smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)[n-]c(CNc2ncnc(C)c2F)n1 ZINC001548453727 987040927 /nfs/dbraw/zinc/04/09/27/987040927.db2.gz ZADRHXLDDGQSDJ-UHFFFAOYSA-N -1 3 249.249 1.340 40 0 BDABHM NN=c1ncc(-c2nc3ccccc3o2)c[n-]1 ZINC000000825919 342693396 /nfs/dbraw/zinc/69/33/96/342693396.db2.gz QTYUEAYKYBXRKE-UHFFFAOYSA-N -1 3 227.227 1.570 40 0 BDABHM CC(=O)N1C(=O)[N-]C(=O)[C@@]1(C)c1cccs1 ZINC000005189353 342759850 /nfs/dbraw/zinc/75/98/50/342759850.db2.gz VPHKWGXQYUXANR-SNVBAGLBSA-N -1 3 238.268 1.062 40 0 BDABHM Nc1cc(=O)[n-]c(Nc2cccc(Cl)c2)n1 ZINC000020153948 342972193 /nfs/dbraw/zinc/97/21/93/342972193.db2.gz SEVVUQUDJQRXRS-UHFFFAOYSA-N -1 3 236.662 1.749 40 0 BDABHM CCc1cc([C@@H]2CCCN2CCC(=O)[O-])on1 ZINC000012398720 343094542 /nfs/dbraw/zinc/09/45/42/343094542.db2.gz IBSUMVYWTXKCGE-JTQLQIEISA-N -1 3 238.287 1.849 40 0 BDABHM CCSc1n[n-]c(-c2ccccn2)n1 ZINC000039225503 343122984 /nfs/dbraw/zinc/12/29/84/343122984.db2.gz QKOCVTJCUTWUGT-UHFFFAOYSA-N -1 3 206.274 1.979 40 0 BDABHM CCOc1ncccc1-c1cnc[n-]c1=O ZINC000096312751 343669000 /nfs/dbraw/zinc/66/90/00/343669000.db2.gz MTZNGKPPURNAAH-UHFFFAOYSA-N -1 3 217.228 1.231 40 0 BDABHM CCOC(=O)c1ccc(-c2cnc[n-]c2=O)cc1 ZINC000096312686 343669916 /nfs/dbraw/zinc/66/99/16/343669916.db2.gz RVKCDXGUTSEUSC-UHFFFAOYSA-N -1 3 244.250 1.614 40 0 BDABHM N[C@@H](C(=O)[O-])c1csc2ccccc21 ZINC000003677201 343930687 /nfs/dbraw/zinc/93/06/87/343930687.db2.gz HRMLMRIORGNUSV-SECBINFHSA-N -1 3 207.254 1.986 40 0 BDABHM C[C@H](COc1ccc(Cl)cc1CN)C(=O)[O-] ZINC000044137506 344403040 /nfs/dbraw/zinc/40/30/40/344403040.db2.gz ILLFAXPXIGRGKM-SSDOTTSWSA-N -1 3 243.690 1.898 40 0 BDABHM COc1cc(OC)cc(-c2cnc[n-]c2=O)c1 ZINC000096301883 187361893 /nfs/dbraw/zinc/36/18/93/187361893.db2.gz UXSKCVXMWDHCKM-UHFFFAOYSA-N -1 3 232.239 1.454 40 0 BDABHM Cc1ccc(N(C)c2cc(=O)[n-]c(=O)[nH]2)cc1C ZINC000034068909 346187118 /nfs/dbraw/zinc/18/71/18/346187118.db2.gz VAKDBTJRZLQEIW-UHFFFAOYSA-N -1 3 245.282 1.448 40 0 BDABHM CSc1ccc([C@H]2NC(=O)[N-]C2=O)cc1 ZINC000004945759 346608677 /nfs/dbraw/zinc/60/86/77/346608677.db2.gz