-N -1 0 296.322 3.600 1 0 CHAFRM O=C([O-])CC1(c2cccc(F)c2)C2CC3CC(C2)CC1C3 ZINC000073166327 176458687 /nfs/dbraw/zinc/45/86/87/176458687.db2.gz WVDLXPCYCLQJDS-UHFFFAOYSA-N -1 0 288.362 3.994 1 0 CHAFRM COc1cc(C)cc(NC(=O)c2cc(Cl)ccc2[O-])c1 ZINC000095579263 185011102 /nfs/dbraw/zinc/01/11/02/185011102.db2.gz SMPVDSJRNYCVSS-UHFFFAOYSA-N -1 0 291.734 3.615 1 0 CHAFRM Cc1ccc(C(=O)[O-])c(C[C@@H]2Cc3c(cccc3C)C2=O)c1 ZINC000005538034 170110314 /nfs/dbraw/zinc/11/03/14/170110314.db2.gz ALKFJMWOGKBJII-CQSZACIVSA-N -1 0 294.350 3.599 1 0 CHAFRM O=S(=O)([O-])c1ccc2ccccc2c1Nc1ccccc1 ZINC000029334581 171594051 /nfs/dbraw/zinc/59/40/51/171594051.db2.gz YHPJVEVBHRHVGO-UHFFFAOYSA-N -1 0 299.351 3.830 1 0 CHAFRM 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CO[C@@H](CCc1ccc(-c2ccccc2)cc1)CC(=O)[O-] ZINC000045321263 175358954 /nfs/dbraw/zinc/35/89/54/175358954.db2.gz KYPWLTXIHUQMGA-KRWDZBQOSA-N -1 0 284.355 3.776 1 0 in-vivo CHAFRM O=C([O-])c1onc(-c2ccc(Cl)o2)c1-c1ccccc1 ZINC000096909032 185127602 /nfs/dbraw/zinc/12/76/02/185127602.db2.gz CYVLZQFQWSRIKJ-UHFFFAOYSA-N -1 0 289.674 3.953 1 0 CHAFRM C[C@@H](C(=O)[O-])c1ccc(Cc2ccsc2)cc1F ZINC000084713247 178919262 /nfs/dbraw/zinc/91/92/62/178919262.db2.gz IDENNTNTBJLZFR-SECBINFHSA-N -1 0 264.321 3.666 1 0 CHAFRM Cc1ccc(C[C@]2(C(=O)[O-])Cc3ccc(C)cc3C2)cc1 ZINC000006003334 170167334 /nfs/dbraw/zinc/16/73/34/170167334.db2.gz BUOGLLQOXSAMNO-IBGZPJMESA-N -1 0 280.367 3.716 1 0 CHAFRM O=C([O-])c1cc2occ(-c3ccc(Cl)cc3)c2[nH]1 ZINC000040957399 174439428 /nfs/dbraw/zinc/43/94/28/174439428.db2.gz ZVGJXKACPSDECZ-UHFFFAOYSA-N -1 0 261.664 3.780 1 0 CHAFRM CC(/C=C/C(=O)[O-])=C\COc1ccc(C(C)C)cc1 ZINC000066100282 519346682 /nfs/dbraw/zinc/34/66/82/519346682.db2.gz FNUDFWLPQNOQED-HTKXOECOSA-N -1 0 260.333 3.776 1 0 CHAFRM O=C([O-])/C=C/c1cc2cc(-c3ccc(O)cc3)oc2c(O)c1 ZINC000096934945 185133402 /nfs/dbraw/zinc/13/34/02/185133402.db2.gz JRJDPRXSOCFNPW-LZCJLJQNSA-N -1 0 296.278 3.609 1 0 CHAFRM O=C([O-])CCCCCCCC(=O)CCCCCCCO ZINC000095486240 290873969 /nfs/dbraw/zinc/87/39/69/290873969.db2.gz KXYNFTLIBUVMIJ-UHFFFAOYSA-N -1 0 286.412 3.704 1 0 biogenic,in-vitro CHAFRM O=C([O-])c1ccc([C@@H]2COc3ccc(Cl)cc3C2)cc1 ZINC000005843603 170146578 /nfs/dbraw/zinc/14/65/78/170146578.db2.gz IKIPJRAJLLHCEX-ZDUSSCGKSA-N -1 0 288.730 3.757 1 0 CHAFRM O=C([O-])c1cn2c(cc(-c3ccccc3)c3ccccc32)n1 ZINC000040465133 174274497 /nfs/dbraw/zinc/27/44/97/174274497.db2.gz NYGQOTBRJHBYNZ-UHFFFAOYSA-N -1 0 288.306 3.853 1 0 CHAFRM Cc1ccc(-c2cc(C(=O)[O-])c(O)cc2Cl)s1 ZINC000073160820 176457108 /nfs/dbraw/zinc/45/71/08/176457108.db2.gz ZNEQNRPMEYCKNM-UHFFFAOYSA-N -1 0 268.721 3.781 1 0 CHAFRM CC/C=C\C=C\[C@H](O)C/C=C\CCCCCC(=O)[O-] ZINC000014454681 560221692 /nfs/dbraw/zinc/22/16/92/560221692.db2.gz AVUHOKYBXFNEMN-JHRAIPKGSA-N -1 0 266.381 3.851 1 0 biogenic,in-vitro CHAFRM Cc1ccc(C)c(C(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])c1 ZINC000000251293 169587613 /nfs/dbraw/zinc/58/76/13/169587613.db2.gz GEOXLTOYILPZGG-HOTGVXAUSA-N -1 0 286.371 3.933 1 0 CHAFRM Cc1c(-c2ccccc2)sc2[n-]c(=S)[nH]c(=O)c12 ZINC000045253081 175336953 /nfs/dbraw/zinc/33/69/53/175336953.db2.gz SBGZTCKLTUBIAD-UHFFFAOYSA-N -1 0 274.370 3.623 1 0 CHAFRM CCc1cc2c(ccc([O-])c2C(=O)c2ccc(OC)cc2)o1 ZINC000071318411 176121981 /nfs/dbraw/zinc/12/19/81/176121981.db2.gz QKMFYLRHNNZHLH-UHFFFAOYSA-N -1 0 296.322 3.940 1 0 CHAFRM C=Cc1cccc(NC(=O)c2cc(Cl)ccc2[O-])c1 ZINC000095577097 185011190 /nfs/dbraw/zinc/01/11/90/185011190.db2.gz YMYDIDAZGRVTRP-UHFFFAOYSA-N -1 0 273.719 3.941 1 0 CHAFRM CCCC[C@H](C)Cc1cc(CC)c(CC(=O)[O-])o1 ZINC000095592810 185014037 /nfs/dbraw/zinc/01/40/37/185014037.db2.gz BFGXKOLICXGRBD-NSHDSACASA-N -1 0 252.354 3.838 1 0 CHAFRM CC1=CC[C@H](C(=O)[O-])[C@@H](c2ccc(Br)cc2)C1 ZINC000000192938 169569722 /nfs/dbraw/zinc/56/97/22/169569722.db2.gz PNXPFGHUSXDURN-QWHCGFSZSA-N -1 0 295.176 3.974 1 0 CHAFRM CCC[C@@]1(CC(=O)[O-])OCCc2c3ccccc3sc21 ZINC000006783511 170243540 /nfs/dbraw/zinc/24/35/40/170243540.db2.gz CYRMUKHTZINWEG-INIZCTEOSA-N -1 0 290.384 3.944 1 0 CHAFRM CC1=CCCC(C)(C)[C@@H]1/C=C/c1cc(C(=O)[O-])no1 ZINC000095574379 185010356 /nfs/dbraw/zinc/01/03/56/185010356.db2.gz JMAACSMYQGULHR-NNNHXZLVSA-N -1 0 261.321 3.769 1 0 CHAFRM O=C([O-])c1cc(O)ccc1Nc1cccc(C(F)(F)F)c1 ZINC000005161788 170072108 /nfs/dbraw/zinc/07/21/08/170072108.db2.gz HXTLXQUVSUWKKB-UHFFFAOYSA-N -1 0 297.232 3.853 1 0 CHAFRM C[C@@H](Oc1ccc2ccccc2c1)c1n[n-]c(=S)o1 