smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([N-]c1cnns1)Nc1ccc(S(=O)(=O)[O-])cc1 ZINC000004476192 181112048 /nfs/dbraw/zinc/11/20/48/181112048.db2.gz HFESPRWGESBZKX-UHFFFAOYSA-N -2 3 300.321 1.429 50 0 DDAAHL COc1ccc(F)cc1S(=O)(=O)[N-]CCCCCC(=O)[O-] ZINC000040545134 183099308 /nfs/dbraw/zinc/09/93/08/183099308.db2.gz IKORNXHMKIVDPX-UHFFFAOYSA-N -2 3 319.354 1.758 50 0 DDAAHL CCc1c([O-])nc(SCC(=O)Nc2ccccc2)[n-]c1=O ZINC000000063761 406617505 /nfs/dbraw/zinc/61/75/05/406617505.db2.gz RWTBIZQIXIVTAW-UHFFFAOYSA-N -2 3 305.359 1.397 50 0 DDAAHL Cc1ccc(F)c(S(=O)(=O)[N-]C2(CC(=O)[O-])CCC2)c1 ZINC000094291217 193355874 /nfs/dbraw/zinc/35/58/74/193355874.db2.gz GWPRZADOZZYLCW-UHFFFAOYSA-N -2 3 301.339 1.810 50 0 DDAAHL O=C([O-])CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000020209606 304073169 /nfs/dbraw/zinc/07/31/69/304073169.db2.gz CLZMJCQSDUEKAE-UHFFFAOYSA-N -2 3 302.315 1.698 50 0 DDAAHL O=C(CCCc1c([O-])[nH]c(=S)[n-]c1=O)c1ccc(F)cc1 ZINC000000361685 257234318 /nfs/dbraw/zinc/23/43/18/257234318.db2.gz FCARVJIYUZBKFA-UHFFFAOYSA-N -2 3 308.334 1.326 50 0 DDAAHL Cc1c(CC(=O)NCC(C)C)c(=O)oc2cc([O-])cc([O-])c12 ZINC000008490551 406788360 /nfs/dbraw/zinc/78/83/60/406788360.db2.gz QCTVJEPDQFMELH-UHFFFAOYSA-N -2 3 305.330 1.827 50 0 DDAAHL Cc1occc1C(=O)[N-]n1c(=O)c2ccccc2[n-]c1=S ZINC000102001903 407318381 /nfs/dbraw/zinc/31/83/81/407318381.db2.gz WRVRBHBOSMSKSL-UHFFFAOYSA-N -2 3 301.327 1.971 50 0 DDAAHL Cc1ncc(CO)c(C=NNc2ccc(C(=O)[O-])cc2)c1[O-] ZINC000252628483 408807016 /nfs/dbraw/zinc/80/70/16/408807016.db2.gz SRGSRICSFCAGGU-UHFFFAOYSA-N -2 3 301.302 1.732 50 0 DDAAHL CCc1nc(=N[C@@H](C)[C@H](C)C(=O)Nc2ncccc2[O-])s[n-]1 ZINC000585142486 354815635 /nfs/dbraw/zinc/81/56/35/354815635.db2.gz XDMQFAFLGKMEAU-IUCAKERBSA-N -2 3 321.406 1.698 50 0 DDAAHL CCOc1ccc(C(C)=O)cc1Cc1c([O-])nc(N)[n-]c1=O ZINC000018212920 182098688 /nfs/dbraw/zinc/09/86/88/182098688.db2.gz MOSMCGFUJOWIOS-UHFFFAOYSA-N -2 3 303.318 1.250 50 0 DDAAHL Cc1ccc(C(=O)[N-]C(=O)CSc2nccc(=O)[n-]2)cc1 ZINC000018176364 182096432 /nfs/dbraw/zinc/09/64/32/182096432.db2.gz MUPBBZONGSNJBN-UHFFFAOYSA-N -2 3 303.343 1.539 50 0 biogenic,in-vitro DDAAHL O=C([O-])c1ccc(S(=O)(=O)[N-]CCc2ccccn2)c(F)c1 ZINC000170647478 197800044 /nfs/dbraw/zinc/80/00/44/197800044.db2.gz HNKQQFGOYCJXAO-UHFFFAOYSA-N -2 3 324.333 1.440 50 0 DDAAHL O=C([O-])C[N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl ZINC000003300761 181002374 /nfs/dbraw/zinc/00/23/74/181002374.db2.gz ZJCIKUPEPGZMTP-UHFFFAOYSA-N -2 3 317.672 1.722 50 0 DDAAHL CCc1c([O-])nc(SCC(=O)Nc2ccc(C)cc2)[n-]c1=O ZINC000000246342 406634118 /nfs/dbraw/zinc/63/41/18/406634118.db2.gz JYBUWMFENDETRX-UHFFFAOYSA-N -2 3 319.386 1.705 50 0 DDAAHL O=C([O-])[C@@H]1CC[C@H](C(=O)Nc2ccc(-c3nnn[n-]3)cc2)C1 ZINC000263170328 408046211 /nfs/dbraw/zinc/04/62/11/408046211.db2.gz FURUOKUAOXBSHE-VHSXEESVSA-N -2 3 301.306 1.306 50 0 DDAAHL O=C([O-])[C@@H]1CC[C@H](C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1 ZINC000263170328 408046213 /nfs/dbraw/zinc/04/62/13/408046213.db2.gz FURUOKUAOXBSHE-VHSXEESVSA-N -2 3 301.306 1.306 50 0 DDAAHL COC(=O)c1c[n-]nc1NC(=O)Cc1ccccc1C(=O)[O-] ZINC000071280573 292029639 /nfs/dbraw/zinc/02/96/39/292029639.db2.gz GOUIQXNPLAMBPT-UHFFFAOYSA-N -2 3 303.274 1.076 50 0 DDAAHL Cc1ncc2c(c1O)[C@H](c1c(=O)[n-]c(=S)n(C)c1[O-])OC2 ZINC000009190211 406805037 /nfs/dbraw/zinc/80/50/37/406805037.db2.gz HUBZMKDAYLEDJC-SNVBAGLBSA-N -2 3 307.331 1.177 50 0 DDAAHL Cc1ncc2c(c1[O-])[C@H](c1c(=O)[n-]c(=S)n(C)c1[O-])OC2 ZINC000009190211 406805039 /nfs/dbraw/zinc/80/50/39/406805039.db2.gz HUBZMKDAYLEDJC-SNVBAGLBSA-N -3 3 307.331 1.177 50 0 DDAAHL COc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Br)c1[O-] ZINC000018137508 182094615 /nfs/dbraw/zinc/09/46/15/182094615.db2.gz DZBRREFWOOFABV-XVNBXDOJSA-N -2 3 313.107 1.344 50 0 DDAAHL O=C([O-])[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F ZINC000000074414 406617661 /nfs/dbraw/zinc/61/76/61/406617661.db2.gz KTMGPIGNLAPLER-ZDUSSCGKSA-N -2 3 323.345 1.800 50 0 DDAAHL O=C([O-])CSc1nc2[n-]ncc2c(=O)n1-c1ccccc1 ZINC000036242363 304073191 /nfs/dbraw/zinc/07/31/91/304073191.db2.gz BSSWSKSNCYOFKM-UHFFFAOYSA-N -2 3 302.315 1.286 50 0 DDAAHL O=C([O-])CSc1nc2n[n-]cc2c(=O)n1-c1ccccc1 ZINC000036242363 304073192 /nfs/dbraw/zinc/07/31/92/304073192.db2.gz BSSWSKSNCYOFKM-UHFFFAOYSA-N -2 3 302.315 1.286 50 0 DDAAHL Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)[N-]3)c1 ZINC000334163640 257262708 /nfs/dbraw/zinc/26/27/08/257262708.db2.gz ZMCQNGPEPHCMOZ-UHFFFAOYSA-N -2 3 316.338 1.931 50 0 DDAAHL O=C([O-])CC[C@@H]1CCCCN1C(=O)c1ccc2n[n-]nc2c1 ZINC000261832021 222259153 /nfs/dbraw/zinc/25/91/53/222259153.db2.gz BSKHNYKVGKEFKW-NSHDSACASA-N -2 3 302.334 1.817 50 0 DDAAHL Cc1cc(C)nc(SCC(=O)[N-]C(=O)c2ccccc2[O-])n1 ZINC000004834331 181159450 /nfs/dbraw/zinc/15/94/50/181159450.db2.gz WGKMMFOYQMUVCA-UHFFFAOYSA-N -2 3 317.370 1.848 50 0 DDAAHL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]Cc2cccnc2)c1 ZINC000008030004 406774636 /nfs/dbraw/zinc/77/46/36/406774636.db2.gz ZQOHNAZSGUOVTM-UHFFFAOYSA-N -2 3 310.306 1.397 50 0 DDAAHL CCc1c([O-])nc(SCC(=O)NC2CCCCC2)[n-]c1=O ZINC000010059430 406819854 /nfs/dbraw/zinc/81/98/54/406819854.db2.gz ZOXUNEZTBGSDQR-UHFFFAOYSA-N -2 3 311.407 1.579 50 0 DDAAHL CC[C@@H](C)c1c([O-])nc(SCC(=O)NC(C)(C)C)[n-]c1=O ZINC000013453830 286813623 /nfs/dbraw/zinc/81/36/23/286813623.db2.gz KJIXSZSGJVDEFB-MRVPVSSYSA-N -2 3 313.423 1.996 50 0 DDAAHL Cc1c([O-])ccc2c(C)c(CC(=O)NCCC(=O)[O-])c(=O)oc12 ZINC000004064637 181069028 /nfs/dbraw/zinc/06/90/28/181069028.db2.gz AGFBGMSPOMHDRS-UHFFFAOYSA-N -2 3 319.313 1.249 50 0 biogenic DDAAHL NC(=O)c1ccccc1NC(=O)c1c([O-])[n-]c2ccccc2c1=O ZINC000018284969 182101209 /nfs/dbraw/zinc/10/12/09/182101209.db2.gz CSNVHINRSBGWKF-UHFFFAOYSA-N -2 3 323.308 1.585 50 0 DDAAHL O=C(c1ccc2cccnc2c1[O-])N1CCc2c(=O)[n-]cnc2C1 ZINC000072154103 191058670 /nfs/dbraw/zinc/05/86/70/191058670.db2.gz JYEFCANHUHONHE-UHFFFAOYSA-N -2 3 322.324 1.222 50 0 DDAAHL O=C([O-])[C@@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000004555489 181123847 /nfs/dbraw/zinc/12/38/47/181123847.db2.gz URPPIUACTSHDKN-ZCFIWIBFSA-N -2 3 317.128 1.571 50 0 DDAAHL COc1ccccc1NC(=O)CSc1nc([O-])cc(=O)[n-]1 ZINC000018168839 182095664 /nfs/dbraw/zinc/09/56/64/182095664.db2.gz XRLNQPVPOBXXOY-UHFFFAOYSA-N -2 3 307.331 1.215 50 0 DDAAHL CCn1c([O-])c([C@@H]2NCCc3ccccc32)c(=O)[n-]c1=S