RHYROIXFHZRBBK-MRVPVSSYSA-N -1 3 222.269 1.289 40 0 BDABHM CC(=O)NC(=S)Nc1cc(Cl)ccc1[O-] ZINC000008555172 346677728 /nfs/dbraw/zinc/67/77/28/346677728.db2.gz OCRLVEGZGCRCFL-UHFFFAOYSA-N -1 3 244.703 1.879 40 0 BDABHM Cc1cccc2c(N)c(C(=O)[O-])cnc12 ZINC000047913045 179210922 /nfs/dbraw/zinc/21/09/22/179210922.db2.gz YMAZADGQTGKGCZ-UHFFFAOYSA-N -1 3 202.213 1.824 40 0 BDABHM N[C@@H](C(=O)[O-])c1cc(Br)ccc1F ZINC000003676898 347615658 /nfs/dbraw/zinc/61/56/58/347615658.db2.gz LVTNZYPYXDVQNG-SSDOTTSWSA-N -1 3 248.051 1.673 40 0 BDABHM Cc1ccccc1Nc1cc(=O)[n-]c(N)n1 ZINC000008616950 179307831 /nfs/dbraw/zinc/30/78/31/179307831.db2.gz OYSQFCAOBOBGOC-UHFFFAOYSA-N -1 3 216.244 1.404 40 0 BDABHM O=Cc1cc(CN2CCOCC2)ccc1[O-] ZINC000222046385 350006527 /nfs/dbraw/zinc/00/65/27/350006527.db2.gz TVVLPRWBKMPDQL-UHFFFAOYSA-N -1 3 221.256 1.037 40 0 BDABHM CC(C)(C)c1cc2nc3c(c(=O)n2[n-]1)CNCC3 ZINC000100226868 191062399 /nfs/dbraw/zinc/06/23/99/191062399.db2.gz NOAYNDDCWFKGKK-UHFFFAOYSA-N -1 3 246.314 1.378 40 0 BDABHM CC(C)(C)[C@@H]1Cc2c(nc(N)[n-]c2=O)N1 ZINC000256051610 351033617 /nfs/dbraw/zinc/03/36/17/351033617.db2.gz JWBYMDLQLPBNFF-LURJTMIESA-N -1 3 208.265 1.147 40 0 BDABHM Cn1cc([C@H](NCc2ccccc2)C(=O)[O-])cn1 ZINC000037952440 180671607 /nfs/dbraw/zinc/67/16/07/180671607.db2.gz FDLRNYYWASGOSQ-LBPRGKRZSA-N -1 3 245.282 1.336 40 0 BDABHM CCCCCCc1c(N)nc(N)[n-]c1=O ZINC000017040365 188000475 /nfs/dbraw/zinc/00/04/75/188000475.db2.gz UZSWVTQCFXCQDS-UHFFFAOYSA-N -1 3 210.281 1.057 40 0 BDABHM [O-]c1ccc(-c2nnnn2CC(F)(F)F)nc1 ZINC000685938649 538886507 /nfs/dbraw/zinc/88/65/07/538886507.db2.gz YBAPSAZHQCDNLR-UHFFFAOYSA-N -1 3 245.164 1.003 40 0 BDABHM Cc1c(C(=O)[O-])ccn1-c1ccncc1 ZINC000257197701 370682016 /nfs/dbraw/zinc/68/20/16/370682016.db2.gz GQLHWARJQHADAM-UHFFFAOYSA-N -1 3 202.213 1.879 40 0 BDABHM S=c1nnc2c([n-]1)N[C@H]1C=CC=C[C@H]21 ZINC000256055029 370638985 /nfs/dbraw/zinc/63/89/85/370638985.db2.gz YVLAVLBMQRCIKG-WDSKDSINSA-N -1 3 204.258 1.164 40 0 BDABHM CCC[C@@H](C)[N-]S(=O)(=O)c1c(C)noc1C ZINC000016093441 