smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Cl)c1[O-] ZINC000013914720 366086898 /nfs/dbraw/zinc/08/68/98/366086898.db2.gz OZVBOLGDSOHGET-XVNBXDOJSA-N -2 3 268.656 1.235 50 0 CDAAHL COc1ccc(C(=O)N2C[C@H](C(=O)[O-])CC[C@H]2C)c([O-])c1 ZINC000263523067 370556774 /nfs/dbraw/zinc/55/67/74/370556774.db2.gz RYFOXUWXINULDK-NXEZZACHSA-N -2 3 293.319 1.726 50 0 CDAAHL O=C1[N-]C(=S)NC1=Cc1ccc([O-])c(Br)c1 ZINC000000016970 284866597 /nfs/dbraw/zinc/86/65/97/284866597.db2.gz JYCSJLSBGQOMIG-QPJJXVBHSA-N -2 3 299.149 1.500 50 0 CDAAHL CC(C)C[C@@H](NC(=O)Cc1ccccc1)P(=O)([O-])[O-] ZINC000002497087 355971700 /nfs/dbraw/zinc/97/17/00/355971700.db2.gz NNHBNNKXEXPODI-ZDUSSCGKSA-N -2 3 285.280 1.895 50 0 CDAAHL O=C([O-])c1ccccc1-c1n[n-]c(Br)n1 ZINC000066324841 357562198 /nfs/dbraw/zinc/56/21/98/357562198.db2.gz QLBIIHDSISGRRD-UHFFFAOYSA-N -2 3 268.070 1.932 50 0 CDAAHL C[C@@H](CC(=O)[O-])NC(=O)c1cc(C(C)(C)C)nc(=O)[n-]1 ZINC000426584857 360686295 /nfs/dbraw/zinc/68/62/95/360686295.db2.gz SIFYINJDXKFXBL-ZETCQYMHSA-N -2 3 281.312 1.073 50 0 CDAAHL O=c1[n-]cnc([O-])c1-c1ccc(Br)cc1 ZINC000143083513 390946430 /nfs/dbraw/zinc/94/64/30/390946430.db2.gz WIAOAGQDGIYGMM-UHFFFAOYSA-N -2 3 267.082 1.217 50 0 CDAAHL COc1cccc2c(C)nc(Nc3nc([O-])cc(=O)[n-]3)nc12 ZINC000005101239 170066237 /nfs/dbraw/zinc/06/62/37/170066237.db2.gz FKYRCNWTOZWMTC-UHFFFAOYSA-N -2 3 299.290 1.479 50 0 CDAAHL Cc1nc(-c2ccncc2)[n-]c(=O)c1CCC(=O)[O-] ZINC000038342468 174139874 /nfs/dbraw/zinc/13/98/74/174139874.db2.gz FQLNOOWLPKQMQD-UHFFFAOYSA-N -2 3 259.265 1.158 50 0 CDAAHL CC(=O)c1ccc(NC(=O)[C@@H]2[C@H](C(=O)[O-])C2(C)C)cc1[O-] ZINC000071288430 176110677 /nfs/dbraw/zinc/11/06/77/176110677.db2.gz FVILRIFKIMXEHU-NWDGAFQWSA-N -2 3 291.303 1.890 50 0 CDAAHL O=C(NCCc1nc([O-])cc(=O)[n-]1)c1ccc(Cl)cc1 ZINC000218954719 262348241 /nfs/dbraw/zinc/34/82/41/262348241.db2.gz NLWWJGHLSXPRIQ-UHFFFAOYSA-N -2 3 293.710 1.514 50 0 CDAAHL Cc1ccc(-n2c([O-])cc(=O)[n-]c2=S)cc1Cl ZINC000101150225 358840448 /nfs/dbraw/zinc/84/04/48/358840448.db2.gz HHTNVBSOBMYPAJ-UHFFFAOYSA-N -2 3 268.725 1.786 50 0 CDAAHL CCCC[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1F ZINC000003045793 375519541 /nfs/dbraw/zinc/51/95/41/375519541.db2.gz KAIQFNHTXNRGDJ-UHFFFAOYSA-N -2 3 293.291 1.741 50 0 biogenic CDAAHL COc1ccc(-n2c([O-])cc(=O)[n-]c2=S)cc1 ZINC000000272461 286265950 /nfs/dbraw/zinc/26/59/50/286265950.db2.gz UVWYFHXVLLVGAJ-UHFFFAOYSA-N -2 3 250.279 1.609 50 0 CDAAHL CC(C)c1c([O-])n(-c2ccccc2)c(=S)[n-]c1=O ZINC000000229703 277929393 /nfs/dbraw/zinc/92/93/93/277929393.db2.gz XRWWQNCTQGOMDH-JTQLQIEISA-N -2 3 262.334 1.707 50 0 CDAAHL O=C([O-])c1cc(I)c([O-])cc1O ZINC000035051772 330242272 /nfs/dbraw/zinc/24/22/72/330242272.db2.gz KIHIUNVBVKLJAL-UHFFFAOYSA-N -2 3 280.017 1.401 50 0 CDAAHL C[C@]1(CSc2ccccc2C(=O)[O-])NC(=O)[N-]C1=O ZINC000003408007 356001897 /nfs/dbraw/zinc/00/18/97/356001897.db2.gz PNBKVPJQBCUEBV-GFCCVEGCSA-N -2 3 280.305 1.075 50 0 CDAAHL C[C@@H](CS(=O)(=O)[N-]c1cccc(F)c1)C(=O)[O-] ZINC000019983993 356520715 /nfs/dbraw/zinc/52/07/15/356520715.db2.gz CDDMXDNZTJAPOV-ZETCQYMHSA-N -2 3 261.274 1.288 50 0 CDAAHL CCOC(=S)[N-][C@@H](Cc1ccccc1)C(=O)[O-] ZINC000038285022 174138945 /nfs/dbraw/zinc/13/89/45/174138945.db2.gz TWRKJHBBMSWIDP-JTQLQIEISA-N -2 3 253.323 1.593 50 0 CDAAHL O=S(=O)([O-])Cc1cc(Br)ccc1[O-] ZINC000239563103 304768224 /nfs/dbraw/zinc/76/82/24/304768224.db2.gz WPXJZTAGCANCDW-UHFFFAOYSA-N -2 3 267.100 1.543 50 0 CDAAHL Cc1sc(Nc2ccc(C(=O)[O-])cc2)nc1[O-] ZINC000004893247 534217437 /nfs/dbraw/zinc/21/74/37/534217437.db2.gz PXOZYAXQSBPCLU-LURJTMIESA-N -2 3 250.279 1.815 50 0 CDAAHL Cc1c([O-])nc(CCNC(=O)CC2=CCCCC2)[n-]c1=O ZINC000128684676 187384082 /nfs/dbraw/zinc/38/40/82/187384082.db2.gz LMUVNFDNSYHKRK-UHFFFAOYSA-N -2 3 291.351 1.074 50 0 CDAAHL O=C([O-])CC[C@]1(c2ccc(Cl)cc2)NC(=O)[N-]C1=O ZINC000059519667 357430778 /nfs/dbraw/zinc/43/07/78/357430778.db2.gz ZTPASOPMPMWFCT-GFCCVEGCSA-N -2 3 282.683 1.240 50 0 CDAAHL CCCC[C@H](CCCc1c([O-])nc(N)[n-]c1=O)C(=O)[O-] ZINC000005324953 390161063 /nfs/dbraw/zinc/16/10/63/390161063.db2.gz GKUGZXHGFDIPRF-MRVPVSSYSA-N -3 3 283.328 1.684 50 0 CDAAHL O=C(C[C@@H]1C[C@@H]2C=C[C@H]1C2)NCCc1nc([O-])cc(=O)[n-]1 ZINC000219957616 391068553 /nfs/dbraw/zinc/06/85/53/391068553.db2.gz HVOINBPMIOHPME-VWYCJHECSA-N -2 3 289.335 1.149 50 0 CDAAHL Cc1ccc(F)c([N-]S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)c1 ZINC000022157645 171362850 /nfs/dbraw/zinc/36/28/50/171362850.db2.gz TYYGZPSSOMUQIR-UHFFFAOYSA-N -2 3 298.295 1.961 50 0 CDAAHL CC(=O)c1ccc(NC(=O)[C@H]2[C@H](C(=O)[O-])C2(C)C)cc1[O-] ZINC000071288432 176110662 /nfs/dbraw/zinc/11/06/62/176110662.db2.gz FVILRIFKIMXEHU-VXGBXAGGSA-N -2 3 291.303 1.890 50 0 CDAAHL CCc1c([O-])nc(SCC(=O)N2CCCCC2)[n-]c1=O ZINC000000272424 359419219 /nfs/dbraw/zinc/41/92/19/359419219.db2.gz GNEWESNRLOGQTC-UHFFFAOYSA-N -2 3 297.380 1.143 50 0 CDAAHL O=C([O-])Cc1csc(NC(=O)c2cccc([O-])c2)n1 ZINC000022145330 304090387 /nfs/dbraw/zinc/09/03/87/304090387.db2.gz MWJXSPGUMYYTQH-UHFFFAOYSA-N -2 3 278.289 1.728 50 0 CDAAHL CCOC(=O)c1cn[n-]c1[N-]S(=O)(=O)c1ccccc1 ZINC000095466272 374961490 /nfs/dbraw/zinc/96/14/90/374961490.db2.gz VRKAUORQVBLXGK-UHFFFAOYSA-N -2 3 295.320 1.387 50 0 CDAAHL COc1ccc(/C(=C\C(=O)[O-])CP(=O)([O-])[O-])c(O)c1 ZINC000020761505 171272168 /nfs/dbraw/zinc/27/21/68/171272168.db2.gz GTYRQTXZZSLKKU-DAXSKMNVSA-N -3 3 288.192 1.047 50 0 biogenic CDAAHL Nc1nc([O-])c(CCCCC(=O)OC2CCCC2)c(=O)[n-]1 ZINC000039439471 363561621 /nfs/dbraw/zinc/56/16/21/363561621.db2.gz ZUCYGEFPUOBQOR-UHFFFAOYSA-N -2 3 295.339 1.256 50 0 CDAAHL O=C([O-])CSc1nnc(-c2ccc([O-])cc2)o1 ZINC000005522252 170107909 /nfs/dbraw/zinc/10/79/09/170107909.db2.gz BKPGCTZSMBRHBQ-UHFFFAOYSA-N -2 3 252.251 1.619 50 0 CDAAHL Cc1[n-]n(-c2ccccc2)c2ncc(C(=O)[O-])c(=O)c1-2 ZINC000021729423 302726715 /nfs/dbraw/zinc/72/67/15/302726715.db2.gz OZFUMERFLHDSIA-UHFFFAOYSA-N -2 3 269.260 1.720 50 0 CDAAHL COc1ccc(C(=O)N2C[C@@H](C(=O)[O-])CC[C@@H]2C)c([O-])c1 ZINC000263523070 730026664 /nfs/dbraw/zinc/02/66/64/730026664.db2.gz RYFOXUWXINULDK-UWVGGRQHSA-N -2 3 293.319 1.726 50 0 CDAAHL O=C([O-])c1ccccc1-n1nc(C2CC2)nc1-c1cn[n-]n1 ZINC000096133842 185104974 /nfs/dbraw/zinc/10/49/74/185104974.db2.gz MXTYERQVCHGLTB-UHFFFAOYSA-N -2 3 296.290 1.628 50 0 CDAAHL Cc1cccc(C(=O)N2CCCC[C@@H]2C(=O)[O-])c1[O-] ZINC000019422305 356485009 /nfs/dbraw/zinc/48/50/09/356485009.db2.gz IHYOXAZSIAVKMS-LLVKDONJSA-N -2 3 263.293 1.780 50 0 CDAAHL CCCCc1c([O-])nc(SCCC(=O)[O-])[n-]c1=O ZINC000008580286 170341902 /nfs/dbraw/zinc/34/19/02/170341902.db2.gz CZALNVNAHRJHAX-UHFFFAOYSA-N -3 3 272.326 1.385 50 0 CDAAHL Cc1ccc2nc(Nc3nc([O-])cc(=O)[n-]3)nc(C)c2c1 ZINC000009860934 170387621 /nfs/dbraw/zinc/38/76/21/170387621.db2.gz IHTOUADIHJQDJA-UHFFFAOYSA-N -2 3 283.291 1.779 50 0 CDAAHL CC(C)[C@H](CP(=O)([O-])[O-])NC(=O)Cc1ccccc1 ZINC000022554012 171390695 /nfs/dbraw/zinc/39/06/95/171390695.db2.gz GKCHZVCHJUBQIW-LBPRGKRZSA-N -2 3 285.280 1.548 50 0 CDAAHL O=c1c(CP(=O)([O-])[O-])cc2cccc3c2n1CC3 ZINC000012322060 358983323 /nfs/dbraw/zinc/98/33/23/358983323.db2.gz VDLRGNYTBLJSED-UHFFFAOYSA-N -2 3 265.205 1.235 50 0 CDAAHL Cc1[n-]n(-c2ccc(F)cc2)c2ncc(C(=O)[O-])c(=O)c1-2 ZINC000021729412 375096993 /nfs/dbraw/zinc/09/69/93/375096993.db2.gz UBIUQUFTPYOZGD-UHFFFAOYSA-N -2 3 287.250 1.860 50 0 CDAAHL O=C([O-])c1cc(=O)[n-]c(-c2ccc(Cl)cc2)n1 ZINC000049470022 304220073 /nfs/dbraw/zinc/22/00/73/304220073.db2.gz CKGHKABQBNRCMM-UHFFFAOYSA-N -2 3 250.641 1.789 50 0 CDAAHL O=C(C[C@@H]1SC(=O)[N-]C1=O)Nc1ccccc1[O-] ZINC000000985988 391633265 /nfs/dbraw/zinc/63/32/65/391633265.db2.gz QIQMFRHXYDLILE-QMMMGPOBSA-N -2 3 266.278 1.072 50 0 CDAAHL C[C@@H](C(=O)[O-])N(C(=O)c1ccc2n[n-]nc2c1)C1CC1 ZINC000262645523 149088362 /nfs/dbraw/zinc/08/83/62/149088362.db2.gz QVYHTHOLCMXWIU-ZETCQYMHSA-N -2 3 274.280 1.036 50 0 CDAAHL O=S(=O)(C=C([O-])c1ccc(Cl)cc1)c1ncn[n-]1 ZINC000005763331 170138489 /nfs/dbraw/zinc/13/84/89/170138489.db2.gz ZKZWCBSLVIKCBB-UHFFFAOYSA-N -2 3 285.712 1.115 50 0 CDAAHL O=S(=O)(C=C([O-])c1ccc(Cl)cc1)c1nnc[n-]1 ZINC000005763331 170138490 /nfs/dbraw/zinc/13/84/90/170138490.db2.gz ZKZWCBSLVIKCBB-UHFFFAOYSA-N -2 3 285.712 1.115 50 0 CDAAHL Cc1c(CC(=O)[O-])c(=O)oc2cc([O-])cc([O-])c12 ZINC000019701838 356496056 /nfs/dbraw/zinc/49/60/56/356496056.db2.gz DGQGXWYXJGUYJU-UHFFFAOYSA-N -3 3 250.206 1.140 50 0 biogenic CDAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccc1 ZINC000100548174 374157449 /nfs/dbraw/zinc/15/74/49/374157449.db2.gz KOLCFQXKOSCDED-VXGBXAGGSA-N -2 3 284.319 1.014 50 0 CDAAHL C[C@@H](O)CNc1c(C(=O)[O-])cnc2ccc(C(=O)[O-])cc21 ZINC000005610156 170119411 /nfs/dbraw/zinc/11/94/11/170119411.db2.gz FQOJMAKCNZGDLT-SSDOTTSWSA-N -2 3 290.275 1.424 50 0 CDAAHL O=C([O-])c1ccc(C=NNC(=O)c2ccc([O-])cc2)cc1 ZINC000254814027 748209706 /nfs/dbraw/zinc/20/97/06/748209706.db2.gz TWOCBIHHRQIPFE-UHFFFAOYSA-N -2 3 284.271 1.854 50 0 CDAAHL C[C@@H]([N-]S(=O)(=O)c1c(Cl)cccc1Cl)C(=O)[O-] ZINC000000074733 355884639 /nfs/dbraw/zinc/88/46/39/355884639.db2.gz PAUBDKVONJBMDJ-RXMQYKEDSA-N -2 3 298.147 1.745 50 0 CDAAHL Cc1cc(=O)[n-]c(NCc2ccc(C(=O)[O-])cc2)n1 ZINC000011769972 360290207 /nfs/dbraw/zinc/29/02/07/360290207.db2.gz AUWHRXCSKYZUFB-UHFFFAOYSA-N -2 3 259.265 1.389 50 0 CDAAHL C[C@H](O)CNc1c(C(=O)[O-])cnc2ccc(C(=O)[O-])cc21 ZINC000005610154 170119447 /nfs/dbraw/zinc/11/94/47/170119447.db2.gz FQOJMAKCNZGDLT-ZETCQYMHSA-N -2 3 290.275 1.424 50 0 CDAAHL COCCCC(=O)Nc1ccc(C(=O)[O-])cc1[O-] ZINC000095034464 373688463 /nfs/dbraw/zinc/68/84/63/373688463.db2.gz BVBPTQVJGZFBRR-UHFFFAOYSA-N -2 3 253.254 1.456 50 0 CDAAHL O=C([O-])c1nccnc1-c1nc2ccccc2c(=O)[n-]1 ZINC000000119321 304284089 /nfs/dbraw/zinc/28/40/89/304284089.db2.gz