smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1cc(=O)oc2c3c(c(C(=O)[C@H](C)CC)c(O)c12)OC(C)(C)C=C3 ZINC000014584380 210181931 /nfs/dbraw/zinc/18/19/31/210181931.db2.gz UOITWFKGLACCRG-GFCCVEGCSA-N -1 0 370.445 4.864 1 0 FJAFRM CC1(C)CCC[C@]2(C)Oc3c(c(O)cc(O)c3C(=O)c3ccccc3)C[C@@H]12 ZINC000013376340 210181387 /nfs/dbraw/zinc/18/13/87/210181387.db2.gz NUBZMOOMCLFMKK-MBSDFSHPSA-N -1 0 366.457 4.849 1 0 FJAFRM CCO[C@@H](CC(C)C)c1c([O-])c(CC=C(C)C)c(O)c(C(C)=O)c1OC ZINC000095910662 291084411 /nfs/dbraw/zinc/08/44/11/291084411.db2.gz JZJAUZDXYVTXQG-INIZCTEOSA-N -1 0 364.482 4.941 1 0 biogenic,in-vitro FJAFRM CC1=C(Oc2ccccc2)[C@@H](CCC(=O)[O-])c2c1c(O)c(Cl)cc2O ZINC000001616132 204013236 /nfs/dbraw/zinc/01/32/36/204013236.db2.gz KKRONXYHJSQOBI-LBPRGKRZSA-N -1 0 360.793 4.523 1 0 FJAFRM O=C([O-])c1cccc2c(=O)cc(-c3ccc(Oc4ccccc4)cc3)oc12 ZINC000058583943 212012338 /nfs/dbraw/zinc/01/23/38/212012338.db2.gz BIMVSKOKCKSLBJ-UHFFFAOYSA-N -1 0 358.349 4.951 1 0 FJAFRM CC(C)c1ccccc1Sc1c([O-])cc(-c2ccc(O)cc2)oc1=O ZINC000036124585 205006383 /nfs/dbraw/zinc/00/63/83/205006383.db2.gz PSMFZJGARFLDCA-UHFFFAOYSA-N -1 0 354.427 4.993 1 0 FJAFRM CC(C)c1cccc2c1nc(Cc1c[nH]c3ccccc13)c(O)c2C(=O)[O-] ZINC000035087101 204987313 /nfs/dbraw/zinc/98/73/13/204987313.db2.gz QMSZYNYKJIVMKO-UHFFFAOYSA-N -1 0 360.413 4.834 1 0 FJAFRM CCCC[C@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(Cl)ccc1Cl ZINC000038930486 205044860 /nfs/dbraw/zinc/04/48/60/205044860.db2.gz WQHXUQNMTOLDDL-QGZVFWFLSA-N -1 0 356.249 4.908 1 0 FJAFRM O=C([O-])c1cnc2c(cnn2-c2ccccc2)c1Nc1cccc(Cl)c1 ZINC000042878895 205098595 /nfs/dbraw/zinc/09/85/95/205098595.db2.gz FXSVJSIAKNIGOC-UHFFFAOYSA-N -1 0 364.792 4.516 1 0 FJAFRM Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)[O-] ZINC000040402797 211745091 /nfs/dbraw/zinc/74/50/91/211745091.db2.gz AODKKWUXLUPDOR-UHFFFAOYSA-N -1 0 361.426 4.669 1 0 FJAFRM CCc1ccc2c(ccc(O)c2Cc2c(=O)[nH][n-]c2-c2ccc(C)cc2)c1 ZINC000169311769 206250352 /nfs/dbraw/zinc/25/03/52/206250352.db2.gz VLBFYIDXZARYBY-UHFFFAOYSA-N -1 0 358.441 4.690 1 0 FJAFRM CC(C)=CCC[C@]1(C)Oc2c(CC=C(C)C)cc(C(=O)[O-])cc2C[C@@H]1O ZINC000013461829 206303436 /nfs/dbraw/zinc/30/34/36/206303436.db2.gz BZURYTKOXWYRAG-UGKGYDQZSA-N -1 0 358.478 4.694 1 0 in-vitro FJAFRM CC[C@]1(CC(=O)[O-])OC[C@@H](Cc2ccccc2)c2c3cccc(C)c3[nH]c21 ZINC000026280378 211444090 /nfs/dbraw/zinc/44/40/90/211444090.db2.gz LYCDISHWFIQTOZ-UZUQRXQVSA-N -1 0 363.457 4.913 1 0 FJAFRM O=C([O-])Cc1ccc(Oc2nc3ccccc3nc2-c2cccs2)cc1 ZINC000001659564 210364094 /nfs/dbraw/zinc/36/40/94/210364094.db2.gz XASQJAGGYCISIA-UHFFFAOYSA-N -1 0 362.410 4.778 1 0 FJAFRM CC(C)CSc1cc2c(cc1Cl)C=C(C(=O)[O-])[C@@H](C(F)(F)F)O2 ZINC000066252766 221243079 /nfs/dbraw/zinc/24/30/79/221243079.db2.gz YBUPKAFNJNXZCU-ZDUSSCGKSA-N -1 0 366.788 4.879 1 0 FJAFRM CC1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2C(=O)[O-])CC1 ZINC000008602069 136151948 /nfs/dbraw/zinc/15/19/48/136151948.db2.gz BYCPSKPXNXKMGB-UHFFFAOYSA-N -1 0 372.852 4.527 1 0 FJAFRM CCCCNC(=O)n1c2ccc(Cl)cc2c2ccc([C@H](C)C(=O)[O-])cc21 ZINC000095553013 221960215 /nfs/dbraw/zinc/96/02/15/221960215.db2.gz GZIZYOXOCOOJDZ-LBPRGKRZSA-N -1 0 372.852 4.994 1 0 FJAFRM O=C([O-])c1csc(-n2nc(-c3ccccc3)c3oc4ccccc4c32)n1 ZINC000103249834 222329075 /nfs/dbraw/zinc/32/90/75/222329075.db2.gz RVZHDDCNBFOJJW-UHFFFAOYSA-N -1 0 361.382 4.593 1 0 FJAFRM COc1cccc(-c2nc([C@H]3CC[C@H](C(=O)[O-])CC3)cc3cccnc32)c1 ZINC000101565311 222277619 /nfs/dbraw/zinc/27/76/19/222277619.db2.gz LGRMMJXKINGJFV-GASCZTMLSA-N -1 0 362.429 4.664 1 0 FJAFRM CCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)[C@H](C)CC)c([O-])c12 ZINC000014586022 574413512 /nfs/dbraw/zinc/41/35/12/574413512.db2.gz PQMOXTJVIYEOQL-CYBMUJFWSA-N -1 0 372.461 4.894 1 0 endogenous,in-man FJAFRM CC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@]3(C[C@@H]4C(=O)[O-])CC[C@H]12 ZINC000032022346 574414053 /nfs/dbraw/zinc/41/40/53/574414053.db2.gz ZKXLEDOCSSUHKY-JGAQBGERSA-N -1 0 362.510 4.663 1 0 endogenous,in-man FJAFRM CCCCC[C@H]1C=C[C@H](CCCCC[C@H](C(=O)[O-])[C@H](O)CCCO)CC1 ZINC000085492932 291084015 /nfs/dbraw/zinc/08/40/15/291084015.db2.gz HLBPUFFLXMVORW-XSDIEEQYSA-N -1 0 368.558 4.934 1 0 biogenic,in-vitro FJAFRM CC(C)=CCC/C(C)=C/CC[C@@H](CC(=O)c1cc(O)ccc1O)C(=O)[O-] ZINC000015251941 203883693 /nfs/dbraw/zinc/88/36/93/203883693.db2.gz PNXHXPQJFNVWQM-AHQMPEJBSA-N -1 0 360.450 4.844 1 0 FJAFRM C[C@@H](c1ccccc1)c1nc2c(cccc2C(F)(F)F)c(C(=O)[O-])c1O ZINC000058655461 212014370 /nfs/dbraw/zinc/01/43/70/212014370.db2.gz XHHONXOGMOGSEV-JTQLQIEISA-N -1 0 361.319 4.809 1 0 FJAFRM COc1cccc(C(=O)[O-])c1NC(=O)/C=C/c1ccc(-c2ccccc2)cc1 ZINC000028012984 204872765 /nfs/dbraw/zinc/87/27/65/204872765.db2.gz ZEDQWOLWCMIMAO-NTCAYCPXSA-N -1 0 373.408 4.712 1 0 FJAFRM CCCCCNC(=O)N(C)CCCC/C=C\CCCCCCC(=O)[O-] ZINC000043068060 205099066 /nfs/dbraw/zinc/09/90/66/205099066.db2.gz IQFHLFLTBSGBTI-VURMDHGXSA-N -1 0 354.535 4.970 1 0 FJAFRM COc1ccc(-c2nc(Cc3ccc(Cl)cc3)sc2CC(=O)[O-])cc1 ZINC000045367293 205121321 /nfs/dbraw/zinc/12/13/21/205121321.db2.gz YGUWHKGGPRYCKD-UHFFFAOYSA-N -1 0 373.861 4.690 1 0 FJAFRM C[C@@H](c1nc(=O)o[n-]1)c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1 ZINC000013672542 220082689 /nfs/dbraw/zinc/08/26/89/220082689.db2.gz BGBIRITUKVVOAT-SECBINFHSA-N -1 0 352.287 4.752 1 0 FJAFRM CCN(c1ccnc(Nc2ccc(C(=O)[O-])cc2)n1)c1ccccc1Cl ZINC000087613222 205663888 /nfs/dbraw/zinc/66/38/88/205663888.db2.gz WUNZTFBHHZYLEC-UHFFFAOYSA-N -1 0 368.824 4.730 1 0 FJAFRM CC/C=C/[C@@H](CC)C/C(C)=C/[C@](O)(CC)C[C@@](O)(/C=C/C(=O)[O-])CC ZINC000169370189 206254611 /nfs/dbraw/zinc/25/46/11/206254611.db2.gz AVSPCYKDNIUSRR-KFYZWBJZSA-N -1 0 352.515 4.628 1 0 FJAFRM Cc1c2c(c(CCCCCC(=O)[O-])c3c1Oc1ccccc1O3)C(=O)OC2 ZINC000035090781 211629333 /nfs/dbraw/zinc/62/93/33/211629333.db2.gz KVAANFJPBXDNOH-UHFFFAOYSA-N -1 0 368.385 4.751 1 0 FJAFRM CCCCCCO[C@@H](C)[C@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000026398534 211446383 /nfs/dbraw/zinc/44/63/83/211446383.db2.gz DTSBTUSKJKTLJH-CQIOCVTLSA-N -1 0 352.515 4.967 1 0 FJAFRM Cc1cc(C)nc([N-]c2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1 ZINC000014952182 211105831 /nfs/dbraw/zinc/10/58/31/211105831.db2.gz LMFMPTPURHABEY-UHFFFAOYSA-N -1 0 373.869 4.508 1 0 FJAFRM Cc1noc([N-]S(=O)(=O)c2ccccc2-c2ccc(C(C)C)cc2)c1C ZINC000013782415 211060579 /nfs/dbraw/zinc/06/05/79/211060579.db2.gz URUYBJIXMGUFIG-UHFFFAOYSA-N -1 0 370.474 4.883 1 0 FJAFRM O=C([O-])COc1ccc(-n2cnc(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000013727514 211054676 /nfs/dbraw/zinc/05/46/76/211054676.db2.gz MBZNTKFXFWMZRA-UHFFFAOYSA-N -1 0 370.408 4.670 1 0 FJAFRM O=C([O-])c1nc(-c2ccc(Cl)c(Cl)c2)nc2ccc(Cl)cc21 ZINC000001618647 210362629 /nfs/dbraw/zinc/36/26/29/210362629.db2.gz JFFWBKRQLHSFHM-UHFFFAOYSA-N -1 0 353.592 4.955 1 0 FJAFRM CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cc2[n-]c(=S)oc2c(Cl)c1 ZINC000096934786 222143715 /nfs/dbraw/zinc/14/37/15/222143715.db2.gz SVJYXHZBQURIEI-MRXNPFEDSA-N -1 0 371.849 4.841 1 0 FJAFRM O=C([O-])[C@H]1CC[C@H](c2cc3cccnc3c(-c3cccc(F)c3)n2)CC1 ZINC000101565325 222277954 /nfs/dbraw/zinc/27/79/54/222277954.db2.gz XWVBOPKUSVZZPJ-OKILXGFUSA-N -1 0 350.393 4.794 1 0 FJAFRM CC/C=C/[C@@H](CC)C/C(C)=C/[C@@](O)(CC)C[C@@](O)(/C=C/C(=O)[O-])CC ZINC000169370188 222567117 /nfs/dbraw/zinc/56/71/17/222567117.db2.gz AVSPCYKDNIUSRR-LAJCXTANSA-N -1 0 352.515 4.628 1 0 FJAFRM CC=C(NNc1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl)c1ccccc1 ZINC000064704911 212042519 /nfs/dbraw/zinc/04/25/19/212042519.db2.gz KWXCRWZWBFVDOG-XNWCZRBMSA-N -1 0 372.639 4.718 1 0 FJAFRM O=C([O-])c1ccc2c(c1)[C@@H](SCc1cccnc1)c1ccccc1CO2 ZINC000002012843 204024030 /nfs/dbraw/zinc/02/40/30/204024030.db2.gz QPSJAHYNYKZLMW-FQEVSTJZSA-N -1 0 363.438 4.695 1 0 FJAFRM O=C([O-])Cc1ccc(Oc2nc3ccccc3nc2-c2ccccc2)cc1 ZINC000006582456 204254230 /nfs/dbraw/zinc/25/42/30/204254230.db2.gz FWJUJPWPCHZQFF-UHFFFAOYSA-N -1 0 356.381 4.716 1 0 FJAFRM O=C([O-])c1ccc(C(=O)Nc2cc3c4c(c2)CCCCC4CCCC3)nc1 ZINC000059027164 212015026 /nfs/dbraw/zinc/01/50/26/212015026.db2.gz PUQKXEZPGZCJCS-UHFFFAOYSA-N -1 0 364.445 4.569 1 0 FJAFRM O=C([O-])c1ccccc1NC(=O)c1ccc(F)c(Oc2ccccc2)c1 ZINC000013611160 204539712 /nfs/dbraw/zinc/53/97/12/204539712.db2.gz OPLSSBDEHIIFAG-UHFFFAOYSA-N -1 0 351.333 4.569 1 0 in-vivo FJAFRM CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(N)cc3)c(CC(=O)[O-])n2C1 ZINC000013737366 204550565 /nfs/dbraw/zinc/55/05/65/204550565.db2.gz LHWCJPUMRLVZST-UHFFFAOYSA-N -1 0 360.457 4.614 1 0 FJAFRM O=C([O-])c1cccc2c(=O)cc(-c3cccc(OCc4ccccc4)c3)oc12 ZINC000029225446 204896299 /nfs/dbraw/zinc/89/62/99/204896299.db2.gz ZWUISBSVEOZDKK-UHFFFAOYSA-N -1 0 372.376 4.737 1 0 FJAFRM CC(C)N(C(=O)[C@@H](C)c1ccc(-c2ccc(C(=O)[O-])cc2)cc1)C(C)C ZINC000029415198 204899700 /nfs/dbraw/zinc/89/97/00/204899700.db2.gz GLXJLFRNSUCJSN-INIZCTEOSA-N -1 0 353.462 4.801 1 0 FJAFRM O=C(NCc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1[O-] ZINC000029560741 