ZINC000020149698 182192555 /nfs/dbraw/zinc/19/25/55/182192555.db2.gz CBGAZRWWZONFFT-GFCCVEGCSA-N -2 3 303.387 1.866 50 0 DDAAHL Cc1ncc2c(c1O)[C@H](c1c(=O)[n-]c(=S)n(C)c1[O-])OC2 ZINC000100755758 407308436 /nfs/dbraw/zinc/30/84/36/407308436.db2.gz LOJBTEPBIJNKJX-SNVBAGLBSA-N -2 3 307.331 1.177 50 0 DDAAHL Cc1ncc2c(c1[O-])[C@H](c1c(=O)[n-]c(=S)n(C)c1[O-])OC2 ZINC000100755758 407308437 /nfs/dbraw/zinc/30/84/37/407308437.db2.gz LOJBTEPBIJNKJX-SNVBAGLBSA-N -3 3 307.331 1.177 50 0 DDAAHL O=C([O-])C1(NC(=O)c2c[n-]nc2-c2cccs2)CCOCC1 ZINC000426493280 419486197 /nfs/dbraw/zinc/48/61/97/419486197.db2.gz TXDHDEQFBATWGS-UHFFFAOYSA-N -2 3 321.358 1.502 50 0 DDAAHL Cc1ccc(-n2[n-]c(C(=O)Nc3ncccc3[O-])cc2=O)cc1 ZINC000097085044 407279319 /nfs/dbraw/zinc/27/93/19/407279319.db2.gz BUAQZQWWXCOOIA-UHFFFAOYSA-N -2 3 310.313 1.827 50 0 DDAAHL Cn1c2ccccc2c([O-])c(C(=O)Nc2ncccc2[O-])c1=O ZINC000100504435 407308029 /nfs/dbraw/zinc/30/80/29/407308029.db2.gz PMPNTJQPLDGDLF-UHFFFAOYSA-N -2 3 311.297 1.597 50 0 aggregator DDAAHL Cc1noc(C)c1C[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000109232128 407396376 /nfs/dbraw/zinc/39/63/76/407396376.db2.gz KLLZQCFIIUYHBP-UHFFFAOYSA-N -2 3 316.360 1.530 50 0 DDAAHL Cc1noc(C)c1C(=O)[N-]c1nnc(SCC(=O)[O-])s1 ZINC000004107223 181074258 /nfs/dbraw/zinc/07/42/58/181074258.db2.gz KTWRARWYLOWPTI-UHFFFAOYSA-N -2 3 314.348 1.572 50 0 DDAAHL COc1ccc([N-]S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)cc1 ZINC000003173338 406714571 /nfs/dbraw/zinc/71/45/71/406714571.db2.gz ZZQSRFASBWWWCX-UHFFFAOYSA-N -2 3 323.326 1.900 50 0 DDAAHL O=C([O-])[C@@H]1CN(C(=O)c2ccc3n[n-]nc3c2)c2ccccc21 ZINC000177483719 408633052 /nfs/dbraw/zinc/63/30/52/408633052.db2.gz CGTJFKDXQUMMHX-LLVKDONJSA-N -2 3 308.297 1.787 50 0 DDAAHL Nc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])ccc1O ZINC000003873267 181050752 /nfs/dbraw/zinc/05/07/52/181050752.db2.gz ISDVREGLMJJFJG-UHFFFAOYSA-N -2 3 308.315 1.473 50 0 DDAAHL CCCC[C@@H](C(=O)[O-])N1CCCn2nc(CCC(=O)[O-])cc2C1 ZINC000072474874 406883047 /nfs/dbraw/zinc/88/30/47/406883047.db2.gz FNEKQMQAGMEZKN-AWEZNQCLSA-N -2 3 323.393 1.749 50 0 DDAAHL CC(C)(C)[C@H](NC(=O)c1nnc2ccccc2c1[O-])C(=O)[O-] ZINC000095970083 407218607 /nfs/dbraw/zinc/21/86/07/407218607.db2.gz OMXODDOGBYQTFL-GFCCVEGCSA-N -2 3 303.318 1.152 50 0 DDAAHL CCc1c([O-])nc(SCC(=O)NCc2ccccc2)[n-]c1=O ZINC000000067498 406617640 /nfs/dbraw/zinc/61/76/40/406617640.db2.gz LWKFSZBTVRRLQV-UHFFFAOYSA-N -2 3 319.386 1.075 50 0 DDAAHL Cc1[nH]c2c(-c3ccccc3)c(=O)[n-]n2c(=O)c1CCC(=O)[O-] ZINC000049538564 407121775 /nfs/dbraw/zinc/12/17/75/407121775.db2.gz SWEKWCAWVCDZND-UHFFFAOYSA-N -2 3 313.313 1.309 50 0 DDAAHL Cc1c2nc(SCc3cc(=O)[n-]c(C)n3)[n-]c(=O)c2nn1C ZINC000057355752 184035715 /nfs/dbraw/zinc/03/57/15/184035715.db2.gz NZKNVYLGAHFSDJ-UHFFFAOYSA-N -2 3 318.362 1.061 50 0 DDAAHL Cc1cccc(NC(=O)CSc2nc([O-])cc(=O)[n-]2)c1C ZINC000017031184 182069474 /nfs/dbraw/zinc/06/94/74/182069474.db2.gz OQYGKOOMQQWUBB-UHFFFAOYSA-N -2 3 305.359 1.823 50 0 DDAAHL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])n(C)c2)c(F)c1 ZINC000012941360 406855914 /nfs/dbraw/zinc/85/59/14/406855914.db2.gz XKEOAKDUIZHHLK-UHFFFAOYSA-N -2 3 312.322 1.972 50 0 DDAAHL CC(=O)c1cc(-c2nc(C3CCCC3)nn2CC(=O)[O-])[n-]n1 ZINC000097578783 407299740 /nfs/dbraw/zinc/29/97/40/407299740.db2.gz OFBBTWVYARMRDB-UHFFFAOYSA-N -2 3 303.322 1.613 50 0 DDAAHL CC(=O)c1cc(-c2nc(C3CCCC3)nn2CC(=O)[O-])n[n-]1 ZINC000097578783 407299743 /nfs/dbraw/zinc/29/97/43/407299743.db2.gz OFBBTWVYARMRDB-UHFFFAOYSA-N -2 3 303.322 1.613 50 0 DDAAHL O=C([O-])COc1ccccc1C=NNC(=O)c1ccc([O-])cc1 ZINC000254828907 698408669 /nfs/dbraw/zinc/40/86/69/698408669.db2.gz XSKARGLNLJQZKF-UHFFFAOYSA-N -2 3 314.297 1.620 50 0 DDAAHL COCCOCCS(=O)(=O)[N-]c1c([O-])cccc1Cl ZINC000585086387 539556341 /nfs/dbraw/zinc/55/63/41/539556341.db2.gz PSOBMCFYHDAGGB-UHFFFAOYSA-N -2 3 309.771 1.450 50 0 DDAAHL CCOc1ccc2nc(Nc3nc([O-])cc(=O)[n-]3)nc(C)c2c1 ZINC000008576548 406790921 /nfs/dbraw/zinc/79/09/21/406790921.db2.gz GSZJFVYWYBIRNS-UHFFFAOYSA-N -2 3 313.317 1.869 50 0 DDAAHL Cc1ccc(F)c([N-]S(=O)(=O)c2cc(C(=O)[O-])n(C)c2)c1 ZINC000013002028 406857155 /nfs/dbraw/zinc/85/71/55/406857155.db2.gz IGAGEVQCQGDJTG-UHFFFAOYSA-N -2 3 312.322 1.972 50 0 DDAAHL CC[C@H](C)NC(=O)Cc1c(C)c2c([O-])cc([O-])cc2oc1=O ZINC000008480926 406788237 /nfs/dbraw/zinc/78/82/37/406788237.db2.gz HTWNYUQJPLDNLX-QMMMGPOBSA-N -2 3 305.330 1.970 50 0 DDAAHL O=c1[n-]cnc2c1C(c1ccc(F)cc1)c1c(=O)[n-]cnc1O2 ZINC000013943959 304814669 /nfs/dbraw/zinc/81/46/69/304814669.db2.gz HXHOMJGZVQXHSN-UHFFFAOYSA-N -2 3 312.260 1.278 50 0 DDAAHL O=C([O-])[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1 ZINC000000087730 406620145 /nfs/dbraw/zinc/62/01/45/406620145.db2.gz NQNOZBXLAORQQT-NSHDSACASA-N -2 3 311.384 1.722 50 0 DDAAHL CSCC[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)[O-] ZINC000001795928 406677718 /nfs/dbraw/zinc/67/77/18/406677718.db2.gz JYLONKSMICIFOZ-VIFPVBQESA-N -2 3 307.368 1.310 50 0 DDAAHL Cc1c([O-])ccc2c(C)c(CCC(=O)NCC(=O)[O-])c(=O)oc12 ZINC000004063293 181068666 /nfs/dbraw/zinc/06/86/66/181068666.db2.gz GDSJWQGWCGGMOX-UHFFFAOYSA-N -2 3 319.313 1.249 50 0 biogenic DDAAHL CCC[C@@](C)([N-]S(=O)(=O)c1c(C)nn(C)c1Cl)C(=O)[O-] ZINC000097990800 407303760 /nfs/dbraw/zinc/30/37/60/407303760.db2.gz TWMBYIHDDRDAQO-LLVKDONJSA-N -2 3 323.802 1.304 50 0 DDAAHL O=C([O-])COc1ccc(Cl)cc1CN1CC[C@@H](C(=O)[O-])C1 ZINC000252505810 408801529 /nfs/dbraw/zinc/80/15/29/408801529.db2.gz VTXGUWRHMKQZHZ-SECBINFHSA-N -2 3 313.737 1.710 50 0 DDAAHL Cc1c([O-])ccc2c(C)c(CC(=O)N[C@@H](C)C(=O)[O-])c(=O)oc12 ZINC000004064355 181068888 /nfs/dbraw/zinc/06/88/88/181068888.db2.gz WLUDKAJBUMWIEQ-VIFPVBQESA-N -2 3 319.313 1.247 50 0 biogenic DDAAHL CCc1c([O-])nc(N2CCN(Cc3ccccc3)CC2)[n-]c1=O ZINC000008602297 406789920 /nfs/dbraw/zinc/78/99/20/406789920.db2.gz ZFIMCJSJHVILLE-UHFFFAOYSA-N -2 3 314.389 1.360 50 0 DDAAHL Cc1[nH]c2c(-c3ccccc3)c(=O)[n-]n2c(=O)c1CCC(=O)[O-] ZINC000102569326 407324227 /nfs/dbraw/zinc/32/42/27/407324227.db2.gz NYVIKXIYFPNWIW-UHFFFAOYSA-N -2 3 313.313 1.721 50 0 DDAAHL Cc1c2cc(F)ccc2oc1S(=O)(=O)[N-][C@@H](C)C(=O)[O-] ZINC000261666000 539275277 /nfs/dbraw/zinc/27/52/77/539275277.db2.gz JPHDYCWWLVCFSI-ZETCQYMHSA-N -2 3 301.295 1.632 50 0 DDAAHL O=C(CSc1nc([O-])cc(=O)[n-]1)Nc1cccc(Cl)c1 ZINC000017032376 182069843 /nfs/dbraw/zinc/06/98/43/182069843.db2.gz