smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(S(=O)(=O)[N-]c2ncc(C(=O)[O-])s2)cc1 ZINC000001667531 355945289 /nfs/dbraw/zinc/94/52/89/355945289.db2.gz UVWBGXXTQBAIOZ-UHFFFAOYSA-N -2 0 299.333 1.224 40 0 CDABRL CC(C)(C)c1ccc(C(=O)[O-])cc1S(=O)(=O)[O-] ZINC000070453884 357724086 /nfs/dbraw/zinc/72/40/86/357724086.db2.gz OBJZBBNHVWGOCV-UHFFFAOYSA-N -2 0 258.295 1.929 40 0 CDABRL COc1ccc(OC)c(-n2[n-]c(C(=O)[O-])cc2=O)c1 ZINC000217699588 359020786 /nfs/dbraw/zinc/02/07/86/359020786.db2.gz QBRLJSDUCVQJDK-UHFFFAOYSA-N -2 0 264.237 1.293 40 0 CDABRL COc1ccc(-n2[n-]c(C(=O)[O-])cc2=O)c(OC)c1 ZINC000217699474 189711268 /nfs/dbraw/zinc/71/12/68/189711268.db2.gz OPYPCLCMPHSFCO-UHFFFAOYSA-N -2 0 264.237 1.293 40 0 CDABRL COc1ccc2nc(C)c(C(=O)[O-])c(C(=O)[O-])c2c1 ZINC000001871583 295279498 /nfs/dbraw/zinc/27/94/98/295279498.db2.gz MPQLTUCYYXOHCV-UHFFFAOYSA-N -2 0 261.233 1.948 40 0 CDABRL Cc1ccc(C(=O)[O-])cc1N1C[C@H](C(=O)[O-])CC1=O ZINC000045953210 301532720 /nfs/dbraw/zinc/53/27/20/301532720.db2.gz SWFQFPGVCRGWMG-SECBINFHSA-N -2 0 263.249 1.131 40 0 CDABRL CC(C)(CC(=O)[O-])c1ccc(OCC(=O)[O-])cc1 ZINC000085398507 179050403 /nfs/dbraw/zinc/05/04/03/179050403.db2.gz PBUVCFYEYITIIP-UHFFFAOYSA-N -2 0 252.266 1.902 40 0 CDABRL O=C([O-])c1ccc(CNc2ccc(C(=O)[O-])cc2O)o1 ZINC000008702259 170347489 /nfs/dbraw/zinc/34/74/89/170347489.db2.gz GAKLRAAAYYBJIA-UHFFFAOYSA-N -2 0 277.232 1.994 40 0 CDABRL CC(=O)[C@@](C)(O)[C@@H](OP(=O)([O-])[O-])c1ccccc1 ZINC000001621187 278233528 /nfs/dbraw/zinc/23/35/28/278233528.db2.gz RLWGDFPKATZCHV-WDEREUQCSA-N -2 0 274.209 1.177 40 0 CDABRL COc1ccc2c(c1)[C@@]1(C(=O)[O-])CC=CC[C@]1(C(=O)[O-])C2 ZINC000001706468 295272843 /nfs/dbraw/zinc/27/28/43/295272843.db2.gz BMZJYVOYTHCWAX-HZPDHXFCSA-N -2 0 288.299 1.995 40 0 CDABRL C[C@@H](SC(=S)S[C@@H](C)C(=O)[O-])C(=O)[O-] ZINC000001670902 364402950 /nfs/dbraw/zinc/40/29/50/364402950.db2.gz WJSJKNCWBHCYME-ZXZARUISSA-N -2 0 254.354 1.684 40 0 CDABRL CC(=O)[C@@](C)(O)[C@H](OP(=O)([O-])[O-])c1ccccc1 ZINC000001621185 278233460 /nfs/dbraw/zinc/23/34/60/278233460.db2.gz RLWGDFPKATZCHV-GHMZBOCLSA-N -2 0 274.209 1.177 40 0 CDABRL O=C([O-])c1c[n-]n2c1nc(-c1cccnc1)cc2=O ZINC000110756250 186321477 /nfs/dbraw/zinc/32/14/77/186321477.db2.gz OZQXZFXAYHEHJJ-UHFFFAOYSA-N -2 0 256.221 1.195 40 0 CDABRL O=C([O-])CCSCCCSCCC(=O)[O-] ZINC000068604375 357651759 /nfs/dbraw/zinc/65/17/59/357651759.db2.gz BQKNIYWZNXVXPJ-UHFFFAOYSA-N -2 0 252.357 1.792 40 0 CDABRL COc1ccc(OCC(=O)[O-])c(C(=O)CCC(=O)[O-])c1 ZINC000001617871 355942237 /nfs/dbraw/zinc/94/22/37/355942237.db2.gz FTMSDYIKJKPDQY-UHFFFAOYSA-N -2 0 282.248 1.206 40 0 CDABRL CCCC(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000011638309 356275951 /nfs/dbraw/zinc/27/59/51/356275951.db2.gz SXXQMAHOVOKHFQ-UHFFFAOYSA-N -2 0 251.238 1.822 40 0 CDABRL CC(=O)N[C@H](Cc1cc(Cl)c([O-])c(Cl)c1)C(=O)[O-] ZINC000013349851 356345365 /nfs/dbraw/zinc/34/53/65/356345365.db2.gz JXTXIPSILLOFNY-SECBINFHSA-N -2 0 292.118 1.831 40 0 CDABRL O=C([O-])c1cc(I)cc(C(=O)[O-])n1 ZINC000014983091 304225595 /nfs/dbraw/zinc/22/55/95/304225595.db2.gz CIYYPWOUZPEAHS-UHFFFAOYSA-N -2 0 293.016 1.083 40 0 CDABRL C[C@@H](SC(=S)S[C@H](C)C(=O)[O-])C(=O)[O-] ZINC000001670904 364402719 /nfs/dbraw/zinc/40/27/19/364402719.db2.gz WJSJKNCWBHCYME-QWWZWVQMSA-N -2 0 254.354 1.684 40 0 CDABRL O=C([O-])c1ncc(-c2ccc(F)cc2)nc1C(=O)[O-] ZINC000035572198 304283767 /nfs/dbraw/zinc/28/37/67/304283767.db2.gz UMIMZZBEDSTQRB-UHFFFAOYSA-N -2 0 262.196 1.679 40 0 CDABRL CC[C@@H](C)NC(=O)COc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000217725334 189711840 /nfs/dbraw/zinc/71/18/40/189711840.db2.gz JKDYNQKLOPKLDI-MRVPVSSYSA-N -2 0 295.291 1.377 40 0 