204902582 /nfs/dbraw/zinc/90/25/82/204902582.db2.gz SSLVQRZWPRNPNR-UHFFFAOYSA-N -1 0 365.043 4.936 1 0 FJAFRM CCCC[C@@H](C)[C@H](O)/C=C/[C@@H]1CCC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000038494324 205041587 /nfs/dbraw/zinc/04/15/87/205041587.db2.gz HYWUHKAWNFZUTL-KILXOWTBSA-N -1 0 350.499 4.526 1 0 FJAFRM Cc1ccc2c(nc(C3(c4ccc(Cl)cc4)CC3)c(O)c2C(=O)[O-])c1C ZINC000058638749 205277051 /nfs/dbraw/zinc/27/70/51/205277051.db2.gz FUHSQIQHVOBKIJ-UHFFFAOYSA-N -1 0 367.832 4.989 1 0 FJAFRM O=C([O-])C1=Cc2cc(Cl)cc(-c3ccc(F)cc3)c2O[C@H]1C(F)(F)F ZINC000066103672 205364554 /nfs/dbraw/zinc/36/45/54/205364554.db2.gz JJWCCMOALVRLLA-OAHLLOKOSA-N -1 0 372.701 4.937 1 0 FJAFRM O=C([O-])c1c(O)c(-c2ccc(Cl)cc2)nc2ccc(C(F)(F)F)cc21 ZINC000034803349 211622705 /nfs/dbraw/zinc/62/27/05/211622705.db2.gz VKXYBRPZHFQWGP-UHFFFAOYSA-N -1 0 367.710 4.978 1 0 FJAFRM CC/C=C/[C@@H](CC)C/C(C)=C/[C@@](O)(CC)C[C@](O)(/C=C/C(=O)[O-])CC ZINC000033955048 211614863 /nfs/dbraw/zinc/61/48/63/211614863.db2.gz AVSPCYKDNIUSRR-LYSUOXDISA-N -1 0 352.515 4.628 1 0 FJAFRM COc1ccc2c(c1)nc1occc1c2Sc1ccc(C(=O)[O-])cc1 ZINC000029044155 211504036 /nfs/dbraw/zinc/50/40/36/211504036.db2.gz ZUBPEHURRONPMD-UHFFFAOYSA-N -1 0 351.383 4.839 1 0 FJAFRM N#CN=c1[n-]nc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)s1 ZINC000013828134 211062368 /nfs/dbraw/zinc/06/23/68/211062368.db2.gz VZQHTJARSRVOIR-UHFFFAOYSA-N -1 0 361.352 4.860 1 0 FJAFRM CCCc1cc(C(=O)OC)cc(CCC)c1O[C@H](C(=O)[O-])c1ccccc1 ZINC000013539260 211039807 /nfs/dbraw/zinc/03/98/07/211039807.db2.gz JVBKTIFDZAGSRW-FQEVSTJZSA-N -1 0 370.445 4.583 1 0 FJAFRM Cc1c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)[nH]cc1CCC(=O)[O-] ZINC000003834041 210495602 /nfs/dbraw/zinc/49/56/02/210495602.db2.gz CEFJMJRPRONXNH-UNOMPAQXSA-N -1 0 372.424 4.500 1 0 FJAFRM COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)[O-])cc2C)c1 ZINC000103278788 222330909 /nfs/dbraw/zinc/33/09/09/222330909.db2.gz OWIXXPFYJBLGOI-UHFFFAOYSA-N -1 0 352.365 4.647 1 0 FJAFRM CC(C)(CC(=O)[O-])Cc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1 ZINC000000597753 210249468 /nfs/dbraw/zinc/24/94/68/210249468.db2.gz XKGDERIYYDNMFJ-UHFFFAOYSA-N -1 0 374.843 4.921 1 0 FJAFRM O=C([O-])C1=Cc2cc(Cl)cc(-c3ccccc3)c2O[C@@H]1C(F)(F)F ZINC000064559052 212040175 /nfs/dbraw/zinc/04/01/75/212040175.db2.gz UROLELMVGKTSPJ-HNNXBMFYSA-N -1 0 354.711 4.798 1 0 FJAFRM Cc1cccc(COc2cc([O-])c3c(=O)c(O)c(-c4ccccc4)oc3c2)c1 ZINC000064539914 205299928 /nfs/dbraw/zinc/29/99/28/205299928.db2.gz WADKVKPBLNCBLK-UHFFFAOYSA-N -1 0 374.392 4.759 1 0 FJAFRM O=C([O-])C1=Cc2cc(Cl)cc(-c3ccc(O)cc3)c2O[C@@H]1C(F)(F)F ZINC000066101377 205363749 /nfs/dbraw/zinc/36/37/49/205363749.db2.gz JDTBZAHAUIUATQ-HNNXBMFYSA-N -1 0 370.710 4.504 1 0 FJAFRM C/C1=C/CC[C@@](C)(O)/C=C\[C@@H](C(C)C)[C@@H](OC(=O)c2ccc(O)cc2)C1 ZINC000169291202 206248850 /nfs/dbraw/zinc/24/88/50/206248850.db2.gz AVRRAMZPNSQDIW-RTFCZXGWSA-N -1 0 358.478 