169370480 /nfs/dbraw/zinc/37/04/80/169370480.db2.gz GSDFTUONJRHVNK-SSDOTTSWSA-N -1 3 246.332 1.758 40 0 BDABHM Cc1n[n-]c2ccc(Br)cc2c1=O ZINC000005086239 384097806 /nfs/dbraw/zinc/09/78/06/384097806.db2.gz RRFHOIXIHMOYPA-UHFFFAOYSA-N -1 3 239.072 1.994 40 0 BDABHM CCC[C@@]1(CC)C(=O)[N-]C(=O)NC1=S ZINC000005561314 384120798 /nfs/dbraw/zinc/12/07/98/384120798.db2.gz UTTHKCDAAAUZKY-VIFPVBQESA-N -1 3 214.290 1.350 40 0 BDABHM C[C@]1(/C=C/c2ccccc2)NC(=O)[N-]C1=O ZINC000001763089 384446591 /nfs/dbraw/zinc/44/65/91/384446591.db2.gz AGKQFBXNWZXORY-ABZNLYFFSA-N -1 3 216.240 1.298 40 0 BDABHM CC/C(=C1\[N-]C(=O)C(=O)O1)c1ccccc1 ZINC000001751871 384447185 /nfs/dbraw/zinc/44/71/85/384447185.db2.gz ICHQVVFMSAHHLR-LUAWRHEFSA-N -1 3 217.224 1.438 40 0 BDABHM CC(=O)[N-]C(=O)c1ccc(-c2ccccc2N)o1 ZINC000085346773 384518198 /nfs/dbraw/zinc/51/81/98/384518198.db2.gz DPVILJJDTLLALY-UHFFFAOYSA-N -1 3 244.250 1.805 40 0 BDABHM O=Cc1c([O-])c2ccccc2c(O)c1C=O ZINC000002519722 384572337 /nfs/dbraw/zinc/57/23/37/384572337.db2.gz LOUSIFBWSKPXFF-UHFFFAOYSA-N -1 3 216.192 1.876 40 0 BDABHM O=C([O-])Cc1ccc(OCCN2CCCC2)cc1 ZINC000020253545 384605785 /nfs/dbraw/zinc/60/57/85/384605785.db2.gz GFZJSJQJLHEUFM-UHFFFAOYSA-N -1 3 249.310 1.788 40 0 BDABHM O=Cc1ccccc1-c1cnc[n-]c1=O ZINC000096312681 384883495 /nfs/dbraw/zinc/88/34/95/384883495.db2.gz KEBKVCIEDIDOIP-UHFFFAOYSA-N -1 3 200.197 1.249 40 0 BDABHM CCOc1ccc(C)cc1CNCC(=O)[O-] ZINC000095094928 384960969 /nfs/dbraw/zinc/96/09/69/384960969.db2.gz APDGBICBOKPSNH-UHFFFAOYSA-N -1 3 223.272 1.568 40 0 BDABHM COc1c(C)cccc1CN[C@H](C)C(=O)[O-] ZINC000095094824 384959776 /nfs/dbraw/zinc/95/97/76/384959776.db2.gz PFLSHDFCPSTSMM-SECBINFHSA-N -1 3 223.272 1.566 40 0 BDABHM C[C@@]1(c2cccc3cnccc32)NC(=O)[N-]C1=O ZINC000072220813 385097285 /nfs/dbraw/zinc/09/72/85/385097285.db2.gz HQPWOSMYMWUASS-ZDUSSCGKSA-N -1 3 241.250 1.289 40 0 BDABHM COC(=O)[C@]12CC1=C([O-])c1ccccc1O2 ZINC000085392918 385159198 /nfs/dbraw/zinc/15/91/98/385159198.db2.gz STIRRQJFADLRRK-UFBFGSQYSA-N -1 3 218.208 1.193 40 0 BDABHM COc1cc(F)c([C@@H](N)CC(=O)[O-])c(F)c1 