CDABRL O=C([O-])c1ccc(Cl)c(N2C[C@H](C(=O)[O-])CC2=O)c1 ZINC000045953305 304244596 /nfs/dbraw/zinc/24/45/96/304244596.db2.gz XQFNWUZITMUQBN-SSDOTTSWSA-N -2 0 283.667 1.476 40 0 CDABRL O=C([O-])CC[C@H]1CCc2cccc(OCC(=O)[O-])c2C1=O ZINC000006513276 304063700 /nfs/dbraw/zinc/06/37/00/304063700.db2.gz UBVWXAZWNFVASH-SNVBAGLBSA-N -2 0 292.287 1.760 40 0 CDABRL CC(=O)c1cc(C)c(O)c(CC2=C([O-])[C@@H](C)OC2=O)c1O ZINC000100059647 374157488 /nfs/dbraw/zinc/15/74/88/374157488.db2.gz YLIUZRWENFNXMA-MRVPVSSYSA-N -2 0 292.287 1.909 40 0 biogenic,in-vitro CDABRL Cc1cc([N-]S(=O)(=O)C(F)(F)F)ccc1C(=O)[O-] ZINC000044750131 175244912 /nfs/dbraw/zinc/24/49/12/175244912.db2.gz UXCVGAQJHVRLHH-UHFFFAOYSA-N -2 0 283.227 1.955 40 0 CDABRL CC(=O)NC(C(=O)[O-])(C(=O)[O-])c1csc2ccccc21 ZINC000001701093 278078177 /nfs/dbraw/zinc/07/81/77/278078177.db2.gz WVSMASHXLIPYMG-UHFFFAOYSA-N -2 0 293.300 1.402 40 0 CDABRL O=C([O-])CC[C@@]1(C(=O)[O-])CCC(=O)c2ccccc21 ZINC000002042127 304060709 /nfs/dbraw/zinc/06/07/09/304060709.db2.gz VZMPBOYMHBGQPT-AWEZNQCLSA-N -2 0 262.261 1.850 40 0 in-vitro CDABRL O=Cc1cccn1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000223742691 359451959 /nfs/dbraw/zinc/45/19/59/359451959.db2.gz HQEGLMONIGREDW-UHFFFAOYSA-N -2 0 259.217 1.686 40 0 CDABRL O=C([O-])Cc1cnc(C(Cl)(Cl)Cl)[n-]c1=O ZINC000225011690 359543876 /nfs/dbraw/zinc/54/38/76/359543876.db2.gz AIGDDZDKGZCFFF-UHFFFAOYSA-N -2 0 271.487 1.224 40 0 CDABRL CC[C@H](C)NC(=O)COc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000217725427 189711736 /nfs/dbraw/zinc/71/17/36/189711736.db2.gz JKDYNQKLOPKLDI-QMMMGPOBSA-N -2 0 295.291 1.377 40 0 CDABRL O=C([O-])c1c[n-]n2c1nc(-c1ccncc1)cc2=O ZINC000096516641 390534536 /nfs/dbraw/zinc/53/45/36/390534536.db2.gz KIPMEWZJCDYBST-UHFFFAOYSA-N -2 0 256.221 1.195 40 0 CDABRL Nc1ccc([C@@H]2CC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C2)cc1 ZINC000015079808 1165559301 /nfs/dbraw/zinc/55/93/01/1165559301.db2.gz DGLUWLWKRZXHOM-JLLWLGSASA-N -2 0 263.293 1.938 40 0 CDABRL C[C@@H]1[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])CN1C(=O)OC(C)(C)C ZINC000253483902 297677057 /nfs/dbraw/zinc/67/70/57/297677057.db2.gz BZPYWCOIPDEMJS-GJMOJQLCSA-N -2 0 273.285 1.027 40 0 CDABRL COc1ccc([C@@H](C(=O)[O-])n2nccc2C(=O)[O-])cc1 ZINC000096171667 358713268 /nfs/dbraw/zinc/71/32/68/358713268.db2.gz YURLUOCPRDGMNA-NSHDSACASA-N -2 0 276.248 1.264 40 0 CDABRL CSCC[C@@H](NC(=O)c1ccccc1C(=O)[O-])C(=O)[O-] ZINC000001726844 295601111 /nfs/dbraw/zinc/60/11/11/295601111.db2.gz HNAFCJCVJBGFFO-SNVBAGLBSA-N -2 0 297.332 1.321 40 0 CDABRL O=C([O-])c1ccc(CNc2ccc(O)c(C(=O)[O-])c2)o1 ZINC000008702263 170347697 /nfs/dbraw/zinc/34/76/97/170347697.db2.gz IOYBZOKNXCLWGO-UHFFFAOYSA-N -2 0 277.232 1.994 40 0 CDABRL CCn1cc(C(=O)[O-])c(=O)c2ccc(C(=O)[O-])cc21 ZINC000040174355 288696545 /nfs/dbraw/zinc/69/65/45/288696545.db2.gz UPYPLSUTVOIBER-UHFFFAOYSA-N -2 0 261.233 1.418 40 0 CDABRL O=C([O-])CCC(=O)CCc1ccccc1C(=O)[O-] ZINC000001708620 355948873 /nfs/dbraw/zinc/94/88/73/355948873.db2.gz LPTNSLNQKLXQRY-UHFFFAOYSA-N -2 0 250.250 1.751 40 0 CDABRL O=C([O-])c1cc2cccc(S(=O)(=O)[O-])c2cc1O ZINC000001672148 360437965 /nfs/dbraw/zinc/43/79/65/360437965.db2.gz WKOROMVLBVSPRM-UHFFFAOYSA-N -2 0 268.246 1.490 40 0 CDABRL O=C([O-])c1cc(C(=O)[O-])c(Br)c(C(=O)[O-])c1 ZINC000096308485 375078851 /nfs/dbraw/zinc/07/88/51/375078851.db2.gz FLDATZLQLJIBDG-UHFFFAOYSA-N -3 0 289.037 1.544 40 0 CDABRL COc1ccc(-c2cnc(C(=O)[O-])c(C(=O)[O-])n2)cc1 ZINC000035572200 295047500 /nfs/dbraw/zinc/04/75/00/295047500.db2.gz ZOMYNWLHXNVOJD-UHFFFAOYSA-N -2 0 274.232 1.549 40 0 CDABRL O=C([O-])c1ccc(CNc2cc(C(=O)[O-])ccc2O)o1 ZINC000008702262 170347616 /nfs/dbraw/zinc/34/76/16/170347616.db2.gz CXTGVSSUTYTCBM-UHFFFAOYSA-N -2 0 277.232 1.994 40 0 CDABRL Nc1ccc([C@@H]2CC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C2)cc1 ZINC000015079813 1165559883 /nfs/dbraw/zinc/55/98/83/1165559883.db2.gz DGLUWLWKRZXHOM-USWWRNFRSA-N -2 0 263.293 1.938 40 0 CDABRL CCOC(=O)c1cc(=O)n(-c2ccc(C(=O)[O-])cc2)[n-]1 ZINC000034750609 372340441 /nfs/dbraw/zinc/34/04/41/372340441.db2.gz VAQYPCQKNFNGOI-UHFFFAOYSA-N -2 0 276.248 1.453 40 0 CDABRL C[C@@]1(C(=O)[O-])N[C@@H](C(=O)[O-])Cc2c3ccccc3[nH]c21 ZINC000001637888 297883935 /nfs/dbraw/zinc/88/39/35/297883935.db2.gz ZKGAKYZRRFOFGK-QMTHXVAHSA-N -2 0 274.276 1.067 40 0 endogenous,in-man CDABRL C[C@@H]1[C@@H](C(=O)[O-])[C@H](C(=O)[O-])CN1C(=O)OC(C)(C)C ZINC000096361362 348741432 /nfs/dbraw/zinc/74/14/32/348741432.db2.gz BZPYWCOIPDEMJS-BWZBUEFSSA-N -2 0 273.285 1.027 40 0 CDABRL CCCc1noc(CS[C@@H](CC(=O)[O-])C(=O)[O-])n1 ZINC000069901677 379101798 /nfs/dbraw/zinc/10/17/98/379101798.db2.gz MQWHPSYPTPQPGQ-LURJTMIESA-N -2 0 274.298 1.183 40 0 CDABRL O=C([O-])/C=C\C(=O)Nc1cc(C(=O)[O-])ccc1Cl ZINC000032116884 171709528 /nfs/dbraw/zinc/70/95/28/171709528.db2.gz KVMFXHRQSIDONN-ARJAWSKDSA-N -2 0 269.640 1.618 40 0 CDABRL C[C@H]1CN(C(=S)[S-])[C@@H](C)CN1C(=S)[S-] ZINC000004430054 300210919 /nfs/dbraw/zinc/21/09/19/300210919.db2.gz HQGCWASAWCAAQW-WDSKDSINSA-N -2 0 266.482 1.810 40 0 CDABRL Cc1cccc([N-]S(=O)(=O)c2ccsc2C(=O)[O-])n1 ZINC000015424127 356415553 /nfs/dbraw/zinc/41/55/53/356415553.db2.gz QBAAIGASHMQWRS-UHFFFAOYSA-N -2 0 298.345 1.951 40 0 CDABRL Cc1nc([N-]S(=O)(=O)c2ccccc2)ncc1C(=O)[O-] ZINC000217401258 358999578 /nfs/dbraw/zinc/99/95/78/358999578.db2.gz PZPZDEUZQJPWQP-UHFFFAOYSA-N -2 0 293.304 1.284 40 0 CDABRL O=C([O-])c1cnc2cc(-c3cccc(F)c3)[n-]n2c1=O ZINC000226104290 359647156 /nfs/dbraw/zinc/64/71/56/359647156.db2.gz HHIDSQLEHRKGMZ-UHFFFAOYSA-N -2 0 273.223 1.527 40 0 CDABRL O=C([O-])c1ccccc1S([O-])=CC(=O)N1CCCCC1 ZINC000037922794 424633163 /nfs/dbraw/zinc/63/31/63/424633163.db2.gz KETVUTQLDPLPDJ-FQEVSTJZSA-N -2 0 295.360 1.505 40 0 CDABRL CNc1ccccc1C(=O)[C@]1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)[O-] ZINC000100731792 358834260 /nfs/dbraw/zinc/83/42/60/358834260.db2.gz KQIWNWZAYHUMAA-MSRIBSCDSA-N -2 0 277.276 1.333 40 0 CDABRL O=C([O-])c1ccc(Cl)c(N2C[C@@H](C(=O)[O-])CC2=O)c1 ZINC000045953308 304244431 /nfs/dbraw/zinc/24/44/31/304244431.db2.gz XQFNWUZITMUQBN-ZETCQYMHSA-N -2 0 283.667 1.476 40 0 CDABRL O=C([O-])c1cc(S(=O)(=O)[O-])c2ccccc2c1O ZINC000016525387 170700663 /nfs/dbraw/zinc/70/06/63/170700663.db2.gz UXEIBIFIAVGXFS-UHFFFAOYSA-N -2 0 268.246 1.490 40 0 CDABRL C[C@@](CCC(=O)[O-])(NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000004797604 342487574 /nfs/dbraw/zinc/48/75/74/342487574.db2.gz TUHIITZLWRBWLF-AWEZNQCLSA-N -2 0 295.291 1.621 40 0 CDABRL CC(=O)N[C@@H](Cc1cc(Cl)c([O-])c(Cl)c1)C(=O)[O-] ZINC000013349846 356345255 /nfs/dbraw/zinc/34/52/55/356345255.db2.gz JXTXIPSILLOFNY-VIFPVBQESA-N -2 0 292.118 1.831 40 0 in-vitro CDABRL O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccccn1 ZINC000015424130 356415766 /nfs/dbraw/zinc/41/57/66/356415766.db2.gz ITUOHMMENIOUEY-UHFFFAOYSA-N -2 0 284.318 1.642 40 0 CDABRL O=C([O-])CCc1nc(-c2ccccc2)ncc1C(=O)[O-] ZINC000001559159 304064786 /nfs/dbraw/zinc/06/47/86/304064786.db2.gz KQZRCFIOLBHRRD-UHFFFAOYSA-N -2 0 272.260 1.859 40 0 CDABRL O=C([O-])C[C@@H](SCC(=O)c1ccccc1)C(=O)[O-] ZINC000016476571 304074572 /nfs/dbraw/zinc/07/45/72/304074572.db2.gz HGUIYNOVFCNIPK-SNVBAGLBSA-N -2 0 268.290 1.530 40 0 CDABRL O=C([O-])c1cc(C(=O)[O-])n(CCC(F)(F)F)n1 ZINC000408717605 256787078 /nfs/dbraw/zinc/78/70/78/256787078.db2.gz JYCNXBFMMVVQKX-UHFFFAOYSA-N -2 0 252.148 