YPASAXZJHVCFTD-UHFFFAOYSA-N -2 3 311.750 1.860 50 0 DDAAHL Cc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)n[n-]c2=S)c1 ZINC000005901053 181294588 /nfs/dbraw/zinc/29/45/88/181294588.db2.gz QZKZKNYGODSMEJ-UHFFFAOYSA-N -2 3 315.358 1.206 50 0 DDAAHL O=C([O-])CC(=O)Nc1ccc(NC(=O)c2ccco2)c([O-])c1 ZINC000000395247 406644020 /nfs/dbraw/zinc/64/40/20/406644020.db2.gz JOUVTWXQAQFBGR-UHFFFAOYSA-N -2 3 304.258 1.651 50 0 DDAAHL CCOC(=O)c1c(C)nc(=O)[n-]c1S[C@H](CC)C(=O)[O-] ZINC000005251657 181222586 /nfs/dbraw/zinc/22/25/86/181222586.db2.gz SOICTTLVILTTID-SSDOTTSWSA-N -2 3 300.336 1.210 50 0 DDAAHL Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1SC(=O)[N-]C1=O ZINC000100149952 193795491 /nfs/dbraw/zinc/79/54/91/193795491.db2.gz WDKUQPOSYZGRIV-QBQSQJOESA-N -2 3 301.327 1.892 50 0 DDAAHL CSc1nc2ncc(C(=O)c3ccccc3[O-])cc2c(=O)[n-]1 ZINC000009586991 406811265 /nfs/dbraw/zinc/81/12/65/406811265.db2.gz FQDGABCVLMHBIB-UHFFFAOYSA-N -2 3 313.338 1.977 50 0 DDAAHL CC(C)CO[N-]C(=O)CCn1c(=O)c2ccccc2[n-]c1=S ZINC000123156014 407321358 /nfs/dbraw/zinc/32/13/58/407321358.db2.gz VVVQASLRYQIUBD-UHFFFAOYSA-N -2 3 321.402 1.779 50 0 DDAAHL COc1ccc(C(=O)NC2(CC(=O)[O-])CCOCC2)c([O-])c1 ZINC000663122619 484685935 /nfs/dbraw/zinc/68/59/35/484685935.db2.gz LJKPYWVXRCHIIA-UHFFFAOYSA-N -2 3 309.318 1.155 50 0 DDAAHL O=C([O-])CC[C@H]1CCCN(C(=O)c2ccc3n[n-]nc3c2)C1 ZINC000195090827 201338447 /nfs/dbraw/zinc/33/84/47/201338447.db2.gz FJCOMFVUFLZSBP-SNVBAGLBSA-N -2 3 302.334 1.675 50 0 DDAAHL CC(=O)c1ccc(NC(=O)c2nccnc2C(=O)[O-])cc1[O-] ZINC000071286023 406837806 /nfs/dbraw/zinc/83/78/06/406837806.db2.gz IGHKQLXPWOYANH-UHFFFAOYSA-N -2 3 301.258 1.335 50 0 DDAAHL CCC[C@](C)([N-]S(=O)(=O)c1c(C)nn(C)c1Cl)C(=O)[O-] ZINC000097990799 407303940 /nfs/dbraw/zinc/30/39/40/407303940.db2.gz TWMBYIHDDRDAQO-NSHDSACASA-N -2 3 323.802 1.304 50 0 DDAAHL Cn1c(=S)[n-]nc1-c1cccc(-c2n[n-]c(=S)n2C)n1 ZINC000205831330 201427391 /nfs/dbraw/zinc/42/73/91/201427391.db2.gz UKWYMRFNIXDASH-UHFFFAOYSA-N -2 3 305.392 1.998 50 0 DDAAHL COCCS(=O)(=O)[N-]c1cc2ccccc2cc1C(=O)[O-] ZINC000042808156 183311572 /nfs/dbraw/zinc/31/15/72/183311572.db2.gz HFBXDMPTIIBYBT-UHFFFAOYSA-N -2 3 309.343 1.926 50 0 DDAAHL Cc1cc(C)[n-]c(=N[N-]S(=O)(=O)c2ccc(F)cc2F)n1 ZINC000009153973 406803716 /nfs/dbraw/zinc/80/37/16/406803716.db2.gz LKSGADDJTVAXHK-UHFFFAOYSA-N -2 3 314.317 1.677 50 0 DDAAHL Cc1nn(-c2ccc(-c3nn[n-]n3)cc2)c(C)c1CCC(=O)[O-] ZINC000067642199 696362584 /nfs/dbraw/zinc/36/25/84/696362584.db2.gz SQDKRBQJESCUMV-UHFFFAOYSA-N -2 3 312.333 1.686 50 0 DDAAHL O=C(c1ccccc1)C1=C([O-])c2ccccc2S(=O)(=O)[N-]1 ZINC000006015751 181306360 /nfs/dbraw/zinc/30/63/60/181306360.db2.gz OYPKGKZBHGUSOM-CYBMUJFWSA-N -2 3 301.323 1.413 50 0 DDAAHL CCOc1ccccc1NC(=O)CSc1nc([O-])cc(=O)[n-]1 ZINC000016212367 182037563 /nfs/dbraw/zinc/03/75/63/182037563.db2.gz DCKGLXSHVOKEJD-UHFFFAOYSA-N -2 3 321.358 1.605 50 0 DDAAHL O=C([O-])Cn1ccc(NC(=O)c2cc(Cl)c(Cl)[n-]2)n1 ZINC000122953426 418505854 /nfs/dbraw/zinc/50/58/54/418505854.db2.gz XRLPHCVROBYXGL-UHFFFAOYSA-N -2 3 303.105 1.855 50 0 DDAAHL O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2cccc3ccccc32)c[nH]1 ZINC000004270307 181090277 /nfs/dbraw/zinc/09/02/77/181090277.db2.gz RMRHWJLOBIBQTM-UHFFFAOYSA-N -2 3 317.326 1.430 50 0 DDAAHL CC(C)Cc1c([O-])nc(SCCN2CCOCC2)[n-]c1=O ZINC000009056958 406802065 /nfs/dbraw/zinc/80/20/65/406802065.db2.gz JLRFJFORWAACBU-UHFFFAOYSA-N -2 3 313.423 1.098 50 0 DDAAHL C[C@]1(NC(=O)c2ccc3n[n-]nc3c2)CCCC[C@H]1C(=O)[O-] ZINC000262707371 203387915 /nfs/dbraw/zinc/38/79/15/203387915.db2.gz BULGUNHYUNELAE-BONVTDFDSA-N -2 3 302.334 1.721 50 0 DDAAHL O=C([O-])c1ccc(OCc2n[n-]c(=O)n2-c2ccccc2)cc1 ZINC000016740059 182059368 /nfs/dbraw/zinc/05/93/68/182059368.db2.gz GLDDYFLDOOCHHG-UHFFFAOYSA-N -2 3 311.297 1.838 50 0 DDAAHL O=C([O-])C1([N-]S(=O)(=O)c2ccccc2F)CCCCC1 ZINC000013262868 406861524 /nfs/dbraw/zinc/86/15/24/406861524.db2.gz GFVJGJVRSARYKX-UHFFFAOYSA-N -2 3 301.339 1.892 50 0 DDAAHL Cn1c(CNC(=O)c2cc3c(cc2[O-])CCCC3)n[n-]c1=S ZINC000066625360 407256315 /nfs/dbraw/zinc/25/63/15/407256315.db2.gz UTNYMZQVCFSBGK-UHFFFAOYSA-N -2 3 318.402 1.992 50 0 DDAAHL COc1cc([O-])c(Cl)c2c1C(=O)[C@@]1(O2)C([O-])=CC(=O)C[C@@H]1C ZINC000100122107 295004132 /nfs/dbraw/zinc/00/41/32/295004132.db2.gz SXCNFUDOBRUGOV-XHLQUELWSA-N -2 3 324.716 1.936 50 0 DDAAHL COc1cc([O-])c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C([O-])C[C@@H]1C ZINC000100122107 295004134 /nfs/dbraw/zinc/00/41/34/295004134.db2.gz SXCNFUDOBRUGOV-XHLQUELWSA-N -2 3 324.716 1.936 50 0 DDAAHL CCC(=O)[N-]C(=O)c1c([N-]C(=O)CC)onc1-c1ccccn1 ZINC000004771745 181150575 /nfs/dbraw/zinc/15/05/75/181150575.db2.gz BVLHHYIWVLXLIJ-UHFFFAOYSA-N -2 3 316.317 1.752 50 0 DDAAHL CCOC(=O)c1cc(S(=O)(=O)[N-]c2ccc(F)cc2)n[n-]1 ZINC000021096419 182265180 /nfs/dbraw/zinc/26/51/80/182265180.db2.gz BHBXJVOEWQGKKP-UHFFFAOYSA-N -2 3 313.310 1.526 50 0 DDAAHL CCCC[C@H](C(=O)[O-])N1CCCn2nc(CCC(=O)[O-])cc2C1 ZINC000072474875 406883518 /nfs/dbraw/zinc/88/35/18/406883518.db2.gz FNEKQMQAGMEZKN-CQSZACIVSA-N -2 3 323.393 1.749 50 0 DDAAHL O=S(=O)([O-])c1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1 ZINC000001648143 180883703 /nfs/dbraw/zinc/88/37/03/180883703.db2.gz TZBROGJRQUABOK-UHFFFAOYSA-N -3 3 304.301 1.039 50 0 DDAAHL CC(C)(C)OC([O-])=NOC(ON=C([O-])OC(C)(C)C)C(=O)[O-] ZINC000098072748 407305351 /nfs/dbraw/zinc/30/53/51/407305351.db2.gz ZIYWXLQWLQAXNJ-UHFFFAOYSA-N -3 3 322.314 1.310 50 0 DDAAHL CC(C)(C)OC(=O)NOC(ON=C([O-])OC(C)(C)C)C(=O)[O-] ZINC000098072748 407305353 /nfs/dbraw/zinc/30/53/53/407305353.db2.gz ZIYWXLQWLQAXNJ-UHFFFAOYSA-N -2 3 322.314 1.310 50 0 DDAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccc1Cl ZINC000100922666 407308749 /nfs/dbraw/zinc/30/87/49/407308749.db2.gz HJKZSTIQINGLLG-VXGBXAGGSA-N -2 3 318.764 1.667 50 0 DDAAHL O=C(CCc1ccc(F)cc1F)NCCc1nc([O-])cc(=O)[n-]1 ZINC000221186603 407546320 /nfs/dbraw/zinc/54/63/20/407546320.db2.gz ZHDGTMHJPOSXQI-UHFFFAOYSA-N -2 3 323.299 1.045 50 0 DDAAHL COc1ccc(Cl)cc1C(=O)NCCc1nc([O-])cc(=O)[n-]1 ZINC000219874340 407534507 /nfs/dbraw/zinc/53/45/07/407534507.db2.gz KJIGPCUVOSNFJH-UHFFFAOYSA-N -2 3 323.736 1.522 50 0 DDAAHL CO[C@H](C)CS(=O)(=O)[N-]c1cccc([O-])c1Br ZINC000585141186 354814878 /nfs/dbraw/zinc/81/48/78/354814878.db2.gz RDMSMSLGXGCLNX-SSDOTTSWSA-N -2 3 324.196 1.931 50 0 DDAAHL COc1cc([O-])c(Cl)c2c1C(=O)[C@@]1(O2)C([O-])=CC(=O)C[C@H]1C