NJOWLSOJSANODJ-UHFFFAOYSA-N -2 3 268.232 1.078 50 0 CDAAHL O=C([O-])C[C@H]1N=C(Nc2nc3ccccc3s2)[N-]C1=O ZINC000002458625 355971009 /nfs/dbraw/zinc/97/10/09/355971009.db2.gz OOKBFPXIGJABNN-SSDOTTSWSA-N -2 3 290.304 1.037 50 0 CDAAHL Cc1ccc([O-])c(C(=O)N2CCCC[C@H]2C(=O)[O-])c1 ZINC000019407958 356484780 /nfs/dbraw/zinc/48/47/80/356484780.db2.gz VOTZOMBROMEQRD-NSHDSACASA-N -2 3 263.293 1.780 50 0 CDAAHL CN(C)C[P@](=O)([O-])[C@H](Cc1ccco1)C(=O)[O-] ZINC000004855554 170030803 /nfs/dbraw/zinc/03/08/03/170030803.db2.gz IVDNRJXRPBCLTL-SECBINFHSA-N -2 3 261.214 1.065 50 0 CDAAHL CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)Nc1n[n-]c(-c2ccco2)n1 ZINC000071285944 628653914 /nfs/dbraw/zinc/65/39/14/628653914.db2.gz LJAZOLIZISLREZ-SFYZADRCSA-N -2 3 290.279 1.360 50 0 CDAAHL CC(C)OCc1n[n-]c(=O)n1-c1cccc(C(=O)[O-])c1 ZINC000065433603 363268768 /nfs/dbraw/zinc/26/87/68/363268768.db2.gz KXGTYBCRKONZSC-UHFFFAOYSA-N -2 3 277.280 1.184 50 0 CDAAHL Cc1[n-][nH]c(=O)c1C(c1ccco1)c1c(C)[n-][nH]c1=O ZINC000004008582 356014996 /nfs/dbraw/zinc/01/49/96/356014996.db2.gz DVAUAHFDNKWRKC-UHFFFAOYSA-N -2 3 274.280 1.934 50 0 CDAAHL Cc1ccc2c(C)nc(Nc3nc([O-])cc(=O)[n-]3)nc2c1 ZINC000004855421 170030940 /nfs/dbraw/zinc/03/09/40/170030940.db2.gz NYZAXMXFBCRLDC-UHFFFAOYSA-N -2 3 283.291 1.779 50 0 CDAAHL O=C([O-])c1ccccc1C=NNC(=O)c1ccccc1[O-] ZINC000254290349 774892718 /nfs/dbraw/zinc/89/27/18/774892718.db2.gz LKWPYHCNFYQEAH-UHFFFAOYSA-N -2 3 284.271 1.854 50 0 CDAAHL O=C([O-])c1cccn2nc(-c3ccccc3[O-])nc12 ZINC000082749638 178270256 /nfs/dbraw/zinc/27/02/56/178270256.db2.gz IVTANGGGPWRDHG-UHFFFAOYSA-N -2 3 255.233 1.800 50 0 CDAAHL CCC[C@H](CCCc1c([O-])nc(N)[n-]c1=O)C(=O)[O-] ZINC000039438674 363561520 /nfs/dbraw/zinc/56/15/20/363561520.db2.gz HRBUOJWEUDYCSY-SSDOTTSWSA-N -3 3 269.301 1.294 50 0 CDAAHL C[C@@H](c1cccs1)n1[n-]ccc1=NC(=O)CCC(=O)[O-] ZINC000254558310 375112568 /nfs/dbraw/zinc/11/25/68/375112568.db2.gz MFGSLTIKCNMQQA-VIFPVBQESA-N -2 3 293.348 1.779 50 0 CDAAHL O=C([O-])[C@@H]1CCCC[C@H]1C(=O)[N-]C1=NCCS1 ZINC000002750643 375314231 /nfs/dbraw/zinc/31/42/31/375314231.db2.gz NZIIWCFBUMGBRS-HTQZYQBOSA-N -2 3 256.327 1.096 50 0 CDAAHL CCC[C@@H]([N-]S(=O)(=O)c1cncc(Cl)c1)C(=O)[O-] ZINC000262615794 131241632 /nfs/dbraw/zinc/24/16/32/131241632.db2.gz BPFRPOWCZXZQAZ-SECBINFHSA-N -2 3 292.744 1.267 50 0 CDAAHL O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]CCC1=CCCCC1 ZINC000037731889 173652704 /nfs/dbraw/zinc/65/27/04/173652704.db2.gz KKOQODOQLOZQRP-UHFFFAOYSA-N -2 3 299.352 1.277 50 0 CDAAHL COc1cccc(-c2ncc(CC(=O)[O-])c(=O)[n-]2)c1 ZINC000036719692 362890072 /nfs/dbraw/zinc/89/00/72/362890072.db2.gz FBQCILZTHJEHFC-UHFFFAOYSA-N -2 3 260.249 1.073 50 0 CDAAHL O=C([O-])c1ccc(S(=O)(=O)[N-]CC2CC2)c(F)c1 ZINC000092114028 180327547 /nfs/dbraw/zinc/32/75/47/180327547.db2.gz FUTGKUZGSVXKMX-UHFFFAOYSA-N -2 3 273.285 1.212 50 0 CDAAHL O=C(CSc1nc([O-])cc(=O)[n-]1)Nc1ccccc1 ZINC000001225850 355929898 /nfs/dbraw/zinc/92/98/98/355929898.db2.gz FQLDHWDVXKGFAM-UHFFFAOYSA-N -2 3 277.305 1.206 50 0 CDAAHL O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1ccccc1[O-] ZINC000002568797 355975262 /nfs/dbraw/zinc/97/52/62/355975262.db2.gz ZSIOTNRWXQEMDQ-DTVLGXAZSA-N -2 3 273.288 1.854 50 0 CDAAHL O=P([O-])([O-])C12CC3CC(C1)CC(P(=O)([O-])[O-])(C3)C2 ZINC000003176928 375575820 /nfs/dbraw/zinc/57/58/20/375575820.db2.gz QELIZTPCIRIJDQ-UHFFFAOYSA-N -4 3 296.196 1.433 50 0 CDAAHL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(Cc1ccc(F)c(F)c1)C2 ZINC001704316107 1177686604 /nfs/dbraw/zinc/68/66/04/1177686604.db2.gz VUYYAWHCMVWXFU-OKILXGFUSA-N -2 3 297.257 1.326 50 0 CDAAHL O=P([O-])([O-])CCCCCCCCP(=O)([O-])[O-] ZINC000034744001 356818820 /nfs/dbraw/zinc/81/88/20/356818820.db2.gz VRAVNKVHQXXAQW-UHFFFAOYSA-N -4 3 274.190 1.682 50 0 CDAAHL O=C([O-])c1csc(S(=O)(=O)[N-]Cc2ccccc2)c1 ZINC000013305481 366456771 /nfs/dbraw/zinc/45/67/71/366456771.db2.gz OAABMOKCBWPHOW-UHFFFAOYSA-N -2 3 297.357 1.925 50 0 CDAAHL CCOc1cc(/C=C2\NC(=S)[N-]C2=O)cc(Cl)c1[O-] ZINC000100230843 358823149 /nfs/dbraw/zinc/82/31/49/358823149.db2.gz IZZGFKJBVRMOSO-YWEYNIOJSA-N -2 3 298.751 1.790 50 0 CDAAHL Cc1ccc(C(=O)[O-])cc1Nc1nc([O-])cs1 ZINC000011666878 358876783 /nfs/dbraw/zinc/87/67/83/358876783.db2.gz FJMBJQBIGUEUBJ-UHFFFAOYSA-N -2 3 250.279 1.735 50 0 CDAAHL O=C1[N-]C(=O)/C(=C/c2cc(Br)ccc2[O-])N1 ZINC000013940418 296355954 /nfs/dbraw/zinc/35/59/54/296355954.db2.gz ONMVOZLGRZYZPP-DAXSKMNVSA-N -2 3 283.081 1.335 50 0 CDAAHL Cc1ccc(NC(=O)CSc2nc([O-])cc(=O)[n-]2)cc1 ZINC000001195796 169691430 /nfs/dbraw/zinc/69/14/30/169691430.db2.gz MGDITBKYTWNYIY-UHFFFAOYSA-N -2 3 291.332 1.069 50 0 CDAAHL CCn1c(SCC(=O)[O-])nnc1-c1ccccc1[O-] ZINC000004808131 170020374 /nfs/dbraw/zinc/02/03/74/170020374.db2.gz CCRAINLNUZABID-UHFFFAOYSA-N -2 3 279.321 1.847 50 0 CDAAHL COCc1nc(=O)c2c(C)c(C(=O)[O-])sc2[n-]1 ZINC000046086202 293339628 /nfs/dbraw/zinc/33/96/28/293339628.db2.gz XDTQCBJZGNMWCO-UHFFFAOYSA-N -2 3 254.267 1.138 50 0 CDAAHL CCS(=O)(=O)[N-]c1n[n-]c(SCc2ccccc2)n1 ZINC000006352263 521686715 /nfs/dbraw/zinc/68/67/15/521686715.db2.gz SESUIKYMEYSPPA-UHFFFAOYSA-N -2 3 298.393 1.859 50 0 CDAAHL O=C([O-])c1ccc(NC(=O)C[C@H]2CCCO2)c([O-])c1 ZINC000087207970 345660639 /nfs/dbraw/zinc/66/06/39/345660639.db2.gz NRIFMBGKJKSYCZ-SECBINFHSA-N -2 3 265.265 1.598 50 0 CDAAHL O=c1cc(CP(=O)([O-])[O-])c2cc3c(cc2o1)OCO3 ZINC000032123984 391366694 /nfs/dbraw/zinc/36/66/94/391366694.db2.gz RMWCNOJRLBGOBW-UHFFFAOYSA-N -2 3 284.160 1.199 50 0 biogenic CDAAHL Cc1ccc2oc(=O)cc(CP(=O)([O-])[O-])c2c1 ZINC000020761105 171272122 /nfs/dbraw/zinc/27/21/22/171272122.db2.gz OCKUQBYWRYEQEJ-UHFFFAOYSA-N -2 3 254.178 1.779 50 0 biogenic CDAAHL CC(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])C2(C)C)cc1[O-] ZINC000071288433 176110342 /nfs/dbraw/zinc/11/03/42/176110342.db2.gz FVILRIFKIMXEHU-RYUDHWBXSA-N -2 3 291.303 1.890 50 0 CDAAHL O=C([O-])CCC[N-]C(=O)[C@](F)(Cl)C(F)(F)F ZINC000003093308 791754983 /nfs/dbraw/zinc/75/49/83/791754983.db2.gz NZZDVCXCNADEAV-ZCFIWIBFSA-N -2 3 265.590 1.434 50 0 CDAAHL C[C@@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)[O-] ZINC000000074484 355884070 /nfs/dbraw/zinc/88/40/70/355884070.db2.gz ADMRLEYIFPXHND-ZCFIWIBFSA-N -2 3 297.254 1.457 50 0 CDAAHL CC(C)C[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000004222982 356023069 /nfs/dbraw/zinc/02/30/69/356023069.db2.gz GUFIXTKYQDLBNA-MRVPVSSYSA-N -2 3 277.367 1.526 50 0 CDAAHL C[C@H]([N-]S(=O)(=O)c1c(Cl)cccc1Cl)C(=O)[O-] ZINC000000074730 355884200 /nfs/dbraw/zinc/88/42/00/355884200.db2.gz PAUBDKVONJBMDJ-YFKPBYRVSA-N -2 3 298.147 1.745 50 0 CDAAHL CCOC(=O)Cc1cc(=O)oc2cc([O-])cc([O-])c12 ZINC000026476643 356694204 /nfs/dbraw/zinc/69/42/04/356694204.db2.gz ONXVDIQDSYRPNN-UHFFFAOYSA-N -2 3 264.233 1.310 50 0 biogenic CDAAHL O=c1[n-]c(C(F)(F)F)cc([O-])c1Br ZINC000047218614 360800888 /nfs/dbraw/zinc/80/08/88/360800888.db2.gz RDUZXTMLSOIHIL-UHFFFAOYSA-N -2 3 257.993 1.862 50 0 CDAAHL CCC[C@H]([N-]S(=O)(=O)c1cncc(Cl)c1)C(=O)[O-] ZINC000262615802 535706199 /nfs/dbraw/zinc/70/61/99/535706199.db2.gz BPFRPOWCZXZQAZ-VIFPVBQESA-N -2 3 292.744 1.267 50 0 CDAAHL CC1(C)[C@H](C(=O)Nc2ncccc2[O-])[C@@H]1C(=O)[O-] ZINC000071283071 364552840 /nfs/dbraw/zinc/55/28/40/364552840.db2.gz JFOVBKHYWJTTLO-JGVFFNPUSA-N -2 3 250.254 1.083 50 0 CDAAHL COc1ccc(Cc2c([O-])[nH]c(=S)[n-]c2=O)cc1OC ZINC000009356205 170373634 /nfs/dbraw/zinc/37/36/34/170373634.db2.gz OTSUKFWMBCOQKE-UHFFFAOYSA-N -2 3 294.332 1.746 50 0 CDAAHL CC(C)N(C)S(=O)(=O)[N-]c1c([O-])cccc1F ZINC000096447409 528838651 /nfs/dbraw/zinc/83/86/51/528838651.db2.gz FRNCMCVCQTWZOO-UHFFFAOYSA-N -2 3 262.306 1.528 50 0 CDAAHL Cn1c(CCCCc2n[n-]c(=S)n2C)n[n-]c1=S ZINC000036646400 356876765 /nfs/dbraw/zinc/87/67/65/356876765.db2.gz NBEPSEZSFHGHCK-UHFFFAOYSA-N -2 3 284.414 1.834 50 0 CDAAHL CCCC[C@@H](CCCc1c([O-])nc(N)[n-]c1=O)C(=O)[O-] ZINC000005324940 170085989 /nfs/dbraw/zinc/08/59/89/170085989.db2.gz GKUGZXHGFDIPRF-QMMMGPOBSA-N -3 3 283.328 1.684 50 0 CDAAHL Cc1ccc([O-])c(C(=O)c2cnn3c(c2)n[n-]c3=S)c1 ZINC000006590011 170217039 /nfs/dbraw/zinc/21/70/39/170217039.db2.gz BQNUSUXAKQVCAA-UHFFFAOYSA-N -2 3 286.316 1.658 50 0 CDAAHL O=C([O-])CCc1nnc(C(=O)[N-]c2ccccc2F)s1 ZINC000034927193 356824158 /nfs/dbraw/zinc/82/41/58/356824158.db2.gz HWFNZIFXIBXUQY-UHFFFAOYSA-N -2 3 295.295 1.947 50 0 CDAAHL CC[C@@H](C)[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000013305377 366456139 /nfs/dbraw/zinc/45/61/39/366456139.db2.gz VBXOARTZLDPKNO-ZCFIWIBFSA-N -2 3 263.340 1.523 50 0 CDAAHL O=C(c1c[n-]c2n[nH]c(=O)c-2c1)c1ccccc1[O-] ZINC000003338816 358529020 /nfs/dbraw/zinc/52/90/20/358529020.db2.gz DWSGANAZDKXCMW-UHFFFAOYSA-N -2 3 255.233 1.600 50 0 CDAAHL C[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)[O-] ZINC000003335145 355999458 /nfs/dbraw/zinc/99/94/58/355999458.db2.gz KWFPRFAPKAJBSU-YFKPBYRVSA-N -2 3 298.147 1.745 50 0 CDAAHL CSCC[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000001895635 355954535 /nfs/dbraw/zinc/95/45/35/355954535.db2.gz STIVWJFLTMFQAK-SSDOTTSWSA-N -2 3 295.407 1.233 50 0 CDAAHL O=c1[n-]cc(Br)c([O-])c1Br ZINC000008672846 356144795 /nfs/dbraw/zinc/14/47/95/356144795.db2.gz HKXODMWXBCAVFQ-UHFFFAOYSA-N -2 3 268.892 1.606 50 0 CDAAHL O=C([O-])CC[C@@]1(c2ccc(Cl)cc2)NC(=O)[N-]C1=O ZINC000059519669 357430671 /nfs/dbraw/zinc/43/06/71/357430671.db2.gz ZTPASOPMPMWFCT-LBPRGKRZSA-N -2 3 282.683 1.240 50 0 CDAAHL Cc1[nH]c(=S)[n-]c(=O)c1Oc1ccc(=O)[n-]n1 ZINC000008575599 279104506 /nfs/dbraw/zinc/10/45/06/279104506.db2.gz QDLQQJZOOMDYKP-UHFFFAOYSA-N -2 3 252.255 1.067 50 0 CDAAHL C[C@@]1(P(=O)([O-])[O-])c2ccccc2O[P@]1(=O)[O-] ZINC000022591123 847604779 /nfs/dbraw/zinc/60/47/79/847604779.db2.gz QOJLTWOWHGWWQB-QMMMGPOBSA-N -3 3 264.110 1.615 50 0 CDAAHL CN(C)C[P@](=O)([O-])[C@H]1Cc2ccccc2[C@@H]1C(=O)[O-] ZINC000005501209 363197404 /nfs/dbraw/zinc/19/74/04/363197404.db2.gz AVXJHCOALLFXGU-RYUDHWBXSA-N -2 3 283.264 1.569 50 0 CDAAHL O=C([O-])CN(CCCc1ccccc1)CC(=O)[O-] ZINC000000191152 359284738 /nfs/dbraw/zinc/28/47/38/359284738.db2.gz UYGNATLCLXEGCB-UHFFFAOYSA-N -2 3 251.282 1.090 50 0 CDAAHL O=C([O-])Cc1csc([N-]C(=O)c2ccno2)n1 ZINC000061957863 357466270 /nfs/dbraw/zinc/46/62/70/357466270.db2.gz OOXSYPSVTLWBKZ-UHFFFAOYSA-N -2 3 253.239 1.011 50 0 CDAAHL CCOC(=O)c1c([O-])cc2oc(=O)cc([O-])c2c1O ZINC000044559898 175204195 /nfs/dbraw/zinc/20/41/95/175204195.db2.gz PXPLWDFHEMPLOG-UHFFFAOYSA-N -2 3 266.205 1.087 50 0 CDAAHL C[C@@H](CCCc1c([O-])[nH]c(=S)[n-]c1=O)C(=O)[O-] ZINC000019862293 348745210 /nfs/dbraw/zinc/74/52/10/348745210.db2.gz MGLCTCABVCLEJK-YFKPBYRVSA-N -3 3 258.299 1.594 50 0 CDAAHL C[C@@H](CCCC1C(=O)[N-]C(=S)N=C1[O-])C(=O)[O-] ZINC000019862293 348745211 /nfs/dbraw/zinc/74/52/11/348745211.db2.gz MGLCTCABVCLEJK-YFKPBYRVSA-N -3 3 258.299 1.594 50 0 CDAAHL O=C(CSc1nc([O-])cc(=O)[n-]1)Nc1ccccc1F ZINC000005095318 170065889 /nfs/dbraw/zinc/06/58/89/170065889.db2.gz ZAEAIHCSHAWPGD-UHFFFAOYSA-N -2 3 295.295 1.345 50 0 CDAAHL CC(C)CN(CC(=O)[O-])Cc1ccc(C(=O)[O-])o1 ZINC000534652173 328337707 /nfs/dbraw/zinc/33/77/07/328337707.db2.gz ISEGWVFPCRLPLO-UHFFFAOYSA-N -2 3 255.270 1.520 50 0 CDAAHL O=C([O-])CCC[N-]C(=O)[C@@](F)(Cl)C(F)(F)F ZINC000003093307 1161935387 /nfs/dbraw/zinc/93/53/87/1161935387.db2.gz NZZDVCXCNADEAV-LURJTMIESA-N -2 3 265.590 1.434 50 0 CDAAHL COC(=O)[C@@]([O-])(c1ccc([O-])c(Cl)c1)C(F)(F)F ZINC000002469696 375160423 /nfs/dbraw/zinc/16/04/23/375160423.db2.gz XVCGAMCXZAGHNH-VIFPVBQESA-N -2 3 284.617 1.969 50 0 CDAAHL CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1nnc(-c2ccco2)[n-]1 ZINC000071285943 176109814 /nfs/dbraw/zinc/10/98/14/176109814.db2.gz LJAZOLIZISLREZ-YUMQZZPRSA-N -2 3 290.279 1.360 50 0 CDAAHL CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1n[n-]c(-c2ccco2)n1 ZINC000071285943 176109816 /nfs/dbraw/zinc/10/98/16/176109816.db2.gz LJAZOLIZISLREZ-YUMQZZPRSA-N -2 3 290.279 1.360 50 0 CDAAHL CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1nc(-c2ccco2)n[n-]1 ZINC000071285943 176109817 /nfs/dbraw/zinc/10/98/17/176109817.db2.gz LJAZOLIZISLREZ-YUMQZZPRSA-N -2 3 290.279 1.360 50 0 CDAAHL Cc1ccc(NCC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc1 ZINC000002224183 369929839 /nfs/dbraw/zinc/92/98/39/369929839.db2.gz HHHYSJINAKBFKA-UHFFFAOYSA-N -4 3 295.168 1.088 50 0 CDAAHL O=C(NC(=O)c1ccccc1[O-])c1ccccc1[O-] ZINC000002453187 374621104 /nfs/dbraw/zinc/62/11/04/374621104.db2.gz QBPYSJJNOYHIPX-UHFFFAOYSA-N -2 3 257.245 1.668 50 0 in-vitro CDAAHL O=C([O-])c1ccc(I)c([O-])c1 ZINC000000161925 304245657 /nfs/dbraw/zinc/24/56/57/304245657.db2.gz UABBBWVTEWIIMN-UHFFFAOYSA-N -2 3 264.018 1.695 50 0 CDAAHL O=C([O-])[C@@H]1C[C@H]1C(=O)N1CCCc2cccc([O-])c21 ZINC000647737426 391028696 /nfs/dbraw/zinc/02/86/96/391028696.db2.gz YZDYESVGRZTOOY-NXEZZACHSA-N -2 3 261.277 1.392 50 0 CDAAHL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]Cc2ccco2)c1 ZINC000013093531 390207514 /nfs/dbraw/zinc/20/75/14/390207514.db2.gz BEVLKYCWPWIMMU-UHFFFAOYSA-N -2 3 299.279 1.595 50 0 CDAAHL CCOc1cc(/C=C2\NC(=O)[N-]C2=O)cc(Cl)c1[O-] ZINC000101694924 397812660 /nfs/dbraw/zinc/81/26/60/397812660.db2.gz UALCVDWPZVEKJF-YWEYNIOJSA-N -2 3 282.683 1.625 50 0 CDAAHL CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Cl)c1[O-] ZINC000014011261 528194633 /nfs/dbraw/zinc/19/46/33/528194633.db2.gz UALCVDWPZVEKJF-XBXARRHUSA-N -2 3 282.683 1.625 50 0 CDAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cccnc1 ZINC000004115332 356019156 /nfs/dbraw/zinc/01/91/56/356019156.db2.gz CZAKAAUTTLIMJM-UHFFFAOYSA-N -2 3 285.307 1.736 50 0 CDAAHL CCOCCc1c([O-])nc(SC(C)C)[n-]c1=O ZINC000013957200 356368459 /nfs/dbraw/zinc/36/84/59/356368459.db2.gz WAEPVSVROUGLCZ-UHFFFAOYSA-N -2 3 258.343 1.555 50 0 CDAAHL O=C([O-])c1cnc(-c2ccc(Cl)cc2)[n-]c1=O ZINC000020134333 171021909 /nfs/dbraw/zinc/02/19/09/171021909.db2.gz PGNZPCAAYIFNRG-UHFFFAOYSA-N -2 3 250.641 1.789 50 0 CDAAHL O=C([O-])c1ccc(NC(=O)C[C@@H]2CCCO2)c([O-])c1 ZINC000087207969 345660690 /nfs/dbraw/zinc/66/06/90/345660690.db2.gz NRIFMBGKJKSYCZ-VIFPVBQESA-N -2 3 265.265 1.598 50 0 CDAAHL O=C([O-])c1nccnc1C(=O)Nc1ccccc1[O-] ZINC000032095211 375883689 /nfs/dbraw/zinc/88/36/89/375883689.db2.gz YEEUXWOIGYJCKC-UHFFFAOYSA-N -2 3 259.221 1.133 50 0 CDAAHL Cc1cccc(C(=O)N2CCCC[C@H]2C(=O)[O-])c1[O-] ZINC000019422307 356484623 /nfs/dbraw/zinc/48/46/23/356484623.db2.gz IHYOXAZSIAVKMS-NSHDSACASA-N -2 3 263.293 1.780 50 0 CDAAHL O=C([O-])c1cc(Nc2nc([O-])cs2)cc(C(=O)[O-])c1 ZINC000016789974 366921489 /nfs/dbraw/zinc/92/14/89/366921489.db2.gz MEIDJNCEVZFTKZ-UHFFFAOYSA-N -3 3 280.261 1.124 50 0 CDAAHL O=C(C[C@H]1SC(=O)[N-]C1=O)Nc1ccccc1[O-] ZINC000000985989 391633007 /nfs/dbraw/zinc/63/30/07/391633007.db2.gz QIQMFRHXYDLILE-MRVPVSSYSA-N -2 3 266.278 1.072 50 0 CDAAHL Cc1ccc(C(=O)N2CC[C@@](F)(C(=O)[O-])C2)c([O-])c1 ZINC000262842530 149121532 /nfs/dbraw/zinc/12/15/32/149121532.db2.gz UYAALZYIRIWIBQ-ZDUSSCGKSA-N -2 3 267.256 1.339 50 0 CDAAHL CCN(CCC(=O)[O-])C(=O)c1cc(OC)ccc1[O-] ZINC000038022460 174003995 /nfs/dbraw/zinc/00/39/95/174003995.db2.gz XOXJFRLPJFXTLW-UHFFFAOYSA-N -2 3 267.281 1.338 50 0 CDAAHL CNc1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1 ZINC000002015588 355957470 /nfs/dbraw/zinc/95/74/70/355957470.db2.gz ZCNCWYFISJTFHB-UHFFFAOYSA-N -2 3 253.279 1.834 50 0 CDAAHL O=C([O-])[C@@H]1CCCCN1C(=O)c1ccc2n[n-]nc2c1 ZINC000037437535 304103889 /nfs/dbraw/zinc/10/38/89/304103889.db2.gz SOFFXELOQLFBFX-NSHDSACASA-N -2 3 274.280 1.037 50 0 CDAAHL O=C(Nc1cccnc1)c1c([O-])[n-]c2ccccc2c1=O ZINC000008974800 170360042 /nfs/dbraw/zinc/36/00/42/170360042.db2.gz UXUKVPGUKADHSZ-UHFFFAOYSA-N -2 3 281.271 1.881 50 0 CDAAHL COC(=O)CCCCSc1[n-]c(=O)nc2[n-]c(=O)[nH]c21 ZINC000006294731 170189120 /nfs/dbraw/zinc/18/91/20/170189120.db2.gz CSBILALCAJUMEB-UHFFFAOYSA-N -2 3 298.324 1.200 50 0 CDAAHL O=C([N-]Cc1ccco1)C(F)(F)C(=O)[N-]Cc1ccco1 ZINC000040546434 174324926 /nfs/dbraw/zinc/32/49/26/174324926.db2.gz VKHLNKVBDKTENI-UHFFFAOYSA-N -2 3 298.245 1.441 50 0 CDAAHL O=C([O-])C[C@@H]1SC(=O)N(c2ccc([O-])cc2)C1=O ZINC000001292827 355931393 /nfs/dbraw/zinc/93/13/93/355931393.db2.gz JORLYHNABIENJM-QMMMGPOBSA-N -2 3 267.262 1.435 50 0 CDAAHL O=S(=O)([N-]c1ccccn1)c1ccc([O-])cc1 ZINC000014983431 356402707 /nfs/dbraw/zinc/40/27/07/356402707.db2.gz KCPKHARJPAOWBX-UHFFFAOYSA-N -2 3 250.279 1.588 50 0 CDAAHL O=C1NCCCc2[n-]c(-c3n[n-]c(-c4ccccc4)n3)nc21 ZINC000095358770 358684423 /nfs/dbraw/zinc/68/44/23/358684423.db2.gz XKKIVHSMAUNCQK-UHFFFAOYSA-N -2 3 294.318 1.538 50 0 CDAAHL O=C1NCCCc2nc(-c3n[n-]c(-c4ccccc4)n3)[n-]c21 ZINC000095358770 358684425 /nfs/dbraw/zinc/68/44/25/358684425.db2.gz XKKIVHSMAUNCQK-UHFFFAOYSA-N -2 3 294.318 1.538 50 0 CDAAHL COc1ccc2c(c1)cc(CP(=O)([O-])[O-])c(=O)n2C ZINC000012296862 358910910 /nfs/dbraw/zinc/91/09/10/358910910.db2.gz SZSADMWUXNXFTN-UHFFFAOYSA-N -2 3 283.220 1.225 50 0 biogenic CDAAHL O=C([O-])[C@H]1CCCC[C@H]1C(=O)[N-]C1=NCCS1 ZINC000002750645 304181348 /nfs/dbraw/zinc/18/13/48/304181348.db2.gz NZIIWCFBUMGBRS-SFYZADRCSA-N -2 3 256.327 1.096 50 0 CDAAHL COC(=O)Cc1c(C)c2c([O-])cc([O-])cc2oc1=O ZINC000005547240 170111741 /nfs/dbraw/zinc/11/17/41/170111741.db2.gz MLXZZQOKSOVMSF-UHFFFAOYSA-N -2 3 264.233 1.228 50 0 biogenic CDAAHL Nc1nc([O-])c(CCCCCCC(=O)[O-])c(=O)[n-]1 ZINC000005494309 534748085 /nfs/dbraw/zinc/74/80/85/534748085.db2.gz DZBSSGOLJIFZFH-UHFFFAOYSA-N -3 3 255.274 1.048 50 0 CDAAHL Nc1nc([O-])c(CCCCCCC(=O)[O-])c(=O)[nH]1 ZINC000005494309 534748090 /nfs/dbraw/zinc/74/80/90/534748090.db2.gz DZBSSGOLJIFZFH-UHFFFAOYSA-N -2 3 255.274 1.048 50 0 CDAAHL CCOc1cc(/C=C2/NC(=S)[N-]C2=O)cc(Cl)c1[O-] ZINC000015800264 391791078 /nfs/dbraw/zinc/79/10/78/391791078.db2.gz IZZGFKJBVRMOSO-XBXARRHUSA-N -2 3 298.751 1.790 50 0 CDAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2F)c[nH]1 ZINC000022158147 171363311 /nfs/dbraw/zinc/36/33/11/171363311.db2.gz BFEAVAWQXNXRRO-UHFFFAOYSA-N -2 3 284.268 1.653 50 0 CDAAHL Cc1cc(=O)[n-]c(NN=Cc2ccc(O)cc2[O-])n1 ZINC000254371625 374473582 /nfs/dbraw/zinc/47/35/82/374473582.db2.gz RYZIIDSCZBDEEN-UHFFFAOYSA-N -2 3 260.253 1.348 50 0 CDAAHL O=C([O-])c1ccc([O-])c(I)c1 ZINC000000330968 304248854 /nfs/dbraw/zinc/24/88/54/304248854.db2.gz BJZXBZGGLXHODK-UHFFFAOYSA-N -2 3 264.018 1.695 50 0 in-vitro CDAAHL Cc1nc(Nc2nc([O-])cc(=O)[n-]2)nc2ccccc12 ZINC000005042800 170059614 /nfs/dbraw/zinc/05/96/14/170059614.db2.gz CRSKAHBHAIFILC-UHFFFAOYSA-N -2 3 269.264 1.471 50 0 CDAAHL O=C([O-])c1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1 ZINC000019507022 356488862 /nfs/dbraw/zinc/48/88/62/356488862.db2.gz CWFVRENNVRQCSN-UHFFFAOYSA-N -2 3 283.227 1.225 50 0 CDAAHL O=C([O-])CCCCC[N-]S(=O)(=O)c1ccccc1F ZINC000001795926 375504181 /nfs/dbraw/zinc/50/41/81/375504181.db2.gz OGSOMUCHWKIUPK-UHFFFAOYSA-N -2 3 289.328 1.749 50 0 CDAAHL Cc1c(CC(=O)NC(C)C)c(=O)oc2cc([O-])cc([O-])c12 ZINC000008490549 170337680 /nfs/dbraw/zinc/33/76/80/170337680.db2.gz MTNSVXYIHNTRCU-UHFFFAOYSA-N -2 3 291.303 1.580 50 0 biogenic CDAAHL CCCc1c([O-])n(-c2ccccc2)c(=S)[n-]c1=O ZINC000000229812 276288203 /nfs/dbraw/zinc/28/82/03/276288203.db2.gz PZZFOMONLVDIMT-JTQLQIEISA-N -2 3 262.334 1.851 50 0 CDAAHL Cc1c([O-])nc(Nc2nc3ccccc3o2)[n-]c1=O ZINC000005634700 1164527394 /nfs/dbraw/zinc/52/73/94/1164527394.db2.gz UWJXNZCLMWBIFC-UHFFFAOYSA-N -2 3 258.237 1.669 50 0 CDAAHL O=C(C=C1SC(=O)[N-]C1=O)Nc1ccccc1[O-] ZINC000013648132 356351716 /nfs/dbraw/zinc/35/17/16/356351716.db2.gz XLECWLMTQQLKME-YVMONPNESA-N -2 3 264.262 1.198 