1.232 40 0 CDABRL CC(C)C(=O)Nc1cc(C(=O)[O-])ccc1C(=O)[O-] ZINC000013391889 356345187 /nfs/dbraw/zinc/34/51/87/356345187.db2.gz HJZPFHWEMZZUGD-UHFFFAOYSA-N -2 0 251.238 1.678 40 0 CDABRL C[C@H](C(=O)[O-])[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000001873051 341986406 /nfs/dbraw/zinc/98/64/06/341986406.db2.gz BVLQSKYXABJJAC-WCBMZHEXSA-N -2 0 281.264 1.087 40 0 CDABRL O=C([O-])c1ccnc2c1cccc2S(=O)(=O)[O-] ZINC000001710267 304273637 /nfs/dbraw/zinc/27/36/37/304273637.db2.gz XUOWZXWIOQYFMZ-UHFFFAOYSA-N -2 0 253.235 1.180 40 0 CDABRL O=C([O-])c1ccc(-n2[n-]c(=O)c3cccnc3c2=O)cc1 ZINC000016430832 356438890 /nfs/dbraw/zinc/43/88/90/356438890.db2.gz LWTACLXFVZHILZ-UHFFFAOYSA-N -2 0 283.243 1.185 40 0 CDABRL O=C([O-])c1ccc(-c2ccc(/C=C3/NC(=O)[N-]C3=O)o2)cc1 ZINC000202289364 342486977 /nfs/dbraw/zinc/48/69/77/342486977.db2.gz VSKDTBIVBBHBSJ-YRNVUSSQSA-N -2 0 298.254 1.825 40 0 CDABRL CCSc1[n-]n2c(nc(C)c(Cl)c2=O)c1C(=O)[O-] ZINC000103584538 346367693 /nfs/dbraw/zinc/36/76/93/346367693.db2.gz PZTBCAWMVPXIBF-UHFFFAOYSA-N -2 0 287.728 1.795 40 0 CDABRL Cc1nc(CS[C@@H](CC(=O)[O-])C(=O)[O-])cs1 ZINC000069949220 379316529 /nfs/dbraw/zinc/31/65/29/379316529.db2.gz JDXPRHNPUAMGOT-ZETCQYMHSA-N -2 0 261.324 1.613 40 0 CDABRL O=C([O-])/C=C/c1cc2c(cc1CC(=O)[O-])NC(=O)CC2 ZINC000003844944 356011063 /nfs/dbraw/zinc/01/10/63/356011063.db2.gz FKCUGSYQIYAPJJ-DUXPYHPUSA-N -2 0 275.260 1.296 40 0 CDABRL C[C@H](C/C=C/C[C@H](C)[C@@H](O)CC(=O)[O-])[C@H](O)CC(=O)[O-] ZINC000514288294 360123835 /nfs/dbraw/zinc/12/38/35/360123835.db2.gz FIDISSFBBFUTOK-WNPXEPTKSA-N -2 0 288.340 1.266 40 0 biogenic,in-vitro CDABRL O=C([O-])CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000034173564 363056561 /nfs/dbraw/zinc/05/65/61/363056561.db2.gz SFOMJKAHGVQMPU-LLVKDONJSA-N -2 0 295.291 1.621 40 0 CDABRL Cc1ccc(S(=O)(=O)[N-]c2nccs2)cc1C(=O)[O-] ZINC000019993801 374835324 /nfs/dbraw/zinc/83/53/24/374835324.db2.gz RNSNQHVJOHKUBQ-UHFFFAOYSA-N -2 0 298.345 1.951 40 0 CDABRL C[C@@H]1CN(C(=S)[S-])[C@H](C)CN1C(=S)[S-] ZINC000004430052 390153552 /nfs/dbraw/zinc/15/35/52/390153552.db2.gz HQGCWASAWCAAQW-PHDIDXHHSA-N -2 0 266.482 1.810 40 0 CDABRL O=C([O-])c1ccc(=O)n([C@@H](Cc2ccccc2)C(=O)[O-])c1 ZINC000257219248 190013624 /nfs/dbraw/zinc/01/36/24/190013624.db2.gz DGDLSSLERMDSIN-LBPRGKRZSA-N -2 0 287.271 1.415 40 0 CDABRL O=C([O-])CCCCOC(=O)c1ccccc1C(=O)[O-] ZINC000077311439 177251197 /nfs/dbraw/zinc/25/11/97/177251197.db2.gz UPTFBZUGRJWQKY-UHFFFAOYSA-N -2 0 266.249 1.797 40 0 in-vitro CDABRL Cc1nnc(SCc2ccc(C(=O)[O-])cc2)[n-]c1=O ZINC000000415568 261184498 /nfs/dbraw/zinc/18/44/98/261184498.db2.gz OCOWVVNFLOXEOR-UHFFFAOYSA-N -2 0 277.305 1.876 40 0 CDABRL O=C([O-])C[C@H](Cc1ccc2c(c1)OCO2)C(=O)[O-] ZINC000001725946 355949485 /nfs/dbraw/zinc/94/94/85/355949485.db2.gz VXIGMHUBZXMCIU-QMMMGPOBSA-N -2 0 252.222 1.133 40 0 in-vitro CDABRL Cc1cc([N-]S(=O)(=O)c2ncc[nH]2)ccc1C(=O)[O-] ZINC000388305485 397764954 /nfs/dbraw/zinc/76/49/54/397764954.db2.gz 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170150055 /nfs/dbraw/zinc/15/00/55/170150055.db2.gz WIISKXZMFXNYTA-FGROQZRYSA-N -2 0 264.233 1.604 40 0 in-vitro CDABRL CC1(C)C[C@@]2(C)CC(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)[O-] ZINC000005052601 281332943 /nfs/dbraw/zinc/33/29/43/281332943.db2.gz RKERPTXROQWMMI-XHGVETGHSA-N -2 0 254.282 1.413 40 0 CDABRL COc1cccc([C@@H](C)[C@@H](CC(=O)[O-])C(=O)[O-])c1 ZINC000001708485 355948639 /nfs/dbraw/zinc/94/86/39/355948639.db2.gz VPSVGUIEGYZAAM-LDYMZIIASA-N -2 0 252.266 1.974 40 0 CDABRL O=C([O-])CC[C@]1(C(=O)[O-])CCC(=O)c2ccccc21 ZINC000003953872 304063707 /nfs/dbraw/zinc/06/37/07/304063707.db2.gz VZMPBOYMHBGQPT-CQSZACIVSA-N -2 0 262.261 