4.627 1 0 FJAFRM O=C([O-])c1cccc(Cn2cnc3ccc(-c4ccc5cc[nH]c5c4)cc32)c1 ZINC000169348540 206253943 /nfs/dbraw/zinc/25/39/43/206253943.db2.gz WADDJDDPTKHZHW-UHFFFAOYSA-N -1 0 367.408 4.931 1 0 FJAFRM C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=C(C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000034307308 211616529 /nfs/dbraw/zinc/61/65/29/211616529.db2.gz OYVGUGDAAZPUSG-IRJIZISJSA-N -1 0 360.538 4.895 1 0 FJAFRM O=C([O-])c1ccc(Cl)cc1NC(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000013531888 206303473 /nfs/dbraw/zinc/30/34/73/206303473.db2.gz TUTFQHHNIWPGQV-UHFFFAOYSA-N -1 0 358.703 4.701 1 0 FJAFRM O=C([O-])c1c(Cl)cccc1NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000096938307 206543765 /nfs/dbraw/zinc/54/37/65/206543765.db2.gz ZXISIAFSEKIFGO-UHFFFAOYSA-N -1 0 351.789 4.958 1 0 FJAFRM CCC[C@@]1(CCC(=O)[O-])Cc2cc(OCc3ccccc3)ccc2C1=O ZINC000028229980 211483085 /nfs/dbraw/zinc/48/30/85/211483085.db2.gz ARMYTXPZZHDHPS-JOCHJYFZSA-N -1 0 352.430 4.656 1 0 FJAFRM CCCCCCO[C@H](C)[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000026398543 211446222 /nfs/dbraw/zinc/44/62/22/211446222.db2.gz DTSBTUSKJKTLJH-PTIKXVDVSA-N -1 0 352.515 4.967 1 0 FJAFRM O=C([O-])C1=Cc2c(ccc(Cl)c2Oc2ccccc2)O[C@@H]1C(F)(F)F ZINC000066260039 221243962 /nfs/dbraw/zinc/24/39/62/221243962.db2.gz HVQDIKGNRQZLDX-HNNXBMFYSA-N -1 0 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UJPKDQKXBREQBZ-XLFHBGCDSA-N -1 0 356.249 4.764 1 0 FJAFRM Nc1sc(-c2ccc(C(=O)[O-])cc2)cc1C(=O)c1ccc(Cl)cc1 ZINC000064553470 221147502 /nfs/dbraw/zinc/14/75/02/221147502.db2.gz PWOOHQIEOKVOGM-UHFFFAOYSA-N -1 0 357.818 4.580 1 0 FJAFRM CCCCCCc1cc2ccc(OC)cc2n1C(=O)C[C@@H](C)CC(=O)[O-] ZINC000103270862 222330757 /nfs/dbraw/zinc/33/07/57/222330757.db2.gz RELBRSKOGVTUQH-OAHLLOKOSA-N -1 0 359.466 4.914 1 0 FJAFRM Cc1ccc(Cl)c(Nc2ccccc2-c2n[n-]c(=NC#N)o2)c1Cl ZINC000000592153 581093098 /nfs/dbraw/zinc/09/30/98/581093098.db2.gz NHRBGODRNWECEP-UHFFFAOYSA-N -1 0 360.204 4.988 1 0 FJAFRM O=c1[nH]c2cc(Cl)cnc2c([O-])c1-c1cccc(Oc2ccccc2)c1 ZINC000000591629 219304450 /nfs/dbraw/zinc/30/44/50/219304450.db2.gz UGPKILZIIJMWGQ-UHFFFAOYSA-N -1 0 364.788 4.741 1 0 FJAFRM O=C([O-])[C@@H](C/C=C/CCCCCCCC[C@@H]1C=C(CO)CC1)CCCO ZINC000085489282 291085208 /nfs/dbraw/zinc/08/52/08/291085208.db2.gz UBGUJVICJUKELH-WSXJYFSRSA-N -1 0 366.542 4.856 1 0 biogenic,in-vitro FJAFRM O=C([O-])c1cccc(Cn2cnc3cc(-c4ccc5cc[nH]c5c4)ccc32)c1 ZINC000169348541 209520348 /nfs/dbraw/zinc/52/03/48/209520348.db2.gz DSVYWEMDKVPXMX-UHFFFAOYSA-N -1 0 367.408 4.931 1 0 FJAFRM CCOc1cccc(-c2ccc(Nc3cnccc3C(=O)[O-])c(F)c2)c1 ZINC000103278716 209250667 /nfs/dbraw/zinc/25/06/67/209250667.db2.gz BHHGLDXAUYRGRI-UHFFFAOYSA-N -1 0 352.365 4.728 1 0 FJAFRM C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1C(=O)[O-] ZINC000013677452 220084587 /nfs/dbraw/zinc/08/45/87/220084587.db2.gz REJKALRSHUBPIT-CSKARUKUSA-N -1 0 350.201 4.734 1 0 FJAFRM CC/C=C/[C@H](CC)C/C(C)=C/[C@@](O)(CC)C[C@](O)(/C=C/C(=O)[O-])CC