ZINC000090527375 388653561 /nfs/dbraw/zinc/65/35/61/388653561.db2.gz PINFNWZPODQSLG-QMMMGPOBSA-N -1 3 231.198 1.448 40 0 BDABHM C[C@@H]1CCC[C@H](C)N1c1nc(N)cc(=O)[n-]1 ZINC000019820080 132327688 /nfs/dbraw/zinc/32/76/88/132327688.db2.gz VRKKQKHQKGHDDT-OCAPTIKFSA-N -1 3 222.292 1.119 40 0 BDABHM CCC(=O)N1CCCC[C@H]1c1cc(=O)[n-]c(C)n1 ZINC000072383285 168216304 /nfs/dbraw/zinc/21/63/04/168216304.db2.gz YJUFITAOPKDIDU-NSHDSACASA-N -1 3 249.314 1.542 40 0 BDABHM CCOC([O-])=NC(=O)NCc1ccccc1 ZINC000003844442 170240607 /nfs/dbraw/zinc/24/06/07/170240607.db2.gz ZZLABCJZAWKQGQ-UHFFFAOYSA-N -1 3 222.244 1.642 40 0 BDABHM CCOC(=O)N=C([O-])NCc1ccccc1 ZINC000003844442 170240608 /nfs/dbraw/zinc/24/06/08/170240608.db2.gz ZZLABCJZAWKQGQ-UHFFFAOYSA-N -1 3 222.244 1.642 40 0 BDABHM CCOC(=O)[N-]C(=O)NCc1ccccc1 ZINC000003844442 170240610 /nfs/dbraw/zinc/24/06/10/170240610.db2.gz ZZLABCJZAWKQGQ-UHFFFAOYSA-N -1 3 222.244 1.642 40 0 BDABHM CCn1c2nc[n-]c(=O)c2sc1=S ZINC000015239858 172133121 /nfs/dbraw/zinc/13/31/21/172133121.db2.gz LTYKZOAXAICOEW-UHFFFAOYSA-N -1 3 213.287 1.535 40 0 BDABHM COc1ccc(F)c([C@@H](N)CC(=O)[O-])c1F ZINC000090530364 175126333 /nfs/dbraw/zinc/12/63/33/175126333.db2.gz BSHKMYMOVQVMKR-LURJTMIESA-N -1 3 231.198 1.448 40 0 BDABHM COc1ccc([C@@](C)(N)C(=O)[O-])cc1Cl ZINC000057518361 175186532 /nfs/dbraw/zinc/18/65/32/175186532.db2.gz NVGRCJWYTYFPSA-SNVBAGLBSA-N -1 3 229.663 1.607 40 0 BDABHM Cc1cc([C@H]2CCCN2CCC(=O)[O-])n(C)n1 ZINC000012398748 178265716 /nfs/dbraw/zinc/26/57/16/178265716.db2.gz PDQDVGNNTRCPDT-SNVBAGLBSA-N -1 3 237.303 1.340 40 0 BDABHM CC[C@]1(C2=CCCCC2)C(=O)[N-]C(=O)N=C1N ZINC000002045109 342715286 /nfs/dbraw/zinc/71/52/86/342715286.db2.gz GQOBBLOIUJQHMN-GFCCVEGCSA-N -1 3 235.287 1.490 40 0 BDABHM COc1ccc2nc(=O)[n-]c(C)c2c1OC ZINC000005424965 342763871 /nfs/dbraw/zinc/76/38/71/342763871.db2.gz WVNXGAOAWSQPAL-UHFFFAOYSA-N -1 3 220.228 1.249 40 0 in-man BDABHM CN1C[C@H](C(=O)[O-])[C@H](c2ccc3c(c2)OCO3)C1 ZINC000217666761 398322651 /nfs/dbraw/zinc/32/26/51/398322651.db2.gz ZHKJYJFYYDKPRX-UWVGGRQHSA-N -1 3 249.266 1.145 40 0 BDABHM Cc1nc(N)[n-]c(=O)c1CCc1ccccc1 ZINC000017039414 342919814 /nfs/dbraw/zinc/91/98/14/342919814.db2.gz KWHPVXZOCCTNCI-UHFFFAOYSA-N -1 3 229.283 1.446 40 0 BDABHM CC(C)[C@H]1CC[C@H](C)[C@@H](N2CC(=O)[N-]C2=O)C1 ZINC000005004571 187247933 /nfs/dbraw/zinc/24/79/33/187247933.db2.gz MLQFECSRCXMRDW-DCAQKATOSA-N -1 3 238.331 1.999 40 0 BDABHM CC(C)[C@@H]1N[C@@H](C(=O)[O-])C(C)(C)S1 ZINC000001710262 187245035 /nfs/dbraw/zinc/24/50/35/187245035.db2.gz JLLDUMMFTKVTLS-NKWVEPMBSA-N -1 3 203.307 1.537 40 0 BDABHM N[C@@H](C(=O)[O-])c1ccc(Oc2cccnc2)cc1 ZINC000035633016 343300909 /nfs/dbraw/zinc/30/09/09/343300909.db2.gz RLUHYCPFPHDMHY-GFCCVEGCSA-N -1 3 244.250 1.958 40 0 BDABHM COc1ccc(-c2cnc[n-]c2=O)cc1C ZINC000096301862 343657701 /nfs/dbraw/zinc/65/77/01/343657701.db2.gz MLICIWCIZPDYLG-UHFFFAOYSA-N -1 3 216.240 1.754 40 0 BDABHM CCNC(=O)c1ccc(-c2cnc[n-]c2=O)cc1 ZINC000096312737 343669792 /nfs/dbraw/zinc/66/97/92/343669792.db2.gz FSILQTMQEFMUGO-UHFFFAOYSA-N -1 3 243.266 1.187 40 0 BDABHM CCOc1ccc(-c2cnc[n-]c2=O)cn1 ZINC000096312710 343669825 /nfs/dbraw/zinc/66/98/25/343669825.db2.gz YFMUPEVYEKYUTJ-UHFFFAOYSA-N -1 3 217.228 1.231 40 0 BDABHM Cn1ncc2c1[n-]cc(Br)c2=O ZINC000156989363 346375135 /nfs/dbraw/zinc/37/51/35/346375135.db2.gz UDSNYXFSTLIMBM-UHFFFAOYSA-N -1 3 228.049 1.024 40 0 BDABHM [O-]c1cc2c(cc1Br)OCO2 ZINC000001595724 183262003 /nfs/dbraw/zinc/26/20/03/183262003.db2.gz TUYBCLHMZFLWRY-UHFFFAOYSA-N -1 3 217.018 1.883 40 0 BDABHM CCCNCC(=O)Nc1ccccc1C(=O)[O-] ZINC000001671763 169255633 /nfs/dbraw/zinc/25/56/33/169255633.db2.gz OLYGIFCURNEHRK-UHFFFAOYSA-N -1 3 236.271 1.323 40 0 BDABHM CCCS(=O)(=O)[N-]c1ccccc1OC ZINC000045929322 169333754 /nfs/dbraw/zinc/33/37/54/169333754.db2.gz NGAVLVNOACSZME-UHFFFAOYSA-N -1 3 229.301 1.847 40 0 BDABHM CO/C=C(\F)C(=O)Nc1ccccc1[O-] ZINC000096171720 384440138 /nfs/dbraw/zinc/44/01/38/384440138.db2.gz BYCVASRPOWUXOI-SREVYHEPSA-N -1 3 211.192 1.788 40 0 BDABHM O=C1O[C@@H]2C=CC=CC2=CC1=C([O-])C(F)(F)F ZINC000100502992 384645865 /nfs/dbraw/zinc/64/58/65/384645865.db2.gz