smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)OC(=O)N[C@@H](CCC(=O)[O-])CC(=O)[O-] ZINC000002583200 355976290 /nfs/dbraw/zinc/97/62/90/355976290.db2.gz BWZYMMYMEYGJOL-ZETCQYMHSA-N -2 0 261.274 1.219 50 0 CDAARL C[C@@H](CN(C)C(=O)C1(C(=O)[O-])CCCCCC1)C(=O)[O-] ZINC000663054866 413868313 /nfs/dbraw/zinc/86/83/13/413868313.db2.gz ROJFZSIWTHGPGZ-JTQLQIEISA-N -2 0 285.340 1.591 50 0 CDAARL O=C([O-])CCc1c(C(=O)[O-])[nH]c2cccc(C(=O)[O-])c21 ZINC000071771489 176262215 /nfs/dbraw/zinc/26/22/15/176262215.db2.gz CZMYVWXCRIPKOB-UHFFFAOYSA-N -3 0 277.232 1.582 50 0 CDAARL Cc1ccc(N(CC(=O)[O-])[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000000969690 362476503 /nfs/dbraw/zinc/47/65/03/362476503.db2.gz GXHNVKMHIPKMAK-LLVKDONJSA-N -2 0 280.305 1.195 50 0 CDAARL O=C([O-])c1ccc(C(=O)[O-])c2c(C(=O)[O-])cccc12 ZINC000000288837 304239829 /nfs/dbraw/zinc/23/98/29/304239829.db2.gz DDHQTWZKAJOZQL-UHFFFAOYSA-N -3 0 260.201 1.934 50 0 CDAARL O=C([O-])c1cnn2c1nc(-c1ccccc1)cc2C(=O)[O-] ZINC000020615963 171267951 /nfs/dbraw/zinc/26/79/51/171267951.db2.gz POWYQMULRSGEJJ-UHFFFAOYSA-N -2 0 283.243 1.793 50 0 CDAARL Cc1cc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)n(C)n1 ZINC000022221597 171378133 /nfs/dbraw/zinc/37/81/33/171378133.db2.gz QLAWTZRFADZKTM-UHFFFAOYSA-N -2 0 295.320 1.228 50 0 CDAARL CC(C)(C)OC(=O)N(CCC(=O)[O-])CCC(=O)[O-] ZINC000034624438 278377428 /nfs/dbraw/zinc/37/74/28/278377428.db2.gz NIFJJASPEGEHDS-UHFFFAOYSA-N -2 0 261.274 1.173 50 0 CDAARL Cc1ccc(C(=O)[O-])cc1NC(=O)CCC(=O)[O-] ZINC000000176893 169565350 /nfs/dbraw/zinc/56/53/50/169565350.db2.gz QLUUIIDXMPFVCG-UHFFFAOYSA-N -2 0 251.238 1.497 50 0 biogenic CDAARL O=C([O-])c1ccc(I)cc1C(=O)[O-] ZINC000001675303 304245648 /nfs/dbraw/zinc/24/56/48/304245648.db2.gz NVBFLFQAJXJZIE-UHFFFAOYSA-N -2 0 292.028 1.688 50 0 CDAARL Cc1nc(-c2ccccc2[O-])nc(N(C)CC(=O)[O-])n1 ZINC000008991087 170360655 /nfs/dbraw/zinc/36/06/55/170360655.db2.gz DCOSUBLNCBYMED-UHFFFAOYSA-N -2 0 274.280 1.073 50 0 CDAARL O=C([O-])c1ccc(N[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000002455807 355970110 /nfs/dbraw/zinc/97/01/10/355970110.db2.gz PKJVHKWXTFPAGI-MRVPVSSYSA-N -2 0 252.251 1.106 50 0 CDAARL O=C([O-])CC[C@]1(c2ccc(Cl)cc2)NC(=O)NC1=O ZINC000059519667 357430777 /nfs/dbraw/zinc/43/07/77/357430777.db2.gz ZTPASOPMPMWFCT-GFCCVEGCSA-N -2 0 282.683 1.240 50 0 CDAARL O=C([O-])CSC1=NC(=O)C(c2ccccc2)C([O-])=N1 ZINC000000392453 341979028 /nfs/dbraw/zinc/97/90/28/341979028.db2.gz OHYLVNLMMIICKU-UHFFFAOYSA-N -2 0 278.289 1.319 50 0 CDAARL O=C([O-])C[C@H](Cn1nn[n-]c1=S)c1ccccc1 ZINC000000039088 355881394 /nfs/dbraw/zinc/88/13/94/355881394.db2.gz XYIQNAQIJIAQFL-SECBINFHSA-N -2 0 264.310 1.220 50 0 CDAARL O=C([O-])C[C@@H]1[C@H]2C[C@@H]3C4C2C2C4[C@H](C[C@H]21)[C@H]3CC(=O)[O-] ZINC000257357091 363685606 /nfs/dbraw/zinc/68/56/06/363685606.db2.gz LYTPPZLDGPSXGB-LXHNYXQZSA-N -2 0 276.332 1.946 50 0 CDAARL O=C([O-])c1ccccc1N[C@H]1SC(=O)[N-]C1=O ZINC000003866485 304270964 /nfs/dbraw/zinc/27/09/64/304270964.db2.gz VQTCTUOHTJTVCO-QMMMGPOBSA-N -2 0 252.251 1.106 50 0 CDAARL CCN(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccccc1 ZINC000013730310 170583490 /nfs/dbraw/zinc/58/34/90/170583490.db2.gz DNKLCDXYFWASEO-NSHDSACASA-N -2 0 294.307 1.541 50 0 CDAARL COc1ccc(/C(=C\C(=O)[O-])C[P@@](=O)([O-])O)c(O)c1 ZINC000020761505 171272165 /nfs/dbraw/zinc/27/21/65/171272165.db2.gz GTYRQTXZZSLKKU-DAXSKMNVSA-N -2 0 288.192 1.047 50 0 biogenic CDAARL CC[C@@]1(C(=O)[O-])CCCN(c2cnc(C(=O)[O-])cn2)C1 ZINC000534578978 328310930 /nfs/dbraw/zinc/31/09/30/328310930.db2.gz OTMVMDZQFKCFJB-CYBMUJFWSA-N -2 0 279.296 1.256 50 0 CDAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(c1ncccc1Cl)C2 ZINC001704325104 1177687963 /nfs/dbraw/zinc/68/79/63/1177687963.db2.gz IPCVTNGRMUXAEU-TXEJJXNPSA-N -2 0 282.683 1.101 50 0 CDAARL O=C([O-])C[C@H]([N-]C(=O)C(F)(F)F)c1ccccc1 ZINC000002462051 355970481 /nfs/dbraw/zinc/97/04/81/355970481.db2.gz SFOGCHRKQFVQON-QMMMGPOBSA-N -2 0 261.199 1.881 50 0 CDAARL O=C([O-])C[C@@H](SCC(=O)Nc1ccccc1)C(=O)[O-] ZINC000003407713 304074134 /nfs/dbraw/zinc/07/41/34/304074134.db2.gz KFWWYZRSCMOOJW-SECBINFHSA-N -2 0 283.305 1.286 50 0 CDAARL O=C([O-])c1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-] ZINC000000191379 304270758 /nfs/dbraw/zinc/27/07/58/304270758.db2.gz FJNRILQBTDQAJE-UWVGGRQHSA-N -2 0 289.287 1.990 50 0 CDAARL COc1ccc(CSCC(=O)[O-])cc1C(=O)[O-] ZINC000001218040 169691843 /nfs/dbraw/zinc/69/18/43/169691843.db2.gz WUUADOMUQIUYLV-UHFFFAOYSA-N -2 0 256.279 1.711 50 0 CDAARL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000006316396 170190668 /nfs/dbraw/zinc/19/06/68/170190668.db2.gz HWVRVUVPBNNRKA-UHFFFAOYSA-N -2 0 278.289 1.581 50 0 CDAARL O=C([O-])c1sccc1S(=O)(=O)[N-]c1cccnc1 ZINC000090225602 358467841 /nfs/dbraw/zinc/46/78/41/358467841.db2.gz NIJJRHOHZTTZPY-UHFFFAOYSA-N -2 0 284.318 1.642 50 0 CDAARL Cc1c2ccc(OCC(=O)[O-])cc2oc(=O)c1CC(=O)[O-] ZINC000004042935 359919379 /nfs/dbraw/zinc/91/93/79/359919379.db2.gz UWHMXDYANAZWJA-UHFFFAOYSA-N -2 0 292.243 1.192 50 0 biogenic CDAARL CC(C)(C)OC(=O)N1C[C@@H](C(=O)[O-])C[C@H](C(=O)[O-])C1 ZINC000090635737 373714388 /nfs/dbraw/zinc/71/43/88/373714388.db2.gz VACTVXMKHNDVTL-YUMQZZPRSA-N -2 0 273.285 1.029 50 0 CDAARL O=C([O-])c1[n-]n(-c2ccccc2)c(=O)c1Br ZINC000098209874 304215971 /nfs/dbraw/zinc/21/59/71/304215971.db2.gz YCDVXNIANVNCMU-UHFFFAOYSA-N -2 0 283.081 1.626 50 0 CDAARL C[C@H](CC(=O)[O-])CC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000000206524 169574098 /nfs/dbraw/zinc/57/40/98/169574098.db2.gz DLMYBHMPXXUFFM-QMMMGPOBSA-N -2 0 265.265 1.824 50 0 CDAARL Cc1cccc(NC(=O)[C@H]2C[C@@H]2C(=O)[O-])c1C(=O)[O-] ZINC000002513695 355972712 /nfs/dbraw/zinc/97/27/12/355972712.db2.gz KMRBDEMCKPDBNC-YUMQZZPRSA-N -2 0 263.249 1.352 50 0 CDAARL CC[C@@H](C(=O)[O-])S(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000005953881 356063663 /nfs/dbraw/zinc/06/36/63/356063663.db2.gz WKLJEXGGVMIWEB-VIFPVBQESA-N -2 0 272.278 1.022 50 0 CDAARL O=C([O-])[C@H]1CS[C@@H](c2cc([N+](=O)[O-])ccc2[O-])N1 ZINC000003142473 359033135 /nfs/dbraw/zinc/03/31/35/359033135.db2.gz TZJCMKIXSJZDAR-APPZFPTMSA-N -2 0 270.266 1.089 50 0 CDAARL Cn1cc(S(=O)(=O)[N-]c2cccc(F)c2)cc1C(=O)[O-] ZINC000022159230 171363412 /nfs/dbraw/zinc/36/34/12/171363412.db2.gz LXYCQVPIHSFMOG-UHFFFAOYSA-N -2 0 298.295 1.663 50 0 CDAARL Cc1cc(=O)oc2cc(OP(=O)([O-])[O-])ccc12 ZINC000001895413 301068510 /nfs/dbraw/zinc/06/85/10/301068510.db2.gz BCHIXGBGRHLSBE-UHFFFAOYSA-N -2 0 256.150 1.573 50 0 biogenic,in-vitro CDAARL O=C([O-])C[C@H](c1nnn[n-]1)c1cccc(Br)c1 ZINC000057626353 356607828 /nfs/dbraw/zinc/60/78/28/356607828.db2.gz OYKQQONNXXHXIR-QMMMGPOBSA-N -2 0 297.112 1.569 50 0 CDAARL Cc1nccn1C(=O)c1cc(C(=O)[O-])ccc1C(=O)[O-] ZINC000000344776 359556338 /nfs/dbraw/zinc/55/63/38/359556338.db2.gz BIDVMTVQPGULGI-UHFFFAOYSA-N -2 0 274.232 1.276 50 0 CDAARL O=C([O-])[C@@H](Sc1nncc(=O)[n-]1)c1ccccc1 ZINC000008727441 170349910 /nfs/dbraw/zinc/34/99/10/170349910.db2.gz BYYBYYHXONLDGB-VIFPVBQESA-N -2 0 263.278 1.495 50 0 CDAARL O=C([O-])COc1ccccc1-c1ccn(CC(=O)[O-])n1 ZINC000885938848 931467244 /nfs/dbraw/zinc/46/72/44/931467244.db2.gz BHNYYBYJTOVOEK-UHFFFAOYSA-N -2 0 276.248 1.098 50 0 CDAARL COc1cc(C=C(C(=O)[O-])C(=O)[O-])cc(OC)c1OC ZINC000000088502 355885135 /nfs/dbraw/zinc/88/51/35/355885135.db2.gz FDIHEZMCYDPQRL-UHFFFAOYSA-N -2 0 282.248 1.265 50 0 CDAARL O=C([O-])CC[C@@H]1C(=O)CC[C@]1(C(=O)[O-])c1ccccc1 ZINC000000201960 359296662 /nfs/dbraw/zinc/29/66/62/359296662.db2.gz IFPYQTYCIYUMRX-ABAIWWIYSA-N -2 0 276.288 1.853 50 0 CDAARL CC(=O)N[C@@H](Cc1ccc([O-])c(Cl)c1Cl)C(=O)[O-] ZINC000016696799 366881064 /nfs/dbraw/zinc/88/10/64/366881064.db2.gz VDBSXKREJBGKJZ-ZETCQYMHSA-N -2 0 292.118 1.831 50 0 CDAARL Cc1[n-]n2c(nc(C(=O)[O-])cc2=O)c1-c1ccccc1 ZINC000014001658 302807107 /nfs/dbraw/zinc/80/71/07/302807107.db2.gz AJKAFTJNZQHXTA-UHFFFAOYSA-N -2 0 269.260 1.696 50 0 CDAARL O=C([O-])CSC(=S)[N-]c1ccc(O)c(C(=O)[O-])c1 ZINC000022591511 342089071 /nfs/dbraw/zinc/08/90/71/342089071.db2.gz CQRBPWBNDIMPRF-UHFFFAOYSA-N -3 0 287.318 1.605 50 0 CDAARL O=C([O-])Cn1[n-]c(-c2ccc(Cl)cc2)cc1=O ZINC000067341021 377013549 /nfs/dbraw/zinc/01/35/49/377013549.db2.gz VJTJGCAEDUWHLD-UHFFFAOYSA-N -2 0 252.657 1.581 50 0 CDAARL O=C([O-])/C=C/C(=O)Nc1ccc(Cl)c(C(=O)[O-])c1 ZINC000000099303 355886301 /nfs/dbraw/zinc/88/63/01/355886301.db2.gz LWMGKFARXOYPGR-ONEGZZNKSA-N -2 0 269.640 1.618 50 0 CDAARL Cc1ccccc1Cn1nnc(C(=O)[O-])c1C(=O)[O-] ZINC000002694348 356096976 /nfs/dbraw/zinc/09/69/76/356096976.db2.gz NUESFHWFGNNEHG-UHFFFAOYSA-N -2 0 261.237 1.031 50 0 CDAARL O=C([O-])[C@H]1CS[C@H](C(=O)[O-])CC(c2ccccc2)=N1 ZINC000000187360 359277696 /nfs/dbraw/zinc/27/76/96/359277696.db2.gz CNFDHDGTMZDLAH-MNOVXSKESA-N -2 0 279.317 1.519 50 0 biogenic CDAARL CC(C)[C@@H](C(=O)[O-])N1C(=O)c2ccc(C(=O)[O-])cc2C1=O ZINC000002462599 390142677 /nfs/dbraw/zinc/14/26/77/390142677.db2.gz QNXOWKDUFXDQKS-JTQLQIEISA-N -2 0 291.259 1.090 50 0 CDAARL COc1ccc(C[C@@H](C(=O)[O-])[C@@H](C)C(=O)[O-])cc1 ZINC000005372362 170090461 /nfs/dbraw/zinc/09/04/61/170090461.db2.gz NPRHTWLQMBOOEJ-LDYMZIIASA-N -2 0 252.266 1.659 50 0 biogenic CDAARL O=C([O-])c1ccccc1NC(=O)c1nccnc1C(=O)[O-] ZINC000061722021 362098003 /nfs/dbraw/zinc/09/80/03/362098003.db2.gz AVFZTAFZPNNWBU-UHFFFAOYSA-N -2 0 287.231 1.125 50 0 CDAARL Nc1ccc(Cc2ccc(N)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000000347039 355906218 /nfs/dbraw/zinc/90/62/18/355906218.db2.gz QRUWUSOUUMPANJ-UHFFFAOYSA-N -2 0 286.287 1.838 50 0 biogenic,in-vitro CDAARL Cc1nn([C@@H](CC(=O)[O-])C(=O)[O-])c(C)c1Br ZINC000000185053 355894530 /nfs/dbraw/zinc/89/45/30/355894530.db2.gz BOSYIMSPNWXYOX-LURJTMIESA-N -2 0 291.101 1.363 50 0 CDAARL O=C([O-])COc1cn(-c2ccccc2)nc1C(=O)[O-] ZINC000088613615 179639719 /nfs/dbraw/zinc/63/97/19/179639719.db2.gz WYBCLGBJJXQTPA-UHFFFAOYSA-N -2 0 262.221 1.034 50 0 CDAARL O=C([O-])c1ccccc1[C@H]1N[C@@H](C(=O)[O-])CS1 ZINC000000174292 304271858 /nfs/dbraw/zinc/27/18/58/304271858.db2.gz BBGKHXCXWMNFPK-BDAKNGLRSA-N -2 0 253.279 1.173 50 0 CDAARL O=C([O-])C(=O)C=C([O-])c1ccc(-n2ccnc2)cc1 ZINC000039564212 174169961 /nfs/dbraw/zinc/16/99/61/174169961.db2.gz OVOSHZKYVCDNHX-UHFFFAOYSA-N -2 0 258.233 1.099 50 0 CDAARL O=C1N=C([O-])C(c2csc3ccccc32)C([O-])=N1 ZINC000002350888 304814300 /nfs/dbraw/zinc/81/43/00/304814300.db2.gz KCHRDMGYGGQKFX-UHFFFAOYSA-N -2 0 260.274 1.651 50 0 CDAARL CCCCS(=O)(=O)[N-]c1ncc(C(=O)[O-])s1 ZINC000720019324 538233740 /nfs/dbraw/zinc/23/37/40/538233740.db2.gz PQFXHJQRYDWPSP-UHFFFAOYSA-N -2 0 264.328 1.383 50 0 CDAARL O=C([O-])C[C@@H](Cn1nn[n-]c1=S)c1ccccc1 ZINC000000039087 355881366 /nfs/dbraw/zinc/88/13/66/355881366.db2.gz XYIQNAQIJIAQFL-VIFPVBQESA-N -2 0 264.310 1.220 50 0 CDAARL CC(C)(C)OC(=O)N[C@](C)(CCC(=O)[O-])C(=O)[O-] ZINC000002583220 355975974 /nfs/dbraw/zinc/97/59/74/355975974.db2.gz CSNNEGCYWCLURA-LLVKDONJSA-N -2 0 261.274 1.219 50 0 CDAARL Cc1[nH][nH]c(=O)c1C(c1ccco1)c1c(C)[nH][nH]c1=O ZINC000004008582 356014988 /nfs/dbraw/zinc/01/49/88/356014988.db2.gz DVAUAHFDNKWRKC-UHFFFAOYSA-N -2 0 274.280 1.934 50 0 CDAARL O=C([O-])c1cnc2c([O-])c(Cl)c(F)cc2c1O ZINC000000406650 304218539 /nfs/dbraw/zinc/21/85/39/304218539.db2.gz NHULNYVUGWLSNQ-UHFFFAOYSA-N -2 0 257.604 1.724 50 0 CDAARL O=C([O-])c1cccc2c(S(=O)(=O)[O-])ccc(C(=O)[O-])c12 ZINC000006094242 304265802 /nfs/dbraw/zinc/26/58/02/304265802.db2.gz LQPHYEYWJQRKNL-UHFFFAOYSA-N -3 0 296.256 1.483 50 0 CDAARL COc1ccc([C@@H](CC(=O)[O-])C(=O)[O-])cc1OC ZINC000004989609 170050116 /nfs/dbraw/zinc/05/01/16/170050116.db2.gz GYTBTYAZXWMNGB-MRVPVSSYSA-N -2 0 254.238 1.347 50 0 CDAARL Cc1cccc(C(=O)[O-])c1NC(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC000005748158 170136740 /nfs/dbraw/zinc/13/67/40/170136740.db2.gz QTRSAWWYGGBDAR-DTWKUNHWSA-N -2 0 263.249 1.352 50 0 CDAARL CC(C)[C@H](C(=O)[O-])N1C(=O)c2ccc(C(=O)[O-])cc2C1=O