50 0 CDAAHL C[C@H](CS(=O)(=O)[N-]c1ccc(F)cc1F)C(=O)[O-] ZINC000019984013 356520839 /nfs/dbraw/zinc/52/08/39/356520839.db2.gz GYHMDCNQVRXCLW-ZCFIWIBFSA-N -2 3 279.264 1.427 50 0 CDAAHL CCOc1ccc(Cc2c([O-])nc(N)[n-]c2=O)cc1 ZINC000004950985 170044661 /nfs/dbraw/zinc/04/46/61/170044661.db2.gz VRIGLOLUKNDIKI-UHFFFAOYSA-N -2 3 261.281 1.047 50 0 CDAAHL COC(=O)c1cc([O-])cc(-c2cnc(C(=O)[O-])nc2)c1 ZINC000675070049 539085125 /nfs/dbraw/zinc/08/51/25/539085125.db2.gz PCYCHMNAPRVPQF-UHFFFAOYSA-N -2 3 274.232 1.334 50 0 CDAAHL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccccc1[O-])C2=O ZINC000000189947 355894757 /nfs/dbraw/zinc/89/47/57/355894757.db2.gz LOCUVUONCCLSGK-UHFFFAOYSA-N -2 3 283.239 1.891 50 0 CDAAHL CCCCCc1nc(N)[n-]c(=O)c1CCCCC(=O)[O-] ZINC000019892769 348745115 /nfs/dbraw/zinc/74/51/15/348745115.db2.gz HRUUKUPZPHGQSP-UHFFFAOYSA-N -2 3 281.356 1.882 50 0 CDAAHL O=C([O-])CCC[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000003456814 356003733 /nfs/dbraw/zinc/00/37/33/356003733.db2.gz QRUVUMIXEOUSQI-UHFFFAOYSA-N -2 3 279.264 1.108 50 0 CDAAHL O=c1c(CP(=O)([O-])[O-])cc2cccc3c2n1CCC3 ZINC000012322956 358984932 /nfs/dbraw/zinc/98/49/32/358984932.db2.gz KUBAOONXISUWTL-UHFFFAOYSA-N -2 3 279.232 1.625 50 0 CDAAHL O=C([O-])c1cccc(S(=O)(=O)[N-]CC(F)(F)F)c1 ZINC000003887755 356011945 /nfs/dbraw/zinc/01/19/45/356011945.db2.gz HWLSXRKETRVKLM-UHFFFAOYSA-N -2 3 283.227 1.225 50 0 CDAAHL C/C(=C/Cc1c([O-])cc2oc(C)cc(=O)c2c1[O-])CO ZINC000014650350 356394320 /nfs/dbraw/zinc/39/43/20/356394320.db2.gz UXNWJSOMYWKDPT-BAQGIRSFSA-N -2 3 276.288 1.994 50 0 biogenic,in-vitro CDAAHL Cc1ccc(C(=O)N2CCOC[C@H]2CC(=O)[O-])c([O-])c1 ZINC000129392616 358282168 /nfs/dbraw/zinc/28/21/68/358282168.db2.gz ZLHRVKXAGHAOLW-SNVBAGLBSA-N -2 3 279.292 1.016 50 0 CDAAHL Cc1cc(=O)[n-]c(SCSc2nc(C)cc(=O)[n-]2)n1 ZINC000018247539 170749233 /nfs/dbraw/zinc/74/92/33/170749233.db2.gz OVVNXNJCMAILHO-UHFFFAOYSA-N -2 3 296.377 1.312 50 0 CDAAHL O=C([O-])C1=NN(c2nc3ccccc3[n-]2)C(=O)CC1 ZINC000003886058 260013401 /nfs/dbraw/zinc/01/34/01/260013401.db2.gz DUGCHUBWLUWFQS-UHFFFAOYSA-N -2 3 258.237 1.130 50 0 CDAAHL CC(C)[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)[O-] ZINC000003887280 356011800 /nfs/dbraw/zinc/01/18/00/356011800.db2.gz PQVVECYLSLMVBT-JTQLQIEISA-N -2 3 275.301 1.213 50 0 CDAAHL O=c1[n-]cnc2c1C(c1ccccc1)c1c(=O)[n-]cnc1O2 ZINC000009186953 356204516 /nfs/dbraw/zinc/20/45/16/356204516.db2.gz UDZRRRRTMBRJHA-UHFFFAOYSA-N -2 3 294.270 1.139 50 0 CDAAHL Cc1ccc([O-])c(C(=O)N2CCCC[C@@H]2C(=O)[O-])c1 ZINC000019407956 356484773 /nfs/dbraw/zinc/48/47/73/356484773.db2.gz VOTZOMBROMEQRD-LLVKDONJSA-N -2 3 263.293 1.780 50 0 CDAAHL O=C([O-])C[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000003270788 355997661 /nfs/dbraw/zinc/99/76/61/355997661.db2.gz HIBGRSZLZBKARM-UHFFFAOYSA-N -2 3 283.227 1.068 50 0 CDAAHL Cc1ccc(C(=O)N2CCO[C@H](CC(=O)[O-])C2)c([O-])c1 ZINC000091292430 180123781 /nfs/dbraw/zinc/12/37/81/180123781.db2.gz BSIKECZCJJJTKB-SNVBAGLBSA-N -2 3 279.292 1.016 50 0 CDAAHL CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000000264941 355899930 /nfs/dbraw/zinc/89/99/30/355899930.db2.gz NFORIPALKNQHIR-MRVPVSSYSA-N -2 3 263.340 1.136 50 0 CDAAHL O=c1[n-]c(=S)[nH]c([O-])c1Cc1ccc(F)cc1 ZINC000009190215 378440603 /nfs/dbraw/zinc/44/06/03/378440603.db2.gz HRUJIEPFJDYSDC-UHFFFAOYSA-N -2 3 252.270 1.906 50 0 CDAAHL Cc1cc(Br)c([O-])c(C(=O)Nc2nn[n-]n2)c1 ZINC000094155558 301069328 /nfs/dbraw/zinc/06/93/28/301069328.db2.gz MNDBHUPYIAHHCH-UHFFFAOYSA-N -2 3 298.100 1.229 50 0 CDAAHL COCc1cc(=O)c2c([O-])n(-c3ccccc3)nc2[n-]1 ZINC000004385478 356029168 /nfs/dbraw/zinc/02/91/68/356029168.db2.gz SAHOTZFEIPEMDD-UHFFFAOYSA-N -2 3 271.276 1.154 50 0 CDAAHL Cc1ccc(C(=O)N2CCOC[C@@H]2CC(=O)[O-])c([O-])c1 ZINC000129392451 358282089 /nfs/dbraw/zinc/28/20/89/358282089.db2.gz ZLHRVKXAGHAOLW-JTQLQIEISA-N -2 3 279.292 1.016 50 0 CDAAHL CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000013305882 366453497 /nfs/dbraw/zinc/45/34/97/366453497.db2.gz BGNDDEDUKDPVOT-UHFFFAOYSA-N -2 3 263.340 1.523 50 0 CDAAHL CC[C@H](C(=O)[O-])N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000191407686 130232686 /nfs/dbraw/zinc/23/26/86/130232686.db2.gz SGIBBZFUWIDCML-GFCCVEGCSA-N -2 3 292.335 1.013 50 0 CDAAHL O=C([O-])C[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000000074725 355884213 /nfs/dbraw/zinc/88/42/13/355884213.db2.gz QRVMUGYJNLHEJY-UHFFFAOYSA-N -2 3 284.120 1.356 50 0 CDAAHL CC(C)COc1ccc(Cc2c([O-])nc(N)[n-]c2=O)cc1 ZINC000017784460 528156439 /nfs/dbraw/zinc/15/64/39/528156439.db2.gz NTIFWVVGQXFBBI-UHFFFAOYSA-N -2 3 289.335 1.683 50 0 CDAAHL O=P([O-])([O-])Cc1ccc(I)cc1 ZINC000071772455 390619058 /nfs/dbraw/zinc/61/90/58/390619058.db2.gz BDANDIDWNKWDKL-UHFFFAOYSA-N -2 3 298.016 1.969 50 0 CDAAHL COc1cc(/C=C2\NC(=O)[N-]C2=O)cc(Cl)c1[O-] ZINC000100321849 398109940 /nfs/dbraw/zinc/10/99/40/398109940.db2.gz OZVBOLGDSOHGET-CLTKARDFSA-N -2 3 268.656 1.235 50 0 CDAAHL O=C([O-])C[C@@H]1N=C(Nc2nc3ccccc3s2)[N-]C1=O ZINC000002458622 169792851 /nfs/dbraw/zinc/79/28/51/169792851.db2.gz OOKBFPXIGJABNN-ZETCQYMHSA-N -2 3 290.304 1.037 50 0 CDAAHL Cc1ccc(C(=O)NC[C@@H](CC2CC2)C(=O)[O-])c([O-])c1 ZINC000405730637 289447087 /nfs/dbraw/zinc/44/70/87/289447087.db2.gz WRDRBPHZNGYNDM-LLVKDONJSA-N -2 3 277.320 1.931 50 0 CDAAHL COc1cc(/C=C2\NC(=S)[N-]C2=O)cc(Cl)c1[O-] ZINC000103765144 358932935 /nfs/dbraw/zinc/93/29/35/358932935.db2.gz FGJCNBGPXWJBFO-CLTKARDFSA-N -2 3 284.724 1.399 50 0 CDAAHL CC(C)[C@H](CC(=O)[O-])NC(=O)c1cc([O-])cc(C(=O)[O-])c1 ZINC000426534443 360680974 /nfs/dbraw/zinc/68/09/74/360680974.db2.gz KJWSHMIZNJZLBQ-NSHDSACASA-N -3 3 295.291 1.320 50 0 CDAAHL O=C([O-])c1cc([O-])cc(I)c1 ZINC000075629353 304226326 /nfs/dbraw/zinc/22/63/26/304226326.db2.gz TXKUCBMEOVINQX-UHFFFAOYSA-N -2 3 264.018 1.695 50 0 CDAAHL Cc1cccc2c(C)nc(Nc3nc([O-])cc(=O)[n-]3)nc12 ZINC000004957420 326813380 /nfs/dbraw/zinc/81/33/80/326813380.db2.gz UAQVPGWPOALIJK-UHFFFAOYSA-N -2 3 283.291 1.779 50 0 CDAAHL O=C(N=c1[n-]nc2ccccn21)c1cc(-c2ccco2)[n-]n1 ZINC000030691591 356751938 /nfs/dbraw/zinc/75/19/38/356751938.db2.gz YQRNBNUAEUQZED-UHFFFAOYSA-N -2 3 294.274 1.387 50 0 CDAAHL O=C(N=c1[n-]nc2ccccn21)c1cc(-c2ccco2)n[n-]1 ZINC000030691591 356751941 /nfs/dbraw/zinc/75/19/41/356751941.db2.gz YQRNBNUAEUQZED-UHFFFAOYSA-N -2 3 294.274 1.387 50 0 CDAAHL CCc1nnc([N-]C(=O)c2c(C)coc2CC(=O)[O-])s1 ZINC000585134478 342215610 /nfs/dbraw/zinc/21/56/10/342215610.db2.gz VPDPKTMCIWRSDN-UHFFFAOYSA-N -2 3 295.320 1.881 50 0 CDAAHL CC(C)CC[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000092114073 180327303 /nfs/dbraw/zinc/32/73/03/180327303.db2.gz ITCVVNJISXEHCI-UHFFFAOYSA-N -2 3 289.328 1.848 50 0 CDAAHL CCO[N-]C(=O)[C@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000089988711 286187001 /nfs/dbraw/zinc/18/70/01/286187001.db2.gz QQMKDMKXOVYCQF-LLVKDONJSA-N -2 3 278.308 1.065 50 0 CDAAHL COc1ccc(C(=O)NC2(CC(=O)[O-])CC2)c([O-])c1 ZINC000398320456 345289224 /nfs/dbraw/zinc/28/92/24/345289224.db2.gz GMPAACORODOUTJ-UHFFFAOYSA-N -2 3 265.265 1.138 50 0 CDAAHL O=C([O-])CCCCC[N-]S(=O)(=O)c1cccs1 ZINC000002679715 375294345 /nfs/dbraw/zinc/29/43/45/375294345.db2.gz ZFFRCIYEOHXRIZ-UHFFFAOYSA-N -2 3 277.367 1.671 50 0 CDAAHL O=C([O-])c1[n-]c(=O)c(Br)cc1Cl ZINC000217049400 304283274 /nfs/dbraw/zinc/28/32/74/304283274.db2.gz FFKDHGARKXZDSN-UHFFFAOYSA-N -2 3 252.451 1.901 50 0 CDAAHL O=C([O-])c1ccc2c3c(ccc(C(=O)[O-])c13)C(=O)[N-]C2=O ZINC000003099348 304254245 /nfs/dbraw/zinc/25/42/45/304254245.db2.gz NFOKRVXFAWSKMU-UHFFFAOYSA-N -3 3 285.211 1.695 50 0 CDAAHL Cc1[nH]c(=S)[n-]c(=O)c1Cc1ccc(C(=O)[O-])o1 ZINC000005818084 170143451 /nfs/dbraw/zinc/14/34/51/170143451.db2.gz WDLVTUDAEXKWTH-UHFFFAOYSA-N -2 3 266.278 1.623 50 0 CDAAHL Nc1nc(-c2ccccc2)c(CCCCC(=O)[O-])c(=O)[n-]1 ZINC000005324976 341997544 /nfs/dbraw/zinc/99/75/44/341997544.db2.gz CONXXRRCNONNAX-UHFFFAOYSA-N -2 3 287.319 1.817 50 0 CDAAHL O=C([O-])c1ccc(CNC2(c3nn[n-]n3)CCCC2)cc1 ZINC000263423270 362795485 /nfs/dbraw/zinc/79/54/85/362795485.db2.gz PPDKRYKNRUCZFN-UHFFFAOYSA-N -2 3 287.323 1.457 50 0 CDAAHL O=C([O-])c1ccc(CNC2(c3nnn[n-]3)CCCC2)cc1 ZINC000263423270 362795494 /nfs/dbraw/zinc/79/54/94/362795494.db2.gz PPDKRYKNRUCZFN-UHFFFAOYSA-N -2 3 287.323 1.457 50 0 CDAAHL CCOc1ccc(-n2c([O-])cc(=O)[n-]c2=S)cc1 ZINC000000191679 355894417 /nfs/dbraw/zinc/89/44/17/355894417.db2.gz GYZMDSSTMINRRY-UHFFFAOYSA-N -2 3 264.306 1.223 50 0 CDAAHL O=C([O-])c1cnc(-c2ccc(F)c(F)c2)[n-]c1=O ZINC000050103000 357229259 /nfs/dbraw/zinc/22/92/59/357229259.db2.gz XHYQAUAWZOKENT-UHFFFAOYSA-N -2 3 252.176 1.413 50 0 CDAAHL COc1ccc(C(=O)N2C[C@H](C(=O)[O-])CC[C@@H]2C)c([O-])c1 ZINC000263523074 397869519 /nfs/dbraw/zinc/86/95/19/397869519.db2.gz RYFOXUWXINULDK-VHSXEESVSA-N -2 3 293.319 1.726 50 0 CDAAHL Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1 ZINC000001670309 355945957 /nfs/dbraw/zinc/94/59/57/355945957.db2.gz FQQBKLWSOPUVAC-UHFFFAOYSA-N -2 3 292.316 1.768 50 0 CDAAHL COc1cc([C@@H]2N[C@H](C(=O)[O-])CS2)cc(Cl)c1[O-] ZINC000000087613 358568600 /nfs/dbraw/zinc/56/86/00/358568600.db2.gz QCPFZFRUKODSMQ-OIBJUYFYSA-N -2 3 289.740 1.842 50 0 CDAAHL O=C([O-])c1cc(NC(=O)c2nc[n-]n2)ccc1Cl ZINC000019418849 304226148 /nfs/dbraw/zinc/22/61/48/304226148.db2.gz MOXINCQZBWIMAU-UHFFFAOYSA-N -2 3 266.644 1.409 50 0 CDAAHL O=C([O-])C[C@H]1SC(=O)N(c2ccc([O-])cc2)C1=O ZINC000001292826 355931314 /nfs/dbraw/zinc/93/13/14/355931314.db2.gz JORLYHNABIENJM-MRVPVSSYSA-N -2 3 267.262 1.435 50 0 CDAAHL CC(=O)C(Sc1n[n-]c(C(F)(F)F)n1)=C(C)[O-] ZINC000100374450 358828585 /nfs/dbraw/zinc/82/85/85/358828585.db2.gz NMDPKPLTDUXSIU-UHFFFAOYSA-N -2 3 267.232 1.462 50 0 CDAAHL CC(=O)C(Sc1nc(C(F)(F)F)n[n-]1)=C(C)[O-] ZINC000100374450 