HOESXULNIOQUOK-HTQZYQBOSA-N -1 3 244.168 1.712 40 0 BDABHM Clc1ncnc2[n-]c([C@@H]3CCCO3)nc21 ZINC000096311632 384879199 /nfs/dbraw/zinc/87/91/99/384879199.db2.gz IUBFAUQCRULFLU-YFKPBYRVSA-N -1 3 224.651 1.858 40 0 BDABHM COc1c(C)cccc1CNCC(=O)[O-] ZINC000095094821 384960293 /nfs/dbraw/zinc/96/02/93/384960293.db2.gz KCUSWGNRYGGVKK-UHFFFAOYSA-N -1 3 209.245 1.178 40 0 BDABHM CCCCNC(=O)c1ccc(O)cc1[O-] ZINC000005419825 385030613 /nfs/dbraw/zinc/03/06/13/385030613.db2.gz MERMHIGPGSLMMG-UHFFFAOYSA-N -1 3 209.245 1.628 40 0 BDABHM O=c1[n-]cnc2c1[C@@H](c1ccc(Cl)cc1)CN2 ZINC000096517543 385255142 /nfs/dbraw/zinc/25/51/42/385255142.db2.gz RLZWNUJLHKWKCW-SECBINFHSA-N -1 3 247.685 1.981 40 0 BDABHM CN[C@@H](C(=O)[O-])c1cccc(OC)c1OC ZINC000037181101 385598335 /nfs/dbraw/zinc/59/83/35/385598335.db2.gz CLNNKAZZBFWKOR-SECBINFHSA-N -1 3 225.244 1.049 40 0 BDABHM CN1C[C@H](C(=O)[O-])[C@@H](c2ccccc2F)C1 ZINC000225608018 386654706 /nfs/dbraw/zinc/65/47/06/386654706.db2.gz FXTYOZCCTHLMNV-ZJUUUORDSA-N -1 3 223.247 1.556 40 0 BDABHM Nc1cc(Cl)c([O-])c(-n2cnnc2)c1 ZINC000216752504 386800617 /nfs/dbraw/zinc/80/06/17/386800617.db2.gz AMJDXAVONFWHLU-UHFFFAOYSA-N -1 3 210.624 1.209 40 0 BDABHM NCc1ccc(-c2ccccc2C(=O)[O-])cn1 ZINC000257250216 388698301 /nfs/dbraw/zinc/69/83/01/388698301.db2.gz JLOQVMSYNHAMFR-UHFFFAOYSA-N -1 3 228.251 1.906 40 0 BDABHM CC(C)OC(=O)c1cccc2c1[N-]C(=O)C2=O ZINC000113704499 167173796 /nfs/dbraw/zinc/17/37/96/167173796.db2.gz VAUZTQRTLZLAHN-UHFFFAOYSA-N -1 3 233.223 1.387 40 0 BDABHM 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-1 3 228.251 1.833 40 0 BDABHM CC(=O)c1cccc(-c2cnc[n-]c2=O)c1 ZINC000096301887 343657744 /nfs/dbraw/zinc/65/77/44/343657744.db2.gz PDTDLBQIWRDDQC-UHFFFAOYSA-N -1 3 214.224 1.640 40 0 BDABHM COc1c(F)cccc1-c1cnc[n-]c1=O ZINC000096312780 343668790 /nfs/dbraw/zinc/66/87/90/343668790.db2.gz KBNARXKNFYKKIJ-UHFFFAOYSA-N -1 3 220.203 1.585 40 0 BDABHM CC(=O)Nc1cccc(-c2cnc[n-]c2=O)c1 ZINC000096312727 343669990 /nfs/dbraw/zinc/66/99/90/343669990.db2.gz JULUGJSKKFERIK-UHFFFAOYSA-N -1 3 229.239 1.395 