1.850 40 0 in-vitro CDABRL COc1cc(C(=O)[O-])c(Cl)cc1OCC(=O)[O-] ZINC000218294971 365369567 /nfs/dbraw/zinc/36/95/67/365369567.db2.gz ZPWLLXNZZMXQLE-UHFFFAOYSA-N -2 0 260.629 1.510 40 0 CDABRL CC1=C[C@@H](CNC(=O)C(=O)[O-])[C@H](C(C)C)C[C@H]1CC(=O)[O-] ZINC000030882293 391475862 /nfs/dbraw/zinc/47/58/62/391475862.db2.gz FYZFBGFUVHEERD-SRVKXCTJSA-N -2 0 297.351 1.517 40 0 biogenic,in-vitro CDABRL CSCC[C@H](NC(=O)c1ccccc1C(=O)[O-])C(=O)[O-] ZINC000005640994 356058068 /nfs/dbraw/zinc/05/80/68/356058068.db2.gz HNAFCJCVJBGFFO-JTQLQIEISA-N -2 0 297.332 1.321 40 0 CDABRL COc1cccc(CS[C@@H](CC(=O)[O-])C(=O)[O-])c1 ZINC000016228022 356434972 /nfs/dbraw/zinc/43/49/72/356434972.db2.gz LZSLHGWWBNNQMC-JTQLQIEISA-N -2 0 270.306 1.856 40 0 CDABRL COc1c([O-])c(C=O)c(Br)c(C=O)c1[O-] ZINC000001593940 390139790 /nfs/dbraw/zinc/13/97/90/390139790.db2.gz DQJMGQMKKWVSME-UHFFFAOYSA-N -2 0 275.054 1.494 40 0 CDABRL O=C([O-])c1ccc(N2C[C@H](C(=O)[O-])CC2=O)c(Cl)c1 ZINC000045953354 175388875 /nfs/dbraw/zinc/38/88/75/175388875.db2.gz NPGMFHGSMUBLDL-SSDOTTSWSA-N -2 0 283.667 1.476 40 0 CDABRL Cc1ccc(C(=O)[O-])cc1N1C[C@@H](C(=O)[O-])CC1=O ZINC000045953213 301532668 /nfs/dbraw/zinc/53/26/68/301532668.db2.gz SWFQFPGVCRGWMG-VIFPVBQESA-N -2 0 263.249 1.131 40 0 CDABRL O=C([O-])COc1ccc(Br)cc1C(=O)[O-] ZINC000007604112 342345025 /nfs/dbraw/zinc/34/50/25/342345025.db2.gz 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ZINC000014608607 356084447 /nfs/dbraw/zinc/08/44/47/356084447.db2.gz NYPPIOKWPSZZHK-UHFFFAOYSA-N -2 0 293.304 1.284 40 0 CDABRL CCCc1noc(CS[C@H](CC(=O)[O-])C(=O)[O-])n1 ZINC000069901681 175861373 /nfs/dbraw/zinc/86/13/73/175861373.db2.gz MQWHPSYPTPQPGQ-ZCFIWIBFSA-N -2 0 274.298 1.183 40 0 CDABRL O=C([O-])c1ccc(N2C[C@@H](C(=O)[O-])CC2=O)cc1Cl ZINC000045953326 304246984 /nfs/dbraw/zinc/24/69/84/304246984.db2.gz PPZXMLSREXARFO-LURJTMIESA-N -2 0 283.667 1.476 40 0 CDABRL C[C@H](C/C=C/C[C@H](C)[C@@H](O)CC(=O)[O-])[C@@H](O)CC(=O)[O-] ZINC000514288293 360123655 /nfs/dbraw/zinc/12/36/55/360123655.db2.gz FIDISSFBBFUTOK-VOEXEUAPSA-N -2 0 288.340 1.266 40 0 biogenic,in-vitro CDABRL CC(C)(C)OC(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C(=O)[O-] ZINC000213057738 347604770 /nfs/dbraw/zinc/60/47/70/347604770.db2.gz SHNCDWSULOATNV-JGVFFNPUSA-N -2 0 273.285 1.171 40 0 CDABRL COc1cc(C[C@@H](CC(=O)[O-])C(=O)[O-])cc(OC)c1OC ZINC000002046072 355959484 /nfs/dbraw/zinc/95/94/84/355959484.db2.gz 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/nfs/dbraw/zinc/70/55/57/1165705557.db2.gz MWBPXSVUZLBEIY-UHFFFAOYSA-N -3 0 286.972 1.863 40 0 CDABRL C[C@@H](C(=O)[O-])[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000001873053 341986355 /nfs/dbraw/zinc/98/63/55/341986355.db2.gz BVLQSKYXABJJAC-PSASIEDQSA-N -2 0 281.264 1.087 40 0 CDABRL CCOc1cc(C(=O)[O-])cc(Cl)c1OCC(=O)[O-] ZINC000007604119 342345005 /nfs/dbraw/zinc/34/50/05/342345005.db2.gz SUYJIQHYIQANKO-UHFFFAOYSA-N -2 0 274.656 1.900 40 0 CDABRL O=C([O-])c1[n-]oc(=O)c1C(=O)c1ccc(Cl)cc1 ZINC000224967460 359540295 /nfs/dbraw/zinc/54/02/95/359540295.db2.gz MVQIGONDBIZBSM-UHFFFAOYSA-N -2 0 267.624 1.963 40 0 CDABRL O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])c2ccccc21 ZINC000034196144 304768523 /nfs/dbraw/zinc/76/85/23/304768523.db2.gz ASQZVMZPZFWONG-UHFFFAOYSA-N -2 0 288.302 1.333 40 0 CDABRL O=C(C[C@@H]1SC(=O)[N-]C1=O)Nc1ccccc1[S-] ZINC000015057243 356405047 /nfs/dbraw/zinc/40/50/47/356405047.db2.gz ASNSGEGXOTZLLD-QMMMGPOBSA-N -2 0 282.346 1.656 40 0 CDABRL CSc1cccc(-n2[n-]c(C(=O)[O-])cc2=O)c1 ZINC000217701114 359020718 /nfs/dbraw/zinc/02/07/18/359020718.db2.gz FFHARQMBLSELLY-UHFFFAOYSA-N -2 0 250.279 1.998 40 0 CDABRL O=C([O-])c1cc(O)c(I)c(O)c1 