ZINC000033955049 208103428 /nfs/dbraw/zinc/10/34/28/208103428.db2.gz AVSPCYKDNIUSRR-XJFPLECQSA-N -1 0 352.515 4.628 1 0 FJAFRM O=C([O-])c1c(O)c(Cc2ccccc2Cl)nc2c1ccc1c2CCCC1 ZINC000035087208 208119803 /nfs/dbraw/zinc/11/98/03/208119803.db2.gz LDASVCIUTPTLAT-UHFFFAOYSA-N -1 0 367.832 4.762 1 0 FJAFRM CCN(CC)c1ccc(-c2nc3c(C)c(C)ccc3c(C(=O)[O-])c2O)cc1 ZINC000052971498 208441367 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352.515 4.628 1 0 FJAFRM CC(=O)Nc1ccc(/C=C2\c3ccc(F)cc3C(CC(=O)[O-])=C2C)cc1 ZINC000095590100 209083356 /nfs/dbraw/zinc/08/33/56/209083356.db2.gz AZXHKCFPLYTROX-NVMNQCDNSA-N -1 0 351.377 4.587 1 0 FJAFRM CC(C)NC(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)[O-] ZINC000096924191 222140032 /nfs/dbraw/zinc/14/00/32/222140032.db2.gz PRSSQOSLTGNGCP-UHFFFAOYSA-N -1 0 373.261 4.950 1 0 FJAFRM COc1ccc([C@@H]2c3ccccc3[C@H](c3ccc(OC)cc3)[C@H]2C(=O)[O-])cc1 ZINC000100742356 222251181 /nfs/dbraw/zinc/25/11/81/222251181.db2.gz FZNLSLGOBKSDLA-JKHIJQBDSA-N -1 0 374.436 4.682 1 0 FJAFRM CCCCOc1ccc(-n2c(=O)c(CCCC)c([O-])c3cccnc32)cc1 ZINC000100814663 222254035 /nfs/dbraw/zinc/25/40/35/222254035.db2.gz YGCONDOHLJOSMC-UHFFFAOYSA-N -1 0 366.461 4.613 1 0 FJAFRM CCOc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)[O-])c(F)c2)c1 ZINC000103278712 222330250 /nfs/dbraw/zinc/33/02/50/222330250.db2.gz HHVLQUSSFINJKS-UHFFFAOYSA-N -1 0 370.355 4.867 1 0 FJAFRM CCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)[C@@H](C)CC)c([O-])c12 ZINC000014586020 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358.478 4.591 1 0 FJAFRM Cc1c2c(=O)n(-c3ccccc3)c(-c3ccccc3)c-2[n-]n1-c1ccccc1 ZINC000045302270 208330307 /nfs/dbraw/zinc/33/03/07/208330307.db2.gz VMEOTDOTDMGYLX-HSZRJFAPSA-N -1 0 365.436 4.931 1 0 FJAFRM O=C([O-])c1sc(-c2ccccc2)cc1-c1cc(=O)[nH]nc1-c1ccccc1 ZINC000058494217 208586375 /nfs/dbraw/zinc/58/63/75/208586375.db2.gz UJEFEATWPQHCPH-UHFFFAOYSA-N -1 0 374.421 4.531 1 0 FJAFRM CCC[C@]1(CCC(=O)[O-])Cc2cc(OCc3ccccc3)ccc2C1=O ZINC000028229984 220566322 /nfs/dbraw/zinc/56/63/22/220566322.db2.gz ARMYTXPZZHDHPS-QFIPXVFZSA-N -1 0 352.430 4.656 1 0 FJAFRM O=C([O-])C[C@@]1(C2CCC2)OCCc2c1[nH]c1c2c(Cl)ccc1Cl ZINC000049067639 221017818 /nfs/dbraw/zinc/01/78/18/221017818.db2.gz LEJRNUOQQNRWRO-KRWDZBQOSA-N -1 0 354.233 4.518 1 0 FJAFRM CC[C@H](C)[C@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(Cl)ccc1Cl ZINC000049112147 221019488 /nfs/dbraw/zinc/01/94/88/221019488.db2.gz UJPKDQKXBREQBZ-XYZCENFISA-N -1 0 356.249 4.764 1 0 FJAFRM O=C([O-])c1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000062224697 221139636 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0 FJAFRM O=C([O-])c1cc(-c2ccccc2OCc2ccccc2Cl)ccc1O ZINC000103239705 209249057 /nfs/dbraw/zinc/24/90/57/209249057.db2.gz VYEAPYGLQMCGKZ-UHFFFAOYSA-N -1 0 354.789 4.990 1 0 FJAFRM O=C(Cc1nc2ccccc2n(-c2ccccc2)c1=O)c1ccc(F)cc1 ZINC000101625147 209227174 /nfs/dbraw/zinc/22/71/74/209227174.db2.gz ALIQSQOSGOASDZ-STZFKDTASA-N -1 0 358.372 4.581 1 0 FJAFRM CCCc1cc(C(=O)OC)cc(CCC)c1O[C@@H](C(=O)[O-])c1ccccc1 ZINC000013539257 220071928 /nfs/dbraw/zinc/07/19/28/220071928.db2.gz JVBKTIFDZAGSRW-HXUWFJFHSA-N -1 0 370.445 4.583 1 0 FJAFRM COc1cccc2c1-c1ccc3c(c1[C@@H](CC(=O)[O-])O2)C(C)=CC(C)(C)N3 ZINC000013470752 220068840 /nfs/dbraw/zinc/06/88/40/220068840.db2.gz HXGINZRMCUIHOF-QGZVFWFLSA-N -1 0 365.429 4.878 1 0 FJAFRM O=C([O-])CC1(Cc2nc3cc(F)ccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000013826761 220097141 /nfs/dbraw/zinc/09/71/41/220097141.db2.gz XXJXZRBBJBHJRP-UHFFFAOYSA-N -1 0 372.827 4.675 1 0 FJAFRM CCc1ccc(OC)c2cc(-c3ccc(-c4ccc(C(=O)[O-])o4)[nH]3)oc21 ZINC000029467295 207991967 /nfs/dbraw/zinc/99/19/67/207991967.db2.gz VIDMYGKEPZRROX-UHFFFAOYSA-N -1 0 351.358 4.957 1 0 FJAFRM CCCCCNC(=S)NCCCC/C=C\CCCCCCC(=O)[O-] ZINC000043023725 208300872 /nfs/dbraw/zinc/30/08/72/208300872.db2.gz XZCDMUCBAMBZQK-ALCCZGGFSA-N -1 0 356.576 4.792 1 0 in-vivo FJAFRM O=C([O-])C[C@@H](O)CCc1ccc(-c2ccc3c(c2)Cc2ccccc2-3)cc1 ZINC000045245352 208326410 /nfs/dbraw/zinc/32/64/10/208326410.db2.gz WAQGXNYSPYKOPK-NRFANRHFSA-N -1 0 358.437 4.693 1 0 FJAFRM Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1cccc(-c2ccccc2)c1 ZINC000029407813 220603930 /nfs/dbraw/zinc/60/39/30/220603930.db2.gz CCKNTRPNHKPPAL-UHFFFAOYSA-N -1 0 361.397 4.786 1 0 FJAFRM Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)ncc2n1CC(=O)[O-] ZINC000035996454 220798267 /nfs/dbraw/zinc/79/82/67/220798267.db2.gz DEKLQJYMIZJDHC-UHFFFAOYSA-N -1 0 367.257 4.887 1 0 FJAFRM COc1cccc(-n2ccc3ccc(Cc4cccc(C(=O)[O-])c4)cc32)c1 ZINC000049785954 221027772 /nfs/dbraw/zinc/02/77/72/221027772.db2.gz IPBIAKHFKSHBAS-UHFFFAOYSA-N -1 0 357.409 4.928 1 0 FJAFRM O=C([O-])C1=Cc2c(ccc(Cl)c2Oc2ccccc2)O[C@H]1C(F)(F)F ZINC000066260038 221243982 /nfs/dbraw/zinc/24/39/82/221243982.db2.gz HVQDIKGNRQZLDX-OAHLLOKOSA-N -1 0 370.710 4.924 1 0 FJAFRM O=C([O-])c1cc(-c2ccc(Oc3nccs3)cc2)nc2ccc(F)cc21 ZINC000096923844 222140205 /nfs/dbraw/zinc/14/02/05/222140205.db2.gz SJFFZIHLWAUPIE-UHFFFAOYSA-N -1 0 366.373 4.988 1 0 FJAFRM O=C([O-])c1cc(-c2ccc(OC(F)(F)F)cc2)nc2ccc(F)cc21 ZINC000096927268 222141740 /nfs/dbraw/zinc/14/17/40/222141740.db2.gz FAULTZDJLPRISO-UHFFFAOYSA-N -1 0 351.255 4.638 1 0 FJAFRM Cc1c(-c2ccccc2)nc(-c2nc(C(=O)[O-])cs2)n1-c1ccccc1 ZINC000096938278 222143392 /nfs/dbraw/zinc/14/33/92/222143392.db2.gz YWYODXZYUGHQEV-UHFFFAOYSA-N -1 0 361.426 4.669 1 0 FJAFRM CC(C)=CCC[C@@]1(C)Oc2c(CC=C(C)C)cc(C(=O)[O-])cc2C[C@@H]1O ZINC000013461827 560217160 /nfs/dbraw/zinc/21/71/60/560217160.db2.gz BZURYTKOXWYRAG-SIKLNZKXSA-N -1 0 358.478 4.694 1 0 biogenic,in-vitro FJAFRM O=C([O-])[C@@H](Cc1ccccc1)Oc1ccc(CCCc2ccccc2)cc1 ZINC000045286822 581101684 /nfs/dbraw/zinc/10/16/84/581101684.db2.gz SMIOIVPAQCHIDD-HSZRJFAPSA-N -1 0 360.453 4.937 1 0 FJAFRM O=C([O-])COc1ccc(-c2cc(-c3c(Cl)cccc3Cl)no2)cc1 ZINC000169342543 209519216 /nfs/dbraw/zinc/51/92/16/209519216.db2.gz FBOKRFKGAVYROT-UHFFFAOYSA-N -1 0 364.184 