358828589 /nfs/dbraw/zinc/82/85/89/358828589.db2.gz NMDPKPLTDUXSIU-UHFFFAOYSA-N -2 3 267.232 1.462 50 0 CDAAHL O=C([O-])[C@H]1CCCC[C@@H]1C(=O)[N-]C1=NCCS1 ZINC000002750644 169825229 /nfs/dbraw/zinc/82/52/29/169825229.db2.gz NZIIWCFBUMGBRS-YUMQZZPRSA-N -2 3 256.327 1.096 50 0 CDAAHL CC(C)C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)[O-] ZINC000006364545 170195552 /nfs/dbraw/zinc/19/55/52/170195552.db2.gz DNXZNZQLHQZNLP-JTQLQIEISA-N -2 3 289.328 1.603 50 0 CDAAHL CC1(C)[C@H](C(=O)Nc2n[n-]c(-c3ccco3)n2)[C@@H]1C(=O)[O-] ZINC000071285939 628653931 /nfs/dbraw/zinc/65/39/31/628653931.db2.gz LJAZOLIZISLREZ-JGVFFNPUSA-N -2 3 290.279 1.360 50 0 CDAAHL CCC[C@@H](NC(=O)c1cc(C)ccc1[O-])c1nnn[n-]1 ZINC000092424878 180383761 /nfs/dbraw/zinc/38/37/61/180383761.db2.gz AVGLWBBWQWLIHP-SNVBAGLBSA-N -2 3 275.312 1.485 50 0 CDAAHL CCC[C@@H](NC(=O)c1cc(C)ccc1[O-])c1nn[n-]n1 ZINC000092424878 180383762 /nfs/dbraw/zinc/38/37/62/180383762.db2.gz AVGLWBBWQWLIHP-SNVBAGLBSA-N -2 3 275.312 1.485 50 0 CDAAHL O=C([O-])CC[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000000074727 355884096 /nfs/dbraw/zinc/88/40/96/355884096.db2.gz ALZFPJUXLAZZRV-UHFFFAOYSA-N -2 3 298.147 1.746 50 0 CDAAHL O=C([O-])Cn1nc2c3cc(F)ccc3[n-]cc-2c1=O ZINC000102921807 397881293 /nfs/dbraw/zinc/88/12/93/397881293.db2.gz PHLOWUXVUVVAES-UHFFFAOYSA-N -2 3 261.212 1.053 50 0 CDAAHL COc1ccc([O-])c(C(=O)N2CCCC[C@H]2CC(=O)[O-])c1 ZINC000038025252 174009540 /nfs/dbraw/zinc/00/95/40/174009540.db2.gz QLAGTCJBJJGMSG-JTQLQIEISA-N -2 3 293.319 1.870 50 0 CDAAHL O=C(Nc1ncccc1[O-])c1c(=O)[nH]c2ccccc2c1[O-] ZINC000100505164 356771637 /nfs/dbraw/zinc/77/16/37/356771637.db2.gz WFBZVTNERBMNAV-UHFFFAOYSA-N -2 3 297.270 1.587 50 0 CDAAHL CC(C)[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)[O-] ZINC000003887281 356012045 /nfs/dbraw/zinc/01/20/45/356012045.db2.gz PQVVECYLSLMVBT-SNVBAGLBSA-N -2 3 275.301 1.213 50 0 CDAAHL Cc1noc(C)c1S(=O)(=O)[N-][C@@H](CC(C)C)C(=O)[O-] ZINC000011755510 360279006 /nfs/dbraw/zinc/27/90/06/360279006.db2.gz DCVMNWJUOHRKGP-VIFPVBQESA-N -2 3 290.341 1.069 50 0 CDAAHL O=C([O-])[C@@H](NC(=O)c1cc([O-])ccc1F)C1CC1 ZINC000426737576 360700894 /nfs/dbraw/zinc/70/08/94/360700894.db2.gz XDIZIBZWEDZFDE-JTQLQIEISA-N -2 3 253.229 1.124 50 0 CDAAHL Cc1ccc(C(=O)N2CC[C@](F)(C(=O)[O-])C2)c([O-])c1 ZINC000262842527 526131232 /nfs/dbraw/zinc/13/12/32/526131232.db2.gz UYAALZYIRIWIBQ-CYBMUJFWSA-N -2 3 267.256 1.339 50 0 CDAAHL C[C@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)[O-] ZINC000000074482 355884367 /nfs/dbraw/zinc/88/43/67/355884367.db2.gz ADMRLEYIFPXHND-LURJTMIESA-N -2 3 297.254 1.457 50 0 CDAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccn1 ZINC000004535160 356035001 /nfs/dbraw/zinc/03/50/01/356035001.db2.gz FUHTWHPXHRGRDR-UHFFFAOYSA-N -2 3 285.307 1.736 50 0 CDAAHL O=C([O-])CCNc1c(C(=O)[O-])cnc2ccccc21 ZINC000004005597 169928855 /nfs/dbraw/zinc/92/88/55/169928855.db2.gz PMPLCIKBEQWTOL-UHFFFAOYSA-N -2 3 260.249 1.820 50 0 CDAAHL Cc1nc2[n-]c(C(=O)[O-])nn2c(=O)c1Cc1ccccc1 ZINC000010013423 170394827 /nfs/dbraw/zinc/39/48/27/170394827.db2.gz DCIPJQUOUGEZNF-UHFFFAOYSA-N -2 3 284.275 1.427 50 0 CDAAHL O=c1cc(C[P@@](=O)([O-])CCc2ccccc2)[nH]c(=O)[n-]1 ZINC000020733349 171271078 /nfs/dbraw/zinc/27/10/78/171271078.db2.gz IGGFSQHUZMLVSP-UHFFFAOYSA-N -2 3 294.247 1.076 50 0 CDAAHL Cc1ncc2c(c1O)[C@H](c1c([O-])[nH]c(=S)[n-]c1=O)OC2 ZINC000008575497 377037937 /nfs/dbraw/zinc/03/79/37/377037937.db2.gz HBNJRNHOHBBGNT-SECBINFHSA-N -2 3 293.304 1.167 50 0 biogenic CDAAHL Cc1ncc2c(c1[O-])[C@H](c1c([O-])[nH]c(=S)[n-]c1=O)OC2 ZINC000008575497 377037943 /nfs/dbraw/zinc/03/79/43/377037943.db2.gz HBNJRNHOHBBGNT-SECBINFHSA-N -3 3 293.304 1.167 50 0 biogenic CDAAHL CC(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)cc1[O-] ZINC000071288435 278248241 /nfs/dbraw/zinc/24/82/41/278248241.db2.gz FVILRIFKIMXEHU-NEPJUHHUSA-N -2 3 291.303 1.890 50 0 CDAAHL O=C([O-])CCCC[N-]S(=O)(=O)c1ccccc1F ZINC000001795924 375504166 /nfs/dbraw/zinc/50/41/66/375504166.db2.gz ODDIXKXUHKRMES-UHFFFAOYSA-N -2 3 275.301 1.359 50 0 CDAAHL C[C@H](CS(=O)(=O)[N-]c1cccc(F)c1)C(=O)[O-] ZINC000019983998 356520847 /nfs/dbraw/zinc/52/08/47/356520847.db2.gz CDDMXDNZTJAPOV-SSDOTTSWSA-N -2 3 261.274 1.288 50 0 CDAAHL Cc1ccc(C(=O)OCc2nc([O-])cc(=O)[n-]2)c(C)c1 ZINC000089612096 366887381 /nfs/dbraw/zinc/88/73/81/366887381.db2.gz DYRSDRYZWJEXLK-UHFFFAOYSA-N -2 3 274.276 1.862 50 0 CDAAHL O=C([O-])COCc1n[n-]c(=S)n1-c1ccccc1 ZINC000000191388 342088814 /nfs/dbraw/zinc/08/88/14/342088814.db2.gz SJOPOCAMVOAYHH-UHFFFAOYSA-N -2 3 265.294 1.157 50 0 CDAAHL Cc1cc(NCc2nn[n-]n2)nc(-c2ccccc2[O-])n1 ZINC000091575470 180197309 /nfs/dbraw/zinc/19/73/09/180197309.db2.gz WYWVEMOXCOICPL-UHFFFAOYSA-N -2 3 283.295 1.283 50 0 CDAAHL CCCCCCc1c([O-])nc(SCC(=O)[O-])[n-]c1=O ZINC000020065852 356524112 /nfs/dbraw/zinc/52/41/12/356524112.db2.gz SDDFHJUILKEVTJ-UHFFFAOYSA-N -3 3 286.353 1.775 50 0 CDAAHL COc1ccc(Cc2ncc(C(=O)[O-])c(=O)[n-]2)cc1 ZINC000036719693 356878648 /nfs/dbraw/zinc/87/86/48/356878648.db2.gz DWODASUWERRBEK-UHFFFAOYSA-N -2 3 260.249 1.068 50 0 CDAAHL COc1ccc(-c2noc([N-][C@@H](C)C(=O)[O-])n2)cc1 ZINC000263431860 362797804 /nfs/dbraw/zinc/79/78/04/362797804.db2.gz TWFGBOAVBMUZSG-ZETCQYMHSA-N -2 3 263.253 1.630 50 0 CDAAHL C[C@H](CCCc1c([O-])[nH]c(=S)[n-]c1=O)C(=O)[O-] ZINC000019862296 348745431 /nfs/dbraw/zinc/74/54/31/348745431.db2.gz MGLCTCABVCLEJK-RXMQYKEDSA-N -3 3 258.299 1.594 50 0 CDAAHL C[C@H](CCCC1C(=O)[N-]C(=S)N=C1[O-])C(=O)[O-] ZINC000019862296 348745435 /nfs/dbraw/zinc/74/54/35/348745435.db2.gz MGLCTCABVCLEJK-RXMQYKEDSA-N -3 3 258.299 1.594 50 0 CDAAHL O=C(c1nn[n-]c1C(F)(F)F)c1ccccc1[O-] ZINC000100220874 355952198 /nfs/dbraw/zinc/95/21/98/355952198.db2.gz CINJDYUHXQBGLY-UHFFFAOYSA-N -2 3 257.171 1.760 50 0 CDAAHL O=C(c1[n-]nnc1C(F)(F)F)c1ccccc1[O-] ZINC000100220874 355952202 /nfs/dbraw/zinc/95/22/02/355952202.db2.gz CINJDYUHXQBGLY-UHFFFAOYSA-N -2 3 257.171 1.760 50 0 CDAAHL O=C(c1n[n-]nc1C(F)(F)F)c1ccccc1[O-] ZINC000100220874 355952205 /nfs/dbraw/zinc/95/22/05/355952205.db2.gz CINJDYUHXQBGLY-UHFFFAOYSA-N -2 3 257.171 1.760 50 0 CDAAHL O=C([O-])c1csc(S(=O)(=O)[N-]C2CCCC2)c1 ZINC000013306308 356342627 /nfs/dbraw/zinc/34/26/27/356342627.db2.gz ZFRZSHFYOXACPD-UHFFFAOYSA-N -2 3 275.351 1.667 50 0 CDAAHL Cc1ccc(C(=O)N2CCC(C(=O)[O-])CC2)c([O-])c1 ZINC000019505010 356487369 /nfs/dbraw/zinc/48/73/69/356487369.db2.gz RKDNNUFRTOTAEJ-UHFFFAOYSA-N -2 3 263.293 1.637 50 0 CDAAHL CC(C)CN(CC(=O)[O-])C(=O)c1cc([O-])ccc1F ZINC000426373611 360660095 /nfs/dbraw/zinc/66/00/95/360660095.db2.gz LSIMMEFUSRDOLC-UHFFFAOYSA-N -2 3 269.272 1.714 50 0 CDAAHL Cc1ncc2c(c1O)[C@@H](c1c([O-])[nH]c(=S)[n-]c1=O)OC2 ZINC000008575849 377037709 /nfs/dbraw/zinc/03/77/09/377037709.db2.gz HBNJRNHOHBBGNT-VIFPVBQESA-N -2 3 293.304 1.167 50 0 biogenic CDAAHL Cc1ncc2c(c1[O-])[C@@H](c1c([O-])[nH]c(=S)[n-]c1=O)OC2 ZINC000008575849 377037716 /nfs/dbraw/zinc/03/77/16/377037716.db2.gz HBNJRNHOHBBGNT-VIFPVBQESA-N -3 3 293.304 1.167 50 0 biogenic CDAAHL CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000008030030 170315112 /nfs/dbraw/zinc/31/51/12/170315112.db2.gz IVIQFJGPVKZBKX-UHFFFAOYSA-N -2 3 275.301 1.601 50 0 CDAAHL Cc1cc(C)c2c(=O)[n-]c(SCC(=O)[O-])nc2n1 ZINC000008955479 301207508 /nfs/dbraw/zinc/20/75/08/301207508.db2.gz YMFVMLKBIKMKAS-UHFFFAOYSA-N -2 3 265.294 1.524 50 0 biogenic CDAAHL CCn1c(=O)c(-c2cc(=O)[nH][n-]2)c([O-])c2ccccc21 ZINC000100922867 358837992 /nfs/dbraw/zinc/83/79/92/358837992.db2.gz MGFXXMKJQYELBD-UHFFFAOYSA-N -2 3 271.276 1.410 50 0 CDAAHL C[C@H](CC(=O)[O-])NC(=O)c1cc(C(C)(C)C)nc(=O)[n-]1 ZINC000426584855 360686462 /nfs/dbraw/zinc/68/64/62/360686462.db2.gz SIFYINJDXKFXBL-SSDOTTSWSA-N -2 3 281.312 1.073 50 0 CDAAHL COc1ccc2nc(Nc3nc([O-])cc(=O)[n-]3)nc(C)c2c1 ZINC000004855423 170031041 /nfs/dbraw/zinc/03/10/41/170031041.db2.gz JWVUKIDMWYCPKX-UHFFFAOYSA-N -2 3 299.290 1.479 50 0 CDAAHL Cc1nc(Nc2nc([O-])c(C)c(=O)[n-]2)nc2ccccc12 ZINC000004976888 170048329 /nfs/dbraw/zinc/04/83/29/170048329.db2.gz KTGRYUMNDZOUNU-UHFFFAOYSA-N -2 3 283.291 1.779 50 0 CDAAHL COc1ccc2c(CP(=O)([O-])[O-])cc(=O)oc2c1 ZINC000001872056 346663201 /nfs/dbraw/zinc/66/32/01/346663201.db2.gz HFSBVOLOSSLWNW-UHFFFAOYSA-N -2 3 270.177 1.479 50 0 biogenic CDAAHL O=C([O-])CCCCCNC(=O)c1ccccc1[O-] ZINC000002116043 367335529 /nfs/dbraw/zinc/33/55/29/367335529.db2.gz PBQUGICHNLXXKT-UHFFFAOYSA-N -2 3 251.282 1.767 50 0 biogenic CDAAHL CCn1c(Cc2n[n-]c(=S)n2CC)n[n-]c1=S ZINC000034307456 1165565302 /nfs/dbraw/zinc/56/53/02/1165565302.db2.gz UJKJEYHROSRMGO-UHFFFAOYSA-N -2 3 270.387 1.825 50 0 CDAAHL CCOC(=O)c1ccc([N-]S(=O)(=O)C2CCC2)c([O-])c1 ZINC000585086376 930888323 /nfs/dbraw/zinc/88/83/23/930888323.db2.gz OGTURCMRXAQKEP-UHFFFAOYSA-N -2 3 299.348 1.863 50 0 CDAAHL CCC[C@H](NC(=O)c1cc(C)ccc1[O-])c1nnn[n-]1 ZINC000092424876 180383506 /nfs/dbraw/zinc/38/35/06/180383506.db2.gz AVGLWBBWQWLIHP-JTQLQIEISA-N -2 3 275.312 1.485 50 0 CDAAHL CCC[C@H](NC(=O)c1cc(C)ccc1[O-])c1nn[n-]n1 ZINC000092424876 180383509 /nfs/dbraw/zinc/38/35/09/180383509.db2.gz AVGLWBBWQWLIHP-JTQLQIEISA-N -2 3 275.312 1.485 50 0 CDAAHL CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000000264940 355900042 /nfs/dbraw/zinc/90/00/42/355900042.db2.gz NFORIPALKNQHIR-QMMMGPOBSA-N -2 3 263.340 1.136 50 0 CDAAHL C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)s1)C(=O)[O-] ZINC000011889140 360402569 /nfs/dbraw/zinc/40/25/69/360402569.db2.gz WVSCAFXTPVSSSG-SCSAIBSYSA-N -2 3 269.731 1.153 50 0 CDAAHL CN(C)C[P@](=O)([O-])[C@@H]1Cc2ccccc2[C@H]1C(=O)[O-] ZINC000252383286 367397177 /nfs/dbraw/zinc/39/71/77/367397177.db2.gz AVXJHCOALLFXGU-VXGBXAGGSA-N -2 3 283.264 1.569 50 0 CDAAHL