ZINC000005100339 280187047 /nfs/dbraw/zinc/18/70/47/280187047.db2.gz QNXOWKDUFXDQKS-SNVBAGLBSA-N -2 0 291.259 1.090 50 0 CDAARL Nc1ccc(-c2ccc(N)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000000192342 359284754 /nfs/dbraw/zinc/28/47/54/359284754.db2.gz IIQLVLWFQUUZII-UHFFFAOYSA-N -2 0 272.260 1.914 50 0 biogenic CDAARL O=C([O-])/C=C/C(=O)Nc1cc(Cl)ccc1C(=O)[O-] ZINC000004724643 170005928 /nfs/dbraw/zinc/00/59/28/170005928.db2.gz SVCBPWVZVPMJGG-ONEGZZNKSA-N -2 0 269.640 1.618 50 0 CDAARL COc1ccc([C@H](CC(=O)[O-])C(=O)[O-])cc1OC ZINC000004989610 170050172 /nfs/dbraw/zinc/05/01/72/170050172.db2.gz GYTBTYAZXWMNGB-QMMMGPOBSA-N -2 0 254.238 1.347 50 0 CDAARL CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)Nc1ccccc1C(=O)[O-] ZINC000061721676 281435826 /nfs/dbraw/zinc/43/58/26/281435826.db2.gz LQIJYEKRRQNNNT-NXEZZACHSA-N -2 0 277.276 1.680 50 0 CDAARL O=C([O-])[C@@H]1CC[C@@H](C(=O)[O-])N(C(=O)[C@H]2CC=CCC2)C1 ZINC000585134161 342215489 /nfs/dbraw/zinc/21/54/89/342215489.db2.gz GIPFKQRQKRKPMG-AXFHLTTASA-N -2 0 281.308 1.119 50 0 CDAARL CC(C)(C)OC(=O)N[C@@H](CCCCCC(=O)[O-])C(=O)[O-] ZINC000002567666 355975187 /nfs/dbraw/zinc/97/51/87/355975187.db2.gz WZVLJRPOVUCTFZ-VIFPVBQESA-N -2 0 289.328 1.999 50 0 CDAARL O=S(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1 ZINC000001669723 355946385 /nfs/dbraw/zinc/94/63/85/355946385.db2.gz FITZJYAVATZPMJ-UHFFFAOYSA-N -2 0 288.302 1.333 50 0 in-vivo CDAARL O=C([O-])c1nnn(Cc2ccccc2Cl)c1C(=O)[O-] ZINC000002693649 375297639 /nfs/dbraw/zinc/29/76/39/375297639.db2.gz XZNBAVKSWGUWBQ-UHFFFAOYSA-N -2 0 281.655 1.376 50 0 CDAARL Cc1cccc(C(=O)[O-])c1NC(=O)[C@@H]1C[C@@H]1C(=O)[O-] ZINC000005748151 170136599 /nfs/dbraw/zinc/13/65/99/170136599.db2.gz QTRSAWWYGGBDAR-BDAKNGLRSA-N -2 0 263.249 1.352 50 0 CDAARL O=C([O-])C(Nc1ccc(Br)cc1)C(=O)[O-] ZINC000000392982 355909061 /nfs/dbraw/zinc/90/90/61/355909061.db2.gz LLJBZPPQIPNGNX-UHFFFAOYSA-N -2 0 274.070 1.399 50 0 CDAARL O=C([O-])Cc1c2cc(C(=O)[O-])ccc2[nH]c1C(=O)[O-] ZINC000004512583 356033858 /nfs/dbraw/zinc/03/38/58/356033858.db2.gz NIOZBYKVIVFYCM-UHFFFAOYSA-N -3 0 263.205 1.191 50 0 CDAARL Cc1cc(=O)oc2cc([O-])c([N-]S(C)(=O)=O)cc12 ZINC000000502166 366379986 /nfs/dbraw/zinc/37/99/86/366379986.db2.gz ZEUZNYAANWNLSU-UHFFFAOYSA-N -2 0 269.278 1.179 50 0 biogenic CDAARL COc1cc(/C=C/C(=O)[O-])ccc1OCC(=O)[O-] ZINC000005526669 170108421 /nfs/dbraw/zinc/10/84/21/170108421.db2.gz RHRIRYSPYQSUMQ-HWKANZROSA-N -2 0 252.222 1.256 50 0 CDAARL CC[C@H](C(=O)[O-])S(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000005954022 287514357 /nfs/dbraw/zinc/51/43/57/287514357.db2.gz WKLJEXGGVMIWEB-SECBINFHSA-N -2 0 272.278 1.022 50 0 CDAARL COc1ccc(C(CC(=O)[O-])CC(=O)[O-])c(OC)c1OC ZINC000014987941 356403621 /nfs/dbraw/zinc/40/36/21/356403621.db2.gz YOKBJZNJXHQTCG-UHFFFAOYSA-N -2 0 298.291 1.745 50 0 CDAARL O=S(=O)([O-])c1cccc2cccc(S(=O)(=O)[O-])c21 ZINC000116981890 359656099 /nfs/dbraw/zinc/65/60/99/359656099.db2.gz JBGFCRCWXGDIFK-UHFFFAOYSA-N -2 0 288.302 1.333 50 0 CDAARL O=C([O-])c1cc(NC(=O)C(F)(F)F)cc(C(=O)[O-])c1 ZINC000003156499 304226056 /nfs/dbraw/zinc/22/60/56/304226056.db2.gz ZUCFGSZKXVQXPX-UHFFFAOYSA-N -2 0 277.154 1.584 50 0 CDAARL Cc1ccc([N-]S(=O)(=O)c2cnn(C)c2)c(C(=O)[O-])c1 ZINC000037463141 173225673 /nfs/dbraw/zinc/22/56/73/173225673.db2.gz SYXWTDVMKDPBHA-UHFFFAOYSA-N -2 0 295.320 1.228 50 0 CDAARL CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1ccccc1C(=O)[O-] ZINC000061721677 362096583 /nfs/dbraw/zinc/09/65/83/362096583.db2.gz LQIJYEKRRQNNNT-UWVGGRQHSA-N -2 0 277.276 1.680 50 0 CDAARL CC1(C(=O)[O-])CC(C)(C(=O)[O-])CC(C)(C(=O)[O-])C1 ZINC000000056740 355882164 /nfs/dbraw/zinc/88/21/64/355882164.db2.gz AZWHPGZNOIYGFB-UHFFFAOYSA-N -3 0 258.270 1.443 50 0 CDAARL O=C([O-])C[C@@H]([N-]C(=O)C(F)(F)F)c1ccccc1 ZINC000002462049 355971225 /nfs/dbraw/zinc/97/12/25/355971225.db2.gz SFOGCHRKQFVQON-MRVPVSSYSA-N -2 0 261.199 1.881 50 0 CDAARL Cc1ccc(S(=O)(=O)[N-]c2cnccc2C(=O)[O-])cc1 ZINC000079701276 358078637 /nfs/dbraw/zinc/07/86/37/358078637.db2.gz PPKKLDNHMHGEHZ-UHFFFAOYSA-N -2 0 292.316 1.889 50 0 CDAARL O=C([O-])c1ccc2c3c(ccc(C(=O)[O-])c31)C(=O)N2 ZINC000000262383 304254368 /nfs/dbraw/zinc/25/43/68/304254368.db2.gz DLPXYTSBPSCSBU-UHFFFAOYSA-N -2 0 257.201 1.802 50 0 CDAARL O=C([O-])c1cccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])c1 ZINC000000256508 304262822 /nfs/dbraw/zinc/26/28/22/304262822.db2.gz PYQOBKSBCVORTC-VXGBXAGGSA-N -2 0 289.287 1.990 50 0 CDAARL Cc1cccc(C(=O)[O-])c1NC(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000005748152 170136687 /nfs/dbraw/zinc/13/66/87/170136687.db2.gz QTRSAWWYGGBDAR-RKDXNWHRSA-N -2 0 263.249 1.352 50 0 CDAARL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1CC(=O)[O-] ZINC000100126725 281701110 /nfs/dbraw/zinc/70/11/10/281701110.db2.gz PGDJQYVOKQBXJI-JTQLQIEISA-N -2 0 250.229 1.639 50 0 CDAARL O=C([O-])Cn1c(=O)c2oc3ccccc3c2[n-]c1=S ZINC000100020696 304090592 /nfs/dbraw/zinc/09/05/92/304090592.db2.gz FMIUFDLOIKNFAH-UHFFFAOYSA-N -2 0 276.273 1.890 50 0 CDAARL O=C([O-])c1cc(F)ccc1[N-]S(=O)(=O)c1cn[nH]c1 ZINC000037744830 370040211 /nfs/dbraw/zinc/04/02/11/370040211.db2.gz QLDYDIINFIFBNW-UHFFFAOYSA-N -2 0 285.256 1.048 50 0 CDAARL COc1cc(C(=O)[O-])c(C(=O)[O-])c(OC)c1OC ZINC000014775589 390213629 /nfs/dbraw/zinc/21/36/29/390213629.db2.gz CKPSXGZBWZVAEY-UHFFFAOYSA-N -2 0 256.210 1.109 50 0 CDAARL C[C@H](CN(C)C(=O)C1(C(=O)[O-])C(C)(C)C1(C)C)C(=O)[O-] ZINC000585134655 342215656 /nfs/dbraw/zinc/21/56/56/342215656.db2.gz DWCLHOMZVNEARJ-MRVPVSSYSA-N -2 0 285.340 1.303 50 0 CDAARL [O-]c1c(Cl)cc(CN=Nc2nnn[n-]2)cc1Cl ZINC000006219636 345827478 /nfs/dbraw/zinc/82/74/78/345827478.db2.gz VOOFZGBSPCBRAT-UHFFFAOYSA-N -2 0 273.083 1.658 50 0 CDAARL O=C([O-])c1ccccc1S(=O)(=O)[N-]c1cccnc1 ZINC000000130358 355889336 /nfs/dbraw/zinc/88/93/36/355889336.db2.gz FUPNWBMKEPSZTI-UHFFFAOYSA-N -2 0 278.289 1.581 50 0 CDAARL CCCC[C@@H]([N-]C(=O)C(F)(F)C(F)(F)F)C(=O)[O-] ZINC000004402232 356030867 /nfs/dbraw/zinc/03/08/67/356030867.db2.gz WBPPFUHFLUZQRR-RXMQYKEDSA-N -2 0 277.189 1.944 50 0 CDAARL Cc1nc(SC(F)F)[n-]c(=O)c1CCC(=O)[O-] ZINC000012505050 356302515 /nfs/dbraw/zinc/30/25/15/356302515.db2.gz UGULEEYSFURWOL-UHFFFAOYSA-N -2 0 264.253 1.410 50 0 CDAARL CC(C)COc1ccc(S(=O)(=O)[O-])c(C(=O)[O-])c1 ZINC000004543470 169981344 /nfs/dbraw/zinc/98/13/44/169981344.db2.gz GNROQEFYGSSMOD-UHFFFAOYSA-N -2 0 274.294 1.666 50 0 CDAARL O=C([O-])c1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000004913991 170040619 /nfs/dbraw/zinc/04/06/19/170040619.db2.gz KUHLMKHDNRIUEF-UHFFFAOYSA-N -2 0 278.289 1.581 50 0 CDAARL Cc1noc(C)c1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000084025627 362256672 /nfs/dbraw/zinc/25/66/72/362256672.db2.gz XNHJZTHRCZSYJW-UHFFFAOYSA-N -2 0 296.304 1.790 50 0 CDAARL O=C([O-])CC[P@@](=O)([O-])[C@H]1Cc2ccccc2[C@H]1C(=O)[O-] ZINC000034118402 304064118 /nfs/dbraw/zinc/06/41/18/304064118.db2.gz UBAGNYZMWKNQHX-CMPLNLGQSA-N -3 0 298.231 1.525 50 0 CDAARL C[C@@H](Oc1ccc(O[C@@H](C)C(=O)[O-])cc1)C(=O)[O-] ZINC000071777864 357781015 /nfs/dbraw/zinc/78/10/15/357781015.db2.gz SSGKBOVUWGMTBK-OCAPTIKFSA-N -2 0 254.238 1.390 50 0 CDAARL O=C([O-])Cc1c(C(=O)[O-])nnn1-c1ccc(Cl)cc1 ZINC000000168520 169561386 /nfs/dbraw/zinc/56/13/86/169561386.db2.gz OPKIWJQMZPREEO-UHFFFAOYSA-N -2 0 281.655 1.246 50 0 CDAARL C[C@@H](CCC(=O)Nc1cccc(C(=O)[O-])c1)C(=O)[O-] ZINC000003646773 169905953 /nfs/dbraw/zinc/90/59/53/169905953.db2.gz BUDUVSDVJZEOPW-QMMMGPOBSA-N -2 0 265.265 1.824 50 0 CDAARL O=C([O-])[C@H]1C[C@@H](C(=O)[O-])N(C(=O)OCc2ccccc2)C1 ZINC000034553543 356816721 /nfs/dbraw/zinc/81/67/21/356816721.db2.gz IFFOHBSVMSYNMX-QWRGUYRKSA-N -2 0 293.275 1.183 50 0 CDAARL O=C([O-])c1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F ZINC000044069322 304217463 /nfs/dbraw/zinc/21/74/63/304217463.db2.gz JNESNWCWZVATQY-UHFFFAOYSA-N -2 0 274.147 1.188 50 0 CDAARL Cc1[nH]c2ccccc2c(=O)c1CC(C(=O)[O-])C(=O)[O-] ZINC000065362475 175721937 /nfs/dbraw/zinc/72/19/37/175721937.db2.gz NVZAPLDSWVGXHX-UHFFFAOYSA-N -2 0 275.260 1.164 50 0 CDAARL CCOc1ccc(C[C@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000022342932 835530875 /nfs/dbraw/zinc/53/08/75/835530875.db2.gz URSGEGBUOKBRHO-SNVBAGLBSA-N -2 0 252.266 1.803 50 0 CDAARL CC(C)(C)OC(=O)N[C@H](CCCCC(=O)[O-])C(=O)[O-] ZINC000034601666 356817446 /nfs/dbraw/zinc/81/74/46/356817446.db2.gz KQFQLJOHYATVAV-MRVPVSSYSA-N -2 0 275.301 1.609 50 0 CDAARL O=C([O-])[C@@H]1C2CCC(Br)(CC2)[C@H]1C(=O)[O-] ZINC000003128037 304097223 /nfs/dbraw/zinc/09/72/23/304097223.db2.gz UBYOBZLYTYDIOS-ZBFMHRLGSA-N -2 0 277.114 1.726 50 0 CDAARL O=C([O-])C1=CNC=C(C(=O)[O-])C1c1ccc(O)cc1 ZINC000022064720 839023522 /nfs/dbraw/zinc/02/35/22/839023522.db2.gz GRHHJERTRXRMDA-UHFFFAOYSA-N -2 0 261.233 1.016 50 0 CDAARL O=C([O-])c1ccc(C(=O)[O-])c(OC(F)(F)F)c1 ZINC000000128898 355889587 /nfs/dbraw/zinc/88/95/87/355889587.db2.gz VVTIYBRREAGBBA-UHFFFAOYSA-N -2 0 250.128 1.982 50 0 CDAARL O=C([O-])CC[C@H](CC(=O)[O-])NC(=O)c1ccccc1 ZINC000012346618 304060772 /nfs/dbraw/zinc/06/07/72/304060772.db2.gz UBJXQAFWZAFOBC-SNVBAGLBSA-N -2 0 265.265 1.125 50 0 CDAARL O=C([O-])CC[C@@]1(c2ccc(Cl)cc2)NC(=O)NC1=O ZINC000059519669 357430667 /nfs/dbraw/zinc/43/06/67/357430667.db2.gz ZTPASOPMPMWFCT-LBPRGKRZSA-N -2 0 282.683 1.240 50 0 CDAARL C[C@H](C(=O)[O-])n1c2ccccc2c(C=O)c1C(=O)[O-] ZINC000004912527 170040493 /nfs/dbraw/zinc/04/04/93/170040493.db2.gz WAXIFTYIZYXYDW-SSDOTTSWSA-N -2 0 261.233 1.798 50 0 CDAARL CCn1cc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cn1 ZINC000035239284 172077203 /nfs/dbraw/zinc/07/72/03/172077203.db2.gz OTYUPVZZORTQFI-UHFFFAOYSA-N -2 0 295.320 1.402 50 0 CDAARL C[C@@]1([P@@](=O)([O-])O)c2ccccc2O[P@]1(=O)[O-] ZINC000022591123 847604761 /nfs/dbraw/zinc/60/47/61/847604761.db2.gz QOJLTWOWHGWWQB-QMMMGPOBSA-N -2 0 264.110 1.615 50 0 CDAARL O=C([O-])CCCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000000151536 355891607 /nfs/dbraw/zinc/89/16/07/355891607.db2.gz NCFQGQSIOGBLOT-UHFFFAOYSA-N -2 0 251.238 1.578 50 0 CDAARL Cc1noc(C)c1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000013267351 356341546 /nfs/dbraw/zinc/34/15/46/356341546.db2.gz FDRCRDVNYGLMMP-UHFFFAOYSA-N -2 0 296.304 1.790 50 0 CDAARL O=C([O-])c1cc2cc(S(=O)(=O)[O-])ccc2cc1O ZINC000001641182 304229101 /nfs/dbraw/zinc/22/91/01/304229101.db2.gz NZJXVZBWNVXRHJ-UHFFFAOYSA-N -2 0 268.246 1.490 50 0 CDAARL O=C([O-])[C@H](Cc1ccc(O)cc1)[N-]C(=O)C(F)(F)F ZINC000003852315 169917442 /nfs/dbraw/zinc/91/74/42/169917442.db2.gz MSIICIIOIIEGNY-QMMMGPOBSA-N -2 0 277.198 1.066 50 0 CDAARL O=C([O-])CCCC(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000003193106 482424491 /nfs/dbraw/zinc/42/44/91/482424491.db2.gz XJGGZWRWBDSILI-UHFFFAOYSA-N -2 0 267.237 1.284 50 0 CDAARL Cc1ccc(Cn2nnc(C(=O)[O-])c2C(=O)[O-])cc1 ZINC000002692510 355978654 /nfs/dbraw/zinc/97/86/54/355978654.db2.gz KVYCIFWQKFLFMA-UHFFFAOYSA-N -2 0 261.237 1.031 50 0 CDAARL COc1ccc(CS[C@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000004898895 170037972 /nfs/dbraw/zinc/03/79/72/170037972.db2.gz GBDFKBKUDAOCJT-SNVBAGLBSA-N -2 0 270.306 1.856 50 0 CDAARL C[C@@H](CCCC1C(=O)NC(=S)N=C1[O-])C(=O)[O-] ZINC000019862293 348745205 /nfs/dbraw/zinc/74/52/05/348745205.db2.gz MGLCTCABVCLEJK-YFKPBYRVSA-N -3 0 258.299 1.594 50 0 CDAARL O=C([O-])C12CC3CC(C(=O)[O-])(C1)CC(C(=O)[O-])(C3)C2 ZINC000000207852 304035260 /nfs/dbraw/zinc/03/52/60/304035260.db2.gz IGSDAEDEJRBTEJ-UHFFFAOYSA-N -3 0 268.265 1.197 50 0 CDAARL O=C([O-])c1cccc([N-]S(=O)(=O)C(F)(F)F)c1 ZINC000037462898 173225212 /nfs/dbraw/zinc/22/52/12/173225212.db2.gz HVZZUSWXCOBYON-UHFFFAOYSA-N -2 0 269.200 1.646 50 0 CDAARL CCOc1ccc([C@@](C)(CC(=O)[O-])C(=O)[O-])cc1 ZINC000000050926 355882096 /nfs/dbraw/zinc/88/20/96/355882096.db2.gz JFEOJYQMZAIMPW-CYBMUJFWSA-N -2 0 252.266 1.902 50 0 CDAARL O=C([O-])c1ccc(CNCc2ccc(C(=O)[O-])o2)o1 