4.779 1 0 FJAFRM O=C([O-])Cc1ccc(Nc2nc(-c3ccccc3)nc3ccccc32)cc1 ZINC000096923886 209161861 /nfs/dbraw/zinc/16/18/61/209161861.db2.gz OZPGHGTUKSZMER-UHFFFAOYSA-N -1 0 355.397 4.668 1 0 FJAFRM CC[C@@H](C)[C@H]1O[C@@H](c2c(O)c(-c3ccccc3)cn([O-])c2=O)[C@H](C)C[C@@H]1C ZINC000096900986 209160550 /nfs/dbraw/zinc/16/05/50/209160550.db2.gz KMGDCJDRYJVZCA-JQGYYDNOSA-N -1 0 371.477 4.607 1 0 FJAFRM CCC(=O)Nc1c2ccccc2ccc1C([O-])(C(F)(F)F)C(F)(F)F ZINC000013489784 220070220 /nfs/dbraw/zinc/07/02/20/220070220.db2.gz NTSVSXZWCKTFAR-UHFFFAOYSA-N -1 0 365.273 4.501 1 0 FJAFRM COc1cccc(-c2ccc(NC(=O)c3ccsc3C(=O)[O-])c(F)c2)c1 ZINC000013681616 220084546 /nfs/dbraw/zinc/08/45/46/220084546.db2.gz GIUMGVUBDBDTDX-UHFFFAOYSA-N -1 0 371.389 4.513 1 0 in-vivo FJAFRM CCCc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000013782413 220094482 /nfs/dbraw/zinc/09/44/82/220094482.db2.gz PTGBBGYJNDIZFK-UHFFFAOYSA-N -1 0 370.474 4.712 1 0 FJAFRM O=C([O-])Cn1cc(Cc2nc3ccc(Cl)cc3s2)c2ccccc21 ZINC000011536148 207314176 /nfs/dbraw/zinc/31/41/76/207314176.db2.gz QEZMOSMYZHVULB-UHFFFAOYSA-N -1 0 356.834 4.580 1 0 FJAFRM O=C([O-])[C@H]1[C@@H]2Oc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc3[C@@H]21 ZINC000040403507 208250087 /nfs/dbraw/zinc/25/00/87/208250087.db2.gz LUOBBBRZVISPTB-RBSFLKMASA-N -1 0 370.710 4.710 1 0 FJAFRM CCCCCN(C)C(=O)NCCCC/C=C\CCCCCCC(=O)[O-] ZINC000043121359 208302818 /nfs/dbraw/zinc/30/28/18/208302818.db2.gz SERXGLBOJWXYKG-VURMDHGXSA-N -1 0 354.535 4.970 1 0 FJAFRM COc1ccc(CCn2c3ccc(C(=O)[O-])cc3nc2-c2ccccc2)cc1 ZINC000043123039 208303355 /nfs/dbraw/zinc/30/33/55/208303355.db2.gz ZEFYYLGNZIWSLK-UHFFFAOYSA-N -1 0 372.424 4.653 1 0 FJAFRM CCSc1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)[O-])cc1 ZINC000071335177 208762782 /nfs/dbraw/zinc/76/27/82/208762782.db2.gz BAEUVFVUAABNHC-UHFFFAOYSA-N -1 0 356.365 4.948 1 0 FJAFRM Cc1c(C(=O)c2ccc(-c3ccccc3)cc2)c(C)n(C)c1CCC(=O)[O-] ZINC000082158476 208949768 /nfs/dbraw/zinc/94/97/68/208949768.db2.gz RCFOGIUVLYZHMV-UHFFFAOYSA-N -1 0 361.441 4.557 1 0 FJAFRM O=C([O-])C[C@]1(CC2CC2)OCCc2c1[nH]c1c2c(Cl)ccc1Cl ZINC000049051757 221017796 /nfs/dbraw/zinc/01/77/96/221017796.db2.gz MSRQXMJCXMMJIJ-KRWDZBQOSA-N -1 0 354.233 4.518 1 0 FJAFRM O=C([O-])C1=Cc2cc(Cl)cc(-c3ccc(F)cc3)c2O[C@@H]1C(F)(F)F ZINC000066103671 221241331 /nfs/dbraw/zinc/24/13/31/221241331.db2.gz JJWCCMOALVRLLA-HNNXBMFYSA-N -1 0 372.701 4.937 1 0 FJAFRM O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc(Cc2ccccc2)cc1 ZINC000066123161 221242927 /nfs/dbraw/zinc/24/29/27/221242927.db2.gz RAMOYFHQPOBOAT-UHFFFAOYSA-N -1 0 365.816 4.881 1 0 FJAFRM CCCCC1([C@H](O)/C=C/[C@H]2CCC(=O)[C@@H]2CCCCCC(=O)[O-])CCC1 ZINC000169315191 222559836 /nfs/dbraw/zinc/55/98/36/222559836.db2.gz KFWNCNNBGJRBNK-NKYRBWEESA-N -1 0 364.526 4.894 1 0 FJAFRM O=C([O-])c1c2cc(F)ccc2nc2c1CCc1nc(-c3ccccc3)ccc1-2 ZINC000026837230 581101636 /nfs/dbraw/zinc/10/16/36/581101636.db2.gz WBGQYABREKQGQT-UHFFFAOYSA-N -1 0 370.383 4.900 1 0 FJAFRM