ZINC000100122105 295004179 /nfs/dbraw/zinc/00/41/79/295004179.db2.gz SXCNFUDOBRUGOV-BAHMLBHCSA-N -2 3 324.716 1.936 50 0 DDAAHL COc1cc([O-])c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C([O-])C[C@H]1C ZINC000100122105 295004181 /nfs/dbraw/zinc/00/41/81/295004181.db2.gz SXCNFUDOBRUGOV-BAHMLBHCSA-N -2 3 324.716 1.936 50 0 DDAAHL CCc1c([O-])nc(SCC(=O)NCc2ccccc2)[n-]c1=O ZINC000020191122 182195570 /nfs/dbraw/zinc/19/55/70/182195570.db2.gz XSKVAESAVFDBSO-UHFFFAOYSA-N -2 3 319.386 1.446 50 0 DDAAHL O=C(Nc1ncccc1[O-])c1c(=O)[nH]c2c(c1[O-])CCCC2 ZINC000008818407 406797493 /nfs/dbraw/zinc/79/74/93/406797493.db2.gz HTCMHJDMALTSOD-UHFFFAOYSA-N -2 3 301.302 1.312 50 0 DDAAHL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]Cc2ccccn2)c1 ZINC000013093575 406858515 /nfs/dbraw/zinc/85/85/15/406858515.db2.gz XESGXGGTURXOJC-UHFFFAOYSA-N -2 3 310.306 1.397 50 0 DDAAHL O=C([O-])c1csc(S(=O)(=O)[N-]CCc2ccccc2)c1 ZINC000013305518 406861457 /nfs/dbraw/zinc/86/14/57/406861457.db2.gz JZWHXNSJXIHCOP-UHFFFAOYSA-N -2 3 311.384 1.967 50 0 DDAAHL O=C(CSc1nccc(=O)[n-]1)Nc1cc(Cl)ccc1[O-] ZINC000005238150 181220623 /nfs/dbraw/zinc/22/06/23/181220623.db2.gz VFZYTOFTGSXJND-UHFFFAOYSA-N -2 3 311.750 1.860 50 0 DDAAHL O=C(CC(=O)[N-]C(=O)c1ccccc1)[N-]C(=O)c1ccccc1 ZINC000005681272 181271401 /nfs/dbraw/zinc/27/14/01/181271401.db2.gz WYKRPBOMAURTFZ-UHFFFAOYSA-N -2 3 310.309 1.290 50 0 DDAAHL C[C@H](NC(=O)CSc1nc([O-])cc(=O)[n-]1)c1ccccc1 ZINC000017086445 182074910 /nfs/dbraw/zinc/07/49/10/182074910.db2.gz HQTSIZHNGCSGPJ-VIFPVBQESA-N -2 3 305.359 1.445 50 0 DDAAHL O=C(Nn1c(=O)c2ccccc2[n-]c1=S)c1ccccc1[O-] ZINC000102439023 193887614 /nfs/dbraw/zinc/88/76/14/193887614.db2.gz VISNYXPKSDJODT-UHFFFAOYSA-N -2 3 313.338 1.775 50 0 DDAAHL CCO[N-]C(=O)CCc1c(C)nc(-c2ccncc2)[n-]c1=O ZINC000058298132 184102442 /nfs/dbraw/zinc/10/24/42/184102442.db2.gz HAJWMTCOUJNELZ-UHFFFAOYSA-N -2 3 302.334 1.141 50 0 DDAAHL O=C([O-])COc1ccc(Cl)cc1CN1CC[C@H](C(=O)[O-])C1 ZINC000252505812 408802334 /nfs/dbraw/zinc/80/23/34/408802334.db2.gz VTXGUWRHMKQZHZ-VIFPVBQESA-N -2 3 313.737 1.710 50 0 DDAAHL O=c1cc(Cc2n[n-]c(=S)n2-c2ccc(F)cc2)[nH]c(=O)[n-]1 ZINC000005903941 181294230 /nfs/dbraw/zinc/29/42/30/181294230.db2.gz NTYKVBNFKZBTSL-UHFFFAOYSA-N -2 3 319.321 1.036 50 0 DDAAHL CSCC[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)[O-] ZINC000001795929 406676707 /nfs/dbraw/zinc/67/67/07/406676707.db2.gz JYLONKSMICIFOZ-SECBINFHSA-N -2 3 307.368 1.310 50 0 DDAAHL CCc1nc(=N[C@@H](C)[C@@H](C)C(=O)Nc2ncccc2[O-])s[n-]1 ZINC000585142482 354815579 /nfs/dbraw/zinc/81/55/79/354815579.db2.gz XDMQFAFLGKMEAU-BDAKNGLRSA-N -2 3 321.406 1.698 50 0 DDAAHL O=C([O-])CC[C@@H]1CCCN(C(=O)c2ccc3n[n-]nc3c2)C1 ZINC000195090839 201338910 /nfs/dbraw/zinc/33/89/10/201338910.db2.gz FJCOMFVUFLZSBP-JTQLQIEISA-N -2 3 302.334 1.675 50 0 DDAAHL Cc1ccc(-n2ncc3c2nc(SCC(=O)[O-])[n-]c3=O)cc1 ZINC000000429063 406647885 /nfs/dbraw/zinc/64/78/85/406647885.db2.gz ITYGZXMYYMNEBY-UHFFFAOYSA-N -2 3 316.342 1.594 50 0 DDAAHL O=C(C[C@@H]1SC(=O)[N-]C1=O)Nc1cc(Cl)ccc1[O-] ZINC000006925752 406745324 /nfs/dbraw/zinc/74/53/24/406745324.db2.gz FKZKILQRORLFPR-QMMMGPOBSA-N -2 3 300.723 1.726 50 0 DDAAHL O=C(CSc1nc([O-])cc(=O)[n-]1)Nc1ccccc1Cl ZINC000009059326 406801783 /nfs/dbraw/zinc/80/17/83/406801783.db2.gz UVYPZCSMPWCSDJ-UHFFFAOYSA-N -2 3 311.750 1.860 50 0 DDAAHL Cc1ncc2c(c1[O-])[C@H](c1c([O-])n(C)c(=S)n(C)c1=O)OC2 ZINC000003999911 302705731 /nfs/dbraw/zinc/70/57/31/302705731.db2.gz CNVMFUBBVIQIQW-LLVKDONJSA-N -2 3 321.358 1.188 50 0 biogenic DDAAHL CC(=O)Nc1ccc(C(=O)CSc2nc([O-])cc(=O)[n-]2)cc1 ZINC000017920163 182088080 /nfs/dbraw/zinc/08/80/80/182088080.db2.gz STTXGHVXBSPXEL-UHFFFAOYSA-N -2 3 319.342 1.409 50 0 DDAAHL Cc1ncc2c(c1[O-])[C@@H](c1c([O-])n(C)c(=S)n(C)c1=O)OC2 ZINC000003999910 406720499 /nfs/dbraw/zinc/72/04/99/406720499.db2.gz CNVMFUBBVIQIQW-NSHDSACASA-N -2 3 321.358 1.188 50 0 biogenic DDAAHL COc1ccc2c(C)nc(Nc3nc([O-])c(C)c(=O)[n-]3)nc2c1 ZINC000018127290 182094011 /nfs/dbraw/zinc/09/40/11/182094011.db2.gz NYRHBKQYUOPXRY-UHFFFAOYSA-N -2 3 313.317 1.788 50 0 DDAAHL CCOC(=O)c1cc(S(=O)(=O)[N-]c2ccc(CC)cc2)n[n-]1 ZINC000012414690 406843696 /nfs/dbraw/zinc/84/36/96/406843696.db2.gz XEADGSCSEACYBM-UHFFFAOYSA-N -2 3 323.374 1.950 50 0 DDAAHL O=C(NCCNC(=O)c1ccccc1[O-])c1ccccc1[O-] ZINC000001676266 303774178 /nfs/dbraw/zinc/77/41/78/303774178.db2.gz LWNOWAINQJDXCQ-UHFFFAOYSA-N -2 3 300.314 1.258 50 0 DDAAHL CC(C)Cc1c([O-])nc(SCC(=O)NC(C)(C)C)[n-]c1=O ZINC000005129512 181207214 /nfs/dbraw/zinc/20/72/14/181207214.db2.gz SSDJUMZVHPYYOK-UHFFFAOYSA-N -2 3 313.423 1.681 50 0 DDAAHL Cc1ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C(C)C)c(F)c1F ZINC000629291774 422586617 /nfs/dbraw/zinc/58/66/17/422586617.db2.gz OZDWCJSKLAQNON-LLVKDONJSA-N -2 3 307.318 1.661 50 0 DDAAHL O=S(=O)([O-])c1cc([O-])c2c(cccc2S(=O)(=O)[O-])c1 ZINC000001648144 406674155 /nfs/dbraw/zinc/67/41/55/406674155.db2.gz XQAFHGXXHIZSGZ-UHFFFAOYSA-N -3 3 304.301 1.039 50 0 DDAAHL O=S(=O)([N-]N=c1cnc2ccccc2[n-]1)c1ccccc1 ZINC000012821431 406853047 /nfs/dbraw/zinc/85/30/47/406853047.db2.gz GPBGOPJJJXRBJE-UHFFFAOYSA-N -2 3 300.343 1.935 50 0 DDAAHL O=C([O-])COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000004809225 181154921 /nfs/dbraw/zinc/15/49/21/181154921.db2.gz RGQKSDBREYJDKS-UHFFFAOYSA-N -2 3 307.327 1.951 50 0 DDAAHL CCOC(=O)c1c(C)nc(=O)[n-]c1S[C@@H](CC)C(=O)[O-] ZINC000005251656 181222392 /nfs/dbraw/zinc/22/23/92/181222392.db2.gz SOICTTLVILTTID-ZETCQYMHSA-N -2 3 300.336 1.210 50 0 DDAAHL C[C@]1(NC(=O)c2ccc3n[n-]nc3c2)CCCC[C@@H]1C(=O)[O-] ZINC000262707370 203387517 /nfs/dbraw/zinc/38/75/17/203387517.db2.gz BULGUNHYUNELAE-BMIGLBTASA-N -2 3 302.334 1.721 50 0 DDAAHL Cc1ccc([O-])c(S(=O)(=O)[N-]c2c(C)cccc2C(N)=O)c1 ZINC000078698599 407041578 /nfs/dbraw/zinc/04/15/78/407041578.db2.gz RQRZFTNACDGLMT-UHFFFAOYSA-N -2 3 320.370 1.909 50 0 DDAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(O)c2)cc1 ZINC000004660904 181133534 /nfs/dbraw/zinc/13/35/34/181133534.db2.gz JMQCQPWJIFZVEK-UHFFFAOYSA-N -2 3 323.326 1.900 50 0 DDAAHL O=C([O-])[C@H](Cc1ccco1)[P@](=O)([O-])CN1CCCCC1 ZINC000004858047 181164370 /nfs/dbraw/zinc/16/43/70/181164370.db2.gz JSZZIJUIFCDBLV-LBPRGKRZSA-N -2 3 301.279 1.989 50 0 DDAAHL CC[C@@H](C(=O)NCCc1nc([O-])c(C)c(=O)[n-]1)c1ccccc1 ZINC000101825126 418494883 /nfs/dbraw/zinc/49/48/83/418494883.db2.gz NUJVESPGPKOVLS-CYBMUJFWSA-N -2 3 315.373 1.378 50 0 DDAAHL CCC[C@@]1(C(=O)[O-])CCCN(C(=O)Cc2cnc(C)[n-]c2=O)C1 ZINC000092039015 193145307 /nfs/dbraw/zinc/14/53/07/193145307.db2.gz SRPSGBQOFUALHW-MRXNPFEDSA-N -2 3 321.377 1.114 50 0 DDAAHL Cc1c(CC(=O)N2CCCC2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000012894048 406853736 /nfs/dbraw/zinc/85/37/36/406853736.db2.gz GMHVKGLYDXDYST-UHFFFAOYSA-N -2 3 303.314 1.678 50 0 DDAAHL COC(=O)c1sc2[n-]c(C3CC3)nc(=O)c2c1CC(=O)[O-] ZINC000003888496 181052814 /nfs/dbraw/zinc/05/28/14/181052814.db2.gz OKYLUOLBHSOKAJ-UHFFFAOYSA-N -2 3 308.315 1.276 50 0 DDAAHL CCC[C@@H]1CN(C(=O)c2ccc3n[n-]nc3c2)C[C@H]1C(=O)[O-] ZINC000091364557 193046489 /nfs/dbraw/zinc/04/64/89/193046489.db2.gz VRSOAPJOSYAQQY-GHMZBOCLSA-N -2 3 302.334 1.531 50 0 DDAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)cc2F)c[nH]1 ZINC000020009993 182176890 /nfs/dbraw/zinc/17/68/90/182176890.db2.gz RYCMLPIWBQOMQE-UHFFFAOYSA-N -2 3 302.258 1.792 50 0 DDAAHL Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1SC(=O)[N-]C1=O ZINC000022135465 182310805 /nfs/dbraw/zinc/31/08/05/182310805.db2.gz WDKUQPOSYZGRIV-PAKSIRSJSA-N -2 3 301.327 1.892 50 0 DDAAHL CCn1c([O-])c([C@H]2NCCc3ccccc32)c(=O)[n-]c1=S ZINC000020149699 182192524 /nfs/dbraw/zinc/19/25/24/182192524.db2.gz CBGAZRWWZONFFT-LBPRGKRZSA-N -2 3 303.387 1.866 50 0 DDAAHL O=C([O-])CC[C@H]1CCCCN1C(=O)c1ccc2n[n-]nc2c1 ZINC000261832019 222259422 /nfs/dbraw/zinc/25/94/22/222259422.db2.gz BSKHNYKVGKEFKW-LLVKDONJSA-N -2 3 302.334 1.817 50 0 DDAAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000005497984 181250126 /nfs/dbraw/zinc/25/01/26/181250126.db2.gz DXPKLCSLHQPQSD-UHFFFAOYSA-N -3 3 321.310 1.884 50 0 DDAAHL O=C1[N-]C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc21 ZINC000005516115 181252414 /nfs/dbraw/zinc/25/24/14/181252414.db2.gz PVMBQJDYZYHVHZ-UHFFFAOYSA-N -2 3 308.340 1.433 50 0 DDAAHL O=C([O-])[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1 ZINC000000087734 406619970 /nfs/dbraw/zinc/61/99/70/406619970.db2.gz NQNOZBXLAORQQT-LLVKDONJSA-N -2 3 311.384 1.722 50 0 DDAAHL CC[C@H](C)c1c([O-])nc(SCC(=O)NC(C)(C)C)[n-]c1=O ZINC000013453835 287785489 /nfs/dbraw/zinc/78/54/89/287785489.db2.gz KJIXSZSGJVDEFB-QMMMGPOBSA-N -2 3 313.423 1.996 50 0 DDAAHL CCC(=O)c1c([O-])n(-c2cccc3ccccc32)c(=O)[n-]c1=O ZINC000009190227 406804650 /nfs/dbraw/zinc/80/46/50/406804650.db2.gz LHDHOVXIXRXHDR-UHFFFAOYSA-N -2 3 310.309 1.977 50 0 DDAAHL COc1ccc(C2c3c(=O)[n-]cnc3Oc3nc[n-]c(=O)c32)cc1 ZINC000009310910 295115208 /nfs/dbraw/zinc/11/52/08/295115208.db2.gz VRRCMNOMRRSFHO-UHFFFAOYSA-N -2 3 324.296 1.148 50 0 DDAAHL O=C([O-])c1nccnc1C(=O)[N-]c1ccc(Cl)c2nonc21 ZINC000072400833 191150726 /nfs/dbraw/zinc/15/07/26/191150726.db2.gz VEFKDAHDIWSKPS-UHFFFAOYSA-N -2 3 319.664 1.617 50 0 DDAAHL CCOC(=O)c1cc(S(=O)(=O)[N-]c2ccc(C)cc2)n[n-]1 ZINC000021096279 182265502 /nfs/dbraw/zinc/26/55/02/182265502.db2.gz HIOCNXXLKJERCU-UHFFFAOYSA-N -2 3 309.347 1.696 50 0 DDAAHL Cc1cc(C)n(C[N-]c2nonc2[N-]Cn2nc(C)cc2C)n1 ZINC000032252409 406946836 /nfs/dbraw/zinc/94/68/36/406946836.db2.gz WYFOXNBPKYDOBY-UHFFFAOYSA-N -2 3 316.369 1.835 50 0 DDAAHL O=C([N-]S(=O)(=O)c1ccc2n[n-]nc2c1)c1ccc(F)cc1 ZINC000253426090 407444183 /nfs/dbraw/zinc/44/41/83/407444183.db2.gz XWGVWKAZFWBMOO-UHFFFAOYSA-N -2 3 320.305 1.216 50 0 DDAAHL CO[C@](C)(C(=O)[O-])C(=O)Nc1cc(Br)ccc1[O-] ZINC000663114829 484679799 /nfs/dbraw/zinc/67/97/99/484679799.db2.gz IXFQOUWRAFZJPU-NSHDSACASA-N -2 3 318.123 1.583 50 0 DDAAHL O=C([O-])[C@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000004555490 181123968 /nfs/dbraw/zinc/12/39/68/181123968.db2.gz URPPIUACTSHDKN-LURJTMIESA-N -2 3 317.128 1.571 50 0 DDAAHL O=C(C[C@H]1SC(=O)[N-]C1=O)Nc1cc(Cl)ccc1[O-] ZINC000006925751 406745115 /nfs/dbraw/zinc/74/51/15/406745115.db2.gz FKZKILQRORLFPR-MRVPVSSYSA-N -2 3 300.723 1.726 50 0 DDAAHL Cc1n[n-]c(=S)n1[N-]C(=O)c1cncc(Br)c1 ZINC000009609162 406812041 /nfs/dbraw/zinc/81/20/41/406812041.db2.gz DNHLAHPABUCQSE-UHFFFAOYSA-N -2 3 314.168 1.791 50 0 DDAAHL Cc1ccc([O-])c(C(=O)c2cnn(-c3nc(C)cc(=O)[n-]3)c2)c1 ZINC000015980332 182028162 /nfs/dbraw/zinc/02/81/62/182028162.db2.gz KVIATZSTPXRFLY-UHFFFAOYSA-N -2 3 310.313 1.509 50 0 DDAAHL O=C([O-])CC[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000002927918 406707458 /nfs/dbraw/zinc/70/74/58/406707458.db2.gz HOYOGYSUBWGBCP-UHFFFAOYSA-N -2 3 314.182 1.264 50 0 DDAAHL Cc1cc(C(=O)[N-]n2c(=O)c3ccccc3[n-]c2=S)n[nH]1 ZINC000017030662 406884043 /nfs/dbraw/zinc/88/40/43/406884043.db2.gz QXLYAAMTXRQHNC-UHFFFAOYSA-N -2 3 301.331 1.101 50 0 DDAAHL COc1ccc(Cl)cc1[C@]1(CCC(=O)[O-])NC(=O)[N-]C1=O ZINC000071669909 191003065 /nfs/dbraw/zinc/00/30/65/191003065.db2.gz PSQBJNPEPVHUCP-ZDUSSCGKSA-N -2 3 312.709 1.248 50 0 DDAAHL CC[C@H](CC(=O)[N-]S(=O)(=O)c1ncc[n-]1)c1ccccc1 ZINC000585136233 354811884 /nfs/dbraw/zinc/81/18/84/354811884.db2.gz XJRPJPSBVRVGGG-LLVKDONJSA-N -2 3 307.375 1.799 50 0 DDAAHL COc1cc(-c2ncc(C(=O)[O-])c(=O)[n-]2)cc(OC)c1OC ZINC000022124101 182309086 /nfs/dbraw/zinc/30/90/86/182309086.db2.gz LOIKMOBNBLDUIF-UHFFFAOYSA-N -2 3 306.274 1.161 50 0 DDAAHL CO[C@@H](C)CS(=O)(=O)[N-]c1cccc([O-])c1Br ZINC000585141192 354814579 /nfs/dbraw/zinc/81/45/79/354814579.db2.gz RDMSMSLGXGCLNX-ZETCQYMHSA-N -2 3 324.196 1.931 50 0 DDAAHL Cc1nc2[n-]cnn2c(=O)c1[N-]S(=O)(=O)c1cccs1 ZINC000006269148 181325101 /nfs/dbraw/zinc/32/51/01/181325101.db2.gz SZASUXGPEJXYCK-UHFFFAOYSA-N -2 3 311.348 1.001 50 0 DDAAHL Cc1cc(Br)ccc1-n1c([O-])cc(=O)[n-]c1=S ZINC000000170691 406626610 /nfs/dbraw/zinc/62/66/10/406626610.db2.gz KWJKKVKSQQCBFB-UHFFFAOYSA-N -2 3 313.176 1.895 50 0 DDAAHL Cc1cc(C)[n-]c(=NNS(=O)(=O)c2ccc(C(=O)[O-])cc2)n1 ZINC000009315989 406807898 /nfs/dbraw/zinc/80/78/98/406807898.db2.gz VRGFPCYRCRQTQQ-UHFFFAOYSA-N -2 3 322.346 1.097 50 0 DDAAHL O=C([O-])[C@@H]1Cc2ccccc2CN1C(=O)c1ccc2n[n-]nc2c1 ZINC000192838757 304153026 /nfs/dbraw/zinc/15/30/26/304153026.db2.gz FEGCQQLMDCEROI-HNNXBMFYSA-N -2 3 322.324 1.610 50 0 DDAAHL CC(C)c1c([O-])nc(SCC(=O)NCc2ccco2)[n-]c1=O ZINC000005095309 181203279 /nfs/dbraw/zinc/20/32/79/181203279.db2.gz QXGHPBWKLJTIKN-UHFFFAOYSA-N -2 3 323.374 1.600 50 0 DDAAHL O=C([O-])c1ccc(CCNC(=O)c2ccc3n[n-]nc3c2)cc1 ZINC000072235956 191081120 /nfs/dbraw/zinc/08/11/20/191081120.db2.gz HFLOLVRBMPTIPB-UHFFFAOYSA-N -2 3 310.313 1.629 50 0 DDAAHL C[C@@]1(NC(=O)c2ccc3n[n-]nc3c2)CCCC[C@@H]1C(=O)[O-] ZINC000262707372 203386943 /nfs/dbraw/zinc/38/69/43/203386943.db2.gz BULGUNHYUNELAE-MEBBXXQBSA-N -2 3 302.334 1.721 50 0 DDAAHL O=C(COc1ccccc1Cl)NCCc1nc([O-])cc(=O)[n-]1 ZINC000219195556 407528382 /nfs/dbraw/zinc/52/83/82/407528382.db2.gz MXJTYKMMWZHRLC-UHFFFAOYSA-N -2 3 323.736 1.279 50 0 DDAAHL COc1cc(/C=C2\NC(=O)[N-]C2=O)cc(Br)c1[O-] ZINC000100280192 407307651 /nfs/dbraw/zinc/30/76/51/407307651.db2.gz DZBRREFWOOFABV-CLTKARDFSA-N -2 3 313.107 1.344 50 0 DDAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccc1Cl ZINC000100922662 407308797 /nfs/dbraw/zinc/30/87/97/407308797.db2.gz HJKZSTIQINGLLG-RYUDHWBXSA-N -2 3 318.764 1.667 50 0 DDAAHL O=C(COC(=O)c1ccc([O-])cc1O)[N-]C(=O)c1ccccc1 ZINC000006080927 181310506 /nfs/dbraw/zinc/31/05/06/181310506.db2.gz VTLZZPUYOAZLQW-UHFFFAOYSA-N -2 3 315.281 1.211 50 0 DDAAHL COc1cccc(NC(=O)CSc2nc([O-])cc(=O)[n-]2)c1 ZINC000018161717 182095296 /nfs/dbraw/zinc/09/52/96/182095296.db2.gz CDPCLQMFHKCSOO-UHFFFAOYSA-N -2 3 307.331 1.215 50 0 DDAAHL Cc1c([O-])ccc2c(CC(=O)NCCCC(=O)[O-])cc(=O)oc12 ZINC000002103191 300982682 /nfs/dbraw/zinc/98/26/82/300982682.db2.gz MALHCOJCXXDRNB-UHFFFAOYSA-N -2 3 319.313 1.331 50 0 biogenic DDAAHL CCc1c([O-])nc(SCC(=O)Nc2ccccc2)[n-]c1=O ZINC000012628923 406849091 /nfs/dbraw/zinc/84/90/91/406849091.db2.gz NTOXOVVZQPMEFI-UHFFFAOYSA-N -2 3 305.359 1.769 50 0 DDAAHL Cc1cc(=O)[n-]c(CCNC(=O)Cc2ccc([O-])c(Cl)c2)n1 ZINC000584894564 354795957 /nfs/dbraw/zinc/79/59/57/354795957.db2.gz PBBNITZWKAYHEM-UHFFFAOYSA-N -2 3 321.764 1.751 50 0 DDAAHL O=C([O-])c1ccc(-n2c(=O)[n-]nc2[C@@H](O)c2ccccc2)cc1 ZINC000065387190 184334053 /nfs/dbraw/zinc/33/40/53/184334053.db2.gz BYNUWELFGZZDDB-ZDUSSCGKSA-N -2 3 311.297 1.341 50 0 DDAAHL CC[C@@]1(C(=O)[O-])CCCN(Cc2cnn(CCC(=O)[O-])c2)C1 ZINC000091691370 407183640 /nfs/dbraw/zinc/18/36/40/407183640.db2.gz UWFRAWMGTXOPTB-OAHLLOKOSA-N -2 3 309.366 1.435 50 0 DDAAHL Nc1nc([O-])c(CCC[C@H](C(=O)[O-])c2cccs2)c(=O)[n-]1 ZINC000039438680 183018057 /nfs/dbraw/zinc/01/80/57/183018057.db2.gz QWXDGHFNFKILPT-ZETCQYMHSA-N -3 3 309.347 1.723 50 0 DDAAHL Nc1nc([O-])c(CCC[C@H](C(=O)[O-])c2cccs2)c(=O)[nH]1 ZINC000039438680 183018058 /nfs/dbraw/zinc/01/80/58/183018058.db2.gz QWXDGHFNFKILPT-ZETCQYMHSA-N -2 3 309.347 1.723 50 0 DDAAHL COc1ccc2nc(Nc3nc([O-])c(C)c(=O)[n-]3)nc(C)c2c1 ZINC000004867182 181165881 /nfs/dbraw/zinc/16/58/81/181165881.db2.gz JOBIJDQOMIDODX-UHFFFAOYSA-N -2 3 313.317 1.788 50 0 DDAAHL Nc1nc([O-])c(CCC[C@H](C(=O)[O-])c2ccccc2)c(=O)[n-]1 ZINC000005588771 181260975 /nfs/dbraw/zinc/26/09/75/181260975.db2.gz IFLUKQQNEDSLRH-JTQLQIEISA-N -3 3 303.318 1.661 50 0 DDAAHL Nc1nc([O-])c(CCC[C@H](C(=O)[O-])c2ccccc2)c(=O)[nH]1 ZINC000005588771 181260978 /nfs/dbraw/zinc/26/09/78/181260978.db2.gz IFLUKQQNEDSLRH-JTQLQIEISA-N -2 3 303.318 1.661 50 0 DDAAHL COc1ccc([N-]S(=O)(=O)c2ccc(N)c(C(=O)[O-])c2)cc1 ZINC000003239681 406713881 /nfs/dbraw/zinc/71/38/81/406713881.db2.gz KDCLEXOJWZLARV-UHFFFAOYSA-N -2 3 322.342 1.776 50 0 DDAAHL CCCn1nc(C(=O)Nc2ccc(C(=O)[O-])cc2[O-])ccc1=O ZINC000095351899 407207909 /nfs/dbraw/zinc/20/79/09/407207909.db2.gz CTWLFCIAFVVSTP-UHFFFAOYSA-N -2 3 317.301 1.309 50 0 DDAAHL CCc1nc(=N[C@H](C)[C@H](C)C(=O)Nc2ncccc2[O-])s[n-]1 ZINC000585142485 354815522 /nfs/dbraw/zinc/81/55/22/354815522.db2.gz XDMQFAFLGKMEAU-DTWKUNHWSA-N -2 3 321.406 1.698 50 0 DDAAHL Cc1ccc([O-])c(S(=O)(=O)[N-]c2ccccc2C(N)=O)c1 ZINC000040555291 183101782 /nfs/dbraw/zinc/10/17/82/183101782.db2.gz DGCRNVFTBRTPNJ-UHFFFAOYSA-N -2 3 306.343 1.600 50 0 DDAAHL Cn1c([O-])c(C2=NN[C@@H](c3cccc(O)c3)C2)c(=O)[n-]c1=S ZINC000015834742 352157265 /nfs/dbraw/zinc/15/72/65/352157265.db2.gz MIWKUABLTLAQHD-SECBINFHSA-N -2 3 318.358 1.293 50 0 DDAAHL COCCCNC(=O)Cc1c(C)c2c([O-])cc([O-])cc2oc1=O ZINC000006660336 181366786 /nfs/dbraw/zinc/36/67/86/181366786.db2.gz XLPXRDXHOGTSMV-UHFFFAOYSA-N -2 3 321.329 1.208 50 0 DDAAHL C[C@@]1(NC(=O)c2ccc3n[n-]nc3c2)CCCC[C@H]1C(=O)[O-] ZINC000262707373 203388443 /nfs/dbraw/zinc/38/84/43/203388443.db2.gz BULGUNHYUNELAE-ZUZCIYMTSA-N -2 3 302.334 1.721 50 0 DDAAHL C[C@@H](NC(=O)CSc1nc([O-])cc(=O)[n-]1)c1ccccc1 ZINC000017086444 182074584 /nfs/dbraw/zinc/07/45/84/182074584.db2.gz HQTSIZHNGCSGPJ-SECBINFHSA-N -2 3 305.359 1.445 50 0 DDAAHL Cc1nc(NC(=O)[N-]S(=O)(=O)c2ccccc2)[n-]c(=O)c1C ZINC000013407898 406861027 /nfs/dbraw/zinc/86/10/27/406861027.db2.gz GZXBUJYTKCCNAL-UHFFFAOYSA-N -2 3 322.346 1.309 50 0 DDAAHL O=C([O-])CCN(C(=O)c1ccc2n[n-]nc2c1)C1CCOCC1 ZINC000408513235 418806299 /nfs/dbraw/zinc/80/62/99/418806299.db2.gz CPSUMVFTONWWPK-UHFFFAOYSA-N -2 3 318.333 1.054 50 0 DDAAHL CCc1c([O-])nc(SCC(=O)Nc2cc(C)on2)[n-]c1=O ZINC000020191127 182195566 /nfs/dbraw/zinc/19/55/66/182195566.db2.gz NSCPDFMCJPIVPZ-UHFFFAOYSA-N -2 3 310.335 1.065 50 0 DDAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccc1Cl ZINC000248006377 281702322 /nfs/dbraw/zinc/70/23/22/281702322.db2.gz HJKZSTIQINGLLG-ITGUQSILSA-N -2 3 318.764 1.667 50 0 DDAAHL CC(C)C[C@H]([N-]S(=O)(=O)c1cccc2nonc21)C(=O)[O-] ZINC000006661780 181367297 /nfs/dbraw/zinc/36/72/97/181367297.db2.gz PDNPWMHSGMJTDV-VIFPVBQESA-N -2 3 313.335 1.000 50 0 DDAAHL Nc1nc([O-])c(CCC[C@@H](C(=O)[O-])c2ccccc2)c(=O)[n-]1 ZINC000005588769 181261090 /nfs/dbraw/zinc/26/10/90/181261090.db2.gz IFLUKQQNEDSLRH-SNVBAGLBSA-N -3 3 303.318 1.661 50 0 DDAAHL Nc1nc([O-])c(CCC[C@@H](C(=O)[O-])c2ccccc2)c(=O)[nH]1 ZINC000005588769 181261092 /nfs/dbraw/zinc/26/10/92/181261092.db2.gz IFLUKQQNEDSLRH-SNVBAGLBSA-N -2 3 303.318 1.661 50 0 DDAAHL Cc1cccc(C)c1NC(=O)CSc1nc([O-])cc(=O)[n-]1 ZINC000018113597 182093506 /nfs/dbraw/zinc/09/35/06/182093506.db2.gz JIENKMCSYGAAPZ-UHFFFAOYSA-N -2 3 305.359 1.823 50 0 DDAAHL CC[C@@H](CC(=O)[N-]S(=O)(=O)c1ncc[n-]1)c1ccccc1 ZINC000585136234 354812030 /nfs/dbraw/zinc/81/20/30/354812030.db2.gz XJRPJPSBVRVGGG-NSHDSACASA-N -2 3 307.375 1.799 50 0 DDAAHL Cc1noc(C)c1S(=O)(=O)[N-][C@@H](Cc1ccccc1)C(=O)[O-] ZINC000004502795 181116188 /nfs/dbraw/zinc/11/61/88/181116188.db2.gz NHZAEKUBKUCFDG-LBPRGKRZSA-N -2 3 324.358 1.266 50 0 DDAAHL O=C1[N-]C(=O)c2cc([N-]S(=O)(=O)c3ccc(F)cc3)ccc21 ZINC000005881818 181292743 /nfs/dbraw/zinc/29/27/43/181292743.db2.gz PNDJKAWWSOZNDK-UHFFFAOYSA-N -2 3 320.301 1.510 50 0 DDAAHL Cc1nc(C)c(CCC(=O)[N-]OCc2ccccc2)c(=O)[n-]1 ZINC000057921665 184062269 /nfs/dbraw/zinc/06/22/69/184062269.db2.gz BUTDFCHTSIAHLP-UHFFFAOYSA-N -2 3 301.346 1.567 50 0 DDAAHL O=C([O-])c1ccc([N-]S(=O)(=O)C[C@@H]2CCCCO2)c([O-])c1 ZINC000266790815 407636971 /nfs/dbraw/zinc/63/69/71/407636971.db2.gz PIGYLHBMJFYLPN-JTQLQIEISA-N -3 3 315.347 1.401 50 0 DDAAHL CC[C@H](C(=O)NCCc1nc([O-])c(C)c(=O)[n-]1)c1ccccc1 ZINC000101825123 418494853 /nfs/dbraw/zinc/49/48/53/418494853.db2.gz NUJVESPGPKOVLS-ZDUSSCGKSA-N -2 3 315.373 1.378 50 0 DDAAHL CCC[C@]1(C(=O)[O-])CCCN(C(=O)Cc2cnc(C)[n-]c2=O)C1 ZINC000092039013 193145666 /nfs/dbraw/zinc/14/56/66/193145666.db2.gz SRPSGBQOFUALHW-INIZCTEOSA-N -2 3 321.377 1.114 50 0 DDAAHL COc1ccc([O-])c(C(=O)NCC2(C(=O)[O-])CCOCC2)c1 ZINC000262365567 203274384 /nfs/dbraw/zinc/27/43/84/203274384.db2.gz WVXAKIBKUBKUET-UHFFFAOYSA-N -2 3 309.318 1.012 50 0 DDAAHL CCOC(=O)c1c[n-]nc1NC(=O)Cc1ccccc1C(=O)[O-] ZINC000071283301 285971081 /nfs/dbraw/zinc/97/10/81/285971081.db2.gz QEUUGFSLFBOPAR-UHFFFAOYSA-N -2 3 317.301 1.466 50 0 DDAAHL CCOCCC[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000008030001 406775096 /nfs/dbraw/zinc/77/50/96/406775096.db2.gz WEXQPKXTFHJKEW-UHFFFAOYSA-N -2 3 305.327 1.229 50 0 DDAAHL Cc1noc(C)c1S(=O)(=O)[N-]Cc1ccccc1CC(=O)[O-] ZINC000275296150 212254649 /nfs/dbraw/zinc/25/46/49/212254649.db2.gz PZJCRZBFNCFPCR-UHFFFAOYSA-N -2 3 324.358 1.397 50 0 DDAAHL CCc1c([O-])nc(SCC(=O)N2CCCCCC2)[n-]c1=O ZINC000005129426 181207416 /nfs/dbraw/zinc/20/74/16/181207416.db2.gz DNQQBTFDTWJTMB-UHFFFAOYSA-N -2 3 311.407 1.533 50 0 DDAAHL CC(C)(C)c1ncsc1C(=O)[N-]c1ncn(CC(=O)[O-])n1 ZINC000647782542 423046644 /nfs/dbraw/zinc/04/66/44/423046644.db2.gz RFTJMFIWNXLDAC-UHFFFAOYSA-N -2 3 309.351 1.369 50 0 DDAAHL O=C(Nc1ncccc1[O-])c1c([O-])c2cccc3c2n(c1=O)CC3 ZINC000002317699 406682996 /nfs/dbraw/zinc/68/29/96/406682996.db2.gz ARBAXIVAZKUAEL-UHFFFAOYSA-N -2 3 323.308 1.616 50 0 DDAAHL COc1ccc(Cl)cc1[C@@]1(CCC(=O)[O-])NC(=O)[N-]C1=O ZINC000071669908 191003371 /nfs/dbraw/zinc/00/33/71/191003371.db2.gz PSQBJNPEPVHUCP-CYBMUJFWSA-N -2 3 312.709 1.248 50 0 DDAAHL COc1cc([O-])c(Cl)c2c1C(=O)[C@]1(O2)C([O-])=CC(=O)C[C@H]1C ZINC000100122099 295004214 /nfs/dbraw/zinc/00/42/14/295004214.db2.gz SXCNFUDOBRUGOV-NPMWZIQKSA-N -2 3 324.716 1.936 50 0 DDAAHL COc1cc([O-])c(Cl)c2c1C(=O)[C@]1(O2)C(=O)C=C([O-])C[C@H]1C ZINC000100122099 295004216 /nfs/dbraw/zinc/00/42/16/295004216.db2.gz SXCNFUDOBRUGOV-NPMWZIQKSA-N -2 3 324.716 1.936 50 0 DDAAHL COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C(=O)[O-])C(C)C ZINC000012382016 295146672 /nfs/dbraw/zinc/14/66/72/295146672.db2.gz TZOYTIBZVMZYKI-LLVKDONJSA-N -2 3 321.782 1.736 50 0 DDAAHL Cc1[n-][nH]c(=O)c1CCNC(=O)c1ccc2[n-]c(=S)oc2c1 ZINC000170647644 407464619 /nfs/dbraw/zinc/46/46/19/407464619.db2.gz JDVTVGXPURBWHF-VIFPVBQESA-N -2 3 318.358 1.358 50 0 DDAAHL O=C(c1ccccc1)C1=C([O-])c2ccccc2S(=O)(=O)[N-]1 ZINC000000174740 406629177 /nfs/dbraw/zinc/62/91/77/406629177.db2.gz OYPKGKZBHGUSOM-ZDUSSCGKSA-N -2 3 301.323 1.413 50 0 DDAAHL O=C(CSc1nc([O-])cc(=O)[n-]1)c1c[nH]c2ccccc21 ZINC000008931589 406797209 /nfs/dbraw/zinc/79/72/09/406797209.db2.gz TZNQICICOBQVNI-UHFFFAOYSA-N -2 3 301.327 1.932 50 0 DDAAHL Cc1c([O-])ccc2c(C)c(CC(=O)N(C)CC(=O)[O-])c(=O)oc12 ZINC000003863605 181050106 /nfs/dbraw/zinc/05/01/06/181050106.db2.gz BRVVEZXNAYKKPB-UHFFFAOYSA-N -2 3 319.313 1.201 50 0 biogenic DDAAHL O=C([O-])CCCCC[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000004206351 181085458 /nfs/dbraw/zinc/08/54/58/181085458.db2.gz CSRMPLDUCOMJGM-UHFFFAOYSA-N -2 3 307.318 1.888 50 0 DDAAHL Cc1noc(C)c1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(=O)[O-] ZINC000004502796 181116552 /nfs/dbraw/zinc/11/65/52/181116552.db2.gz NHZAEKUBKUCFDG-GFCCVEGCSA-N -2 3 324.358 1.266 50 0 DDAAHL C[C@@H]([N-]S(=O)(=O)c1cc(F)ccc1OC(F)F)C(=O)[O-] ZINC000263116025 296138376 /nfs/dbraw/zinc/13/83/76/296138376.db2.gz LMWJPIYLEKGTST-RXMQYKEDSA-N -2 3 313.253 1.179 50 0 DDAAHL CCc1c([O-])nc(SCC(=O)NC2CCCCC2)[n-]c1=O ZINC000000064452 406617947 /nfs/dbraw/zinc/61/79/47/406617947.db2.gz ZBEJALOQGFIDIA-UHFFFAOYSA-N -2 3 311.407 1.207 50 0 DDAAHL O=C([O-])[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F ZINC000002550764 406689920 /nfs/dbraw/zinc/68/99/20/406689920.db2.gz KTMGPIGNLAPLER-CYBMUJFWSA-N -2 3 323.345 1.800 50 0 DDAAHL CC(C)(C)[C@@H](NC(=O)c1nnc2ccccc2c1[O-])C(=O)[O-] ZINC000095970084 407218534 /nfs/dbraw/zinc/21/85/34/407218534.db2.gz OMXODDOGBYQTFL-LBPRGKRZSA-N -2 3 303.318 1.152 50 0 DDAAHL O=C([O-])COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000041538852 183200305 /nfs/dbraw/zinc/20/03/05/183200305.db2.gz CMGHAFCKCFKLQU-UHFFFAOYSA-N -2 3 307.327 1.951 50 0 DDAAHL O=C1[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2C1=O ZINC000334163618 257262921 /nfs/dbraw/zinc/26/29/21/257262921.db2.gz YYNCAYBZOGCALK-UHFFFAOYSA-N -2 3 302.311 1.622 50 0 DDAAHL COc1ccc(S(=O)(=O)[N-][C@@H](CC(C)C)C(=O)[O-])c(F)c1 ZINC000262324519 407799704 /nfs/dbraw/zinc/79/97/04/407799704.db2.gz DCGDPGATDGGUSW-NSHDSACASA-N -2 3 319.354 1.612 50 0 DDAAHL Cn1c([O-])c(C2=NN[C@H](c3cccc(O)c3)C2)c(=O)[n-]c1=S ZINC000015834745 352156901 /nfs/dbraw/zinc/15/69/01/352156901.db2.gz MIWKUABLTLAQHD-VIFPVBQESA-N -2 3 318.358 1.293 50 0 DDAAHL O=C([O-])c1nccnc1C(=O)[N-]c1n[nH]c(-c2ccccc2)n1 ZINC000072401334 191151145 /nfs/dbraw/zinc/15/11/45/191151145.db2.gz AACUPVWMLTUOCC-UHFFFAOYSA-N -2 3 310.273 1.212 50 0 DDAAHL Cc1cccnc1C[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000170647499 407462911 /nfs/dbraw/zinc/46/29/11/407462911.db2.gz AXNDMUFRUAXVFJ-UHFFFAOYSA-N -2 3 324.333 1.706 50 0 DDAAHL Cc1ccc(C(=O)Nc2cnn(C(C)(C)C(=O)[O-])c2)c([O-])c1 ZINC000192994281 408681317 /nfs/dbraw/zinc/68/13/17/408681317.db2.gz GMVUTKLMLLJKBK-UHFFFAOYSA-N -2 3 303.318 1.969 50 0 DDAAHL Cc1c2nc(SCc3nc(C)cc(=O)[n-]3)[n-]c(=O)c2nn1C ZINC000057355751 184035819 /nfs/dbraw/zinc/03/58/19/184035819.db2.gz BHFIAPWYVQGITJ-UHFFFAOYSA-N -2 3 318.362 1.061 50 0 DDAAHL O=C(Nc1ncccc1[O-])c1c([O-])c2cccc3c2n(c1=O)CC3 ZINC000001245737 406666963 /nfs/dbraw/zinc/66/69/63/406666963.db2.gz VVLRBYHBQDFTNW-UHFFFAOYSA-N -2 3 323.308 1.616 50 0 DDAAHL O=C(Nc1ncccc1[O-])c1c([O-])n2c3c(cccc3c1=O)CC2 ZINC000001245737 406666965 /nfs/dbraw/zinc/66/69/65/406666965.db2.gz VVLRBYHBQDFTNW-UHFFFAOYSA-N -2 3 323.308 1.616 50 0 DDAAHL CC[C@@H](C)NC(=O)Cc1c(C)c2c([O-])cc([O-])cc2oc1=O ZINC000008479433 406788051 /nfs/dbraw/zinc/78/80/51/406788051.db2.gz HTWNYUQJPLDNLX-MRVPVSSYSA-N -2 3 305.330 1.970 50 0 DDAAHL Cc1ncc2c(c1O)[C@@H](c1c(=O)[n-]c(=S)n(C)c1[O-])OC2 ZINC000009190210 406804671 /nfs/dbraw/zinc/80/46/71/406804671.db2.gz