ZINC000000507549 366456226 /nfs/dbraw/zinc/45/62/26/366456226.db2.gz UWWDIYIUNFBYPI-UHFFFAOYSA-N -2 0 265.221 1.559 50 0 CDAARL CCCCCC1C(=O)N=C(SCC(=O)[O-])N=C1[O-] ZINC000008838320 170357022 /nfs/dbraw/zinc/35/70/22/170357022.db2.gz PYXXZSQXIYTEDK-UHFFFAOYSA-N -2 0 272.326 1.797 50 0 CDAARL O=C([O-])CCN(CCC(=O)[O-])c1ccc(O)cc1 ZINC000002477871 355971149 /nfs/dbraw/zinc/97/11/49/355971149.db2.gz VIGBRPAXNUQBQX-UHFFFAOYSA-N -2 0 253.254 1.148 50 0 CDAARL O=C([O-])c1oc(C(=O)[O-])c(Cl)c(=O)c1Cl ZINC000067351093 304285561 /nfs/dbraw/zinc/28/55/61/304285561.db2.gz LLIWFGNMXFKIOH-UHFFFAOYSA-N -2 0 252.993 1.343 50 0 CDAARL CC(C)[C@@H]([N-]S(=O)(=O)c1c(F)cccc1F)C(=O)[O-] ZINC000037406049 173181747 /nfs/dbraw/zinc/18/17/47/173181747.db2.gz PWJKNXONDMMVEM-SECBINFHSA-N -2 0 293.291 1.352 50 0 CDAARL O=C(Nc1nc2ccccc2s1)NP(=O)([O-])[O-] ZINC000001659725 355945130 /nfs/dbraw/zinc/94/51/30/355945130.db2.gz QEWVXQFXQKFYMP-UHFFFAOYSA-N -2 0 273.210 1.511 50 0 CDAARL CC[C@@H](CCCc1c([O-])[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000019862327 358003718 /nfs/dbraw/zinc/00/37/18/358003718.db2.gz SKQJJNVLRHAHTK-LURJTMIESA-N -2 0 256.258 1.027 50 0 CDAARL CCn1cc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cn1 ZINC000024577051 359307307 /nfs/dbraw/zinc/30/73/07/359307307.db2.gz XINPOLIXANSCOW-UHFFFAOYSA-N -2 0 295.320 1.402 50 0 CDAARL O=C([O-])[C@H]1C2CCC(Br)(CC2)[C@@H]1C(=O)[O-] ZINC000003128038 304174194 /nfs/dbraw/zinc/17/41/94/304174194.db2.gz UBYOBZLYTYDIOS-HTYJUZMNSA-N -2 0 277.114 1.726 50 0 CDAARL O=C([O-])[C@H]1CC(c2ccccc2)=N[C@@H](C(=O)[O-])CS1 ZINC000000187357 359277848 /nfs/dbraw/zinc/27/78/48/359277848.db2.gz CNFDHDGTMZDLAH-GHMZBOCLSA-N -2 0 279.317 1.519 50 0 biogenic CDAARL Cc1nc(SCC(=O)[O-])[nH]c(=O)c1Cc1ccccc1 ZINC000020029256 361582638 /nfs/dbraw/zinc/58/26/38/361582638.db2.gz AMBBLNLBQADFKT-UHFFFAOYSA-N -2 0 290.344 1.846 50 0 CDAARL O=C([O-])CS[C@H](CC(=O)c1ccc(F)cc1)C(=O)[O-] ZINC000028466285 372795767 /nfs/dbraw/zinc/79/57/67/372795767.db2.gz JVWAPWAUMLUNJJ-SNVBAGLBSA-N -2 0 286.280 1.670 50 0 CDAARL Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000000224286 355897491 /nfs/dbraw/zinc/89/74/91/355897491.db2.gz XKEMWOCMSVNKCZ-UHFFFAOYSA-N -2 0 296.304 1.790 50 0 CDAARL C[C@@H](C(=O)[O-])n1c2ccccc2c(C=O)c1C(=O)[O-] ZINC000004912522 356046736 /nfs/dbraw/zinc/04/67/36/356046736.db2.gz WAXIFTYIZYXYDW-ZETCQYMHSA-N -2 0 261.233 1.798 50 0 CDAARL CC(=O)N(c1ccccc1C(=O)[O-])[C@H](C)C(=O)[O-] ZINC000028294228 375238543 /nfs/dbraw/zinc/23/85/43/375238543.db2.gz HJTRRNQYNOWVKS-SSDOTTSWSA-N -2 0 251.238 1.211 50 0 CDAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)(C)S(=O)(=O)[O-] ZINC000261509093 281701965 /nfs/dbraw/zinc/70/19/65/281701965.db2.gz ZTRMFRPCFQOIBI-LLVKDONJSA-N -2 0 296.348 1.692 50 0 CDAARL CC[C@]1(C(=O)[O-])CCCN(c2cnc(C(=O)[O-])cn2)C1 ZINC000534578979 328311075 /nfs/dbraw/zinc/31/10/75/328311075.db2.gz OTMVMDZQFKCFJB-ZDUSSCGKSA-N -2 0 279.296 1.256 50 0 CDAARL C[C@@]1(C(=O)[O-])CCCN1C(=O)c1ccc(C(=O)[O-])cc1 ZINC000585135049 342215928 /nfs/dbraw/zinc/21/59/28/342215928.db2.gz VNILDGCSCPCLKY-AWEZNQCLSA-N -2 0 277.276 1.464 50 0 CDAARL Cc1cccc(C(=O)[O-])c1NC(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC000002574824 169811923 /nfs/dbraw/zinc/81/19/23/169811923.db2.gz QTRSAWWYGGBDAR-IUCAKERBSA-N -2 0 263.249 1.352 50 0 CDAARL Cc1ccnc([N-]c2nc(CC(=O)[O-])cs2)n1 ZINC000048981005 357202580 /nfs/dbraw/zinc/20/25/80/357202580.db2.gz YZWNOWBKRDWYLW-UHFFFAOYSA-N -2 0 250.283 1.612 50 0 CDAARL O=C(Oc1ccccc1P(=O)([O-])[O-])c1ccco1 ZINC000009184172 170365565 /nfs/dbraw/zinc/36/55/65/170365565.db2.gz LAEHATCWSZNMDI-UHFFFAOYSA-N -2 0 268.161 1.302 50 0 CDAARL O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(F)c2)c[nH]1 ZINC000022158430 171363332 /nfs/dbraw/zinc/36/33/32/171363332.db2.gz NEZNXRKHGPGNLD-UHFFFAOYSA-N -2 0 284.268 1.653 50 0 CDAARL Cc1nn(-c2ccccc2C(=O)[O-])c(C)c1C(=O)[O-] ZINC000012953318 302727569 /nfs/dbraw/zinc/72/75/69/302727569.db2.gz OOIIUGCRGPDDLU-UHFFFAOYSA-N -2 0 260.249 1.886 50 0 CDAARL O=C([O-])CCc1nc2ccccc2n1CCC(=O)[O-] ZINC000000174228 355893393 /nfs/dbraw/zinc/89/33/93/355893393.db2.gz HIYOVKINRUARBW-UHFFFAOYSA-N -2 0 262.265 1.528 50 0 CDAARL O=C([O-])CC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000001831034 355953161 /nfs/dbraw/zinc/95/31/61/355953161.db2.gz PVFCXMDXBIEMQG-SNVBAGLBSA-N -2 0 281.264 1.231 50 0 CDAARL O=C([O-])Cc1nc(-n2cccc2)sc1C(=O)[O-] ZINC000040162881 304090634 /nfs/dbraw/zinc/09/06/34/304090634.db2.gz BVBUKKBXKYPXGO-UHFFFAOYSA-N -2 0 252.251 1.259 50 0 CDAARL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccn2)cs1 ZINC000016623233 377847162 /nfs/dbraw/zinc/84/71/62/377847162.db2.gz XHXAXHKJOFHWFU-UHFFFAOYSA-N -2 0 284.318 1.064 50 0 CDAARL Cc1ccc2ncnc(N[C@H](CC(=O)[O-])C(=O)[O-])c2c1 ZINC000000122967 169543868 /nfs/dbraw/zinc/54/38/68/169543868.db2.gz GRJXSBSEEHTBQH-SNVBAGLBSA-N -2 0 275.264 1.278 50 0 biogenic CDAARL CC1(C)CC(OP(=O)([O-])[O-])CC(C)(C)N1O ZINC000100078620 390446259 /nfs/dbraw/zinc/44/62/59/390446259.db2.gz GPECWDAWQNNPNX-UHFFFAOYSA-N -2 0 252.227 1.463 50 0 CDAARL Cc1ccc([N-]S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)cc1F ZINC000022161063 171364382 /nfs/dbraw/zinc/36/43/82/171364382.db2.gz NDEPPACTRJWGMM-UHFFFAOYSA-N -2 0 298.295 1.961 50 0 CDAARL O=C([O-])COc1cccc2c(OCC(=O)[O-])cccc12 ZINC000098063837 358811082 /nfs/dbraw/zinc/81/10/82/358811082.db2.gz HAMZDAPGNZNQHI-UHFFFAOYSA-N -2 0 276.244 1.767 50 0 CDAARL O=C([O-])[C@H]1CS[C@H](c2cc([N+](=O)[O-])ccc2[O-])N1 ZINC000003142474 359033176 /nfs/dbraw/zinc/03/31/76/359033176.db2.gz TZJCMKIXSJZDAR-VXNVDRBHSA-N -2 0 270.266 1.089 50 0 CDAARL O=C([O-])CSCCCCCSCC(=O)[O-] ZINC000001572175 355940294 /nfs/dbraw/zinc/94/02/94/355940294.db2.gz CYHDWXPTWDSXTP-UHFFFAOYSA-N -2 0 252.357 1.792 50 0 CDAARL O=C([O-])CCSCC(=O)Nc1ccccc1C(=O)[O-] ZINC000002184292 368079387 /nfs/dbraw/zinc/07/93/87/368079387.db2.gz MCRHEAIUCBMJOV-UHFFFAOYSA-N -2 0 283.305 1.531 50 0 CDAARL Cc1cccc(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])c1C(=O)[O-] ZINC000006317634 170191201 /nfs/dbraw/zinc/19/12/01/170191201.db2.gz KMRBDEMCKPDBNC-HTQZYQBOSA-N -2 0 263.249 1.352 50 0 CDAARL O=c1nc2nc(Nc3ccc(Cl)cc3)[n-]nc-2c(=O)[n-]1 ZINC000006909160 170254383 /nfs/dbraw/zinc/25/43/83/170254383.db2.gz STKUFCKOGXZOMW-UHFFFAOYSA-N -2 0 290.670 1.211 50 0 CDAARL CC(C)(C)OC(=O)N1C[C@H](CC(=O)[O-])[C@H](CC(=O)[O-])C1 ZINC000096028525 185067231 /nfs/dbraw/zinc/06/72/31/185067231.db2.gz RIGIUTCJAUSCIB-DTORHVGOSA-N -2 0 287.312 1.419 50 0 CDAARL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1CC(=O)[O-] ZINC000100096874 358821098 /nfs/dbraw/zinc/82/10/98/358821098.db2.gz VBUUSHQDCJHJGW-UHFFFAOYSA-N -2 0 250.229 1.653 50 0 CDAARL O=C([O-])[C@@H]1CC2(COC(c3ccccc3)OC2)[C@@H]1C(=O)[O-] ZINC000000136566 304099319 /nfs/dbraw/zinc/09/93/19/304099319.db2.gz QNLIMAVCEHFZOL-YFEARMNXSA-N -2 0 292.287 1.524 50 0 CDAARL O=C([O-])c1cc(Nc2nc(O)cs2)cc(C(=O)[O-])c1 ZINC000016789974 366921478 /nfs/dbraw/zinc/92/14/78/366921478.db2.gz MEIDJNCEVZFTKZ-UHFFFAOYSA-N -2 0 280.261 1.124 50 0 CDAARL O=C([O-])c1ccccc1[C@H]1N[C@H](C(=O)[O-])CS1 ZINC000004370953 304271862 /nfs/dbraw/zinc/27/18/62/304271862.db2.gz BBGKHXCXWMNFPK-IUCAKERBSA-N -2 0 253.279 1.173 50 0 CDAARL O=Cc1cccn1-c1cc(C(=O)[O-])ccc1C(=O)[O-] ZINC000032918587 356790615 /nfs/dbraw/zinc/79/06/15/356790615.db2.gz DEGARZVXJPLHKR-UHFFFAOYSA-N -2 0 259.217 1.686 50 0 CDAARL O=C([O-])[C@@H]1[C@@H](C(=O)[O-])CC12COC(c1ccccc1)OC2 ZINC000000136569 304155409 /nfs/dbraw/zinc/15/54/09/304155409.db2.gz QNLIMAVCEHFZOL-WZWWUGBPSA-N -2 0 292.287 1.524 50 0 CDAARL O=C([O-])c1ccccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-] ZINC000000191376 304270683 /nfs/dbraw/zinc/27/06/83/304270683.db2.gz FJNRILQBTDQAJE-VHSXEESVSA-N -2 0 289.287 1.990 50 0 CDAARL O=C([O-])CC[P@](=O)([O-])[C@@H](Cc1ccco1)C(=O)[O-] ZINC000020264834 171121746 /nfs/dbraw/zinc/12/17/46/171121746.db2.gz NGQCKPKYAYBCDI-QMMMGPOBSA-N -3 0 276.181 1.020 50 0 CDAARL CC(C)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000005632741 363368582 /nfs/dbraw/zinc/36/85/82/363368582.db2.gz RAIHVIXHSQSYAW-UHFFFAOYSA-N -2 0 251.238 1.678 50 0 CDAARL O=C([O-])CC[C@@H](NC(=O)Nc1ccc(F)cc1)C(=O)[O-] ZINC000032628319 356784431 /nfs/dbraw/zinc/78/44/31/356784431.db2.gz QHCBYNWNPPKKQX-SECBINFHSA-N -2 0 284.243 1.265 50 0 CDAARL CC(C)(C)OC(=O)N1C[C@H](CC(=O)[O-])[C@@H](CC(=O)[O-])C1 ZINC000096028527 358706522 /nfs/dbraw/zinc/70/65/22/358706522.db2.gz RIGIUTCJAUSCIB-IUCAKERBSA-N -2 0 287.312 1.419 50 0 CDAARL CSc1nnc(N(CCC(=O)[O-])CCC(=O)[O-])s1 ZINC000002204129 368344982 /nfs/dbraw/zinc/34/49/82/368344982.db2.gz OBEWHYQGYHTBQL-UHFFFAOYSA-N -2 0 291.354 1.016 50 0 CDAARL O=C([O-])c1cccc(-c2cc(C(=O)[O-])ncc2C(=O)[O-])c1 ZINC000004044291 304254990 /nfs/dbraw/zinc/25/49/90/304254990.db2.gz NBVHLJGGHJLTGM-UHFFFAOYSA-N -3 0 287.227 1.843 50 0 biogenic CDAARL O=C([O-])[C@@H]1CC2(COC(c3ccccc3)OC2)[C@H]1C(=O)[O-] ZINC000000136568 355889350 /nfs/dbraw/zinc/88/93/50/355889350.db2.gz QNLIMAVCEHFZOL-ASNHAOSHSA-N -2 0 292.287 1.524 50 0 CDAARL O=C([O-])c1ccc([C@H]2N[C@H](C(=O)[O-])CS2)cc1 ZINC000055174673 304251060 /nfs/dbraw/zinc/25/10/60/304251060.db2.gz BZUHOQLPEZFHFV-IUCAKERBSA-N -2 0 253.279 1.173 50 0 CDAARL Cc1cc(C)nc([N-]c2nc(CC(=O)[O-])cs2)n1 ZINC000048981008 175457125 /nfs/dbraw/zinc/45/71/25/175457125.db2.gz SJIIQOZLPDUZPZ-UHFFFAOYSA-N -2 0 264.310 1.921 50 0 CDAARL CC(C)(C)OC(=O)N[C@H](CCC(=O)[O-])CC(=O)[O-] ZINC000002504845 355971809 /nfs/dbraw/zinc/97/18/09/355971809.db2.gz BWZYMMYMEYGJOL-SSDOTTSWSA-N -2 0 261.274 1.219 50 0 CDAARL O=C([O-])CSc1nc2ccccc2n1CC(=O)[O-] ZINC000002858985 355984773 /nfs/dbraw/zinc/98/47/73/355984773.db2.gz LRJSCTOOLKMNHD-UHFFFAOYSA-N -2 0 266.278 1.298 50 0 CDAARL O=C([O-])CS[C@@H](CC(=O)c1ccc(F)cc1)C(=O)[O-] ZINC000028466280 372795117 /nfs/dbraw/zinc/79/51/17/372795117.db2.gz JVWAPWAUMLUNJJ-JTQLQIEISA-N -2 0 286.280 1.670 50 0 CDAARL O=C([O-])CCCNc1ccc(S(=O)(=O)[O-])cc1 ZINC000002900708 169842874 /nfs/dbraw/zinc/84/28/74/169842874.db2.gz MRLABMVKKCOUKN-UHFFFAOYSA-N -2 0 259.283 1.210 50 0 CDAARL O=C([O-])CSCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000005673015 170126788 /nfs/dbraw/zinc/12/67/88/170126788.db2.gz UHVKFJWVDDXDDQ-UHFFFAOYSA-N -2 0 269.278 1.141 50 0 CDAARL O=C([O-])/C=C/C(=O)Nc1cc(C(=O)[O-])ccc1Cl ZINC000035316205 172122967 /nfs/dbraw/zinc/12/29/67/172122967.db2.gz KVMFXHRQSIDONN-ONEGZZNKSA-N -2 0 269.640 1.618 50 0 CDAARL Cc1ccc(-n2[n-]c(C(=O)[O-])c(CCO)c2=O)c(C)c1 ZINC000038478122 174141909 /nfs/dbraw/zinc/14/19/09/174141909.db2.gz GCWLJHXQJOJRAS-UHFFFAOYSA-N -2 0 276.292 1.015 50 0 CDAARL O=C([O-])C(=O)C=C([O-])c1ccc(N2CCCCC2)cc1 ZINC000019850346 356509752 /nfs/dbraw/zinc/50/97/52/356509752.db2.gz MSACGCINQCCHBD-UHFFFAOYSA-N -2 0 275.304 1.903 50 0 CDAARL O=C([O-])Cc1csc([N-]S(=O)(=O)c2ccccc2)n1 ZINC000008733385 170352000 /nfs/dbraw/zinc/35/20/00/170352000.db2.gz XWVVEFTUTRSTAQ-UHFFFAOYSA-N -2 0 298.345 1.571 50 0 CDAARL Cn1cnc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(F)c2)c1 ZINC000095974173 185049687 /nfs/dbraw/zinc/04/96/87/185049687.db2.gz WITGZRFIGGCMAD-UHFFFAOYSA-N -2 0 299.283 1.058 50 0 CDAARL COc1ccc2[nH]c(C(=O)[O-])c(CCC(=O)[O-])c2c1 ZINC000000574168 355918103 /nfs/dbraw/zinc/91/81/03/355918103.db2.gz GOWUBWYAUQFOOY-UHFFFAOYSA-N -2 0 263.249 1.892 50 0 CDAARL Nc1ccc(C(=O)c2ccc(C(=O)[O-])c(C(=O)[O-])c2)cc1 ZINC000000191053 359284492 /nfs/dbraw/zinc/28/44/92/359284492.db2.gz WPBHDIITFIWYHE-UHFFFAOYSA-N -2 0 285.255 1.896 50 0 CDAARL O=C([O-])c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc1 ZINC000000264383 304247366 /nfs/dbraw/zinc/24/73/66/304247366.db2.gz UCJZOPGTBSDHOE-VXGBXAGGSA-N -2 0 289.287 1.990 50 0 CDAARL O=C([O-])CC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000001555607 169712859 /nfs/dbraw/zinc/71/28/59/169712859.db2.gz