ZINC000005046520 304226133 /nfs/dbraw/zinc/22/61/33/304226133.db2.gz NFMORHUZHRTYFU-UHFFFAOYSA-N -2 0 280.017 1.401 40 0 CDABRL Cc1c(C(=O)[O-])cccc1N1C[C@H](C(=O)[O-])CC1=O ZINC000045953180 397707476 /nfs/dbraw/zinc/70/74/76/397707476.db2.gz IKRNBUBUFJPBSI-MRVPVSSYSA-N -2 0 263.249 1.131 40 0 CDABRL O=C([O-])C1CC(NS(=O)(=O)c2cccc(F)c2F)C1 ZINC000871637573 679853455 /nfs/dbraw/zinc/85/34/55/679853455.db2.gz GRPSJQULZHOQRJ-UHFFFAOYSA-N -2 0 291.275 1.106 40 0 CDABRL Cc1ccc2c(c1)c(=O)c(C(=O)[O-])cn2CC(=O)[O-] ZINC000026507452 367743156 /nfs/dbraw/zinc/74/31/56/367743156.db2.gz UUPFTNZCPNPVJT-UHFFFAOYSA-N -2 0 261.233 1.093 40 0 CDABRL O=Cc1cc(Br)c([O-])c(CC(=O)[O-])c1 ZINC000225721853 333182177 /nfs/dbraw/zinc/18/21/77/333182177.db2.gz KRQCUHQMKUWDDW-UHFFFAOYSA-N -2 0 259.055 1.594 40 0 CDABRL Nc1ccc([C@@H]2CC[C@H](C(=O)[O-])[C@H](C(=O)[O-])C2)cc1 ZINC000036550935 1165753289 /nfs/dbraw/zinc/75/32/89/1165753289.db2.gz DGLUWLWKRZXHOM-ADEWGFFLSA-N -2 0 263.293 1.938 40 0 CDABRL O=C([O-])CC1(CC(=O)[O-])Nc2ccccc2SC1=O ZINC000001687058 304043514 /nfs/dbraw/zinc/04/35/14/304043514.db2.gz COFQTUDFOWNJKX-UHFFFAOYSA-N -2 0 281.289 1.419 40 0 in-vitro CDABRL CCCc1ccc(C(=O)N=c2ncn(CC(=O)[O-])[n-]2)s1 ZINC000630998392 374056230 /nfs/dbraw/zinc/05/62/30/374056230.db2.gz RHAUJHUBMRBDOP-UHFFFAOYSA-N -2 0 294.336 1.051 40 0 CDABRL COc1cccc([C@H](C)[C@@H](CC(=O)[O-])C(=O)[O-])c1 ZINC000001708484 355948563 /nfs/dbraw/zinc/94/85/63/355948563.db2.gz VPSVGUIEGYZAAM-GZMMTYOYSA-N -2 0 252.266 1.974 40 0 CDABRL O=C([O-])c1cc2nc(-c3ccccc3)cc(C(=O)[O-])n2n1 ZINC000013645784 304229844 /nfs/dbraw/zinc/22/98/44/304229844.db2.gz UFQSPIZFWNELQI-UHFFFAOYSA-N -2 0 283.243 1.793 40 0 CDABRL COc1ccc2c(c1)[C@@]1(C(=O)[O-])CC=CC[C@@]1(C(=O)[O-])C2 ZINC000001706467 295272703 /nfs/dbraw/zinc/27/27/03/295272703.db2.gz BMZJYVOYTHCWAX-JKSUJKDBSA-N -2 0 288.299 1.995 40 0 CDABRL C[C@H](CC(=O)[O-])[C@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000212044271 1175789395 /nfs/dbraw/zinc/78/93/95/1175789395.db2.gz FATXSXNMPLAJCZ-SVRRBLITSA-N -2 0 261.274 1.075 40 0 CDABRL C[C@]1(C(=O)[O-])CCC[C@H]1[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000005103789 356050426 /nfs/dbraw/zinc/05/04/26/356050426.db2.gz HEWUGIOURNMNAU-LWINAJNOSA-N -3 0 258.270 1.443 40 0 CDABRL CC(C)(c1ccc(C(=O)[O-])cc1)[C@H](CC(=O)[O-])C(=O)[O-] ZINC000001715577 278653418 /nfs/dbraw/zinc/65/34/18/278653418.db2.gz DQTQJFMKDNMPNZ-SNVBAGLBSA-N -3 0 280.276 1.838 40 0 CDABRL CC(C)(C)OC(=O)N1CC[C@@H](C(C(=O)[O-])C(=O)[O-])C1 ZINC000113626754 333226227 /nfs/dbraw/zinc/22/62/27/333226227.db2.gz YVURRNSWNKXGGT-SSDOTTSWSA-N -2 0 273.285 1.029 40 0 CDABRL CO[N-]C(=O)Cc1csc([N-]c2nc(C)cc(C)n2)n1 ZINC000049029526 373981135 /nfs/dbraw/zinc/98/11/35/373981135.db2.gz PALKDADBRHVVIO-UHFFFAOYSA-N -2 0 293.352 1.514 40 0 CDABRL C[C@@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])CN1C(=O)OC(C)(C)C ZINC000253483901 362433178 /nfs/dbraw/zinc/43/31/78/362433178.db2.gz BZPYWCOIPDEMJS-CSMHCCOUSA-N -2 0 273.285 1.027 40 0 CDABRL O=C([O-])CCn1cc(C(=O)[O-])c(-c2cccs2)n1 ZINC000027642644 171525913 /nfs/dbraw/zinc/52/59/13/171525913.db2.gz ALEDSZJHZZXMET-UHFFFAOYSA-N -2 0 266.278 1.785 40 0 CDABRL O=C([O-])c1cc(N2C[C@@H](C(=O)[O-])CC2=O)ccc1Cl ZINC000045953278 304225730 /nfs/dbraw/zinc/22/57/30/304225730.db2.gz QVZMYKVHUQQLSP-LURJTMIESA-N -2 0 283.667 1.476 40 0 CDABRL CSc1[n-]n2c(nc(C(F)(F)F)cc2=O)c1C(=O)[O-] ZINC000103584521 346368009 /nfs/dbraw/zinc/36/80/09/346368009.db2.gz OYJQFVVANPQRPA-UHFFFAOYSA-N -2 0 293.226 1.462 40 0 CDABRL O=C([O-])c1ccc2c(c1)N(CC1CC1)S(=O)(=O)C=C2[O-] ZINC000096517033 304252890 /nfs/dbraw/zinc/25/28/90/304252890.db2.gz ZKKZFYJNXMFPKB-UHFFFAOYSA-N -2 