O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)Nc1ccccc1[O-] ZINC000004298477 304210856 /nfs/dbraw/zinc/21/08/56/304210856.db2.gz ZSIOTNRWXQEMDQ-PSJXJDHFSA-N -2 3 273.288 1.854 50 0 CDAAHL CC(C)c1ccc(-n2c([O-])cc(=O)[n-]c2=S)cc1 ZINC000000448856 278038480 /nfs/dbraw/zinc/03/84/80/278038480.db2.gz PPFIUHOFFIXOHR-UHFFFAOYSA-N -2 3 262.334 1.948 50 0 CDAAHL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(Cc1cccc(F)c1F)C2 ZINC001704310778 1177684356 /nfs/dbraw/zinc/68/43/56/1177684356.db2.gz SFORSNRSNDZOPC-OKILXGFUSA-N -2 3 297.257 1.326 50 0 CDAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1O ZINC000004062701 230368094 /nfs/dbraw/zinc/36/80/94/230368094.db2.gz GNSAPYSJRSJRRF-UHFFFAOYSA-N -2 3 293.300 1.891 50 0 CDAAHL CC(C)C[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000004222981 356022682 /nfs/dbraw/zinc/02/26/82/356022682.db2.gz GUFIXTKYQDLBNA-QMMMGPOBSA-N -2 3 277.367 1.526 50 0 CDAAHL Cc1ccc([O-])c(C(=O)N2CCC(C(=O)[O-])CC2)c1 ZINC000019389996 356483769 /nfs/dbraw/zinc/48/37/69/356483769.db2.gz ITLFUSTVHIDZQX-UHFFFAOYSA-N -2 3 263.293 1.637 50 0 CDAAHL O=c1[nH]c(CP(=O)([O-])[O-])nc2cc(Cl)ccc12 ZINC000012321933 358982339 /nfs/dbraw/zinc/98/23/39/358982339.db2.gz CRDGHSYXJUBXJJ-UHFFFAOYSA-N -2 3 274.600 1.254 50 0 CDAAHL CN(C)C[P@](=O)([O-])[C@@H](Cc1ccco1)C(=O)[O-] ZINC000004855548 170031185 /nfs/dbraw/zinc/03/11/85/170031185.db2.gz IVDNRJXRPBCLTL-VIFPVBQESA-N -2 3 261.214 1.065 50 0 CDAAHL C[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1Cl ZINC000020551816 356548085 /nfs/dbraw/zinc/54/80/85/356548085.db2.gz XXVVPZSSECZKLO-UHFFFAOYSA-N -2 3 284.120 1.600 50 0 CDAAHL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)[N-]C1=NCCS1 ZINC000002750642 304107221 /nfs/dbraw/zinc/10/72/21/304107221.db2.gz NZIIWCFBUMGBRS-JGVFFNPUSA-N -2 3 256.327 1.096 50 0 CDAAHL O=C([O-])[C@H]1CCCCN1C(=O)c1ccc2n[n-]nc2c1 ZINC000037437532 304178743 /nfs/dbraw/zinc/17/87/43/304178743.db2.gz SOFFXELOQLFBFX-LLVKDONJSA-N -2 3 274.280 1.037 50 0 CDAAHL O=P([O-])([O-])Cc1ccccc1CP(=O)([O-])[O-] ZINC000027562957 373755400 /nfs/dbraw/zinc/75/54/00/373755400.db2.gz ZCVUWZJGYKGTPG-UHFFFAOYSA-N -4 3 266.126 1.042 50 0 CDAAHL O=S(=O)(C[C@H]1CCCO1)[N-]c1c([O-])cccc1Cl ZINC000585086406 482822984 /nfs/dbraw/zinc/82/29/84/482822984.db2.gz UKHQFZKLCDMURS-MRVPVSSYSA-N -2 3 291.756 1.966 50 0 CDAAHL Cc1c(Cl)cccc1-n1c([O-])cc(=O)[n-]c1=S ZINC000001100144 355929263 /nfs/dbraw/zinc/92/92/63/355929263.db2.gz FZQQMRRRLKQOHG-UHFFFAOYSA-N -2 3 268.725 1.786 50 0 CDAAHL CCC(CC)[N-]S(=O)(=O)c1ccc(CC(=O)[O-])s1 ZINC000013306526 374664222 /nfs/dbraw/zinc/66/42/22/374664222.db2.gz OAPQUGPVKNEZBX-UHFFFAOYSA-N -2 3 291.394 1.842 50 0 CDAAHL O=C([O-])c1c[nH]c2c(-c3ccccc3)c(=O)[n-]n2c1=O ZINC000105821210 304278866 /nfs/dbraw/zinc/27/88/66/304278866.db2.gz SKUBHNRSQBLKIU-UHFFFAOYSA-N -2 3 271.232 1.093 50 0 CDAAHL CNc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1 ZINC000002584573 356813629 /nfs/dbraw/zinc/81/36/29/356813629.db2.gz SEHCLGZKORRUKN-UHFFFAOYSA-N -2 3 253.279 1.834 50 0 CDAAHL Cc1oc2[n-]c(=O)n(-c3ccccc3)c(=O)c2c1C(=O)[O-] ZINC000062152039 357470175 /nfs/dbraw/zinc/47/01/75/357470175.db2.gz GABCLIBSJZIMHO-UHFFFAOYSA-N -2 3 286.243 1.279 50 0 CDAAHL CCc1ccc(C(=O)N(C)C[C@@H](C)c2nnn[n-]2)c([O-])c1 ZINC000189690541 359821066 /nfs/dbraw/zinc/82/10/66/359821066.db2.gz SOFCSFPAFXMTJX-SECBINFHSA-N -2 3 289.339 1.343 50 0 CDAAHL CCc1ccc(C(=O)N(C)C[C@@H](C)c2nn[n-]n2)c([O-])c1 ZINC000189690541 359821068 /nfs/dbraw/zinc/82/10/68/359821068.db2.gz SOFCSFPAFXMTJX-SECBINFHSA-N -2 3 289.339 1.343 50 0 CDAAHL Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2[O-])cc1 ZINC000000617906 355920108 /nfs/dbraw/zinc/92/01/08/355920108.db2.gz ZCTUOJBBDBZVLA-UHFFFAOYSA-N -2 3 291.328 1.819 50 0 CDAAHL O=C([O-])C1([N-]S(=O)(=O)c2cccs2)CCCCC1 ZINC000019503990 356487874 /nfs/dbraw/zinc/48/78/74/356487874.db2.gz TYSLIRKVKSILID-UHFFFAOYSA-N -2 3 289.378 1.814 50 0 CDAAHL Cc1c2c([O-])cc([O-])cc2oc(=O)c1N1CCN(C)CC1 ZINC000045364534 357122455 /nfs/dbraw/zinc/12/24/55/357122455.db2.gz WTGPVPWURYYDMO-UHFFFAOYSA-N -2 3 290.319 1.264 50 0 CDAAHL COc1cc([C@H]2N[C@H](C(=O)[O-])CS2)cc(Cl)c1[O-] ZINC000000087612 358567689 /nfs/dbraw/zinc/56/76/89/358567689.db2.gz QCPFZFRUKODSMQ-XVKPBYJWSA-N -2 3 289.740 1.842 50 0 CDAAHL CC(C)c1c([O-])nc(SCCC(=O)[O-])[n-]c1=O ZINC000008579335 280565648 /nfs/dbraw/zinc/56/56/48/280565648.db2.gz SMKGDVZLKAQNHT-UHFFFAOYSA-N -3 3 258.299 1.166 50 0 CDAAHL O=C([N-]N=c1ccc(Cl)n[n-]1)c1ncccc1Cl ZINC000005749665 357874229 /nfs/dbraw/zinc/87/42/29/357874229.db2.gz RKBCQTNNKFTELM-UHFFFAOYSA-N -2 3 284.106 1.935 50 0 CDAAHL Cc1nc(-c2ccccc2)[n-]c(=O)c1CCC(=O)[O-] ZINC000009494325 170378627 /nfs/dbraw/zinc/37/86/27/170378627.db2.gz AZSDDFMVTLSDGY-UHFFFAOYSA-N -2 3 258.277 1.763 50 0 CDAAHL O=C([O-])c1cnc(-c2cccc(Cl)c2)[n-]c1=O ZINC000020135994 171023383 /nfs/dbraw/zinc/02/33/83/171023383.db2.gz CIODLTDRXGCVMZ-UHFFFAOYSA-N -2 3 250.641 1.789 50 0 CDAAHL Cc1ccc(C(=O)CCc2c([O-])[nH]c(=S)[n-]c2=O)cc1 ZINC000000408475 355909822 /nfs/dbraw/zinc/90/98/22/355909822.db2.gz UNFVRJHJHOWALZ-UHFFFAOYSA-N -2 3 290.344 1.105 50 0 CDAAHL COc1nnc(NC(=O)c2cc(C(C)C)on2)[n-]1 ZINC000097233703 358049794 /nfs/dbraw/zinc/04/97/94/358049794.db2.gz QXEKEEJGEXZSQP-UHFFFAOYSA-N -2 3 251.246 1.177 50 0 CDAAHL O=C([O-])C[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000004671164 356039845 /nfs/dbraw/zinc/03/98/45/356039845.db2.gz KWLHYAFWMJMACG-UHFFFAOYSA-N -2 3 284.120 1.356 50 0 CDAAHL CCc1c([O-])nc(N2CCc3ccccc3C2)[n-]c1=O ZINC000009332226 356224993 /nfs/dbraw/zinc/22/49/93/356224993.db2.gz XVMJTXAICLRLCB-UHFFFAOYSA-N -2 3 271.320 1.601 50 0 CDAAHL Cc1nc(C2CCCCC2)[n-]c(=O)c1CC(=O)[O-] ZINC000016887299 356448794 /nfs/dbraw/zinc/44/87/94/356448794.db2.gz DQOCIEFJROOMPV-UHFFFAOYSA-N -2 3 250.298 1.753 50 0 CDAAHL O=C([O-])[C@@H](c1c[nH]c2ccccc21)N1CCC[C@H]1C(=O)[O-] ZINC000012296527 358913107 /nfs/dbraw/zinc/91/31/07/358913107.db2.gz JGFCJYDOUCDRDX-QWHCGFSZSA-N -2 3 288.303 1.843 50 0 biogenic CDAAHL O=C([O-])Cc1nc(-c2cncc(Br)c2)n[n-]1 ZINC000026440557 356693181 /nfs/dbraw/zinc/69/31/81/356693181.db2.gz SGCHWNAETQCKII-UHFFFAOYSA-N -2 3 283.085 1.256 50 0 CDAAHL O=S(=O)([N-]c1nncs1)c1ccc([O-])cc1 ZINC000036724035 356878981 /nfs/dbraw/zinc/87/89/81/356878981.db2.gz OLHOVAVQVWTLNN-UHFFFAOYSA-N -2 3 257.296 1.045 50 0 CDAAHL O=C([O-])[C@@H]1CCCN1C(=O)c1nnc2ccccc2c1[O-] ZINC000299742675 357701171 /nfs/dbraw/zinc/70/11/71/357701171.db2.gz IHCZUTYGVMZWCX-JTQLQIEISA-N -2 3 287.275 1.025 50 0 CDAAHL Cn1c([O-])c(CCc2ccccn2)c(=O)[n-]c1=S ZINC000009089945 170363545 /nfs/dbraw/zinc/36/35/45/170363545.db2.gz WQQVCXIWRDPLNG-UHFFFAOYSA-N -2 3 263.322 1.329 50 0 CDAAHL O=C([O-])Cc1cnc(-c2ccc(Cl)cc2)[n-]c1=O ZINC000019937553 170934314 /nfs/dbraw/zinc/93/43/14/170934314.db2.gz CDAGHWRRCUWDDK-UHFFFAOYSA-N -2 3 264.668 1.717 50 0 CDAAHL Cc1cc(C)n(-c2ccc(C(=O)[O-])c(-c3nnn[n-]3)c2)n1 ZINC000035324287 172126866 /nfs/dbraw/zinc/12/68/66/172126866.db2.gz GKWZRJOTOOTOQD-UHFFFAOYSA-N -2 3 284.279 1.367 50 0 CDAAHL Cc1cc(C)n(-c2ccc(C(=O)[O-])c(-c3nn[n-]n3)c2)n1 ZINC000035324287 172126867 /nfs/dbraw/zinc/12/68/67/172126867.db2.gz GKWZRJOTOOTOQD-UHFFFAOYSA-N -2 3 284.279 1.367 50 0 CDAAHL CS(=O)(=O)[N-]c1cccc2c1ccn2CC(=O)[O-] ZINC000096232472 358724216 /nfs/dbraw/zinc/72/42/16/358724216.db2.gz GUMHSXKKTHDYAF-UHFFFAOYSA-N -2 3 268.294 1.097 50 0 CDAAHL Cc1cccc(C(=O)N2CCC[C@H](c3nnn[n-]3)C2)c1[O-] ZINC000095325826 374882052 /nfs/dbraw/zinc/88/20/52/374882052.db2.gz VMUZIYKRPBFPPP-JTQLQIEISA-N -2 3 287.323 1.234 50 0 CDAAHL Cc1cccc(C(=O)N2CCC[C@H](c3nn[n-]n3)C2)c1[O-] ZINC000095325826 374882059 /nfs/dbraw/zinc/88/20/59/374882059.db2.gz VMUZIYKRPBFPPP-JTQLQIEISA-N -2 3 287.323 1.234 50 0 CDAAHL Cc1ccc(C(=O)NC[C@H](CC2CC2)C(=O)[O-])c([O-])c1 ZINC000405730638 289447876 /nfs/dbraw/zinc/44/78/76/289447876.db2.gz WRDRBPHZNGYNDM-NSHDSACASA-N -2 3 277.320 1.931 50 0 CDAAHL Cc1ccc(C(=O)N2CCO[C@@H](CC(=O)[O-])C2)c([O-])c1 ZINC000091292431 180123519 /nfs/dbraw/zinc/12/35/19/180123519.db2.gz BSIKECZCJJJTKB-JTQLQIEISA-N -2 3 279.292 1.016 50 0 CDAAHL COc1ccc(C(=O)CSc2nc([O-])cc(=O)[n-]2)cc1 ZINC000017722906 356463078 /nfs/dbraw/zinc/46/30/78/356463078.db2.gz UOSZYMFCVQHLQD-UHFFFAOYSA-N -2 3 292.316 1.459 50 0 CDAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccc1 ZINC000100548170 374158019 /nfs/dbraw/zinc/15/80/19/374158019.db2.gz KOLCFQXKOSCDED-RYUDHWBXSA-N -2 3 284.319 1.014 50 0 CDAAHL Cn1c([O-])c([C@H]2OC(=O)c3ccccc32)c(=O)[n-]c1=S ZINC000112005153 374493999 /nfs/dbraw/zinc/49/39/99/374493999.db2.gz IFUPPPXILDKOFO-VIFPVBQESA-N -2 3 290.300 1.408 50 0 CDAAHL Cc1ccccc1NC(=O)CSc1nc([O-])cc(=O)[n-]1 ZINC000005061383 170062573 /nfs/dbraw/zinc/06/25/73/170062573.db2.gz JKHHERSSLZBUQB-UHFFFAOYSA-N -2 3 291.332 1.515 50 0 CDAAHL COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)[O-] ZINC000006697734 170227449 /nfs/dbraw/zinc/22/74/49/170227449.db2.gz IULFWWRHCNJSNS-LURJTMIESA-N -2 3 293.728 1.100 50 0 CDAAHL O=C([O-])C1(C(=O)NCc2ccc([O-])c(F)c2)CCCC1 ZINC000585134352 342215356 /nfs/dbraw/zinc/21/53/56/342215356.db2.gz OXPVLBWLVCUBDY-UHFFFAOYSA-N -2 3 281.283 1.793 50 0 CDAAHL C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)[O-] ZINC000003335146 355999748 /nfs/dbraw/zinc/99/97/48/355999748.db2.gz KWFPRFAPKAJBSU-RXMQYKEDSA-N -2 3 298.147 1.745 50 0 CDAAHL CCc1ccc(C(=O)N(C)C[C@H](C)c2nnn[n-]2)c([O-])c1 ZINC000189690560 359820825 /nfs/dbraw/zinc/82/08/25/359820825.db2.gz SOFCSFPAFXMTJX-VIFPVBQESA-N -2 3 289.339 1.343 50 0 CDAAHL CCc1ccc(C(=O)N(C)C[C@H](C)c2nn[n-]n2)c([O-])c1 ZINC000189690560 359820831 /nfs/dbraw/zinc/82/08/31/359820831.db2.gz SOFCSFPAFXMTJX-VIFPVBQESA-N -2 3 289.339 1.343 50 0 CDAAHL