ZINC000045322056 175359917 /nfs/dbraw/zinc/35/99/17/175359917.db2.gz QCXKEPYWHJPXBJ-SECBINFHSA-N -1 0 272.329 3.652 1 0 CHAFRM O=C([O-])/C=C/c1cccc(Oc2cnc3ccccc3n2)c1 ZINC000072109284 176316931 /nfs/dbraw/zinc/31/69/31/176316931.db2.gz AWCDTZZQMFUUBK-CMDGGOBGSA-N -1 0 292.294 3.520 1 0 CHAFRM C=Cc1ccc(C(=O)[O-])c2c1-c1ccc(O)c(C)c1CC2 ZINC000013462151 560217111 /nfs/dbraw/zinc/21/71/11/560217111.db2.gz ANNWAJFLVFSWGC-UHFFFAOYSA-N -1 0 280.323 3.807 1 0 biogenic,in-vitro CHAFRM Nc1nc(-c2ccc(-c3cccc(C(=O)[O-])c3)cc2)cs1 ZINC000095563655 185009976 /nfs/dbraw/zinc/00/99/76/185009976.db2.gz RGDZLVNNZIDQHV-UHFFFAOYSA-N -1 0 296.351 3.758 1 0 CHAFRM O=C([O-])c1cn2c(n1)c(-c1ccccc1)cc1ccccc12 ZINC000040640779 174364450 /nfs/dbraw/zinc/36/44/50/174364450.db2.gz LQMDYTNZTPQZCK-UHFFFAOYSA-N -1 0 288.306 3.853 1 0 CHAFRM C[C@@H](COc1ccccc1)OC(=S)[N-]c1ccccc1 ZINC000040895489 174429377 /nfs/dbraw/zinc/42/93/77/174429377.db2.gz VNYVTYSPNPHBLU-ZDUSSCGKSA-N -1 0 287.384 3.868 1 0 CHAFRM O=C([O-])/C=C(/CCc1ccc(F)cc1)c1ccccc1 ZINC000043020814 174944730 /nfs/dbraw/zinc/94/47/30/174944730.db2.gz NIMIINQQORCEGK-QINSGFPZSA-N -1 0 270.303 3.927 1 0 CHAFRM Cc1[nH]cnc1Cc1ccc2c(c3ccccc3n2C)c1[O-] ZINC000045201266 175327181 /nfs/dbraw/zinc/32/71/81/175327181.db2.gz LOPQLBUMNBJQGX-UHFFFAOYSA-N -1 0 291.354 3.659 1 0 CHAFRM CC(=O)c1ccc(Nc2cccc(C)c2)c(C(=O)[O-])c1 ZINC000084705381 178917698 /nfs/dbraw/zinc/91/76/98/178917698.db2.gz ROJYJYUSWINRTG-UHFFFAOYSA-N -1 0 269.300 3.639 1 0 CHAFRM CC1(C)[C@H]2CC3=C(C(=O)[O-])C[C@@H]4C=CC[C@H](CC2)[C@]341 ZINC000085549172 290871036 /nfs/dbraw/zinc/87/10/36/290871036.db2.gz JYJOZXLKDSLBJT-YXPOGWMNSA-N -1 0 258.361 3.790 1 0 biogenic,in-vitro CHAFRM CC[C@]1(CC(=O)[O-])OCCc2c3cccc(C4CC4)c3[nH]c21 ZINC000039198780 174165429 /nfs/dbraw/zinc/16/54/29/174165429.db2.gz KRBHLFQYKVRQIS-GOSISDBHSA-N -1 0 299.370 3.698 1 0 CHAFRM O=C([O-])/C=C/c1cc(-c2ccccn2)n(C2CCCCC2)n1 ZINC000040764264 174397055 /nfs/dbraw/zinc/39/70/55/174397055.db2.gz SKVOHUFIEYDQGB-MDZDMXLPSA-N -1 0 297.358 3.548 1 0 CHAFRM Cc1coc(-c2ccc3c(c2O)CCCC3)c1C(=O)[O-] ZINC000045283335 175353411 /nfs/dbraw/zinc/35/34/11/175353411.db2.gz JNDCPTQNOBKSMF-UHFFFAOYSA-N -1 0 272.300 3.538 1 0 CHAFRM [O-]c1cc(O)c2c(c1)occ(-c1ccc(O)cc1)c2=S ZINC000013685519 581101604 /nfs/dbraw/zinc/10/16/04/581101604.db2.gz RPDMOSIZAIBSRV-UHFFFAOYSA-N -1 0 286.308 3.946 1 0 in-vivo CHAFRM S=C([S-])OCCC12CC3CC(CC(C3)C1)C2 ZINC000096908199 185127955 /nfs/dbraw/zinc/12/79/55/185127955.db2.gz JEHHYBZMDLIWQP-UHFFFAOYSA-N -1 0 256.436 3.824 1 0 CHAFRM O=C([O-])/C=C/c1cc2cc(-c3ccccc3O)oc2c(O)c1 ZINC000096934943 185133374 /nfs/dbraw/zinc/13/33/74/185133374.db2.gz OJDVHYUSVYXZHG-AATRIKPKSA-N -1 0 296.278 3.609 1 0 CHAFRM O=C([O-])CCCCCCCCc1ccc2c(c1)OCO2 ZINC000014591323 290873965 /nfs/dbraw/zinc/87/39/65/290873965.db2.gz ANLJDENCJSOZMI-UHFFFAOYSA-N -1 0 278.348 3.773 1 0 biogenic,in-vitro CHAFRM O=C([O-])c1c2ccc(Cl)cc2[nH]c(=O)c1-c1ccccc1 ZINC000000016585 169506572 /nfs/dbraw/zinc/50/65/72/169506572.db2.gz DRGYXCZRNMIMFN-UHFFFAOYSA-N -1 0 299.713 3.547 1 0 CHAFRM CSc1cc(-c2ccc(F)cc2)c(C(=O)[O-])s1 ZINC000006485403 170205474 /nfs/dbraw/zinc/20/54/74/170205474.db2.gz OOSVYOWZJNOOFG-UHFFFAOYSA-N -1 0 268.334 3.974 1 0 CHAFRM Cc1ccc(Cc2c([O-])c3ccccc3oc2=O)cc1C ZINC000045298892 175354480 /nfs/dbraw/zinc/35/44/80/175354480.db2.gz YGMVKOKEKHJHOV-UHFFFAOYSA-N -1 0 280.323 3.706 1 0 in-vivo CHAFRM O=C([O-])CC1(c2ccc(F)cc2)C[C@@H]2CC[C@@H](C2)C1 ZINC000073140874 176454519 /nfs/dbraw/zinc/45/45/19/176454519.db2.gz VVGPNFCVODSBFW-HBBFGDNQSA-N -1 0 262.324 3.748 1 0 CHAFRM O=C([O-])c1cc(Nc2ccc(O)c3ccccc23)ccc1O ZINC000095555807 185007789 /nfs/dbraw/zinc/00/77/89/185007789.db2.gz YCUAHTUMSMBKOQ-UHFFFAOYSA-N -1 0 295.294 3.693 1 0 CHAFRM O=C([O-])c1cc(=S)c2c(Cl)cc(Cl)cc2[nH]1 ZINC000000017911 169506868 /nfs/dbraw/zinc/50/68/68/169506868.db2.gz VLQYTLDPTKGSLW-UHFFFAOYSA-N -1 0 274.128 3.529 1 0 in-vitro CHAFRM O=C([O-])c1cc(/C=C/c2cccc(C(F)(F)F)c2)on1 ZINC000045253860 175336849 /nfs/dbraw/zinc/33/68/49/175336849.db2.gz DLACDVJVSAZVAY-SNAWJCMRSA-N -1 0 283.205 3.562 1 0 CHAFRM O=C([O-])c1ccc(-c2ccc3c(O)cccc3c2)cc1 ZINC000066259393 526359565 /nfs/dbraw/zinc/35/95/65/526359565.db2.gz JCRJSAPHVIRGRF-UHFFFAOYSA-N -1 0 264.280 3.911 1 0 CHAFRM CCCn1c2c(c3cccc(C(=O)[O-])c31)CCCC2 ZINC000040829529 581099120 /nfs/dbraw/zinc/09/91/20/581099120.db2.gz NMZDHQPFVKHPLW-UHFFFAOYSA-N -1 0 257.333 3.628 1 0 CHAFRM