0 295.316 1.127 40 0 CDABRL CC(=O)[C@](C)(O)[C@H](OP(=O)([O-])[O-])c1ccccc1 ZINC000001621184 278239405 /nfs/dbraw/zinc/23/94/05/278239405.db2.gz RLWGDFPKATZCHV-MNOVXSKESA-N -2 0 274.209 1.177 40 0 CDABRL CC(C)(c1ccc(C(=O)[O-])cc1)[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000005452564 278653306 /nfs/dbraw/zinc/65/33/06/278653306.db2.gz DQTQJFMKDNMPNZ-JTQLQIEISA-N -3 0 280.276 1.838 40 0 CDABRL O=C([O-])[C@@H](Cc1cccs1)[N-]C(=O)C(F)(F)F ZINC000001568168 355940183 /nfs/dbraw/zinc/94/01/83/355940183.db2.gz FYMPAKRCUUFCCE-ZCFIWIBFSA-N -2 0 267.228 1.422 40 0 CDABRL O=C([O-])CCc1c([O-])nc(-c2ccc(F)cc2)[nH]c1=O ZINC000225007456 359543707 /nfs/dbraw/zinc/54/37/07/359543707.db2.gz UBYSPFQNRFGPBG-UHFFFAOYSA-N -2 0 278.239 1.299 40 0 CDABRL CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)[O-])[C@H]1C(=O)[O-] ZINC000166136577 348726193 /nfs/dbraw/zinc/72/61/93/348726193.db2.gz SHNCDWSULOATNV-SFYZADRCSA-N -2 0 273.285 1.171 40 0 CDABRL COc1cccc([C@H](C)[C@H](CC(=O)[O-])C(=O)[O-])c1 ZINC000001708486 355948679 /nfs/dbraw/zinc/94/86/79/355948679.db2.gz VPSVGUIEGYZAAM-KWQFWETISA-N -2 0 252.266 1.974 40 0 CDABRL Nc1ccc(C(=O)c2cc(C(=O)[O-])ccc2C(=O)[O-])cc1 ZINC000000225936 355897669 /nfs/dbraw/zinc/89/76/69/355897669.db2.gz VUMNSTUNHOSSIG-UHFFFAOYSA-N -2 0 285.255 1.896 40 0 CDABRL C[C@H](CC(=O)[O-])C(=O)Nc1ccccc1C(=O)[O-] ZINC000005729972 170134554 /nfs/dbraw/zinc/13/45/54/170134554.db2.gz QDMJNVICRPMAPM-SSDOTTSWSA-N -2 0 251.238 1.434 40 0 CDABRL C[C@@]1(C(=O)[O-])CCC[C@@H]1[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000005103788 297878998 /nfs/dbraw/zinc/87/89/98/297878998.db2.gz HEWUGIOURNMNAU-DNSOKLHBSA-N -3 0 258.270 1.443 40 0 CDABRL COC[C@H](C)/C(C(=O)[O-])=C(\C(=O)[O-])[C@H](C)COC ZINC000098043920 342213389 /nfs/dbraw/zinc/21/33/89/342213389.db2.gz FJXFQDNIAWNBJP-NXMMBMGWSA-N -2 0 260.286 1.017 40 0 CDABRL C[C@@]1(C(=O)[O-])CCC[C@H]1[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000005103791 170066482 /nfs/dbraw/zinc/06/64/82/170066482.db2.gz HEWUGIOURNMNAU-RGNHYFCHSA-N -3 0 258.270 1.443 40 0 CDABRL C[C@@H]1[C@H](C(=O)[O-])[C@H](C(=O)[O-])CN1C(=O)OC(C)(C)C ZINC000096361360 348741519 /nfs/dbraw/zinc/74/15/19/348741519.db2.gz BZPYWCOIPDEMJS-PRJMDXOYSA-N -2 0 273.285 1.027 40 0 CDABRL CC(=O)c1cc(C)c(O)c(CC2=C([O-])[C@H](C)OC2=O)c1O ZINC000100059644 374157539 /nfs/dbraw/zinc/15/75/39/374157539.db2.gz YLIUZRWENFNXMA-QMMMGPOBSA-N -2 0 292.287 1.909 40 0 biogenic,in-vitro CDABRL O=C([O-])c1ccc2c3c(ccc(C(=O)[O-])c13)C(=O)CN2 ZINC000035686185 304254317 /nfs/dbraw/zinc/25/43/17/304254317.db2.gz OGFTZTWDTCHDIV-UHFFFAOYSA-N -2 0 271.228 1.844 40 0 CDABRL CCCCOCCS[C@H](CC(=O)[O-])C(=O)[O-] ZINC000005420403 170097106 /nfs/dbraw/zinc/09/71/06/170097106.db2.gz CHMUKLLXPRYWCN-MRVPVSSYSA-N -2 0 250.316 1.464 40 0 CDABRL C[C@@H](C(=O)c1ccc(Cl)cc1)C(C(=O)[O-])C(=O)[O-] ZINC000071606228 176230321 /nfs/dbraw/zinc/23/03/21/176230321.db2.gz UZHATYREWUKLGB-ZCFIWIBFSA-N -2 0 270.668 1.944 40 0 CDABRL O=C([O-])c1ccc(CNc2ccc(C(=O)[O-])c(O)c2)o1 ZINC000008702264 170347556 /nfs/dbraw/zinc/34/75/56/170347556.db2.gz LBUWQXJVDQNDHT-UHFFFAOYSA-N -2 0 277.232 1.994 40 0 CDABRL CSc1[n-]n2c(nc(C)c(Cl)c2=O)c1C(=O)[O-] ZINC000062710880 342485978 /nfs/dbraw/zinc/48/59/78/342485978.db2.gz NFSXVBFKSSEAMF-UHFFFAOYSA-N -2 0 273.701 1.405 40 0 CDABRL O=C([O-])c1ccc2c(c1)[n-]c(=S)n(C1CC1)c2=O ZINC000015424403 304253948 /nfs/dbraw/zinc/25/39/48/304253948.db2.gz CYVSXRWEODHMMP-UHFFFAOYSA-N -2 0 262.290 1.718 40 0 CDABRL C[C@](C#N)(CCC(=O)[O-])N=N[C@@](C)(C#N)CCC(=O)[O-] ZINC000084847405 342223844 /nfs/dbraw/zinc/22/38/44/342223844.db2.gz VFXXTYGQYWRHJP-VXGBXAGGSA-N -2 0 280.284 1.733 40 0 CDABRL