PVFCXMDXBIEMQG-JTQLQIEISA-N -2 0 281.264 1.231 50 0 in-vitro CDAARL COc1cccc(C(=O)[C@@H](CCC(=O)[O-])CC(=O)[O-])c1 ZINC000002143641 169776704 /nfs/dbraw/zinc/77/67/04/169776704.db2.gz XEBLDFMSMGYJNV-JTQLQIEISA-N -2 0 280.276 1.834 50 0 CDAARL O=C([O-])CC[C@H](NC(=O)N1CCc2ccccc21)C(=O)[O-] ZINC000013550552 366482104 /nfs/dbraw/zinc/48/21/04/366482104.db2.gz GEKGPTAAAWWDNU-JTQLQIEISA-N -2 0 292.291 1.077 50 0 CDAARL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)[O-] ZINC000007974999 170311184 /nfs/dbraw/zinc/31/11/84/170311184.db2.gz SRQRKLWNQHQGJW-UHFFFAOYSA-N -2 0 264.256 1.630 50 0 CDAARL CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCc1cccc(C(=O)[O-])c1 ZINC000071284834 281468169 /nfs/dbraw/zinc/46/81/69/281468169.db2.gz AKZHNYUZCAGQKH-MNOVXSKESA-N -2 0 291.303 1.358 50 0 CDAARL CC(C)(C)OC(=O)N1C[C@@H](CC(=O)[O-])[C@H](CC(=O)[O-])C1 ZINC000096028526 358706394 /nfs/dbraw/zinc/70/63/94/358706394.db2.gz RIGIUTCJAUSCIB-RKDXNWHRSA-N -2 0 287.312 1.419 50 0 CDAARL C[C@H](CC(=O)[O-])CC(=O)Nc1ccccc1C(=O)[O-] ZINC000000206520 298310205 /nfs/dbraw/zinc/31/02/05/298310205.db2.gz BFXAOFUBLOCORQ-QMMMGPOBSA-N -2 0 265.265 1.824 50 0 CDAARL O=C([O-])CC[C@H]1CCCN(C(=O)c2ccncc2[O-])C1 ZINC000162791357 362787473 /nfs/dbraw/zinc/78/74/73/362787473.db2.gz BGOHHQSCSHXVDU-SNVBAGLBSA-N -2 0 278.308 1.504 50 0 CDAARL O=C([O-])/C(Br)=C(\Br)C(=O)[O-] ZINC000017061404 304023089 /nfs/dbraw/zinc/02/30/89/304023089.db2.gz PMNMPRXRQYSFRP-OWOJBTEDSA-N -2 0 273.864 1.157 50 0 CDAARL O=C([O-])c1cccc(NC(=O)c2nccnc2C(=O)[O-])c1 ZINC000000151540 355891633 /nfs/dbraw/zinc/89/16/33/355891633.db2.gz JYVSAVPLPABMBS-UHFFFAOYSA-N -2 0 287.231 1.125 50 0 CDAARL O=C([O-])C(C[C@@H]1COc2ccccc2O1)C(=O)[O-] ZINC000003644712 169905527 /nfs/dbraw/zinc/90/55/27/169905527.db2.gz LLURXEPIGQJFOJ-SSDOTTSWSA-N -2 0 252.222 1.002 50 0 biogenic CDAARL Cc1cc(-c2ccccc2)nn1[C@H](CC(=O)[O-])C(=O)[O-] ZINC000000238469 355898131 /nfs/dbraw/zinc/89/81/31/355898131.db2.gz DJYPOZAAIBPISO-GFCCVEGCSA-N -2 0 274.276 1.959 50 0 CDAARL C[C@H](CCC(=O)Nc1ccc(C(=O)[O-])cc1)C(=O)[O-] ZINC000003639725 360517608 /nfs/dbraw/zinc/51/76/08/360517608.db2.gz OQBLJPBRPDEKCI-MRVPVSSYSA-N -2 0 265.265 1.824 50 0 CDAARL COc1cccc(C(=O)[C@H](CCC(=O)[O-])CC(=O)[O-])c1 ZINC000002143643 391152764 /nfs/dbraw/zinc/15/27/64/391152764.db2.gz XEBLDFMSMGYJNV-SNVBAGLBSA-N -2 0 280.276 1.834 50 0 CDAARL COC(=O)C1=C([O-])c2sc(Cl)cc2S(=O)(=O)[N-]1 ZINC000100029882 290926609 /nfs/dbraw/zinc/92/66/09/290926609.db2.gz FWMLCQNJKRWJQC-UHFFFAOYSA-N -2 0 295.725 1.093 50 0 CDAARL O=C([O-])c1cccc(S(=O)(=O)NCC(F)(F)F)c1 ZINC000003887755 356011940 /nfs/dbraw/zinc/01/19/40/356011940.db2.gz HWLSXRKETRVKLM-UHFFFAOYSA-N -2 0 283.227 1.225 50 0 CDAARL Cc1ccc(C(=O)C[C@H](SCC(=O)[O-])C(=O)[O-])cc1 ZINC000028477063 356998064 /nfs/dbraw/zinc/99/80/64/356998064.db2.gz BZOJIMAYHOQLAJ-NSHDSACASA-N -2 0 282.317 1.839 50 0 CDAARL COc1cc(C)ccc1O/C(=C\C(=O)[O-])C(=O)[O-] ZINC000252490001 377687724 /nfs/dbraw/zinc/68/77/24/377687724.db2.gz KHCBCFHYDDQXBK-POHAHGRESA-N -2 0 252.222 1.436 50 0 CDAARL O=C([O-])c1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])cc1 ZINC000000264385 304247686 /nfs/dbraw/zinc/24/76/86/304247686.db2.gz UCJZOPGTBSDHOE-RYUDHWBXSA-N -2 0 289.287 1.990 50 0 CDAARL O=C([O-])c1cc(C(=O)[O-])n(Cc2ccccc2Cl)n1 ZINC000004856082 170031016 /nfs/dbraw/zinc/03/10/16/170031016.db2.gz DUFXLIZIBVXLGN-UHFFFAOYSA-N -2 0 280.667 1.981 50 0 in-vitro CDAARL O=C([O-])CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000002406205 355969154 /nfs/dbraw/zinc/96/91/54/355969154.db2.gz ZPXCXBRPCFSCHI-VIFPVBQESA-N -2 0 285.683 1.388 50 0 CDAARL CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)[O-] ZINC000003887280 356011796 /nfs/dbraw/zinc/01/17/96/356011796.db2.gz PQVVECYLSLMVBT-JTQLQIEISA-N -2 0 275.301 1.213 50 0 CDAARL O=C([O-])CC1(Nc2ncncc2C(=O)[O-])CCCCC1 ZINC000095389026 358692241 /nfs/dbraw/zinc/69/22/41/358692241.db2.gz WMIWBEKBDVRMSQ-UHFFFAOYSA-N -2 0 279.296 1.764 50 0 CDAARL C[C@@](CCC(=O)[O-])(NC(=O)Cc1ccccc1)C(=O)[O-] ZINC000002311217 373753673 /nfs/dbraw/zinc/75/36/73/373753673.db2.gz FOXPDUWEYCGXCE-AWEZNQCLSA-N -2 0 279.292 1.053 50 0 CDAARL O=C([O-])c1ccc(-n2[n-]c3c(c2=O)CCCC3)cc1 ZINC000003883943 304230996 /nfs/dbraw/zinc/23/09/96/304230996.db2.gz NKGWVBMCXMDXSY-UHFFFAOYSA-N -2 0 258.277 1.743 50 0 CDAARL CCOc1cc(/C=C/C(=O)[O-])ccc1OCC(=O)[O-] ZINC000013747082 170587849 /nfs/dbraw/zinc/58/78/49/170587849.db2.gz ZIRXJIPCUYSVDE-GQCTYLIASA-N -2 0 266.249 1.647 50 0 CDAARL CC(C)(C)OC(=O)N1C[C@H](C(=O)[O-])C[C@H](C(=O)[O-])C1 ZINC000059941515 358745861 /nfs/dbraw/zinc/74/58/61/358745861.db2.gz VACTVXMKHNDVTL-OCAPTIKFSA-N -2 0 273.285 1.029 50 0 CDAARL O=C([O-])[C@@H]1CS[C@H](C(=O)[O-])CC(c2ccccc2)=N1 ZINC000000187367 359276935 /nfs/dbraw/zinc/27/69/35/359276935.db2.gz CNFDHDGTMZDLAH-QWRGUYRKSA-N -2 0 279.317 1.519 50 0 biogenic CDAARL O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccnc2)c1 ZINC000016527320 170701265 /nfs/dbraw/zinc/70/12/65/170701265.db2.gz HEOWURQDWKQHAU-UHFFFAOYSA-N -2 0 278.289 1.581 50 0 CDAARL CN1c2ccccc2SC1=C(C(=O)[O-])C(=O)[O-] ZINC000000405721 290321074 /nfs/dbraw/zinc/32/10/74/290321074.db2.gz COJXFVZPWDEJGP-UHFFFAOYSA-N -2 0 251.263 1.609 50 0 CDAARL O=C([O-])C1(C(=O)[O-])CC2(C1)COC(c1ccccc1)OC2 ZINC000000041982 304028611 /nfs/dbraw/zinc/02/86/11/304028611.db2.gz INVAXDRIPADDGN-UHFFFAOYSA-N -2 0 292.287 1.668 50 0 CDAARL C[C@@H](Oc1ccc(O[C@H](C)C(=O)[O-])cc1)C(=O)[O-] ZINC000071777865 357780903 /nfs/dbraw/zinc/78/09/03/357780903.db2.gz SSGKBOVUWGMTBK-HTQZYQBOSA-N -2 0 254.238 1.390 50 0 CDAARL Cc1cccc(NC(=O)[C@H]2C[C@H]2C(=O)[O-])c1C(=O)[O-] ZINC000006317638 170191105 /nfs/dbraw/zinc/19/11/05/170191105.db2.gz KMRBDEMCKPDBNC-JGVFFNPUSA-N -2 0 263.249 1.352 50 0 CDAARL O=C(Oc1ccccc1P(=O)([O-])[O-])c1ccccc1 ZINC000009340550 170373064 /nfs/dbraw/zinc/37/30/64/170373064.db2.gz QMYBDHGSDHMAQO-UHFFFAOYSA-N -2 0 278.200 1.709 50 0 CDAARL CC(C)(C)OC(=O)N[C@@](C)(CCC(=O)[O-])C(=O)[O-] ZINC000038528755 174144385 /nfs/dbraw/zinc/14/43/85/174144385.db2.gz CSNNEGCYWCLURA-NSHDSACASA-N -2 0 261.274 1.219 50 0 CDAARL CC1(C)[C@H](C(=O)Nc2ccccc2C(=O)[O-])[C@@H]1C(=O)[O-] ZINC000061721675 281465750 /nfs/dbraw/zinc/46/57/50/281465750.db2.gz LQIJYEKRRQNNNT-VHSXEESVSA-N -2 0 277.276 1.680 50 0 CDAARL CC(C)C[C@H](CNC(=O)[C@@]1(C(=O)[O-])CC1(C)C)CC(=O)[O-] ZINC000585095648 482829777 /nfs/dbraw/zinc/82/97/77/482829777.db2.gz UDCQINYZECWDMZ-ZUZCIYMTSA-N -2 0 299.367 1.741 50 0 CDAARL O=C([O-])c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])cc1 ZINC000000264377 304247911 /nfs/dbraw/zinc/24/79/11/304247911.db2.gz UCJZOPGTBSDHOE-NWDGAFQWSA-N -2 0 289.287 1.990 50 0 CDAARL O=C([O-])c1cccc(-n2[n-]c3c(c2=O)CCCC3)c1 ZINC000003884296 304255205 /nfs/dbraw/zinc/25/52/05/304255205.db2.gz BUEKHNSAMPGZHI-UHFFFAOYSA-N -2 0 258.277 1.743 50 0 CDAARL Cc1cc2ccccn2c1C(=O)NP(=O)([O-])[O-] ZINC000003249600 342596206 /nfs/dbraw/zinc/59/62/06/342596206.db2.gz YITUNAKRLFKMPU-UHFFFAOYSA-N -2 0 254.182 1.070 50 0 CDAARL CCC[C@@H]1CN(c2cc(C(=O)[O-])ncn2)C[C@H]1C(=O)[O-] ZINC000092062294 180315440 /nfs/dbraw/zinc/31/54/40/180315440.db2.gz UGHQASCOXRVHEV-RKDXNWHRSA-N -2 0 279.296 1.112 50 0 CDAARL O=C([O-])c1ccc(NC(=O)c2cccnc2C(=O)[O-])cc1 ZINC000004649243 356039314 /nfs/dbraw/zinc/03/93/14/356039314.db2.gz BWOJRHLDNZDAJJ-UHFFFAOYSA-N -2 0 286.243 1.730 50 0 CDAARL O=C([O-])CC[C@H]1C(=O)CC[C@@]1(C(=O)[O-])c1ccccc1 ZINC000000201972 304061738 /nfs/dbraw/zinc/06/17/38/304061738.db2.gz IFPYQTYCIYUMRX-XHDPSFHLSA-N -2 0 276.288 1.853 50 0 CDAARL O=C([O-])c1ccccc1[C@@H]1N[C@H](C(=O)[O-])CS1 ZINC000004370947 304271665 /nfs/dbraw/zinc/27/16/65/304271665.db2.gz BBGKHXCXWMNFPK-DTWKUNHWSA-N -2 0 253.279 1.173 50 0 CDAARL O=C([O-])CCCCCOc1ccccc1P(=O)([O-])[O-] ZINC000009481812 170378142 /nfs/dbraw/zinc/37/81/42/170378142.db2.gz XYFBCIKNYCZJBL-UHFFFAOYSA-N -3 0 288.236 1.513 50 0 CDAARL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2ncccn2)c1 ZINC000021501309 171305403 /nfs/dbraw/zinc/30/54/03/171305403.db2.gz NPBYYDLOPIGJEK-UHFFFAOYSA-N -2 0 297.267 1.115 50 0 CDAARL O=C([O-])COc1ccc(S(=O)(=O)[O-])cc1Cl ZINC000003160914 345999908 /nfs/dbraw/zinc/99/99/08/345999908.db2.gz ICOSBOZDDWDIMC-UHFFFAOYSA-N -2 0 266.658 1.050 50 0 CDAARL COCCn1c(=O)c2ccc(C(=O)[O-])cc2[n-]c1=S ZINC000002969717 356117161 /nfs/dbraw/zinc/11/71/61/356117161.db2.gz VKQMTYJOEYKXRW-UHFFFAOYSA-N -2 0 280.305 1.404 50 0 CDAARL Nc1ccc(-c2ccc(N)cc2C(=O)[O-])c(C(=O)[O-])c1 ZINC000004202493 367346044 /nfs/dbraw/zinc/34/60/44/367346044.db2.gz MKHDOBRSMHTMOK-UHFFFAOYSA-N -2 0 272.260 1.914 50 0 CDAARL O=C([O-])c1ccc(Br)c([S@@](=O)[O-])c1 ZINC000165748680 539075835 /nfs/dbraw/zinc/07/58/35/539075835.db2.gz AKLGSGDPQJTCGQ-UHFFFAOYSA-N -2 0 265.084 1.728 50 0 CDAARL O=C([O-])C1(C(=O)[O-])CC(OCc2ccccc2)C1 ZINC000032297710 356777210 /nfs/dbraw/zinc/77/72/10/356777210.db2.gz LYRCCQROQBVCRV-UHFFFAOYSA-N -2 0 250.250 1.521 50 0 CDAARL C[C@H](Oc1ccc(O[C@@H](C)C(=O)[O-])cc1)C(=O)[O-] ZINC000071777863 357781002 /nfs/dbraw/zinc/78/10/02/357781002.db2.gz SSGKBOVUWGMTBK-YUMQZZPRSA-N -2 0 254.238 1.390 50 0 CDAARL CC(C)[C@H](CC(=O)[O-])NC(=O)c1cc(O)cc(C(=O)[O-])c1 ZINC000426534443 360680964 /nfs/dbraw/zinc/68/09/64/360680964.db2.gz KJWSHMIZNJZLBQ-NSHDSACASA-N -3 0 295.291 1.320 50 0 CDAARL COc1cc(C(=O)[O-])cc(C(=O)N[C@H](C(=O)[O-])C(C)C)c1 ZINC000426387209 360662425 /nfs/dbraw/zinc/66/24/25/360662425.db2.gz DKTRRRQSLUOMPI-NSHDSACASA-N -2 0 295.291 1.232 50 0 CDAARL CC(C)[C@@H](NC(=O)Nc1ccc(C(=O)[O-])cc1)C(=O)[O-] ZINC000006364934 345994221 /nfs/dbraw/zinc/99/42/21/345994221.db2.gz HHPQJHVLMRJOLX-SNVBAGLBSA-N -2 0 280.280 1.616 50 0 CDAARL O=C(N=c1[n-]nc2ccccn21)c1cc(-c2ccco2)[nH]n1 ZINC000030691591 356751931 /nfs/dbraw/zinc/75/19/31/356751931.db2.gz YQRNBNUAEUQZED-UHFFFAOYSA-N -2 0 294.274 1.387 50 0 CDAARL CC(C)(C)OC(=O)N1CC[C@H](C(C(=O)[O-])C(=O)[O-])C1 ZINC000113626751 390552256 /nfs/dbraw/zinc/55/22/56/390552256.db2.gz YVURRNSWNKXGGT-ZETCQYMHSA-N -2 0 273.285 1.029 50 0 CDAARL O=C([O-])c1cc([S@](=O)[O-])ccc1Br ZINC000306992818 538363169 /nfs/dbraw/zinc/36/31/69/538363169.db2.gz XLHPQYZGRREVEP-UHFFFAOYSA-N -2 0 265.084 1.728 50 0 CDAARL O=C([O-])CCCCCCCCC(=O)NCC(=O)[O-] ZINC000205521083 1174152814 /nfs/dbraw/zinc/15/28/14/1174152814.db2.gz VQSDLNWYRNYTJE-UHFFFAOYSA-N -2 0 259.302 1.393 50 0 CDAARL C[C@]1(C(=O)[O-])CCCN1C(=O)c1ccc(C(=O)[O-])cc1 ZINC000585135050 342215869 /nfs/dbraw/zinc/21/58/69/342215869.db2.gz VNILDGCSCPCLKY-CQSZACIVSA-N -2 0 277.276 1.464 50 0 CDAARL O=[PH]([O-])CCP(CC[P@@H](=O)[O-])c1ccccc1 ZINC000013750594 356356202 /nfs/dbraw/zinc/35/62/02/356356202.db2.gz INKQRWNXCZULOV-UHFFFAOYSA-N -2 0 294.164 1.728 50 0 CDAARL Cn1cc(C(=O)c2ccccc2C(=O)[O-])cc1C(=O)[O-] ZINC000000170440 169562584 /nfs/dbraw/zinc/56/25/84/169562584.db2.gz FMHPKFIOWAEFAT-UHFFFAOYSA-N -2 0 273.244 1.653 50 0 CDAARL O=C([O-])CC[C@@H]1C(=O)CC[C@@]1(C(=O)[O-])c1ccccc1 ZINC000000201964 169572852 /nfs/dbraw/zinc/57/28/52/169572852.db2.gz IFPYQTYCIYUMRX-IAQYHMDHSA-N -2 0 276.288 1.853 50 0 CDAARL COc1ccc(C[C@@H](C(=O)[O-])[C@H](C)C(=O)[O-])cc1 ZINC000005368325 295135636 /nfs/dbraw/zinc/13/56/36/295135636.db2.gz NPRHTWLQMBOOEJ-GZMMTYOYSA-N -2 0 252.266 1.659 50 0 biogenic CDAARL C[C@H](C(=O)[O-])n1c(=O)c2ccccc2[n-]c1=S ZINC000004218191 298219136 /nfs/dbraw/zinc/21/91/36/298219136.db2.gz ULXFFSMPYTVYQY-ZCFIWIBFSA-N -2 0 250.279 1.331 50 0 CDAARL CC(C)(C)OC(=O)N=c1[n-]c(C(=O)C(=O)[O-])cs1 ZINC000034384237 342445705 /nfs/dbraw/zinc/44/57/05/342445705.db2.gz LDTMNHIZDFDFFY-UHFFFAOYSA-N -2 0 272.282 1.757 50 0 CDAARL O=C([O-])c1cc(Br)c(C(=O)[O-])cc1F ZINC000049588128 304220895 /nfs/dbraw/zinc/22/08/95/304220895.db2.gz NOWJAVVCARLMRF-UHFFFAOYSA-N -2 0 263.018 1.985 50 0 CDAARL CC(=O)N(c1ccccc1C(=O)[O-])[C@@H](C)C(=O)[O-] ZINC000028294230 171555667 /nfs/dbraw/zinc/55/56/67/171555667.db2.gz