Cc1ccc(O)c(/C(=C\C(=O)[O-])CP(=O)([O-])[O-])c1 ZINC000020761178 171272020 /nfs/dbraw/zinc/27/20/20/171272020.db2.gz IBQLKECLOLEMLF-YVMONPNESA-N -3 3 272.193 1.346 50 0 biogenic CDAAHL CCC(=O)Nc1nc([O-])c(CCCCC(=O)[O-])c(=O)[n-]1 ZINC000005501003 356055827 /nfs/dbraw/zinc/05/58/27/356055827.db2.gz QOCPRRJHUYXDIW-UHFFFAOYSA-N -3 3 283.284 1.034 50 0 CDAAHL CCCOc1ccc(Cc2c([O-])nc(N)[n-]c2=O)cc1C ZINC000010013005 170394685 /nfs/dbraw/zinc/39/46/85/170394685.db2.gz UOTMBYAATCILML-UHFFFAOYSA-N -2 3 289.335 1.746 50 0 CDAAHL O=C([O-])CCN1CCN(Cc2cccc([O-])c2Cl)CC1 ZINC000328101891 328448141 /nfs/dbraw/zinc/44/81/41/328448141.db2.gz HKYOTALOAFEMBC-UHFFFAOYSA-N -2 3 298.770 1.638 50 0 CDAAHL O=C([O-])CC[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000000074479 355884358 /nfs/dbraw/zinc/88/43/58/355884358.db2.gz IHCFNIXTIKJHGG-UHFFFAOYSA-N -2 3 297.254 1.458 50 0 CDAAHL COc1cc(CC(=O)[O-])cc(Br)c1[O-] ZINC000002528079 390143186 /nfs/dbraw/zinc/14/31/86/390143186.db2.gz RKJWTDZZELJFSC-UHFFFAOYSA-N -2 3 261.071 1.790 50 0 CDAAHL CSCC[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000001895634 355954631 /nfs/dbraw/zinc/95/46/31/355954631.db2.gz STIVWJFLTMFQAK-ZETCQYMHSA-N -2 3 295.407 1.233 50 0 CDAAHL CCc1cccc(CC)c1-n1c([O-])cc(=O)[n-]c1=S ZINC000004205929 356021695 /nfs/dbraw/zinc/02/16/95/356021695.db2.gz XSUMZHIBQKJRJA-UHFFFAOYSA-N -2 3 276.361 1.949 50 0 CDAAHL O=C(Nc1ccncc1)c1c([O-])[n-]c2ccccc2c1=O ZINC000018117009 356467427 /nfs/dbraw/zinc/46/74/27/356467427.db2.gz YYWXRAJMLJYOBV-UHFFFAOYSA-N -2 3 281.271 1.881 50 0 CDAAHL O=C([O-])[C@H](c1c[nH]c2ccccc21)N1CCC[C@H]1C(=O)[O-] ZINC000012296526 358912590 /nfs/dbraw/zinc/91/25/90/358912590.db2.gz JGFCJYDOUCDRDX-STQMWFEESA-N -2 3 288.303 1.843 50 0 biogenic CDAAHL O=C([O-])c1nccnc1C(=O)[N-]c1nnc(C2CC2)s1 ZINC000000155103 359155160 /nfs/dbraw/zinc/15/51/60/359155160.db2.gz XXGKJUZDIQHLMD-UHFFFAOYSA-N -2 3 291.292 1.156 50 0 CDAAHL COc1ccc2c(C)nc(Nc3nc([O-])cc(=O)[n-]3)nc2c1 ZINC000004855425 170031229 /nfs/dbraw/zinc/03/12/29/170031229.db2.gz YPKFARWJPSSSQZ-UHFFFAOYSA-N -2 3 299.290 1.479 50 0 CDAAHL Cc1cc(C)[n-]c(=N[N-]S(=O)(=O)c2ccccc2F)n1 ZINC000006315558 170190813 /nfs/dbraw/zinc/19/08/13/170190813.db2.gz HXXRZNHAMRKWTP-UHFFFAOYSA-N -2 3 296.327 1.538 50 0 CDAAHL CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)Nc1ncccc1[O-] ZINC000071283072 176109255 /nfs/dbraw/zinc/10/92/55/176109255.db2.gz JFOVBKHYWJTTLO-HTQZYQBOSA-N -2 3 250.254 1.083 50 0 CDAAHL CC(C)c1c([O-])n(-c2ccccc2)c(=S)[n-]c1=O ZINC000002497764 277767776 /nfs/dbraw/zinc/76/77/76/277767776.db2.gz XRWWQNCTQGOMDH-SNVBAGLBSA-N -2 3 262.334 1.707 50 0 CDAAHL CCc1ccc([C@H](COC)[N-]S(=O)(=O)c2ncc[n-]2)o1 ZINC000585086193 482823235 /nfs/dbraw/zinc/82/32/35/482823235.db2.gz BSHQCXBRZIXKNK-JTQLQIEISA-N -2 3 299.352 1.231 50 0 CDAAHL O=C([O-])C[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000003886509 356012154 /nfs/dbraw/zinc/01/21/54/356012154.db2.gz APIPQJHUNCPKSU-UHFFFAOYSA-N -2 3 284.120 1.356 50 0 CDAAHL CCOC(=O)[N-]C(=S)Nc1ccccc1C(=O)[O-] ZINC000012589562 356310596 /nfs/dbraw/zinc/31/05/96/356310596.db2.gz DLXADUAQEKGBBI-UHFFFAOYSA-N -2 3 268.294 1.828 50 0 CDAAHL O=C([O-])CCc1nn2c3ccccc3nc2[n-]c1=O ZINC000018122183 356467526 /nfs/dbraw/zinc/46/75/26/356467526.db2.gz YMJDPKOMZVLGKO-UHFFFAOYSA-N -2 3 258.237 1.000 50 0 CDAAHL CCC[C@](C)([N-]S(=O)(=O)c1c(C)noc1C)C(=O)[O-] ZINC000036339934 361708226 /nfs/dbraw/zinc/70/82/26/361708226.db2.gz YLLXUEOCBRLUGZ-NSHDSACASA-N -2 3 290.341 1.213 50 0 CDAAHL Cc1cc(C)c(/C(=C\C(=O)[O-])CP(=O)([O-])[O-])c(O)c1 ZINC000031815010 375836335 /nfs/dbraw/zinc/83/63/35/375836335.db2.gz UODDNRSCWXIUKQ-UITAMQMPSA-N -3 3 286.220 1.655 50 0 CDAAHL Cc1cc(=O)oc2cc([O-])c(OCC(=O)[O-])cc12 ZINC000000001696 355879901 /nfs/dbraw/zinc/87/99/01/355879901.db2.gz VVDLFTOOMLZFRO-UHFFFAOYSA-N -2 3 250.206 1.270 50 0 in-man CDAAHL COc1ccccc1CC(=O)[N-]C(=O)c1ccccc1[O-] ZINC000000157009 355892410 /nfs/dbraw/zinc/89/24/10/355892410.db2.gz UUZBKRFDIGABAB-UHFFFAOYSA-N -2 3 285.299 1.900 50 0 CDAAHL O=C([O-])CC[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000002884517 355986317 /nfs/dbraw/zinc/98/63/17/355986317.db2.gz SKAZGDMMWSVTJW-UHFFFAOYSA-N -2 3 298.147 1.746 50 0 CDAAHL CC[C@@H](C(=O)[O-])N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000191407672 358131615 /nfs/dbraw/zinc/13/16/15/358131615.db2.gz SGIBBZFUWIDCML-LBPRGKRZSA-N -2 3 292.335 1.013 50 0 CDAAHL CCCC[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000013305891 366453419 /nfs/dbraw/zinc/45/34/19/366453419.db2.gz GEHJTTNMPUNCMX-UHFFFAOYSA-N -2 3 263.340 1.525 50 0 CDAAHL O=C([O-])CSCc1ccc(-c2nnn[n-]2)cc1 ZINC000016578554 391071311 /nfs/dbraw/zinc/07/13/11/391071311.db2.gz AMXNQMIZAIEKQS-UHFFFAOYSA-N -2 3 250.283 1.185 50 0 CDAAHL O=C([O-])CSCc1ccc(-c2nn[n-]n2)cc1 ZINC000016578554 391071314 /nfs/dbraw/zinc/07/13/14/391071314.db2.gz AMXNQMIZAIEKQS-UHFFFAOYSA-N -2 3 250.283 1.185 50 0 CDAAHL C[C@H](C(=O)[O-])N(C(=O)c1ccc2n[n-]nc2c1)C1CC1 ZINC000262645522 149088315 /nfs/dbraw/zinc/08/83/15/149088315.db2.gz QVYHTHOLCMXWIU-SSDOTTSWSA-N -2 3 274.280 1.036 50 0 CDAAHL COc1ccc([O-])c(C(=O)N2CCCC[C@@H]2CC(=O)[O-])c1 ZINC000038025251 174008805 /nfs/dbraw/zinc/00/88/05/174008805.db2.gz QLAGTCJBJJGMSG-SNVBAGLBSA-N -2 3 293.319 1.870 50 0 CDAAHL O=S(=O)(c1ccc([O-])cc1)c1ccc([O-])cc1 ZINC000000056964 304775563 /nfs/dbraw/zinc/77/55/63/304775563.db2.gz VPWNQTHUCYMVMZ-UHFFFAOYSA-N -2 3 250.275 1.931 50 0 in-vitro CDAAHL CC[C@H](C)[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000013305380 366456394 /nfs/dbraw/zinc/45/63/94/366456394.db2.gz VBXOARTZLDPKNO-LURJTMIESA-N -2 3 263.340 1.523 50 0 CDAAHL Cc1ccc([N-]S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)c(F)c1 ZINC000022158062 171363433 /nfs/dbraw/zinc/36/34/33/171363433.db2.gz CSRRJXUYFJDANC-UHFFFAOYSA-N -2 3 298.295 1.961 50 0 CDAAHL CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1ncccc1[O-] ZINC000071283073 176109137 /nfs/dbraw/zinc/10/91/37/176109137.db2.gz JFOVBKHYWJTTLO-YUMQZZPRSA-N -2 3 250.254 1.083 50 0 CDAAHL O=C([O-])Cn1nc(C2CC2)nc1-c1ccc2n[n-]nc2c1 ZINC000097594905 342006521 /nfs/dbraw/zinc/00/65/21/342006521.db2.gz WDQLPAGCTWFZLN-UHFFFAOYSA-N -2 3 284.279 1.178 50 0 CDAAHL COc1cc([C@@H]2N[C@@H](C(=O)[O-])CS2)cc(Cl)c1[O-] ZINC000000087610 358567847 /nfs/dbraw/zinc/56/78/47/358567847.db2.gz QCPFZFRUKODSMQ-GMSGAONNSA-N -2 3 289.740 1.842 50 0 CDAAHL CC1(C)CC(=O)c2c([O-])cc(OCC(=O)[O-])cc2O1 ZINC000006645447 170221923 /nfs/dbraw/zinc/22/19/23/170221923.db2.gz NCOVPSDBMQUDQQ-UHFFFAOYSA-N -2 3 266.249 1.599 50 0 biogenic CDAAHL CCCc1c([O-])n(-c2ccccc2)c(=S)[n-]c1=O ZINC000000229816 276272723 /nfs/dbraw/zinc/27/27/23/276272723.db2.gz PZZFOMONLVDIMT-SNVBAGLBSA-N -2 3 262.334 1.851 50 0 CDAAHL Cc1cc(=O)[n-]c(SCC(=O)c2ccc([O-])cc2O)n1 ZINC000005401642 170094711 /nfs/dbraw/zinc/09/47/11/170094711.db2.gz IDMKSHTVTAVCLQ-UHFFFAOYSA-N -2 3 292.316 1.465 50 0 CDAAHL CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)Nc1nnc(-c2ccco2)[n-]1 ZINC000071285941 176109555 /nfs/dbraw/zinc/10/95/55/176109555.db2.gz LJAZOLIZISLREZ-HTQZYQBOSA-N -2 3 290.279 1.360 50 0 CDAAHL CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)Nc1n[n-]c(-c2ccco2)n1 ZINC000071285941 176109557 /nfs/dbraw/zinc/10/95/57/176109557.db2.gz LJAZOLIZISLREZ-HTQZYQBOSA-N -2 3 290.279 1.360 50 0 CDAAHL CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)Nc1nc(-c2ccco2)n[n-]1 ZINC000071285941 176109559 /nfs/dbraw/zinc/10/95/59/176109559.db2.gz LJAZOLIZISLREZ-HTQZYQBOSA-N -2 3 290.279 1.360 50 0 CDAAHL C[C@@H](CS(=O)(=O)[N-]c1ccc(F)cc1F)C(=O)[O-] ZINC000019984009 390230156 /nfs/dbraw/zinc/23/01/56/390230156.db2.gz GYHMDCNQVRXCLW-LURJTMIESA-N -2 3 279.264 1.427 50 0 CDAAHL Cn1cc(C(=O)[N-]N=c2cnc3ccccc3[n-]2)ccc1=O ZINC000193497211 482834194 /nfs/dbraw/zinc/83/41/94/482834194.db2.gz MVKOJZWKCXWRKF-UHFFFAOYSA-N -2 3 295.302 1.085 50 0 CDAAHL C[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl ZINC000003327105 290788514 /nfs/dbraw/zinc/78/85/14/290788514.db2.gz ANXVCANQKDPGAH-UHFFFAOYSA-N -2 3 284.120 1.600 50 0 CDAAHL COc1cc([C@H]2N[C@@H](C(=O)[O-])CS2)cc(Cl)c1[O-] ZINC000000087607 358567787 /nfs/dbraw/zinc/56/77/87/358567787.db2.gz QCPFZFRUKODSMQ-XCBNKYQSSA-N -2 3 289.740 1.842 50 0 CDAAHL O=C([O-])/C(=C/c1cccc2c1NCC2)CP(=O)([O-])[O-] ZINC000012296407 358912652 /nfs/dbraw/zinc/91/26/52/358912652.db2.gz HHUQVUAPLRCDPG-UXBLZVDNSA-N -3 3 283.220 1.300 50 0 biogenic CDAAHL Cc1noc(C)c1S(=O)(=O)[N-][C@H](CC(C)C)C(=O)[O-] ZINC000011755509 358872809 /nfs/dbraw/zinc/87/28/09/358872809.db2.gz DCVMNWJUOHRKGP-SECBINFHSA-N -2 3 290.341 1.069 50 0 CDAAHL Cn1c([O-])c([C@@H]2OC(=O)c3ccccc32)c(=O)[n-]c1=S ZINC000112005156 374494096 /nfs/dbraw/zinc/49/40/96/374494096.db2.gz IFUPPPXILDKOFO-SECBINFHSA-N -2 3 290.300 1.408 50 0 CDAAHL Cc1cc(C(=O)[O-])nn1-c1cccc(-c2nnn[n-]2)c1 ZINC000095331759 343661500 /nfs/dbraw/zinc/66/15/00/343661500.db2.gz QUERLAXZHQZMPR-UHFFFAOYSA-N -2 3 270.252 1.059 50 0 CDAAHL Cc1cc(C(=O)[O-])nn1-c1cccc(-c2nn[n-]n2)c1 ZINC000095331759 343661501 /nfs/dbraw/zinc/66/15/01/343661501.db2.gz QUERLAXZHQZMPR-UHFFFAOYSA-N -2 3 270.252 1.059 50 0 CDAAHL O=C(CSc1nc([O-])cc(=O)[n-]1)c1ccccc1 ZINC000003173091 355995588 /nfs/dbraw/zinc/99/55/88/355995588.db2.gz YLSXMYJFGLVVEP-UHFFFAOYSA-N -2 3 262.290 1.451 50 0 CDAAHL CCC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000013306797 356342553 /nfs/dbraw/zinc/34/25/53/356342553.db2.gz HSXWNRHLDCZODI-UHFFFAOYSA-N -2 3 277.367 1.913 50 0 CDAAHL O=S(=O)(C[C@@H]1CCCO1)[N-]c1c([O-])cccc1Cl ZINC000585086407 482822857 /nfs/dbraw/zinc/82/28/57/482822857.db2.gz UKHQFZKLCDMURS-QMMMGPOBSA-N -2 3 291.756 1.966 50 0 CDAAHL