HUBZMKDAYLEDJC-JTQLQIEISA-N -2 3 307.331 1.177 50 0 DDAAHL Cc1ncc2c(c1[O-])[C@@H](c1c(=O)[n-]c(=S)n(C)c1[O-])OC2 ZINC000009190210 406804673 /nfs/dbraw/zinc/80/46/73/406804673.db2.gz HUBZMKDAYLEDJC-JTQLQIEISA-N -3 3 307.331 1.177 50 0 DDAAHL NC(=O)c1cc(S(=O)(=O)[N-]c2cccc(F)c2)ccc1[O-] ZINC000000386181 406645129 /nfs/dbraw/zinc/64/51/29/406645129.db2.gz UDQSREMKVWTFLH-UHFFFAOYSA-N -2 3 310.306 1.431 50 0 DDAAHL CC[C@]1(C(=O)[O-])CCCN(Cc2cnn(CCC(=O)[O-])c2)C1 ZINC000091691368 407182809 /nfs/dbraw/zinc/18/28/09/407182809.db2.gz UWFRAWMGTXOPTB-HNNXBMFYSA-N -2 3 309.366 1.435 50 0 DDAAHL O=C([O-])c1cc(S(=O)(=O)[N-]CC2CC2)c(Br)o1 ZINC000055312967 407200242 /nfs/dbraw/zinc/20/02/42/407200242.db2.gz GHDOGGDLDKJZDR-UHFFFAOYSA-N -2 3 324.152 1.429 50 0 DDAAHL COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C(=O)[O-])C(C)C ZINC000012382015 295146875 /nfs/dbraw/zinc/14/68/75/295146875.db2.gz TZOYTIBZVMZYKI-NSHDSACASA-N -2 3 321.782 1.736 50 0 DDAAHL CN1CCN(Cc2c(Cl)ccc([O-])c2Cl)C[C@H]1C(=O)[O-] ZINC000106693245 696627470 /nfs/dbraw/zinc/62/74/70/696627470.db2.gz DTBWRGLVOAVVKQ-JTQLQIEISA-N -2 3 319.188 1.900 50 0 DDAAHL O=C([O-])[C@H]1Cc2ccccc2CN1C(=O)c1ccc2n[n-]nc2c1 ZINC000192838748 304207117 /nfs/dbraw/zinc/20/71/17/304207117.db2.gz FEGCQQLMDCEROI-OAHLLOKOSA-N -2 3 322.324 1.610 50 0 DDAAHL CCOc1ccc(NC(=O)CSc2nc([O-])cc(=O)[n-]2)cc1 ZINC000008732780 406795577 /nfs/dbraw/zinc/79/55/77/406795577.db2.gz TUMWHSYFNOPQHU-UHFFFAOYSA-N -2 3 321.358 1.605 50 0 DDAAHL O=C([O-])[C@@H](Cc1ccco1)[P@](=O)([O-])CN1CCCCC1 ZINC000004858049 181164496 /nfs/dbraw/zinc/16/44/96/181164496.db2.gz JSZZIJUIFCDBLV-GFCCVEGCSA-N -2 3 301.279 1.989 50 0 DDAAHL Cc1ccc(S(=O)(=O)[N-]c2nc3ncnc-3c(O)[n-]2)cc1C ZINC000028249507 415178736 /nfs/dbraw/zinc/17/87/36/415178736.db2.gz HDDYFUMJJPIKPQ-UHFFFAOYSA-N -2 3 319.346 1.476 50 0 DDAAHL O=C([O-])[C@H]1CN(C(=O)c2ccc3n[n-]nc3c2)c2ccccc21 ZINC000177483737 408633512 /nfs/dbraw/zinc/63/35/12/408633512.db2.gz CGTJFKDXQUMMHX-NSHDSACASA-N -2 3 308.297 1.787 50 0 DDAAHL CO[C@@](C)(C(=O)[O-])C(=O)Nc1cc(Br)ccc1[O-] ZINC000663114819 484680103 /nfs/dbraw/zinc/68/01/03/484680103.db2.gz IXFQOUWRAFZJPU-LLVKDONJSA-N -2 3 318.123 1.583 50 0 DDAAHL CCOC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2C)n[n-]1 ZINC000021096289 182265280 /nfs/dbraw/zinc/26/52/80/182265280.db2.gz QTMJEOBGTSRALS-UHFFFAOYSA-N -2 3 309.347 1.696 50 0 DDAAHL COc1ccc(NC(=O)CSc2nc([O-])cc(=O)[n-]2)cc1 ZINC000018154044 182095015 /nfs/dbraw/zinc/09/50/15/182095015.db2.gz BFQIPFQNWDJIGY-UHFFFAOYSA-N -2 3 307.331 1.215 50 0 DDAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2cc(F)ccc2F)c[nH]1 ZINC000021055340 182264314 /nfs/dbraw/zinc/26/43/14/182264314.db2.gz FBZBDDHWMNIVFN-UHFFFAOYSA-N -2 3 302.258 1.792 50 0 DDAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(F)c2F)c[nH]1 ZINC000040230307 183047869 /nfs/dbraw/zinc/04/78/69/183047869.db2.gz SHPOFMCOZTYSOB-UHFFFAOYSA-N -2 3 302.258 1.792 50 0 DDAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)[N-]2 ZINC000334163109 257262691 /nfs/dbraw/zinc/26/26/91/257262691.db2.gz LTJCMEUSDBEXKT-UHFFFAOYSA-N -2 3 316.338 1.931 50 0 DDAAHL O=c1ccnc(SCCCCSc2nccc(=O)[n-]2)[n-]1 ZINC000001918369 406681488 /nfs/dbraw/zinc/68/14/88/406681488.db2.gz KTTRPXIJCNXNHZ-UHFFFAOYSA-N -2 3 310.404 1.518 50 0 DDAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(N)=O)c1 ZINC000004001780 181061470 /nfs/dbraw/zinc/06/14/70/181061470.db2.gz MSVIIEIGCLPMIB-UHFFFAOYSA-N -2 3 322.342 1.301 50 0 DDAAHL O=C([O-])c1csc(CCNC(=O)Cc2ccc([O-])c(F)c2)n1 ZINC000217088938 484143849 /nfs/dbraw/zinc/14/38/49/484143849.db2.gz OEYKNYVGVQFDGB-UHFFFAOYSA-N -2 3 324.333 1.587 50 0 DDAAHL CCOc1ccc(C(=O)NCCc2nc([O-])cc(=O)[n-]2)cc1 ZINC000219609747 407531659 /nfs/dbraw/zinc/53/16/59/407531659.db2.gz KBBNJQIMEJMGCG-UHFFFAOYSA-N -2 3 303.318 1.259 50 0 DDAAHL COc1cc([O-])c(Cl)c2c1C(=O)[C@]1(O2)C([O-])=CC(=O)C[C@@H]1C ZINC000100122102 295004277 /nfs/dbraw/zinc/00/42/77/295004277.db2.gz SXCNFUDOBRUGOV-WDDATRMLSA-N -2 3 324.716 1.936 50 0 DDAAHL COc1cc([O-])c(Cl)c2c1C(=O)[C@]1(O2)C(=O)C=C([O-])C[C@@H]1C ZINC000100122102 295004279 /nfs/dbraw/zinc/00/42/79/295004279.db2.gz SXCNFUDOBRUGOV-WDDATRMLSA-N -2 3 324.716 1.936 50 0 DDAAHL Nc1nc([O-])c(CCC[C@@H](C(=O)[O-])c2cccs2)c(=O)[n-]1 ZINC000039438679 183018233 /nfs/dbraw/zinc/01/82/33/183018233.db2.gz QWXDGHFNFKILPT-SSDOTTSWSA-N -3 3 309.347 1.723 50 0 DDAAHL Nc1nc([O-])c(CCC[C@@H](C(=O)[O-])c2cccs2)c(=O)[nH]1 ZINC000039438679 183018234 /nfs/dbraw/zinc/01/82/34/183018234.db2.gz QWXDGHFNFKILPT-SSDOTTSWSA-N -2 3 309.347 1.723 50 0 DDAAHL CCc1nc(=N[C@H](C)[C@@H](C)C(=O)Nc2ncccc2[O-])s[n-]1 ZINC000585142487 354815408 /nfs/dbraw/zinc/81/54/08/354815408.db2.gz XDMQFAFLGKMEAU-RKDXNWHRSA-N -2 3 321.406 1.698 50 0 DDAAHL O=C([O-])c1ccc([N-]S(=O)(=O)C[C@H]2CCCCO2)c([O-])c1 ZINC000266790818 407636781 /nfs/dbraw/zinc/63/67/81/407636781.db2.gz PIGYLHBMJFYLPN-SNVBAGLBSA-N -3 3 315.347 1.401 50 0 DDAAHL COc1ccc(C(C)=O)cc1Cc1c([O-])[nH]c(=S)[n-]c1=O ZINC000006493015 181345524 /nfs/dbraw/zinc/34/55/24/181345524.db2.gz QOLWAAREQGKDIW-UHFFFAOYSA-N -2 3 306.343 1.979 50 0 DDAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)c(F)c2F)c[nH]1 ZINC000021500042 182274727 /nfs/dbraw/zinc/27/47/27/182274727.db2.gz ASGHSKLFILBRIJ-UHFFFAOYSA-N -2 3 320.248 1.931 50 0 DDAAHL O=C([O-])c1ccc(-n2c(=O)[n-]nc2[C@H](O)c2ccccc2)cc1 ZINC000065387192 184333992 /nfs/dbraw/zinc/33/39/92/184333992.db2.gz BYNUWELFGZZDDB-CYBMUJFWSA-N -2 3 311.297 1.341 50 0 DDAAHL CC(C)(C)c1nc(C(=O)[N-]c2ncn(CC(=O)[O-])n2)cs1 ZINC000647782644 423047474 /nfs/dbraw/zinc/04/74/74/423047474.db2.gz WCEAARDGRPLGKM-UHFFFAOYSA-N -2 3 309.351 1.369 50 0 DDAAHL Cc1ccc([N-]S(=O)(=O)c2ccc([O-])c(C(N)=O)c2)cc1C ZINC000005000168 181188132 /nfs/dbraw/zinc/18/81/32/181188132.db2.gz IQRBNCKYHRLBST-UHFFFAOYSA-N -2 3 320.370 1.909 50 0 DDAAHL Cc1[n-][nH]c(=O)c1CCNC(=O)c1ccc2[n-]c(=S)oc2c1 ZINC000170647641 407462782 /nfs/dbraw/zinc/46/27/82/407462782.db2.gz JDVTVGXPURBWHF-SECBINFHSA-N -2 3 318.358 1.358 50 0 DDAAHL O=C([O-])[C@@H]1CN(C(=O)c2ccc([O-])cc2)C[C@H]1c1cccnc1 ZINC000091461757 193059381 /nfs/dbraw/zinc/05/93/81/193059381.db2.gz BBQWNQRXMQYZHF-LSDHHAIUSA-N -2 3 312.325 1.728 50 0 DDAAHL CN1CCN(Cc2c(Cl)ccc([O-])c2Cl)C[C@@H]1C(=O)[O-] ZINC000067695491 696363202 /nfs/dbraw/zinc/36/32/02/696363202.db2.gz DTBWRGLVOAVVKQ-SNVBAGLBSA-N -2 3 319.188 1.900 50 0 DDAAHL