HJTRRNQYNOWVKS-ZETCQYMHSA-N -2 0 251.238 1.211 50 0 CDAARL CC(C)C[C@H](CNC(=O)C1(C(=O)[O-])CC1)CC(=O)[O-] ZINC000585095659 482829829 /nfs/dbraw/zinc/82/98/29/482829829.db2.gz ZVESBNFUGSMSEC-VIFPVBQESA-N -2 0 271.313 1.104 50 0 CDAARL C[C@H](CCC(=O)Nc1ccccc1C(=O)[O-])C(=O)[O-] ZINC000003639722 375769849 /nfs/dbraw/zinc/76/98/49/375769849.db2.gz YONFBNUUYQSCCA-MRVPVSSYSA-N -2 0 265.265 1.824 50 0 CDAARL O=C([O-])c1ccc2c3c(ccc(C(=O)[O-])c13)C(=O)NC2=O ZINC000003099348 304254242 /nfs/dbraw/zinc/25/42/42/304254242.db2.gz NFOKRVXFAWSKMU-UHFFFAOYSA-N -2 0 285.211 1.695 50 0 CDAARL O=C([O-])C[C@H](CC(=O)c1ccc(O)cc1)C(=O)[O-] ZINC000045068939 328754592 /nfs/dbraw/zinc/75/45/92/328754592.db2.gz CTKSEGYWZZHEPS-QMMMGPOBSA-N -2 0 252.222 1.141 50 0 CDAARL O=C([O-])COc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000034472979 356815648 /nfs/dbraw/zinc/81/56/48/356815648.db2.gz SXAASESEPRXRTR-SECBINFHSA-N -2 0 281.289 1.044 50 0 CDAARL O=C([O-])C[C@H](SCC(=O)Nc1ccccc1)C(=O)[O-] ZINC000003534505 304082265 /nfs/dbraw/zinc/08/22/65/304082265.db2.gz KFWWYZRSCMOOJW-VIFPVBQESA-N -2 0 283.305 1.286 50 0 CDAARL O=C([O-])[C@@H]1C2CCC(Br)(CC2)[C@@H]1C(=O)[O-] ZINC000003128036 304097393 /nfs/dbraw/zinc/09/73/93/304097393.db2.gz UBYOBZLYTYDIOS-PTBZLCQFSA-N -2 0 277.114 1.726 50 0 CDAARL O=C([O-])CCCc1ccc(C(=NO)C(=O)[O-])s1 ZINC000252630105 369518308 /nfs/dbraw/zinc/51/83/08/369518308.db2.gz UURQCMJHJYSYOM-UHFFFAOYSA-N -2 0 257.267 1.418 50 0 CDAARL O=C([O-])[C@@H]1CS[C@@H](C(=O)[O-])CC(c2ccccc2)=N1 ZINC000000187362 169568400 /nfs/dbraw/zinc/56/84/00/169568400.db2.gz CNFDHDGTMZDLAH-WDEREUQCSA-N -2 0 279.317 1.519 50 0 biogenic CDAARL COc1cc(C(=O)[O-])cc(Cl)c1OCC(=O)[O-] ZINC000002886325 169841529 /nfs/dbraw/zinc/84/15/29/169841529.db2.gz LKXKBPMKWASUNB-UHFFFAOYSA-N -2 0 260.629 1.510 50 0 CDAARL O=C([O-])CCCC(=O)Nc1ccccc1C(=O)[O-] ZINC000000406637 355909715 /nfs/dbraw/zinc/90/97/15/355909715.db2.gz KDYBAVAICHZOBX-UHFFFAOYSA-N -2 0 251.238 1.578 50 0 CDAARL CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)Nc1cncc(C(=O)[O-])c1 ZINC000071288259 364554263 /nfs/dbraw/zinc/55/42/63/364554263.db2.gz XDKOCIZHJPPZRE-BDAKNGLRSA-N -2 0 278.264 1.075 50 0 CDAARL Cc1cc(-c2ccccc2)nn1[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000000238464 169583538 /nfs/dbraw/zinc/58/35/38/169583538.db2.gz DJYPOZAAIBPISO-LBPRGKRZSA-N -2 0 274.276 1.959 50 0 CDAARL O=C([O-])c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])cc1 ZINC000000264387 304247464 /nfs/dbraw/zinc/24/74/64/304247464.db2.gz UCJZOPGTBSDHOE-NEPJUHHUSA-N -2 0 289.287 1.990 50 0 CDAARL O=C([O-])c1ccc([C@@H]2N[C@H](C(=O)[O-])CS2)cc1 ZINC000055174672 304250819 /nfs/dbraw/zinc/25/08/19/304250819.db2.gz BZUHOQLPEZFHFV-DTWKUNHWSA-N -2 0 253.279 1.173 50 0 CDAARL O=C([O-])c1cccc(I)c1C(=O)[O-] ZINC000000134942 304260710 /nfs/dbraw/zinc/26/07/10/304260710.db2.gz HNPVERUJGFNNRV-UHFFFAOYSA-N -2 0 292.028 1.688 50 0 CDAARL Cc1cc(SCC(=O)[O-])nc(SCC(=O)[O-])n1 ZINC000002578555 355976177 /nfs/dbraw/zinc/97/61/77/355976177.db2.gz KIIVQAMSFDUPML-UHFFFAOYSA-N -2 0 274.323 1.138 50 0 CDAARL O=C([O-])C(Cc1ccccc1Br)C(=O)[O-] ZINC000002505286 355971852 /nfs/dbraw/zinc/97/18/52/355971852.db2.gz VCSBDMWPFZZEHM-UHFFFAOYSA-N -2 0 273.082 1.777 50 0 CDAARL O=C([O-])[C@H](Sc1nncc(=O)[n-]1)c1ccccc1 ZINC000012954589 356333093 /nfs/dbraw/zinc/33/30/93/356333093.db2.gz BYYBYYHXONLDGB-SECBINFHSA-N -2 0 263.278 1.495 50 0 CDAARL CCN(CC)[P@](=O)(O)[N-]S(=O)(=O)c1ccccc1 ZINC000000067602 358146254 /nfs/dbraw/zinc/14/62/54/358146254.db2.gz VXIWVEJGTZAEPU-UHFFFAOYSA-N -2 0 292.297 1.407 50 0 CDAARL O=C([O-])c1cncnc1N[C@H](C(=O)[O-])c1ccccc1 ZINC000095374999 358688599 /nfs/dbraw/zinc/68/85/99/358688599.db2.gz SKEJKDOMADAPOM-JTQLQIEISA-N -2 0 273.248 1.413 50 0 CDAARL CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)Nc1cncc(C(=O)[O-])c1 ZINC000071288255 281435773 /nfs/dbraw/zinc/43/57/73/281435773.db2.gz XDKOCIZHJPPZRE-RKDXNWHRSA-N -2 0 278.264 1.075 50 0 CDAARL CC(C)CCc1cc(C(=O)[O-])[nH]c2nc(=O)[n-]c(=O)c1-2 ZINC000079124023 358061147 /nfs/dbraw/zinc/06/11/47/358061147.db2.gz ZJHRENRTZGLMDJ-UHFFFAOYSA-N -2 0 277.280 1.311 50 0 biogenic CDAARL O=C([O-])[C@@]1(Cl)C(Cl)=C(Cl)[C@]1(Cl)C(=O)[O-] ZINC000002518906 304163319 /nfs/dbraw/zinc/16/33/19/304163319.db2.gz INNWMPOVQLXWJE-WDSKDSINSA-N -2 0 279.890 1.814 50 0 CDAARL Cc1nn([C@H](CC(=O)[O-])C(=O)[O-])c(C)c1Br ZINC000000185058 169567478 /nfs/dbraw/zinc/56/74/78/169567478.db2.gz BOSYIMSPNWXYOX-ZCFIWIBFSA-N -2 0 291.101 1.363 50 0 CDAARL COc1cc(Cl)cc(C(=O)[O-])c1OCC(=O)[O-] ZINC000005063774 170063227 /nfs/dbraw/zinc/06/32/27/170063227.db2.gz FSBSHZFWBIJTEA-UHFFFAOYSA-N -2 0 260.629 1.510 50 0 CDAARL CN(C)c1nsc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)n1 ZINC000534664673 328344723 /nfs/dbraw/zinc/34/47/23/328344723.db2.gz ZCAODEGHBAJILG-UHFFFAOYSA-N -2 0 293.304 1.668 50 0 CDAARL COc1cc(Cl)c([S@@](=O)[O-])cc1C(=O)[O-] ZINC000038954730 539145758 /nfs/dbraw/zinc/14/57/58/539145758.db2.gz RIDFMYMOCJTZRF-UHFFFAOYSA-N -2 0 250.659 1.627 50 0 CDAARL O=C([O-])c1nnn(Cc2cccc(Cl)c2)c1C(=O)[O-] ZINC000002693364 355979269 /nfs/dbraw/zinc/97/92/69/355979269.db2.gz WBCYXHCYSVKPTJ-UHFFFAOYSA-N -2 0 281.655 1.376 50 0 CDAARL O=C([O-])CCN(CCC(=O)[O-])c1ccccc1O ZINC000001750818 355950705 /nfs/dbraw/zinc/95/07/05/355950705.db2.gz WJZFWBLXSVKSEY-UHFFFAOYSA-N -2 0 253.254 1.148 50 0 CDAARL O=C([O-])C(CCCOCc1ccccc1)C(=O)[O-] ZINC000071771010 356920019 /nfs/dbraw/zinc/92/00/19/356920019.db2.gz QXYSJXAWSKJNAK-UHFFFAOYSA-N -2 0 252.266 1.769 50 0 CDAARL COc1cc(CCC(=O)[O-])c(OC)cc1CCC(=O)[O-] ZINC000000393047 367501845 /nfs/dbraw/zinc/50/18/45/367501845.db2.gz WTAOZPNHCQMGGI-UHFFFAOYSA-N -2 0 282.292 1.738 50 0 CDAARL COc1cc2c(cc1S(=O)(=O)[O-])oc(C)c2C(=O)[O-] ZINC000001811739 376044422 /nfs/dbraw/zinc/04/44/22/376044422.db2.gz NGWRXJLGPCUBKE-UHFFFAOYSA-N -2 0 286.261 1.695 50 0 biogenic CDAARL O=C([O-])c1ccccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)[O-] ZINC000000191377 304270298 /nfs/dbraw/zinc/27/02/98/304270298.db2.gz FJNRILQBTDQAJE-NXEZZACHSA-N -2 0 289.287 1.990 50 0 CDAARL O=S(=O)([O-])c1ccc2ccc(S(=O)(=O)[O-])cc2c1 ZINC000001700072 169744924 /nfs/dbraw/zinc/74/49/24/169744924.db2.gz VILFVXYKHXVYAB-UHFFFAOYSA-N -2 0 288.302 1.333 50 0 in-vitro CDAARL O=C([O-])c1coc(CNC(=O)c2cocc2C(=O)[O-])c1 ZINC000022242187 171381812 /nfs/dbraw/zinc/38/18/12/171381812.db2.gz UNAHGERRWYPADL-UHFFFAOYSA-N -2 0 279.204 1.199 50 0 CDAARL O=C([O-])C1(O)CCN(C(=O)c2ccc([O-])c(Cl)c2)CC1 ZINC000071745282 176258061 /nfs/dbraw/zinc/25/80/61/176258061.db2.gz PSXILMSFBFFWRW-UHFFFAOYSA-N -2 0 299.710 1.097 50 0 CDAARL CC(C)[C@@H](NC(=O)Nc1ccccc1C(=O)[O-])C(=O)[O-] ZINC000026771585 356699523 /nfs/dbraw/zinc/69/95/23/356699523.db2.gz OAASKAREXXLWCM-SNVBAGLBSA-N -2 0 280.280 1.616 50 0 CDAARL O=C([O-])[C@@H]1CS[C@H](c2cc([N+](=O)[O-])ccc2[O-])N1 ZINC000003142476 359030917 /nfs/dbraw/zinc/03/09/17/359030917.db2.gz TZJCMKIXSJZDAR-IONNQARKSA-N -2 0 270.266 1.089 50 0 CDAARL Cn1ncc(C(=O)[O-])c1C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000012397522 359747898 /nfs/dbraw/zinc/74/78/98/359747898.db2.gz CFSOYRMMHVVTAA-UHFFFAOYSA-N -2 0 289.247 1.069 50 0 CDAARL O=C([O-])CC[P@@](=O)([O-])C1Cc2ccccc2C1 ZINC000002429186 374455331 /nfs/dbraw/zinc/45/53/31/374455331.db2.gz XSEFANKQHGOTOG-UHFFFAOYSA-N -2 0 254.222 1.899 50 0 CDAARL O=C([O-])CCCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000000174725 169564305 /nfs/dbraw/zinc/56/43/05/169564305.db2.gz CEFSDBCGVOXJHW-UHFFFAOYSA-N -2 0 251.238 1.578 50 0 CDAARL CCO[C@@]12C=C[C@@](OCC)(CC1)[C@H](C(=O)[O-])[C@@H]2C(=O)[O-] ZINC000043167967 286421437 /nfs/dbraw/zinc/42/14/37/286421437.db2.gz GNYKZCWECLDKMM-DHPDLVEQSA-N -2 0 284.308 1.302 50 0 CDAARL O=S(=O)([O-])c1cccc2c1cccc2S(=O)(=O)[O-] ZINC000001605332 304768760 /nfs/dbraw/zinc/76/87/60/304768760.db2.gz XTEGVFVZDVNBPF-UHFFFAOYSA-N -2 0 288.302 1.333 50 0 in-man CDAARL O=C([O-])C[C@@H](CC(=O)c1ccc(O)cc1)C(=O)[O-] ZINC000045068942 328754605 /nfs/dbraw/zinc/75/46/05/328754605.db2.gz CTKSEGYWZZHEPS-MRVPVSSYSA-N -2 0 252.222 1.141 50 0 CDAARL CC(C)C[C@H](CNC(=O)[C@]1(C(=O)[O-])CC1(C)C)CC(=O)[O-] ZINC000585095647 482829974 /nfs/dbraw/zinc/82/99/74/482829974.db2.gz UDCQINYZECWDMZ-BONVTDFDSA-N -2 0 299.367 1.741 50 0 CDAARL CC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)[O-] ZINC000003887281 356012043 /nfs/dbraw/zinc/01/20/43/356012043.db2.gz PQVVECYLSLMVBT-SNVBAGLBSA-N -2 0 275.301 1.213 50 0 CDAARL O=C([O-])CSCC(=O)Nc1cccc(F)c1C(=O)[O-] ZINC000000118174 304072594 /nfs/dbraw/zinc/07/25/94/304072594.db2.gz DJMXIBYXMXABIJ-UHFFFAOYSA-N -2 0 287.268 1.280 50 0 CDAARL O=C([O-])c1[n-]n(-c2ccc(Cl)cc2)c(=O)c1CCO ZINC000038342256 174139987 /nfs/dbraw/zinc/13/99/87/174139987.db2.gz SPJLANAYHGFDJS-UHFFFAOYSA-N -2 0 282.683 1.052 50 0 CDAARL CC(C)[C@H](C(=O)[O-])n1c(=O)c2ccccc2[n-]c1=S ZINC000006588726 280189851 /nfs/dbraw/zinc/18/98/51/280189851.db2.gz JDVLHXBAGNDVMX-SNVBAGLBSA-N -2 0 278.333 1.967 50 0 CDAARL NC(=O)C(CCC(=O)[O-])(CCC(=O)[O-])c1ccccc1 ZINC000071771449 303234953 /nfs/dbraw/zinc/23/49/53/303234953.db2.gz WUBHHWPKUJDQBM-UHFFFAOYSA-N -2 0 279.292 1.139 50 0 CDAARL O=C([O-])C[C@H]1[C@@H]2C[C@H]3[C@@H]4[C@H]5[C@H]([C@@H]42)[C@H]1C[C@H]5[C@@H]3CC(=O)[O-] ZINC000257357092 363685525 /nfs/dbraw/zinc/68/55/25/363685525.db2.gz LYTPPZLDGPSXGB-ROEAQCKCSA-N -2 0 276.332 1.946 50 0 CDAARL Cc1[n-]n2c(nc(C)c(CC(=O)[O-])c2=O)c1-c1ccccc1 ZINC000049538560 175486496 /nfs/dbraw/zinc/48/64/96/175486496.db2.gz FMMQLXYTDXRGHL-UHFFFAOYSA-N -2 0 297.314 1.934 50 0 CDAARL Cc1csc(N(CCC(=O)[O-])CCC(=O)[O-])n1 ZINC000004529908 302423971 /nfs/dbraw/zinc/42/39/71/302423971.db2.gz TXFVSAZJQCAPAW-UHFFFAOYSA-N -2 0 258.299 1.207 50 0 CDAARL C[C@@H](CC(=O)[O-])CC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000000206523 295831242 /nfs/dbraw/zinc/83/12/42/295831242.db2.gz LEYSDBSGLBYLMJ-MRVPVSSYSA-N -2 0 265.265 1.824 50 0 CDAARL CCC(=O)N(CC(=O)[O-])c1ccccc1C(=O)[O-] ZINC000005614518 356057613 /nfs/dbraw/zinc/05/76/13/356057613.db2.gz HMLNYZVBRVUYTH-UHFFFAOYSA-N -2 0 251.238 1.212 50 0 CDAARL Cc1ccc(C(=O)[O-])cc1-c1cnc(C(=O)[O-])nc1 ZINC000675069504 539085068 /nfs/dbraw/zinc/08/50/68/539085068.db2.gz HSJIOEVAGAJONK-UHFFFAOYSA-N -2 0 258.233 1.848 50 0 CDAARL CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)NCc1cccc(C(=O)[O-])c1 ZINC000071284833 176109318 /nfs/dbraw/zinc/10/93/18/176109318.db2.gz AKZHNYUZCAGQKH-QWRGUYRKSA-N -2 0 291.303 1.358 50 0 CDAARL CC(C)c1cc(C(=O)[O-])[nH]c2nc(=S)[n-]c(=O)c1-2 ZINC000095097253 280583877 /nfs/dbraw/zinc/58/38/77/280583877.db2.gz VHGRIPPAOMNUBH-UHFFFAOYSA-N -2 0 265.294 1.428 50 0 CDAARL O=C([O-])c1cccc(N[C@H]2SC(=O)[N-]C2=O)c1 ZINC000001137136 356813945 /nfs/dbraw/zinc/81/39/45/356813945.db2.gz PYVHPOUTSVJAFG-QMMMGPOBSA-N -2 0 252.251 1.106 50 0 CDAARL O=C([O-])[C@]1(Cl)C(Cl)=C(Cl)[C@]1(Cl)C(=O)[O-] ZINC000006691773 304213297 /nfs/dbraw/zinc/21/32/97/304213297.db2.gz INNWMPOVQLXWJE-OLQVQODUSA-N -2 0 279.890 1.814 50 0 CDAARL O=C([O-])c1ccc(C(=O)[O-])c(I)c1 ZINC000005426956 304239821 /nfs/dbraw/zinc/23/98/21/304239821.db2.gz LUZKKRPROWYBLR-UHFFFAOYSA-N -2 0 292.028 1.688 50 0 CDAARL CCO[C@@]12C=C[C@@](OCC)(CC1)[C@H](C(=O)[O-])[C@H]2C(=O)[O-] ZINC000248377403 286421448 /nfs/dbraw/zinc/42/14/48/286421448.db2.gz GNYKZCWECLDKMM-TXFQPVFDSA-N -2 0 284.308 1.302 50 0 CDAARL CC(C)(C)OCCn1cnc(C(=O)[O-])c1C(=O)[O-] ZINC000498050522 332663409 /nfs/dbraw/zinc/66/34/09/332663409.db2.gz KJNVQMBOMKUHEC-UHFFFAOYSA-N -2 0 256.258 1.095 50 0 CDAARL O=C([O-])c1ccccc1C(=O)NC1CCC(C(=O)[O-])CC1 ZINC000013846848 356360701 /nfs/dbraw/zinc/36/07/01/356360701.db2.gz KUGKPGXFFBAUQU-UHFFFAOYSA-N -2 0 291.303 1.758 50 0 CDAARL O=C([O-])c1ccc([C@H]2N[C@@H](C(=O)[O-])CS2)cc1 ZINC000055174681 374269279 /nfs/dbraw/zinc/26/92/79/374269279.db2.gz BZUHOQLPEZFHFV-BDAKNGLRSA-N -2 0 253.279 1.173 50 0 CDAARL