C[C@H](c1cccs1)n1[n-]ccc1=NC(=O)CCC(=O)[O-] ZINC000254558309 375113039 /nfs/dbraw/zinc/11/30/39/375113039.db2.gz MFGSLTIKCNMQQA-SECBINFHSA-N -2 3 293.348 1.779 50 0 CDAAHL COc1ccc(-c2noc([N-][C@H](C)C(=O)[O-])n2)cc1 ZINC000263431858 362797046 /nfs/dbraw/zinc/79/70/46/362797046.db2.gz TWFGBOAVBMUZSG-SSDOTTSWSA-N -2 3 263.253 1.630 50 0 CDAAHL O=S(=O)([N-]c1nccs1)c1ccc([O-])cc1 ZINC000001641309 355944285 /nfs/dbraw/zinc/94/42/85/355944285.db2.gz JBACAGZMXLDQCR-UHFFFAOYSA-N -2 3 256.308 1.650 50 0 CDAAHL CC(=O)Nc1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1 ZINC000001683645 355946825 /nfs/dbraw/zinc/94/68/25/355946825.db2.gz KKAMNIDZQVXDJV-UHFFFAOYSA-N -2 3 281.289 1.751 50 0 CDAAHL Cc1cccc(C(=O)N2CCC[C@@H](c3nnn[n-]3)C2)c1[O-] ZINC000095325827 374882438 /nfs/dbraw/zinc/88/24/38/374882438.db2.gz VMUZIYKRPBFPPP-SNVBAGLBSA-N -2 3 287.323 1.234 50 0 CDAAHL Cc1cccc(C(=O)N2CCC[C@@H](c3nn[n-]n3)C2)c1[O-] ZINC000095325827 374882446 /nfs/dbraw/zinc/88/24/46/374882446.db2.gz VMUZIYKRPBFPPP-SNVBAGLBSA-N -2 3 287.323 1.234 50 0 CDAAHL COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)[O-] ZINC000006697735 170227524 /nfs/dbraw/zinc/22/75/24/170227524.db2.gz IULFWWRHCNJSNS-ZCFIWIBFSA-N -2 3 293.728 1.100 50 0 CDAAHL O=C(Nc1ccccn1)c1c([O-])[n-]c2ccccc2c1=O ZINC000008995561 170360987 /nfs/dbraw/zinc/36/09/87/170360987.db2.gz LZYLGNCXFDSCFU-UHFFFAOYSA-N -2 3 281.271 1.881 50 0 CDAAHL C[C@]1(P(=O)([O-])[O-])c2ccccc2O[P@]1(=O)[O-] ZINC000022591129 772892561 /nfs/dbraw/zinc/89/25/61/772892561.db2.gz QOJLTWOWHGWWQB-MRVPVSSYSA-N -3 3 264.110 1.615 50 0 CDAAHL CCCCS(=O)(=O)[N-]c1c(C)nn(CC(=O)[O-])c1C ZINC000065382835 357534652 /nfs/dbraw/zinc/53/46/52/357534652.db2.gz VDFYWMOJDZWUPC-UHFFFAOYSA-N -2 3 289.357 1.126 50 0 CDAAHL Cc1cc(Cc2c([O-])nc(N)[n-]c2=O)ccc1OC(C)C ZINC000017885048 364498222 /nfs/dbraw/zinc/49/82/22/364498222.db2.gz GCEZMWUSSHORLP-UHFFFAOYSA-N -2 3 289.335 1.744 50 0 biogenic CDAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccc1 ZINC000245377390 378074557 /nfs/dbraw/zinc/07/45/57/378074557.db2.gz KOLCFQXKOSCDED-ITGUQSILSA-N -2 3 284.319 1.014 50 0 CDAAHL COc1ccc(-c2ncc(C(=O)[O-])c(=O)[n-]2)cc1OC ZINC000022124097 171353879 /nfs/dbraw/zinc/35/38/79/171353879.db2.gz VZBMOQAKYPRPRQ-UHFFFAOYSA-N -2 3 276.248 1.152 50 0 CDAAHL Cc1ccc2c(CP(=O)([O-])[O-])cc(=O)oc2c1 ZINC000020763542 171271965 /nfs/dbraw/zinc/27/19/65/171271965.db2.gz ILSRUXUHQFYXHK-UHFFFAOYSA-N -2 3 254.178 1.779 50 0 biogenic CDAAHL CCC[C@@](C)([N-]S(=O)(=O)c1c(C)noc1C)C(=O)[O-] ZINC000036339935 361707828 /nfs/dbraw/zinc/70/78/28/361707828.db2.gz YLLXUEOCBRLUGZ-LLVKDONJSA-N -2 3 290.341 1.213 50 0 CDAAHL O=C([O-])c1c(F)ccc(S(=O)(=O)[N-]C2CC2)c1F ZINC000022153311 171359960 /nfs/dbraw/zinc/35/99/60/171359960.db2.gz NAXRROLDLRAYPK-UHFFFAOYSA-N -2 3 277.248 1.104 50 0 CDAAHL Cc1nc(C)c(S(=O)(=O)[N-][C@H](C(=O)[O-])C(C)C)s1 ZINC000261731651 131165024 /nfs/dbraw/zinc/16/50/24/131165024.db2.gz SMPKXHUBPKCIDX-QMMMGPOBSA-N -2 3 292.382 1.147 50 0 CDAAHL Nc1nc([O-])c(CCCc2ccc(C(=O)[O-])cc2)c(=O)[n-]1 ZINC000005588655 170116684 /nfs/dbraw/zinc/11/66/84/170116684.db2.gz GBBVOAWLGQEGEW-UHFFFAOYSA-N -3 3 289.291 1.344 50 0 in-vitro CDAAHL CCOC(=S)[N-][C@H](Cc1ccccc1)C(=O)[O-] ZINC000038285023 174138895 /nfs/dbraw/zinc/13/88/95/174138895.db2.gz TWRKJHBBMSWIDP-SNVBAGLBSA-N -2 3 253.323 1.593 50 0 CDAAHL CC(C)C[C@H](NC(=O)Cc1ccccc1)P(=O)([O-])[O-] ZINC000002497089 355971779 /nfs/dbraw/zinc/97/17/79/355971779.db2.gz NNHBNNKXEXPODI-CYBMUJFWSA-N -2 3 285.280 1.895 50 0 CDAAHL O=C(Nc1ncccn1)c1c([O-])[n-]c2ccccc2c1=O ZINC000018325170 356471576 /nfs/dbraw/zinc/47/15/76/356471576.db2.gz BLSPBFWAEBMEKU-UHFFFAOYSA-N -2 3 282.259 1.276 50 0 CDAAHL C[N-]S(=O)(=O)c1cc(Cl)sc1C(=O)[O-] ZINC000058827145 357412784 /nfs/dbraw/zinc/41/27/84/357412784.db2.gz SRXBPROHRKDGBA-UHFFFAOYSA-N -2 3 255.704 1.008 50 0 CDAAHL C[C@H]([N-]S(=O)(=O)c1ccc(Cl)s1)C(=O)[O-] ZINC000011889143 360402270 /nfs/dbraw/zinc/40/22/70/360402270.db2.gz WVSCAFXTPVSSSG-BYPYZUCNSA-N -2 3 269.731 1.153 50 0 CDAAHL Cc1cc([O-])ccc1C(=O)NC1(C(=O)[O-])CCCC1 ZINC000232364874 361599081 /nfs/dbraw/zinc/59/90/81/361599081.db2.gz XNYNGXVNMWMBBG-UHFFFAOYSA-N -2 3 263.293 1.828 50 0 CDAAHL CN(C)C[P@](=O)([O-])[C@H]1Cc2ccccc2[C@H]1C(=O)[O-] ZINC000252383283 289223307 /nfs/dbraw/zinc/22/33/07/289223307.db2.gz AVXJHCOALLFXGU-NWDGAFQWSA-N -2 3 283.264 1.569 50 0 CDAAHL CC(C)C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)[O-] ZINC000006364580 170195601 /nfs/dbraw/zinc/19/56/01/170195601.db2.gz DNXZNZQLHQZNLP-SNVBAGLBSA-N -2 3 289.328 1.603 50 0 CDAAHL CCCc1cc(=O)[n-]c(SCC(=O)[N-]C(=O)OCC)n1 ZINC000008671817 170344905 /nfs/dbraw/zinc/34/49/05/170344905.db2.gz GKEXMQMRLYBRKG-UHFFFAOYSA-N -2 3 299.352 1.087 50 0 CDAAHL CC(C)[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000000621218 355920171 /nfs/dbraw/zinc/92/01/71/355920171.db2.gz YKZKJQOLNWFKGB-UHFFFAOYSA-N -2 3 261.274 1.211 50 0 CDAAHL O=P([O-])([O-])Cc1ccc(CP(=O)([O-])[O-])cc1 ZINC000002547810 358024321 /nfs/dbraw/zinc/02/43/21/358024321.db2.gz ZURHBENZJDSCRG-UHFFFAOYSA-N -4 3 266.126 1.042 50 0 CDAAHL CCCCc1c(=O)nc2[n-]c(SC)nn2c1[O-] ZINC000101451702 358846366 /nfs/dbraw/zinc/84/63/66/358846366.db2.gz OPVYEHPUEUZVLD-UHFFFAOYSA-N -2 3 254.315 1.188 50 0 CDAAHL CCO[N-]C(=O)[C@@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000089988709 286186311 /nfs/dbraw/zinc/18/63/11/286186311.db2.gz QQMKDMKXOVYCQF-NSHDSACASA-N -2 3 278.308 1.065 50 0 CDAAHL COc1ccc(Cc2nc(C(=O)[O-])cc(=O)[n-]2)cc1 ZINC000058036347 357214396 /nfs/dbraw/zinc/21/43/96/357214396.db2.gz PSCYMOWHAQNKCO-UHFFFAOYSA-N -2 3 260.249 1.068 50 0 CDAAHL COc1cc(/C=C2/NC(=S)[N-]C2=O)cc(Cl)c1[O-] ZINC000017293302 364013999 /nfs/dbraw/zinc/01/39/99/364013999.db2.gz FGJCNBGPXWJBFO-XVNBXDOJSA-N -2 3 284.724 1.399 50 0 CDAAHL Cc1[n-]c2nn(-c3ccccc3)c([O-])c2c(=O)c1Cl ZINC000018222733 366278859 /nfs/dbraw/zinc/27/88/59/366278859.db2.gz XRWJBFARVRCSJC-UHFFFAOYSA-N -2 3 275.695 1.969 50 0 CDAAHL COc1ccc(C(=O)N2C[C@@H](C(=O)[O-])CC[C@H]2C)c([O-])c1 ZINC000263523078 397869625 /nfs/dbraw/zinc/86/96/25/397869625.db2.gz RYFOXUWXINULDK-ZJUUUORDSA-N -2 3 293.319 1.726 50 0 CDAAHL Cc1sc(Nc2ccc(C(=O)[O-])cc2)nc1[O-] ZINC000004893245 230369229 /nfs/dbraw/zinc/36/92/29/230369229.db2.gz PXOZYAXQSBPCLU-ZCFIWIBFSA-N -2 3 250.279 1.815 50 0 CDAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccncc2)ccc1O ZINC000019998251 358254536 /nfs/dbraw/zinc/25/45/36/358254536.db2.gz ORCTZVOWJREDGI-UHFFFAOYSA-N -2 3 294.288 1.286 50 0 CDAAHL C[C@@H]1[C@H]2C[C@@H](C[C@H]1N(CC(=O)[O-])CC(=O)[O-])C2(C)C ZINC000086015949 179216142 /nfs/dbraw/zinc/21/61/42/179216142.db2.gz WGDFPVCXQIKGKL-LMLFDSFASA-N -2 3 269.341 1.528 50 0 CDAAHL N[C@H](CSC(=S)[N-]CCCc1ccccc1)C(=O)[O-] ZINC000005946862 295332288 /nfs/dbraw/zinc/33/22/88/295332288.db2.gz XMEUXBMTQJJHED-LLVKDONJSA-N -2 3 298.433 1.639 50 0 in-vitro CDAAHL CN(C)C[P@](=O)([O-])[C@@H]1Cc2ccccc2[C@@H]1C(=O)[O-] ZINC000005501204 363197433 /nfs/dbraw/zinc/19/74/33/363197433.db2.gz AVXJHCOALLFXGU-NEPJUHHUSA-N -2 3 283.264 1.569 50 0 CDAAHL O=C([O-])/C(=C/c1cccc2c1NCCC2)CP(=O)([O-])[O-] ZINC000012324529 358996435 /nfs/dbraw/zinc/99/64/35/358996435.db2.gz IZQCSPUEYJFCGK-YRNVUSSQSA-N -3 3 297.247 1.690 50 0 CDAAHL O=C([O-])c1ccccc1SCc1cc(=O)[n-]c(=O)[nH]1 ZINC000004419282 356030653 /nfs/dbraw/zinc/03/06/53/356030653.db2.gz RCVHOEOKZMCDIN-UHFFFAOYSA-N -2 3 278.289 1.054 50 0 CDAAHL CC(C)(C)[C@H](NC(=O)c1cc([O-])cc(C(=O)[O-])c1)C(=O)[O-] ZINC000426465061 360672867 /nfs/dbraw/zinc/67/28/67/360672867.db2.gz BSWKWVDECAOQPU-SNVBAGLBSA-N -3 3 295.291 1.320 50 0 CDAAHL CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)Nc1ncccc1[O-] ZINC000071283074 364553042 /nfs/dbraw/zinc/55/30/42/364553042.db2.gz JFOVBKHYWJTTLO-SFYZADRCSA-N -2 3 250.254 1.083 50 0 CDAAHL CCC(=O)c1c([O-])n(-c2ccccc2Cl)c(=O)[n-]c1=O ZINC000004741976 170009067 /nfs/dbraw/zinc/00/90/67/170009067.db2.gz NNMFVQATNGDEFL-UHFFFAOYSA-N -2 3 294.694 1.478 50 0 CDAAHL CCC[C@@H](CCCc1c([O-])nc(N)[n-]c1=O)C(=O)[O-] ZINC000039438673 363561366 /nfs/dbraw/zinc/56/13/66/363561366.db2.gz HRBUOJWEUDYCSY-ZETCQYMHSA-N -3 3 269.301 1.294 50 0 CDAAHL CC(C)[C@@H](CP(=O)([O-])[O-])NC(=O)Cc1ccccc1 ZINC000022554010 171390648 /nfs/dbraw/zinc/39/06/48/171390648.db2.gz GKCHZVCHJUBQIW-GFCCVEGCSA-N -2 3 285.280 1.548 50 0 CDAAHL O=C1[N-]C(=S)NC1=Cc1ccc([O-])c(Cl)c1 ZINC000100211429 355952358 /nfs/dbraw/zinc/95/23/58/355952358.db2.gz JSFLMANINRULNX-DAXSKMNVSA-N -2 3 254.698 1.391 50 0 CDAAHL COC(=O)[C@]([O-])(c1ccc([O-])c(Cl)c1)C(F)(F)F ZINC000002469697 375160451 /nfs/dbraw/zinc/16/04/51/375160451.db2.gz XVCGAMCXZAGHNH-SECBINFHSA-N -2 3 284.617 1.969 50 0 CDAAHL O=C([O-])c1ccc2c(I)[n-]nc2c1 ZINC000031776809 304251813 /nfs/dbraw/zinc/25/18/13/304251813.db2.gz PTPFULUJKFPTCV-UHFFFAOYSA-N -2 3 288.044 1.866 50 0 CDAAHL C[C@@]1(CSc2ccccc2C(=O)[O-])NC(=O)[N-]C1=O ZINC000003408011 356001870 /nfs/dbraw/zinc/00/18/70/356001870.db2.gz PNBKVPJQBCUEBV-LBPRGKRZSA-N -2 3 280.305 1.075 50 0 CDAAHL CC(C)=C(NC(=O)c1ccccc1)P(=O)([O-])[O-] ZINC000027026548 360530370 /nfs/dbraw/zinc/53/03/70/360530370.db2.gz XJRUUGFKANRJEW-UHFFFAOYSA-N -2 3 255.210 1.846 50 0 CDAAHL CC(C)[C@@H](CC(=O)[O-])NC(=O)c1cc([O-])cc(C(=O)[O-])c1 ZINC000426534442 360681306 /nfs/dbraw/zinc/68/13/06/360681306.db2.gz KJWSHMIZNJZLBQ-LLVKDONJSA-N -3 3 295.291 1.320 50 0 CDAAHL Cc1c(CC(=O)NC2CC2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000008490550 170337617 /nfs/dbraw/zinc/33/76/17/170337617.db2.gz DLYABIAIOYWIKV-UHFFFAOYSA-N -2 3 289.287 1.334 50 0 CDAAHL CCc1ccc([C@@H](COC)[N-]S(=O)(=O)c2ncc[n-]2)o1 ZINC000585086194 482823417 /nfs/dbraw/zinc/82/34/17/482823417.db2.gz BSHQCXBRZIXKNK-SNVBAGLBSA-N -2 3 299.352 1.231 50 0 CDAAHL