Nc1ccc(N2CCC[C@@H](C(=O)[O-])C2)c(C(=O)[O-])c1 ZINC000408712831 356099624 /nfs/dbraw/zinc/09/96/24/356099624.db2.gz VNIVXYUWLZXJHE-MRVPVSSYSA-N -2 0 264.281 1.268 40 0 CDABRL COC(=O)C1=C([O-])c2ccccc2C([O-])=C(C(=O)OC)C1 ZINC000016942451 356449084 /nfs/dbraw/zinc/44/90/84/356449084.db2.gz JRUVWPQNEXOZTJ-PHIMTYICSA-N -2 0 290.271 1.034 40 0 CDABRL CC(=O)Nc1cc(N)c(/C=C/C(=O)[O-])cc1/C=C/C(=O)[O-] ZINC000003845036 169915536 /nfs/dbraw/zinc/91/55/36/169915536.db2.gz DDGOVLVFMHXHFH-ZUVMSYQZSA-N -2 0 290.275 1.423 40 0 CDABRL CCCCOCCS[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000005420399 170097076 /nfs/dbraw/zinc/09/70/76/170097076.db2.gz CHMUKLLXPRYWCN-QMMMGPOBSA-N -2 0 250.316 1.464 40 0 CDABRL O=C([O-])[C@H](Cc1cccs1)[N-]C(=O)C(F)(F)F ZINC000006513129 170208435 /nfs/dbraw/zinc/20/84/35/170208435.db2.gz FYMPAKRCUUFCCE-LURJTMIESA-N -2 0 267.228 1.422 40 0 CDABRL O=C([O-])CSCc1nc(=O)c2sccc2[n-]1 ZINC000006909682 170254558 /nfs/dbraw/zinc/25/45/58/170254558.db2.gz VXMMSTOBVLDQSG-UHFFFAOYSA-N -2 0 256.308 1.302 40 0 CDABRL O=C([O-])c1ccc2c(=O)n(CCCO)c(=S)[n-]c2c1 ZINC000015424400 230371547 /nfs/dbraw/zinc/37/15/47/230371547.db2.gz PLSBETCRJSLEKM-UHFFFAOYSA-N -2 0 280.305 1.140 40 0 CDABRL Cc1[n-]n2c(nnc(C(=O)[O-])c2=O)c1-c1ccccc1 ZINC000040163984 356985206 /nfs/dbraw/zinc/98/52/06/356985206.db2.gz ZTCXRPYNUWSIGJ-UHFFFAOYSA-N -2 0 270.248 1.504 40 0 CDABRL O=C([O-])Cn1cc(C=C2NC(=O)[N-]C2=O)c2ccccc21 ZINC000027551262 373751823 /nfs/dbraw/zinc/75/18/23/373751823.db2.gz CEDIZXASDCNOKR-BJMVGYQFSA-N -2 0 285.259 1.747 40 0 CDABRL O=C([O-])COc1ccc(C(=O)[O-])cc1Br ZINC000007604115 342344983 /nfs/dbraw/zinc/34/49/83/342344983.db2.gz WVVRYRZIPWOBEH-UHFFFAOYSA-N -2 0 275.054 1.611 40 0 CDABRL C[C@]1(C(=O)[O-])CCC[C@@H]1[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000001729316 355949502 /nfs/dbraw/zinc/94/95/02/355949502.db2.gz HEWUGIOURNMNAU-RWYTXXIDSA-N -3 0 258.270 1.443 40 0 CDABRL O=C(C[C@H]1SC(=O)[N-]C1=O)Nc1ccccc1[S-] ZINC000015057246 356405280 /nfs/dbraw/zinc/40/52/80/356405280.db2.gz ASNSGEGXOTZLLD-MRVPVSSYSA-N -2 0 282.346 1.656 40 0 CDABRL C[C@@H](C(=O)[O-])[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000001873050 349052599 /nfs/dbraw/zinc/05/25/99/349052599.db2.gz BVLQSKYXABJJAC-SCZZXKLOSA-N -2 0 281.264 1.087 40 0 CDABRL CC(C)c1cccc(OCC(=O)[O-])c1OCC(=O)[O-] ZINC000001666075 355945262 /nfs/dbraw/zinc/94/52/62/355945262.db2.gz BOFBFICZQAUAIS-UHFFFAOYSA-N -2 0 268.265 1.737 40 0 CDABRL O=C([O-])[C@@H]1[C@@H]2CC(=O)[C@@H](c3ccccc32)[C@@H]1C(=O)[O-] ZINC000042854278 304156241 /nfs/dbraw/zinc/15/62/41/304156241.db2.gz AXEBGCZYVSAZRU-HKWIRBFKSA-N -2 0 260.245 1.242 40 0 CDABRL O=C([O-])c1cc(=O)c2c([O-])c3c(oc-2c1)CC[C@H]3O ZINC000031157087 391921698 /nfs/dbraw/zinc/92/16/98/391921698.db2.gz YKNJYVWVLHXEQF-ZCFIWIBFSA-N -2 0 262.217 1.176 40 0 biogenic,in-vitro CDABRL O=C([O-])CSCCCOc1cccc(C(=O)[O-])c1 ZINC000008731447 170351044 /nfs/dbraw/zinc/35/10/44/170351044.db2.gz FRDYIUUFXFYVTF-UHFFFAOYSA-N -2 0 270.306 1.972 40 0 CDABRL CCC[C@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000021802744 356587198 /nfs/dbraw/zinc/58/71/98/356587198.db2.gz SICOUTICGILSRF-QMMMGPOBSA-N -2 0 289.328 1.991 40 0 CDABRL O=C([N-]CCCCC[N-]C(=O)C(F)(F)F)C(F)(F)F ZINC000003159279 359058566 /nfs/dbraw/zinc/05/85/66/359058566.db2.gz LQCOHXSDZMOFQF-UHFFFAOYSA-N -2 0 294.195 1.514 40 0 CDABRL CC(C)n1cc(C(=O)[O-])c(=O)c2ccc(C(=O)[O-])cc21 ZINC000040174357 174200243 /nfs/dbraw/zinc/20/02/43/174200243.db2.gz TXPJOMJYUAMFCM-UHFFFAOYSA-N -2 0 275.260 1.979 40 0 CDABRL O=C([O-])c1ccc(O)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000170549358 361870109 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