O=C([O-])CC[C@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O ZINC000072226805 176343143 /nfs/dbraw/zinc/34/31/43/176343143.db2.gz CARHCHZBVAYUBP-SECBINFHSA-N -2 0 289.316 1.219 50 0 CDAARL Cc1cc(NCc2nnn[n-]2)nc(-c2ccccc2[O-])n1 ZINC000091575470 180197307 /nfs/dbraw/zinc/19/73/07/180197307.db2.gz WYWVEMOXCOICPL-UHFFFAOYSA-N -2 0 283.295 1.283 50 0 CDAARL C[C@H](CCCC1C(=O)NC(=S)N=C1[O-])C(=O)[O-] ZINC000019862296 348745425 /nfs/dbraw/zinc/74/54/25/348745425.db2.gz MGLCTCABVCLEJK-RXMQYKEDSA-N -3 0 258.299 1.594 50 0 CDAARL O=C([O-])CCC(CCC(=O)[O-])(C(=O)[O-])c1ccccc1 ZINC000001593285 304045590 /nfs/dbraw/zinc/04/55/90/304045590.db2.gz ALQUEZJBMOSAEH-UHFFFAOYSA-N -3 0 280.276 1.739 50 0 CDAARL O=C([O-])CCCC(=O)Nc1cccc(F)c1C(=O)[O-] ZINC000000118178 355888549 /nfs/dbraw/zinc/88/85/49/355888549.db2.gz MGUFJKBIEYDWLI-UHFFFAOYSA-N -2 0 269.228 1.717 50 0 CDAARL Nc1cc(-c2cccc(N)c2C(=O)[O-])ccc1C(=O)[O-] ZINC000005200412 363510547 /nfs/dbraw/zinc/51/05/47/363510547.db2.gz QZZNDWGCUFSPKQ-UHFFFAOYSA-N -2 0 272.260 1.914 50 0 CDAARL Nc1ccc(Cc2ccc(C(=O)[O-])c(N)c2)cc1C(=O)[O-] ZINC000000518730 366491896 /nfs/dbraw/zinc/49/18/96/366491896.db2.gz JENMTGAOHMLDLL-UHFFFAOYSA-N -2 0 286.287 1.838 50 0 biogenic CDAARL O=C([O-])C[C@H](SCc1ccc(C(=O)[O-])o1)C(=O)[O-] ZINC000001762247 304082227 /nfs/dbraw/zinc/08/22/27/304082227.db2.gz LJSUXXALKUGQCR-ZETCQYMHSA-N -3 0 274.250 1.139 50 0 CDAARL CC(C)CN(CC(=O)[O-])C(=O)c1cc(O)ccc1F ZINC000426373611 360660090 /nfs/dbraw/zinc/66/00/90/360660090.db2.gz LSIMMEFUSRDOLC-UHFFFAOYSA-N -2 0 269.272 1.714 50 0 CDAARL O=C([O-])CCC(=NNC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000254404318 374756651 /nfs/dbraw/zinc/75/66/51/374756651.db2.gz QCEHEPLIOUBPFB-UHFFFAOYSA-N -2 0 298.682 1.375 50 0 CDAARL CCOC(=O)c1ccc(NC(=O)NP(=O)([O-])[O-])cc1 ZINC000028294739 375239055 /nfs/dbraw/zinc/23/90/55/375239055.db2.gz YYJMGBBNYAOMPB-UHFFFAOYSA-N -2 0 288.196 1.078 50 0 CDAARL O=C([O-])c1csc([N-]S(=O)(=O)c2ccccc2)n1 ZINC000020332627 304282340 /nfs/dbraw/zinc/28/23/40/304282340.db2.gz FMZKHTLBYJROKT-UHFFFAOYSA-N -2 0 284.318 1.642 50 0 CDAARL CC(C)(C)OC(=O)N=c1[n-]nc(CC(=O)[O-])s1 ZINC000097743302 526496542 /nfs/dbraw/zinc/49/65/42/526496542.db2.gz DHNSMFXWJCTXBY-UHFFFAOYSA-N -2 0 259.287 1.512 50 0 CDAARL Cc1ccc(CC[P@](=O)([O-])CCC(=O)[O-])cn1 ZINC000000196457 355895591 /nfs/dbraw/zinc/89/55/91/355895591.db2.gz GRUXIHAQIOQXMS-UHFFFAOYSA-N -2 0 257.226 1.678 50 0 CDAARL O=C([O-])C(Cc1ccc(Br)cc1)C(=O)[O-] ZINC000002505336 355971760 /nfs/dbraw/zinc/97/17/60/355971760.db2.gz DIBILFWSEHZMDI-UHFFFAOYSA-N -2 0 273.082 1.777 50 0 CDAARL O=C([O-])[C@@H]1CS[C@@H](c2ccc(O)c(Cl)c2)N1 ZINC000011766323 356278637 /nfs/dbraw/zinc/27/86/37/356278637.db2.gz CJAPWNWFLYPMDO-CBAPKCEASA-N -2 0 259.714 1.834 50 0 CDAARL O=C([O-])Cc1cc(=O)oc2cc([O-])c(Cl)cc12 ZINC000001628625 304088310 /nfs/dbraw/zinc/08/83/10/304088310.db2.gz WJZFYWJXEWRWAG-UHFFFAOYSA-N -2 0 254.625 1.779 50 0 CDAARL O=C([O-])c1cc(-c2ccccc2)c2c(=O)[n-]c(=S)nc-2[nH]1 ZINC000053944208 304219298 /nfs/dbraw/zinc/21/92/98/304219298.db2.gz WLYPVDRAAIOTMC-UHFFFAOYSA-N -2 0 299.311 1.972 50 0 CDAARL O=C([O-])c1cccc(C(=O)[O-])c1I ZINC000001559267 304258585 /nfs/dbraw/zinc/25/85/85/304258585.db2.gz PBIDRTDEJPAXHY-UHFFFAOYSA-N -2 0 292.028 1.688 50 0 CDAARL O=C([O-])c1cnn2c1nc(-c1cccs1)cc2C(=O)[O-] ZINC000020605533 304280229 /nfs/dbraw/zinc/28/02/29/304280229.db2.gz JHUKTJGOFPPZDR-UHFFFAOYSA-N -2 0 289.272 1.854 50 0 CDAARL O=C([O-])CCOc1ccc(OCCC(=O)[O-])cc1 ZINC000071772808 390618892 /nfs/dbraw/zinc/61/88/92/390618892.db2.gz JWUFQAFAHGWDCJ-UHFFFAOYSA-N -2 0 254.238 1.394 50 0 CDAARL CCCC[C@H](CCCc1c([O-])[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000005591142 282948056 /nfs/dbraw/zinc/94/80/56/282948056.db2.gz PDOCFQKZAQUNGN-MRVPVSSYSA-N -2 0 284.312 1.807 50 0 CDAARL O=C([O-])Cc1c(C(=O)[O-])nc2ccccc2c1C(=O)[O-] ZINC000000083613 304087974 /nfs/dbraw/zinc/08/79/74/304087974.db2.gz VUMDLYLTOUWNMS-UHFFFAOYSA-N -3 0 275.216 1.258 50 0 CDAARL O=C([O-])c1ccc(NC(=O)C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000006926302 170255884 /nfs/dbraw/zinc/25/58/84/170255884.db2.gz YKMDEODOBUIMAW-QMMMGPOBSA-N -2 0 294.288 1.905 50 0 CDAARL O=C([O-])c1ccc(NC(=O)c2ncccc2C(=O)[O-])cc1 ZINC000009694250 170384466 /nfs/dbraw/zinc/38/44/66/170384466.db2.gz YAVBHPLGBQICOB-UHFFFAOYSA-N -2 0 286.243 1.730 50 0 CDAARL CC(C)[C@H]([N-]S(=O)(=O)c1c(F)cccc1F)C(=O)[O-] ZINC000037406048 173181729 /nfs/dbraw/zinc/18/17/29/173181729.db2.gz PWJKNXONDMMVEM-VIFPVBQESA-N -2 0 293.291 1.352 50 0 CDAARL C[C@@]1(C(=O)[O-])C[C@](C)(C(=O)[O-])C[C@](C)(C(=O)[O-])C1 ZINC000100054480 297883956 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C[C@@H](CN(C)C(=O)C1(C(=O)[O-])CCCCC1)C(=O)[O-] ZINC000888098453 617761169 /nfs/dbraw/zinc/76/11/69/617761169.db2.gz IUXFBPATYHPBMK-VIFPVBQESA-N -2 0 271.313 1.201 50 0 CDAARL O=S(=O)([O-])c1ccc2c(cccc2S(=O)(=O)[O-])c1 ZINC000001995245 355957450 /nfs/dbraw/zinc/95/74/50/355957450.db2.gz HEWDOWUUTBCVJP-UHFFFAOYSA-N -2 0 288.302 1.333 50 0 in-vitro CDAARL CC(C)(C)OC(=O)N[C@H](CCCCCC(=O)[O-])C(=O)[O-] ZINC000002244137 355964886 /nfs/dbraw/zinc/96/48/86/355964886.db2.gz WZVLJRPOVUCTFZ-SECBINFHSA-N -2 0 289.328 1.999 50 0 CDAARL C[C@@H](SC(=S)SCCC(=O)[O-])C(=O)[O-] ZINC000114845360 350863547 /nfs/dbraw/zinc/86/35/47/350863547.db2.gz IKWGMGMZWODWEO-SCSAIBSYSA-N -2 0 254.354 1.686 50 0 CDAARL Cn1c2ccccc2c([O-])c(SCC(=O)[O-])c1=O ZINC000006666584 342000219 /nfs/dbraw/zinc/00/02/19/342000219.db2.gz UKHHWHJASONOGZ-UHFFFAOYSA-N -2 0 265.290 1.421 50 0 CDAARL O=C([O-])CCC(=O)Nc1ccc(CC(=O)[O-])cc1 ZINC000000214837 355897472 /nfs/dbraw/zinc/89/74/72/355897472.db2.gz UYICIPVOLGLJNB-UHFFFAOYSA-N -2 0 251.238 1.117 50 0 biogenic CDAARL O=C([O-])CC[P@@](=O)([O-])CN1CCCCCC1=O ZINC000000062015 358103785 /nfs/dbraw/zinc/10/37/85/358103785.db2.gz DPHMGUXAEDVWCE-UHFFFAOYSA-N -2 0 263.230 1.092 50 0 CDAARL O=C([O-])Cc1c(F)c(F)c(C(=O)[O-])c(F)c1F ZINC000004744096 304087831 /nfs/dbraw/zinc/08/78/31/304087831.db2.gz NYOXYRPDRWRVTQ-UHFFFAOYSA-N -2 0 252.119 1.568 50 0 CDAARL O=C([O-])CC[C@@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O ZINC000072226806 176343332 /nfs/dbraw/zinc/34/33/32/176343332.db2.gz CARHCHZBVAYUBP-VIFPVBQESA-N -2 0 289.316 1.219 50 0 CDAARL O=C([O-])c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000001631380 355943341 /nfs/dbraw/zinc/94/33/41/355943341.db2.gz KSDPKHIFHRHXGJ-UHFFFAOYSA-N -2 0 269.200 1.646 50 0 CDAARL O=C([O-])CCCCCNC(=O)NCCCCCC(=O)[O-] ZINC000004578891 356037569 /nfs/dbraw/zinc/03/75/69/356037569.db2.gz LXNSSMBDZOAFCT-UHFFFAOYSA-N -2 0 288.344 1.576 50 0 CDAARL CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)NCc1cccc(C(=O)[O-])c1 ZINC000071284832 176109399 /nfs/dbraw/zinc/10/93/99/176109399.db2.gz AKZHNYUZCAGQKH-GHMZBOCLSA-N -2 0 291.303 1.358 50 0 CDAARL O=C([O-])/C(Br)=C(/Br)C(=O)[O-] ZINC000003861165 304023080 /nfs/dbraw/zinc/02/30/80/304023080.db2.gz PMNMPRXRQYSFRP-UPHRSURJSA-N -2 0 273.864 1.157 50 0 CDAARL O=C([O-])CC[P@](=O)([O-])[C@H]1Cc2ccccc2[C@@H]1C(=O)[O-] ZINC000013804435 357335238 /nfs/dbraw/zinc/33/52/38/357335238.db2.gz UBAGNYZMWKNQHX-JQWIXIFHSA-N -3 0 298.231 1.525 50 0 CDAARL O=C([O-])[C@H]1CC2(COC(c3ccccc3)OC2)[C@H]1C(=O)[O-] ZINC000000136572 304175545 /nfs/dbraw/zinc/17/55/45/304175545.db2.gz QNLIMAVCEHFZOL-VWXOLTIFSA-N -2 0 292.287 1.524 50 0 CDAARL CCCn1c2ccccc2c([O-])c(CC(=O)[O-])c1=O ZINC000100742422 374156919 /nfs/dbraw/zinc/15/69/19/374156919.db2.gz ZBXZXVLEXGDWHV-UHFFFAOYSA-N -2 0 261.277 1.744 50 0 biogenic CDAARL CCN(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1ccccc1 ZINC000040549847 174327088 /nfs/dbraw/zinc/32/70/88/174327088.db2.gz DNKLCDXYFWASEO-LLVKDONJSA-N -2 0 294.307 1.541 50 0 CDAARL O=C([O-])COc1cc(C(=O)[O-])ccc1Br ZINC000958528800 814310719 /nfs/dbraw/zinc/31/07/19/814310719.db2.gz VMBVUJIPEQXONE-UHFFFAOYSA-N -2 0 275.054 1.611 50 0 CDAARL O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccccc2O)c1 ZINC000000317797 355904473 /nfs/dbraw/zinc/90/44/73/355904473.db2.gz LJJUDIOQLWVAAH-UHFFFAOYSA-N -2 0 293.300 1.891 50 0 CDAARL O=C([O-])CC[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)[O-] ZINC000032628321 356784486 /nfs/dbraw/zinc/78/44/86/356784486.db2.gz QHCBYNWNPPKKQX-VIFPVBQESA-N -2 0 284.243 1.265 50 0 CDAARL CCc1ccc(Cn2nnc(C(=O)[O-])c2C(=O)[O-])cc1 ZINC000002694351 169820437 /nfs/dbraw/zinc/82/04/37/169820437.db2.gz NSVCEYUVOQWMTL-UHFFFAOYSA-N -2 0 275.264 1.285 50 0 CDAARL CC(C)C1C(=O)N=C(SCCC(=O)[O-])N=C1[O-] ZINC000008579335 280565644 /nfs/dbraw/zinc/56/56/44/280565644.db2.gz SMKGDVZLKAQNHT-UHFFFAOYSA-N -2 0 258.299 1.166 50 0 CDAARL O=C([O-])CC1(CC(=O)N2CCC(C(=O)[O-])CC2)CCCC1 ZINC000005156435 304043265 /nfs/dbraw/zinc/04/32/65/304043265.db2.gz NUWXCBXABKVPAB-UHFFFAOYSA-N -2 0 297.351 1.735 50 0 CDAARL O=C([O-])[C@@H]1CS[C@@H](c2cc([N+](=O)[O-])ccc2[O-])N1 ZINC000003142475 359033139 /nfs/dbraw/zinc/03/31/39/359033139.db2.gz TZJCMKIXSJZDAR-CBAPKCEASA-N -2 0 270.266 1.089 50 0 CDAARL Cc1noc(C)c1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1 ZINC000020181898 171045443 /nfs/dbraw/zinc/04/54/43/171045443.db2.gz ZIEUMAICUKLWIF-UHFFFAOYSA-N -2 0 296.304 1.790 50 0 CDAARL CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1cncc(C(=O)[O-])c1 ZINC000071288258 364554597 /nfs/dbraw/zinc/55/45/97/364554597.db2.gz XDKOCIZHJPPZRE-IUCAKERBSA-N -2 0 278.264 1.075 50 0 CDAARL O=C([O-])c1cc(-c2ccccc2)c2c(=O)[n-]c(=O)nc-2[nH]1 ZINC000053944211 304219269 /nfs/dbraw/zinc/21/92/69/304219269.db2.gz AUNFNVJOJNRUMR-UHFFFAOYSA-N -2 0 283.243 1.389 50 0 CDAARL CCOc1ccc(C[C@@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000022342927 834277524 /nfs/dbraw/zinc/27/75/24/834277524.db2.gz URSGEGBUOKBRHO-JTQLQIEISA-N -2 0 252.266 1.803 50 0 CDAARL O=C([O-])c1ccc(C(=O)N=c2[n-]ncn2C2CC2)s1 ZINC000585134414 342215423 /nfs/dbraw/zinc/21/54/23/342215423.db2.gz RNQYLRZSOFFLNE-UHFFFAOYSA-N -2 0 278.293 1.047 50 0 CDAARL CC(C)(C)OC(=O)N[C@@H](CCCCC(=O)[O-])C(=O)[O-] ZINC000034601665 356817585 /nfs/dbraw/zinc/81/75/85/356817585.db2.gz KQFQLJOHYATVAV-QMMMGPOBSA-N -2 0 275.301 1.609 50 0 CDAARL O=C([O-])c1sccc1[N-]S(=O)(=O)C(F)(F)F ZINC000035306527 172120502 /nfs/dbraw/zinc/12/05/02/172120502.db2.gz MZRDKHDCOAZZOR-UHFFFAOYSA-N -2 0 275.229 1.708 50 0 CDAARL O=C([O-])C(Cc1ccc(Br)cc1F)C(=O)[O-] ZINC000002505481 342000289 /nfs/dbraw/zinc/00/02/89/342000289.db2.gz JKCRTTWTMURVLB-UHFFFAOYSA-N -2 0 291.072 1.916 50 0 CDAARL CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)Nc1ccccc1C(=O)[O-] ZINC000061721678 362097138 /nfs/dbraw/zinc/09/71/38/362097138.db2.gz LQIJYEKRRQNNNT-ZJUUUORDSA-N -2 0 277.276 1.680 50 0 CDAARL O=C([O-])c1nn(-c2cccc(Cl)c2)c([O-])cc1=O ZINC000000170183 355893258 /nfs/dbraw/zinc/89/32/58/355893258.db2.gz NBKODCRTQQFYJJ-UHFFFAOYSA-N -2 0 266.640 1.290 50 0 CDAARL Cc1ccc(S(=O)(=O)[N-]c2cncc(C(=O)[O-])c2)cc1 ZINC000002458689 375157775 /nfs/dbraw/zinc/15/77/75/375157775.db2.gz GWXXIVHNQULIET-UHFFFAOYSA-N -2 0 292.316 1.889 50 0 CDAARL O=C([O-])CCC[C@@H](NC(=O)Cc1ccccc1)C(=O)[O-] ZINC000059139266 375665230 /nfs/dbraw/zinc/66/52/30/375665230.db2.gz NUGWOCPEVIBLNU-LLVKDONJSA-N -2 0 279.292 1.053 50 0 CDAARL O=C([O-])Cn1[n-]c(-c2cccc(Cl)c2)cc1=O ZINC000067341023 377013361 /nfs/dbraw/zinc/01/33/61/377013361.db2.gz PRIWHFYEHOMMCZ-UHFFFAOYSA-N -2 0 252.657 1.581 50 0 CDAARL O=C([O-])CSCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000000151381 169555704 /nfs/dbraw/zinc/55/57/04/169555704.db2.gz RRPRHWJWKGWUSB-UHFFFAOYSA-N -2 0 269.278 1.141 50 0 CDAARL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1CC(=O)[O-] ZINC000014951301 390214190 /nfs/dbraw/zinc/21/41/90/390214190.db2.gz PGDJQYVOKQBXJI-SNVBAGLBSA-N -2 0 250.229 1.639 50 0 CDAARL CC1(C)[C@H](C(=O)Nc2cncc(C(=O)[O-])c2)[C@@H]1C(=O)[O-] ZINC000071288254 281465702 /nfs/dbraw/zinc/46/57/02/281465702.db2.gz XDKOCIZHJPPZRE-DTWKUNHWSA-N -2 0 278.264 1.075 50 0 CDAARL CC(C)(C)OC(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-] ZINC000002597016 355977463 /nfs/dbraw/zinc/97/74/63/355977463.db2.gz QDTDLMJRZPSKDM-ZETCQYMHSA-N -2 0 261.274 1.219 50 0 CDAARL Cc1cc(=O)n(-c2ccc(S(=O)(=O)[O-])cc2Cl)[nH]1 ZINC000004016139 356015256 /nfs/dbraw/zinc/01/52/56/356015256.db2.gz QZFQLZZNYXSEQR-UHFFFAOYSA-N -2 0 288.712 1.699 50 0 CDAARL O=C([O-])c1ccccc1-c1nc2ccccc2c(=O)n1[O-] ZINC000004059957 304266658 /nfs/dbraw/zinc/26/66/58/304266658.db2.gz ATNRFBVDUQBSKN-UHFFFAOYSA-N -2 0 282.255 1.999 50 0 CDAARL Cc1cccnc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000019812370 358146189 /nfs/dbraw/zinc/14/61/89/358146189.db2.gz AJIQXHZHNNOLTG-UHFFFAOYSA-N -2 0 292.316 1.889 50 0 CDAARL CC(C)[C@@H](NC(=O)Nc1cccc(C(=O)[O-])c1)C(=O)[O-] ZINC000015953541 363649914 /nfs/dbraw/zinc/64/99/14/363649914.db2.gz MMHODZOJDYTSBJ-SNVBAGLBSA-N -2 0 280.280 1.616 50 0 CDAARL O=C([O-])c1cc(NC(=O)c2ccco2)cc(C(=O)[O-])c1 ZINC000000053011 304226171 /nfs/dbraw/zinc/22/61/71/304226171.db2.gz JCUBEPKPDFDIRR-UHFFFAOYSA-N -2 0 275.216 1.928 50 0 CDAARL COc1cc(C=C(C(=O)[O-])C(=O)[O-])c(Cl)cc1O ZINC000012394604 170483920 /nfs/dbraw/zinc/48/39/20/170483920.db2.gz BLMMQHUEDQKBQX-UHFFFAOYSA-N -2 0 272.640 1.607 50 0 CDAARL CC(C)(C)c1cc(C(=O)[O-])[nH]c2nc(=S)[n-]c(=O)c1-2 ZINC000053944209 278557757 /nfs/dbraw/zinc/55/77/57/278557757.db2.gz DBKCUKNWHBTBSH-UHFFFAOYSA-N -2 0 279.321 1.603 50 0 CDAARL O=C([O-])CC[C@@H]1CCCN(Cc2nc(C(=O)[O-])co2)C1 ZINC000534676102 328356318 /nfs/dbraw/zinc/35/63/18/328356318.db2.gz MLCZMKUXNQXZKZ-VIFPVBQESA-N -2 0 282.296 1.450 50 0 CDAARL O=C([O-])c1csc(C(=O)[O-])c1Br ZINC000000334283 355904403 /nfs/dbraw/zinc/90/44/03/355904403.db2.gz MEDPKIVWBXQFAW-UHFFFAOYSA-N -2 0 251.057 1.907 50 0 CDAARL O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccccn2)c1 ZINC000000874394 355923982 /nfs/dbraw/zinc/92/39/82/355923982.db2.gz CSOJEOIOHIORGC-UHFFFAOYSA-N -2 0 278.289 1.581 50 0 CDAARL O=C([O-])c1ccc(COCOCc2ccc(C(=O)[O-])o2)o1 ZINC000004366779 356029944 /nfs/dbraw/zinc/02/99/44/356029944.db2.gz CZWCYBJHHTYLCO-UHFFFAOYSA-N -2 0 296.231 1.960 50 0 CDAARL O=C([O-])C[C@@]12CC3CC(C(=O)[O-])(C1)C[C@](CC(=O)[O-])(C3)C2 ZINC000074934386 304081207 /nfs/dbraw/zinc/08/12/07/304081207.db2.gz NYOPXQUPXOFJMI-TYTDEWRESA-N -3 0 296.319 1.977 50 0 CDAARL Cc1oc2ccc(OCC(=O)[O-])cc2c1C(=O)[O-] ZINC000000308154 169604496 /nfs/dbraw/zinc/60/44/96/169604496.db2.gz BQDNUCVDFGLJEK-UHFFFAOYSA-N -2 0 250.206 1.903 50 0 biogenic CDAARL Cc1ccc(O)c(/C(=C\C(=O)[O-])C[P@@](=O)([O-])O)c1 ZINC000020761178 171272017 /nfs/dbraw/zinc/27/20/17/171272017.db2.gz IBQLKECLOLEMLF-YVMONPNESA-N -2 0 272.193 1.346 50 0 biogenic CDAARL Cc1[nH]c2ccc(C(=O)[O-])cc2c(=O)c1CCC(=O)[O-] ZINC000008740411 170353474 /nfs/dbraw/zinc/35/34/74/170353474.db2.gz XITMHTOADOFJJM-UHFFFAOYSA-N -2 0 275.260 1.964 50 0 biogenic CDAARL C[C@@H](CC(=O)[O-])CC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000000206525 355896370 /nfs/dbraw/zinc/89/63/70/355896370.db2.gz DLMYBHMPXXUFFM-MRVPVSSYSA-N -2 0 265.265 1.824 50 0 CDAARL CC(C)(C)OC(=O)N[C@H](CCCC(=O)[O-])C(=O)[O-] ZINC000002569501 355974966 /nfs/dbraw/zinc/97/49/66/355974966.db2.gz QDTDLMJRZPSKDM-SSDOTTSWSA-N -2 0 261.274 1.219 50 0 CDAARL O=C([O-])[C@]1(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C(=O)[O-] ZINC000006691774 304213279 /nfs/dbraw/zinc/21/32/79/304213279.db2.gz INNWMPOVQLXWJE-PHDIDXHHSA-N -2 0 279.890 1.814 50 0 CDAARL Cc1ccc(F)cc1[N-]S(=O)(=O)c1c[nH]c(C(=O)[O-])c1 ZINC000022157322 171362891 /nfs/dbraw/zinc/36/28/91/171362891.db2.gz BOOOPVHXGLERLE-UHFFFAOYSA-N -2 0 298.295 1.961 50 0 CDAARL CC1(C)Cc2c(sc(NC(=O)C(=O)[O-])c2C(=O)[O-])CO1 ZINC000006760732 281369904 /nfs/dbraw/zinc/36/99/04/281369904.db2.gz KNMHYBMIBQQFJZ-UHFFFAOYSA-N -2 0 299.304 1.321 50 0 CDAARL O=C([O-])[C@@H]1CC[C@@H](C(=O)[O-])N(C(=O)[C@@H]2CC=CCC2)C1 ZINC000585134164 342215500 /nfs/dbraw/zinc/21/55/00/342215500.db2.gz GIPFKQRQKRKPMG-MXWKQRLJSA-N -2 0 281.308 1.119 50 0 CDAARL Cc1cc(C)nc([N-]c2nc(C(=O)[O-])cs2)n1 ZINC000048985067 357202589 /nfs/dbraw/zinc/20/25/89/357202589.db2.gz PNPONPXYCYGCAL-UHFFFAOYSA-N -2 0 250.283 1.992 50 0 CDAARL O=C([O-])CCn1c(=O)c2ccc(Cl)cc2[n-]c1=S ZINC000020268230 304065161 /nfs/dbraw/zinc/06/51/61/304065161.db2.gz FPMPJYBDYCYZIB-UHFFFAOYSA-N -2 0 284.724 1.813 50 0 CDAARL O=C([O-])CCCC(=O)Nc1ccc(C(=O)[O-])c(O)c1 ZINC000000269136 358732757 /nfs/dbraw/zinc/73/27/57/358732757.db2.gz HMJYYULBIZPHDX-UHFFFAOYSA-N -2 0 267.237 1.284 50 0 CDAARL Cc1cc(C(=O)[O-])ccc1NC(=O)CCCC(=O)[O-] ZINC000002871133 169839476 /nfs/dbraw/zinc/83/94/76/169839476.db2.gz HXYAOKQYKHLGLQ-UHFFFAOYSA-N -2 0 265.265 1.887 50 0 CDAARL CCc1ccc([C@H](COC)NS(=O)(=O)c2ncc[n-]2)o1 ZINC000585086193 482823222 /nfs/dbraw/zinc/82/32/22/482823222.db2.gz BSHQCXBRZIXKNK-JTQLQIEISA-N -2 0 299.352 1.231 50 0 CDAARL O=C([O-])COc1ccc(Cl)cc1S(=O)(=O)[O-] ZINC000585122805 342494155 /nfs/dbraw/zinc/49/41/55/342494155.db2.gz QDOWYUWUJXWUGF-UHFFFAOYSA-N -2 0 266.658 1.050 50 0 CDAARL O=C([O-])CNS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000003886509 356012151 /nfs/dbraw/zinc/01/21/51/356012151.db2.gz APIPQJHUNCPKSU-UHFFFAOYSA-N -2 0 284.120 1.356 50 0 CDAARL C[C@@H](CCC(=O)Nc1ccc(C(=O)[O-])cc1)C(=O)[O-] ZINC000003639723 360517304 /nfs/dbraw/zinc/51/73/04/360517304.db2.gz OQBLJPBRPDEKCI-QMMMGPOBSA-N -2 0 265.265 1.824 50 0 CDAARL Cc1cc(C)c(/C(=C\C(=O)[O-])C[P@@](=O)([O-])O)c(O)c1 ZINC000031815010 375836326 /nfs/dbraw/zinc/83/63/26/375836326.db2.gz UODDNRSCWXIUKQ-UITAMQMPSA-N -2 0 286.220 1.655 50 0 CDAARL CC(=O)Nc1c([O-])nc([S-])n(-c2ccccc2)c1=O ZINC000101347616 278184663 /nfs/dbraw/zinc/18/46/63/278184663.db2.gz LMFZQKFYOGANEV-UHFFFAOYSA-N -2 0 277.305 1.185 50 0 CDAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)(C)S(=O)(=O)[O-] ZINC000261509094 482758744 /nfs/dbraw/zinc/75/87/44/482758744.db2.gz ZTRMFRPCFQOIBI-NSHDSACASA-N -2 0 296.348 1.692 50 0 CDAARL CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)[O-])C(=O)[O-] ZINC000004061910 529100228 /nfs/dbraw/zinc/10/02/28/529100228.db2.gz OAASKAREXXLWCM-JTQLQIEISA-N -2 0 280.280 1.616 50 0 biogenic CDAARL CCc1cccc(C)c1N(C(=O)C(=O)[O-])[C@@H](C)C(=O)[O-] ZINC000044018890 342113602 /nfs/dbraw/zinc/11/36/02/342113602.db2.gz IMFSUYMDPTXKCC-VIFPVBQESA-N -2 0 279.292 1.448 50 0 CDAARL C[C@](C#N)(CCC(=O)[O-])N=N[C@](C)(C#N)CCC(=O)[O-] ZINC000017426746 348745203 /nfs/dbraw/zinc/74/52/03/348745203.db2.gz VFXXTYGQYWRHJP-TXEJJXNPSA-N -2 0 280.284 1.733 50 0 CDAARL O=C([O-])COc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000034472980 356816063 /nfs/dbraw/zinc/81/60/63/356816063.db2.gz SXAASESEPRXRTR-VIFPVBQESA-N -2 0 281.289 1.044 50 0 CDAARL Cc1ccc(C(=O)C[C@@H](SCC(=O)[O-])C(=O)[O-])cc1 ZINC000028477060 356997947 /nfs/dbraw/zinc/99/79/47/356997947.db2.gz BZOJIMAYHOQLAJ-LLVKDONJSA-N -2 0 282.317 1.839 50 0 CDAARL O=C([N-]CCC[N-]C(=O)C(F)(F)Cl)C(F)(F)Cl ZINC000005479805 170103408 /nfs/dbraw/zinc/10/34/08/170103408.db2.gz GXICZRVWHOCZOO-UHFFFAOYSA-N -2 0 299.051 1.272 50 0 CDAARL O=S(=O)(C[C@H]1CCCO1)[N-]c1cc(F)cc(F)c1[O-] ZINC000585119193 362037455 /nfs/dbraw/zinc/03/74/55/362037455.db2.gz WKLSCHBCZMYQEZ-MRVPVSSYSA-N -2 0 293.291 1.591 50 0 CDAARL O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1[O-] ZINC000000007670 355879734 /nfs/dbraw/zinc/87/97/34/355879734.db2.gz OUQVKRKGTAUJQA-UHFFFAOYSA-N -2 0 280.667 1.408 50 0 investigational CDAARL C[C@@H](C(=O)[O-])n1c(=O)c2ccccc2[n-]c1=S ZINC000004218190 356022807 /nfs/dbraw/zinc/02/28/07/356022807.db2.gz ULXFFSMPYTVYQY-LURJTMIESA-N -2 0 250.279 1.331 50 0 CDAARL O=C([O-])CCN(CCC(=O)[O-])c1nc2c(s1)CCCC2 ZINC000004644651 356815964 /nfs/dbraw/zinc/81/59/64/356815964.db2.gz DXVHXDVQNBFOKF-UHFFFAOYSA-N -2 0 298.364 1.778 50 0 CDAARL O=C([O-])CC[P@](=O)([O-])[C@@H]1Cc2ccccc2[C@@H]1C(=O)[O-] ZINC000013804432 304064265 /nfs/dbraw/zinc/06/42/65/304064265.db2.gz UBAGNYZMWKNQHX-PWSUYJOCSA-N -3 0 298.231 1.525 50 0 CDAARL O=C([O-])C(Cl)(CCCOc1ccccc1)C(=O)[O-] ZINC000071771007 184575184 /nfs/dbraw/zinc/57/51/84/184575184.db2.gz XTOHEFPRBSKAQJ-UHFFFAOYSA-N -2 0 272.684 1.992 50 0 CDAARL COc1ccc(C[C@H](C(=O)[O-])[C@H](C)C(=O)[O-])cc1 ZINC000005368409 170090203 /nfs/dbraw/zinc/09/02/03/170090203.db2.gz NPRHTWLQMBOOEJ-KWQFWETISA-N -2 0 252.266 1.659 50 0 biogenic CDAARL CC1(C)[C@H](C(=O)NCc2cccc(C(=O)[O-])c2)[C@@H]1C(=O)[O-] ZINC000071284831 281465716 /nfs/dbraw/zinc/46/57/16/281465716.db2.gz AKZHNYUZCAGQKH-WDEREUQCSA-N -2 0 291.303 1.358 50 0 CDAARL COc1ccc(C[C@H](C(=O)[O-])[C@@H](C)C(=O)[O-])cc1 ZINC000005372781 295138593 /nfs/dbraw/zinc/13/85/93/295138593.db2.gz NPRHTWLQMBOOEJ-KCJUWKMLSA-N -2 0 252.266 1.659 50 0 biogenic CDAARL COc1cc(C(CC(=O)[O-])CC(=O)[O-])cc(OC)c1OC ZINC000000100034 355886280 /nfs/dbraw/zinc/88/62/80/355886280.db2.gz XLJDNPGZFKBWJE-UHFFFAOYSA-N -2 0 298.291 1.745 50 0 CDAARL O=C([O-])C[C@@H](SCc1ccc(C(=O)[O-])o1)C(=O)[O-] ZINC000001762249 304074689 /nfs/dbraw/zinc/07/46/89/304074689.db2.gz LJSUXXALKUGQCR-SSDOTTSWSA-N -3 0 274.250 1.139 50 0 CDAARL O=C([O-])CCOc1cccc(OCCC(=O)[O-])c1 ZINC000001584907 390139972 /nfs/dbraw/zinc/13/99/72/390139972.db2.gz JYDYGJKGXBHJBD-UHFFFAOYSA-N -2 0 254.238 1.394 50 0 CDAARL Cc1ccnc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c1 ZINC000006706846 170230854 /nfs/dbraw/zinc/23/08/54/170230854.db2.gz AMKWYZPDZPVWCW-UHFFFAOYSA-N -2 0 292.316 1.889 50 0 CDAARL CC(C)(C)S(=O)(=O)c1c(C(=O)[O-])cccc1C(=O)[O-] ZINC000004337856 278479567 /nfs/dbraw/zinc/47/95/67/278479567.db2.gz PMZOXOVSADJDMD-UHFFFAOYSA-N -2 0 286.305 1.655 50 0 CDAARL O=C([O-])CCC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000002560796 355975096 /nfs/dbraw/zinc/97/50/96/355975096.db2.gz SFOMJKAHGVQMPU-NSHDSACASA-N -2 0 295.291 1.621 50 0 CDAARL CCCN(CC(=O)[O-])C(=O)c1cccc(C(=O)[O-])c1 ZINC000262354720 190053609 /nfs/dbraw/zinc/05/36/09/190053609.db2.gz HBLUDYNVNBCPPH-UHFFFAOYSA-N -2 0 265.265 1.322 50 0 CDAARL Cc1ccc(-n2[n-]c(C(=O)[O-])c(CCO)c2=O)cc1C ZINC000038478123 174141845 /nfs/dbraw/zinc/14/18/45/174141845.db2.gz GNXMKCNXSVROBB-UHFFFAOYSA-N -2 0 276.292 1.015 50 0 CDAARL O=C([O-])c1ccc(N[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000002455809 355970138 /nfs/dbraw/zinc/97/01/38/355970138.db2.gz PKJVHKWXTFPAGI-QMMMGPOBSA-N -2 0 252.251 1.106 50 0 CDAARL O=C([O-])c1cccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])c1 ZINC000000256506 304263020 /nfs/dbraw/zinc/26/30/20/304263020.db2.gz PYQOBKSBCVORTC-NWDGAFQWSA-N -2 0 289.287 1.990 50 0 CDAARL O=C([N-]CCCC[N-]C(=O)C(F)(F)F)C(F)(F)F ZINC000002831430 355983242 /nfs/dbraw/zinc/98/32/42/355983242.db2.gz UDCFIGLAHCJHBP-UHFFFAOYSA-N -2 0 280.168 1.124 50 0 CDAARL Cc1[n-]n2c(ncc(C(=O)[O-])c2=O)c1-c1ccccc1 ZINC000038478096 356961953 /nfs/dbraw/zinc/96/19/53/356961953.db2.gz XFVKRAAFWIJHKH-UHFFFAOYSA-N -2 0 269.260 1.696 50 0 CDAARL O=C([O-])c1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-] ZINC000000191382 364093445 /nfs/dbraw/zinc/09/34/45/364093445.db2.gz FJNRILQBTDQAJE-ZJUUUORDSA-N -2 0 289.287 1.990 50 0 CDAARL O=C([O-])c1ccc(CNC(=O)c2cocc2C(=O)[O-])o1 ZINC000000135732 169549616 /nfs/dbraw/zinc/54/96/16/169549616.db2.gz YOLQYRVZSNEQMO-UHFFFAOYSA-N -2 0 279.204 1.199 50 0 CDAARL O=C([O-])c1cccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])c1 ZINC000000256511 304262803 /nfs/dbraw/zinc/26/28/03/304262803.db2.gz PYQOBKSBCVORTC-NEPJUHHUSA-N -2 0 289.287 1.990 50 0 CDAARL Cc1c(NC(=O)CCCC(=O)[O-])cccc1C(=O)[O-] ZINC000004915543 170040355 /nfs/dbraw/zinc/04/03/55/170040355.db2.gz WBQBQBPQVFYSSO-UHFFFAOYSA-N -2 0 265.265 1.887 50 0 CDAARL Cc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000036983311 172849080 /nfs/dbraw/zinc/84/90/80/172849080.db2.gz QCUGSHQDVCSGID-UHFFFAOYSA-N -2 0 283.227 1.955 50 0 CDAARL CS(=O)(=O)[N-]c1nc2ccc(C(=O)[O-])cc2s1 ZINC000008992978 295541420 /nfs/dbraw/zinc/54/14/20/295541420.db2.gz FOQBAMSBDSERLW-UHFFFAOYSA-N -2 0 272.307 1.366 50 0 CDAARL O=C([O-])CCCn1c(=O)c2ccccc2[n-]c1=S ZINC000000425031 342408674 /nfs/dbraw/zinc/40/86/74/342408674.db2.gz MSINSMOFQBHROJ-UHFFFAOYSA-N -2 0 264.306 1.924 50 0 CDAARL Cc1ccc(C(=O)[O-])cc1NC(=O)CCCC(=O)[O-] ZINC000000214805 355897673 /nfs/dbraw/zinc/89/76/73/355897673.db2.gz CHQBJZZVCILMNU-UHFFFAOYSA-N -2 0 265.265 1.887 50 0 CDAARL O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1Br ZINC000004553176 304223495 /nfs/dbraw/zinc/22/34/95/304223495.db2.gz OXNVDGZIMMCMTP-UHFFFAOYSA-N -3 0 289.037 1.544 50 0 CDAARL Cc1cccc(NC(=O)[C@@H]2C[C@@H]2C(=O)[O-])c1C(=O)[O-] ZINC000006317632 170190993 /nfs/dbraw/zinc/19/09/93/170190993.db2.gz KMRBDEMCKPDBNC-SFYZADRCSA-N -2 0 263.249 1.352 50 0 CDAARL CCCCCc1c(C)nc(SCC(=O)[O-])[nH]c1=O ZINC000008625487 170343260 /nfs/dbraw/zinc/34/32/60/170343260.db2.gz OUVHQVZGAWVBQO-UHFFFAOYSA-N -2 0 270.354 1.988 50 0 CDAARL COc1cc(C)ccc1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000534649860 328336385 /nfs/dbraw/zinc/33/63/85/328336385.db2.gz CKSRJXXKEDCISS-JTQLQIEISA-N -2 0 295.291 1.051 50 0 CDAARL O=C([O-])[C@@H](Cc1ccc(O)cc1)[N-]C(=O)C(F)(F)F ZINC000001568177 359657630 /nfs/dbraw/zinc/65/76/30/359657630.db2.gz MSIICIIOIIEGNY-MRVPVSSYSA-N -2 0 277.198 1.066 50 0 CDAARL Cc1[nH]c(C(=O)NC2(C(=O)[O-])CCCC2)c(C)c1C(=O)[O-] ZINC000426691161 360696646 /nfs/dbraw/zinc/69/66/46/360696646.db2.gz HQTJUHOUJWXJPF-UHFFFAOYSA-N -2 0 294.307 1.457 50 0 CDAARL CC(C)(C)OC(=O)N1C[C@H](C(=O)[O-])C[C@@H](C(=O)[O-])C1 ZINC000059941516 278417725 /nfs/dbraw/zinc/41/77/25/278417725.db2.gz VACTVXMKHNDVTL-HTQZYQBOSA-N -2 0 273.285 1.029 50 0 CDAARL C[C@H](SC(=S)SCCC(=O)[O-])C(=O)[O-] ZINC000114845362 350863273 /nfs/dbraw/zinc/86/32/73/350863273.db2.gz IKWGMGMZWODWEO-BYPYZUCNSA-N -2 0 254.354 1.686 50 0 CDAARL Cc1ccc(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])cc1 ZINC000002569443 375245386 /nfs/dbraw/zinc/24/53/86/375245386.db2.gz ZBUZYWLJFOTELO-UHFFFAOYSA-N -2 0 285.321 1.055 50 0 CDAARL C[C@@H](CCC(=O)Nc1ccccc1C(=O)[O-])C(=O)[O-] ZINC000003639720 169905322 /nfs/dbraw/zinc/90/53/22/169905322.db2.gz YONFBNUUYQSCCA-QMMMGPOBSA-N -2 0 265.265 1.824 50 0 CDAARL COc1ccc(CS[C@@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000004898894 170038149 /nfs/dbraw/zinc/03/81/49/170038149.db2.gz GBDFKBKUDAOCJT-JTQLQIEISA-N -2 0 270.306 1.856 50 0 CDAARL N/C(=C\C(=O)[O-])C[P@@](=O)([O-])CCc1ccccc1 ZINC000020760766 171272123 /nfs/dbraw/zinc/27/21/23/171272123.db2.gz CFKIAYLGGGAWEA-FLIBITNWSA-N -2 0 269.237 1.427 50 0 biogenic CDAARL O=C([O-])C1CCN(c2nc3[n-]cnc(=O)c3s2)CC1 ZINC000040351591 174244944 /nfs/dbraw/zinc/24/49/44/174244944.db2.gz GPHDIRQJUNTMKJ-UHFFFAOYSA-N -2 0 280.309 1.093 50 0 CDAARL O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])N(C(=O)[C@@H]2CC=CCC2)C1 ZINC000585134162 342215511 /nfs/dbraw/zinc/21/55/11/342215511.db2.gz GIPFKQRQKRKPMG-GMTAPVOTSA-N -2 0 281.308 1.119 50 0 CDAARL O=C([O-])C[C@H]([N-]C(=O)C(F)(F)F)c1cccs1 ZINC000002585625 355977018 /nfs/dbraw/zinc/97/70/18/355977018.db2.gz LAPSEFLUNMVPQL-YFKPBYRVSA-N -2 0 267.228 1.942 50 0 CDAARL O=C([O-])/C(=C/c1cccc2c1NCC2)C[P@](=O)([O-])O ZINC000012296407 358912642 /nfs/dbraw/zinc/91/26/42/358912642.db2.gz HHUQVUAPLRCDPG-UXBLZVDNSA-N -2 0 283.220 1.300 50 0 biogenic CDAARL O=C([O-])CC[C@H]1C(=O)CC[C@]1(C(=O)[O-])c1ccccc1 ZINC000000201968 359296806 /nfs/dbraw/zinc/29/68/06/359296806.db2.gz IFPYQTYCIYUMRX-NHYWBVRUSA-N -2 0 276.288 1.853 50 0 CDAARL C[C@](CCC(=O)[O-])(NC(=O)Cc1ccccc1)C(=O)[O-] ZINC000002311216 373753928 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ZINC000016769180 278241839 /nfs/dbraw/zinc/24/18/39/278241839.db2.gz XHLBLILSGLQCKI-UHFFFAOYSA-N -2 0 287.271 1.752 50 0 CDAARL O=C([O-])c1ccc2c(c1)C(=O)N(C(Cc1ccc(O)cc1)C(=O)[O-])C2=O ZINC000000000201 1024376040 /nfs/dbraw/zinc/37/60/40/1024376040.db2.gz DITYEPYMBCHKLF-HNNXBMFYSA-N -2 0 287.750 1.973 50 0 in-man CDAARL O=C([O-])[C@H](Cc1ccccc1)[N-]C(=O)C(F)(F)F ZINC000002570091 355975869 /nfs/dbraw/zinc/97/58/69/355975869.db2.gz WVHMOENDFIKQBZ-QMMMGPOBSA-N -2 0 261.199 1.361 50 0 CDAARL O=C([O-])CCN(CCC(=O)[O-])c1cccc(C(=O)[O-])c1 ZINC000001750794 304052055 /nfs/dbraw/zinc/05/20/55/304052055.db2.gz UIAFDRRSIISFKN-UHFFFAOYSA-N -3 0 281.264 1.141 50 0 CDAARL CC(C)(C)OC(=O)N1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)[O-] ZINC000040450046 356999470 /nfs/dbraw/zinc/99/94/70/356999470.db2.gz QEWWMIPVCWMFSG-OCAPTIKFSA-N -2 0 273.285 1.314 50 0 CDAARL CC(=O)N[C@H](Cc1ccc([O-])c(Cl)c1Cl)C(=O)[O-] ZINC000016696801 366880625 /nfs/dbraw/zinc/88/06/25/366880625.db2.gz VDBSXKREJBGKJZ-SSDOTTSWSA-N -2 0 292.118 1.831 50 0 CDAARL COc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)C(F)(F)F ZINC000008706590 170348336 /nfs/dbraw/zinc/34/83/36/170348336.db2.gz DEHJTTKRXOJMMO-UHFFFAOYSA-N -2 0 299.226 1.655 50 0 CDAARL O=C([O-])CC[P@](=O)([O-])[C@H](Cc1ccco1)C(=O)[O-] ZINC000020264840 171122137 /nfs/dbraw/zinc/12/21/37/171122137.db2.gz NGQCKPKYAYBCDI-MRVPVSSYSA-N -3 0 276.181 1.020 50 0 CDAARL C[C@@](C#N)(CCC(=O)[O-])N=N[C@](C)(C#N)CCC(=O)[O-] ZINC000017426743 348736646 /nfs/dbraw/zinc/73/66/46/348736646.db2.gz VFXXTYGQYWRHJP-RYUDHWBXSA-N -2 0 280.284 1.733 50 0 CDAARL CC(C)(C)OC(=O)N[C@@H](CSCCC(=O)[O-])C(=O)[O-] ZINC000002583239 355976027 /nfs/dbraw/zinc/97/60/27/355976027.db2.gz INXYKJRLTVBOFZ-ZETCQYMHSA-N -2 0 293.341 1.172 50 0 CDAARL O=C([O-])CC[C@@H](CC(=O)[O-])NC(=O)c1ccccc1 ZINC000012346613 304057689 /nfs/dbraw/zinc/05/76/89/304057689.db2.gz UBJXQAFWZAFOBC-JTQLQIEISA-N -2 0 265.265 1.125 50 0 CDAARL Cn1c(=O)c(C(=O)[O-])c([O-])c2c(Cl)cccc21 ZINC000008700486 363531877 /nfs/dbraw/zinc/53/18/77/363531877.db2.gz FTBWKSJUFWRKGL-UHFFFAOYSA-N -2 0 253.641 1.596 50 0 CDAARL O=C([O-])CC[C@@H](NC(=S)Nc1ccccc1)C(=O)[O-] ZINC000002290467 304058551 /nfs/dbraw/zinc/05/85/51/304058551.db2.gz BKDFTHVYEAKALU-SECBINFHSA-N -2 0 282.321 1.291 50 0 CDAARL O=C([O-])Cc1ccc(Br)cc1C(=O)[O-] ZINC000085221335 304088948 /nfs/dbraw/zinc/08/89/48/304088948.db2.gz VFYONOBJKYTLNC-UHFFFAOYSA-N -2 0 259.055 1.774 50 0 CDAARL O=C1Nc2c3c1cccc3c([S@](=O)[O-])cc2[S@](=O)[O-] ZINC000017170328 367032536 /nfs/dbraw/zinc/03/25/36/367032536.db2.gz FNBOLYRGSXZEGU-UHFFFAOYSA-N -2 0 297.313 1.567 50 0 CDAARL O=C([O-])c1cc(S(=O)(=O)[O-])ccc1Br ZINC000002170794 304227476 /nfs/dbraw/zinc/22/74/76/304227476.db2.gz ONWAGDITKNAKCC-UHFFFAOYSA-N -2 0 281.083 1.394 50 0 CDAARL O=C([O-])CC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000002406206 355968870 /nfs/dbraw/zinc/96/88/70/355968870.db2.gz ZPXCXBRPCFSCHI-SECBINFHSA-N -2 0 285.683 1.388 50 0 CDAARL O=Cc1cc(C(=O)[O-])cc(I)c1O ZINC000072481857 357839068 /nfs/dbraw/zinc/83/90/68/357839068.db2.gz TWCVBFXBEXKSPT-UHFFFAOYSA-N -2 0 292.028 1.508 50 0 CDAARL CC[C@H](CCCc1c([O-])[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000019862331 358004046 /nfs/dbraw/zinc/00/40/46/358004046.db2.gz SKQJJNVLRHAHTK-ZCFIWIBFSA-N -2 0 256.258 1.027 50 0 CDAARL Cn1ncc(C(=O)[O-])c1C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000012397520 359747668 /nfs/dbraw/zinc/74/76/68/359747668.db2.gz WMISJFBNIXIDFM-UHFFFAOYSA-N -2 0 289.247 1.069 50 0 CDAARL Cc1ccc2ncnc(N[C@@H](CC(=O)[O-])C(=O)[O-])c2c1 ZINC000000122965 169544082 /nfs/dbraw/zinc/54/40/82/169544082.db2.gz GRJXSBSEEHTBQH-JTQLQIEISA-N -2 0 275.264 1.278 50 0 biogenic CDAARL CC(C)(C)OC(=O)N1[C@H](C(=O)[O-])CCC[C@H]1C(=O)[O-] ZINC000040450048 278420740 /nfs/dbraw/zinc/42/07/40/278420740.db2.gz QEWWMIPVCWMFSG-YUMQZZPRSA-N -2 0 273.285 1.314 50 0 CDAARL O=C([O-])CCC1CCN(c2nc(C(=O)[O-])co2)CC1 ZINC000534591404 922712930 /nfs/dbraw/zinc/71/29/30/922712930.db2.gz IRDISUGZCBZQFE-UHFFFAOYSA-N -2 0 268.269 1.454 50 0 CDAARL O=C([O-])/C(=C/c1cccc2c1NCCC2)C[P@](=O)([O-])O ZINC000012324529 358996429 /nfs/dbraw/zinc/99/64/29/358996429.db2.gz IZQCSPUEYJFCGK-YRNVUSSQSA-N -2 0 297.247 1.690 50 0 CDAARL CCO[C@@]12C=C[C@@](OCC)(CC1)[C@@H](C(=O)[O-])[C@@H]2C(=O)[O-] ZINC000022109160 286421430 /nfs/dbraw/zinc/42/14/30/286421430.db2.gz GNYKZCWECLDKMM-MHWZDGSBSA-N -2 0 284.308 1.302 50 0 CDAARL C[C@H](CN(C)C(=O)C1(C(=O)[O-])CCCCC1)C(=O)[O-] ZINC000888098451 617761519 /nfs/dbraw/zinc/76/15/19/617761519.db2.gz IUXFBPATYHPBMK-SECBINFHSA-N -2 0 271.313 1.201 50 0 CDAARL Cc1ccc(N(CC(=O)[O-])[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000000969692 362476736 /nfs/dbraw/zinc/47/67/36/362476736.db2.gz GXHNVKMHIPKMAK-NSHDSACASA-N -2 0 280.305 1.195 50 0 CDAARL CC(C)(C)[C@H](NC(=O)c1cc(O)cc(C(=O)[O-])c1)C(=O)[O-] ZINC000426465061 360672860 /nfs/dbraw/zinc/67/28/60/360672860.db2.gz BSWKWVDECAOQPU-SNVBAGLBSA-N -2 0 295.291 1.320 50 0 CDAARL C[C@H](CCC(=O)Nc1cccc(C(=O)[O-])c1)C(=O)[O-] ZINC000003646774 375773514 /nfs/dbraw/zinc/77/35/14/375773514.db2.gz BUDUVSDVJZEOPW-MRVPVSSYSA-N -2 0 265.265 1.824 50 0 CDAARL O=C([O-])C(C[C@H]1COc2ccccc2O1)C(=O)[O-] ZINC000004124883 169935700 /nfs/dbraw/zinc/93/57/00/169935700.db2.gz LLURXEPIGQJFOJ-ZETCQYMHSA-N -2 0 252.222 1.002 50 0 biogenic CDAARL C[C@H](CN(C)C(=O)C1(C(=O)[O-])CCCCCC1)C(=O)[O-] ZINC000663054867 413869112 /nfs/dbraw/zinc/86/91/12/413869112.db2.gz ROJFZSIWTHGPGZ-SNVBAGLBSA-N -2 0 285.340 1.591 50 0 CDAARL CCOc1ccc([C@](C)(CC(=O)[O-])C(=O)[O-])cc1 ZINC000000050927 355882110 /nfs/dbraw/zinc/88/21/10/355882110.db2.gz JFEOJYQMZAIMPW-ZDUSSCGKSA-N -2 0 252.266 1.902 50 0 CDAARL Cc1nc(Br)c(C(=O)[O-])c(C(=O)[O-])c1C ZINC000078550058 358041580 /nfs/dbraw/zinc/04/15/80/358041580.db2.gz ZFDOQEAGRVJHTP-UHFFFAOYSA-N -2 0 274.070 1.857 50 0 CDAARL O=C([O-])c1ccccc1N[C@@H]1SC(=O)[N-]C1=O ZINC000003866486 304271198 /nfs/dbraw/zinc/27/11/98/304271198.db2.gz VQTCTUOHTJTVCO-MRVPVSSYSA-N -2 0 252.251 1.106 50 0 CDAARL O=C([O-])c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000004914035 170040765 /nfs/dbraw/zinc/04/07/65/170040765.db2.gz NIMGAAOSOLCXAO-UHFFFAOYSA-N -2 0 284.318 1.642 50 0 CDAARL COC(=O)[N-][P@@](=O)([O-])C(Cl)(Cl)Cl ZINC000005258149 170080391 /nfs/dbraw/zinc/08/03/91/170080391.db2.gz WTLBONKGHQYDQM-UHFFFAOYSA-N -2 0 256.409 1.856 50 0 CDAARL COc1ccc(CC(C(=O)[O-])C(=O)[O-])cc1OC ZINC000004025332 359919552 /nfs/dbraw/zinc/91/95/52/359919552.db2.gz NQKOQSKMBSAXTD-UHFFFAOYSA-N -2 0 254.238 1.032 50 0 biogenic,in-vitro CDAARL O=C([O-])c1cccc(N[C@@H]2SC(=O)[N-]C2=O)c1 ZINC000001137135 356813782 /nfs/dbraw/zinc/81/37/82/356813782.db2.gz PYVHPOUTSVJAFG-MRVPVSSYSA-N -2 0 252.251 1.106 50 0 CDAARL CC(C)[C@@H](CC(=O)[O-])NC(=O)c1cc(O)cc(C(=O)[O-])c1 ZINC000426534442 360681302 /nfs/dbraw/zinc/68/13/02/360681302.db2.gz KJWSHMIZNJZLBQ-LLVKDONJSA-N -3 0 295.291 1.320 50 0 CDAARL O=C([O-])[C@H]1C[C@@H](O)CCN1C(=O)c1ccc([O-])c(Cl)c1 ZINC000065529425 304202692 /nfs/dbraw/zinc/20/26/92/304202692.db2.gz BNBRMQNKDOPEPX-WCBMZHEXSA-N -2 0 299.710 1.096 50 0 CDAARL O=C([O-])c1ccc(NC(=O)c2nccnc2C(=O)[O-])cc1 ZINC000000175797 169564989 /nfs/dbraw/zinc/56/49/89/169564989.db2.gz BJQMZEDTXXPBFN-UHFFFAOYSA-N -2 0 287.231 1.125 50 0 CDAARL O=C([O-])CC[P@@](=O)([O-])[C@@H]1Cc2ccccc2[C@H]1C(=O)[O-] ZINC000005478335 170103462 /nfs/dbraw/zinc/10/34/62/170103462.db2.gz UBAGNYZMWKNQHX-ZYHUDNBSSA-N -3 0 298.231 1.525 50 0 CDAARL Cc1nc2n[n-]c(=S)n2c(C)c1CCC(=O)[O-] ZINC000008745746 170354063 /nfs/dbraw/zinc/35/40/63/170354063.db2.gz WFPWGFBWMNRCHJ-UHFFFAOYSA-N -2 0 252.299 1.047 50 0 CDAARL CC(C)Cc1cc(C(=O)[O-])[nH]c2nc(=S)[n-]c(=O)c1-2 ZINC000066442624 279240409 /nfs/dbraw/zinc/24/04/09/279240409.db2.gz MBVUDERVMILEGF-UHFFFAOYSA-N -2 0 279.321 1.504 50 0 biogenic CDAARL CC(C)(C)n1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1 ZINC000534576738 328310062 /nfs/dbraw/zinc/31/00/62/328310062.db2.gz FCZTZEUFUKCYOC-JTQLQIEISA-N -2 0 296.323 1.291 50 0 CDAARL CCc1ccc([C@@H](COC)NS(=O)(=O)c2ncc[n-]2)o1 ZINC000585086194 482823406 /nfs/dbraw/zinc/82/34/06/482823406.db2.gz BSHQCXBRZIXKNK-SNVBAGLBSA-N -2 0 299.352 1.231 50 0 CDAARL