40 0 BDABHM COc1cccc(F)c1-c1cnc[n-]c1=O ZINC000096312726 343670047 /nfs/dbraw/zinc/67/00/47/343670047.db2.gz WYJQXSYIIAYPFL-UHFFFAOYSA-N -1 3 220.203 1.585 40 0 BDABHM COc1cc(Br)c([O-])cc1N ZINC000097447174 187289625 /nfs/dbraw/zinc/28/96/25/187289625.db2.gz IMNWEDAEJUZLKH-UHFFFAOYSA-N -1 3 218.050 1.746 40 0 BDABHM Cc1ccc(Nc2cc(=O)[n-]c(=O)[nH]2)cc1C ZINC000000169542 344587901 /nfs/dbraw/zinc/58/79/01/344587901.db2.gz DXOQUXIEIBVQHC-UHFFFAOYSA-N -1 3 231.255 1.424 40 0 BDABHM COc1cc([O-])c(OC)c2oc(=O)ccc12 ZINC000014776248 187309330 /nfs/dbraw/zinc/30/93/30/187309330.db2.gz IAPVDHXIJPBSGQ-UHFFFAOYSA-N -1 3 222.196 1.516 40 0 biogenic,in-vitro BDABHM Clc1cc([N-]c2ncccn2)ncn1 ZINC000038579870 348714379 /nfs/dbraw/zinc/71/43/79/348714379.db2.gz RJSOQODKGWIHEB-UHFFFAOYSA-N -1 3 207.624 1.664 40 0 BDABHM N[C@H](C(=O)[O-])c1csc2ccccc21 ZINC000002527697 353405579 /nfs/dbraw/zinc/40/55/79/353405579.db2.gz HRMLMRIORGNUSV-VIFPVBQESA-N -1 3 207.254 1.986 40 0 BDABHM N[C@@H](CC(=O)[O-])C(=O)Nc1ccc(Cl)cc1 ZINC000003881019 372085288 /nfs/dbraw/zinc/08/52/88/372085288.db2.gz IPXMYXBUMMRRQA-QMMMGPOBSA-N -1 3 242.662 1.081 40 0 BDABHM N[C@@H](C(=O)[O-])c1cc(Br)cs1 ZINC000041677852 374173839 /nfs/dbraw/zinc/17/38/39/374173839.db2.gz WNBYQSCOCGSHRI-RXMQYKEDSA-N -1 3 236.090 1.595 40 0 BDABHM O=C([N-]c1ccc(Cl)cn1)c1cccc[n+]1[O-] ZINC000046085472 182353742 /nfs/dbraw/zinc/35/37/42/182353742.db2.gz NWBMRHSKPRPLQB-UHFFFAOYSA-N -1 3 249.657 1.621 40 0 BDABHM CCCC[C@]1(c2ccc(O)cc2)NC(=O)[N-]C1=O ZINC000001684227 169016214 /nfs/dbraw/zinc/01/62/14/169016214.db2.gz FEUXQPATFAVTMG-CYBMUJFWSA-N -1 3 248.282 1.617 40 0 BDABHM OCc1n[n-]c(=S)n1Cc1cccs1 ZINC000096530449 183171234 /nfs/dbraw/zinc/17/12/34/183171234.db2.gz JQAYKNFCOGCSPV-UHFFFAOYSA-N -1 3 227.314 1.169 40 0 BDABHM [O-]c1ccc(C(=S)NC[C@@H]2CCCO2)cc1 ZINC000009188286 183266883 /nfs/dbraw/zinc/26/68/83/183266883.db2.gz PSPFHVUZZCTXAW-NSHDSACASA-N -1 3 237.324 1.836 40 0 BDABHM O=c1[n-]ncc2cn(-c3ccc(F)cc3)nc21 ZINC000020272336 183310659 /nfs/dbraw/zinc/31/06/59/183310659.db2.gz MEHKOAKSRJBPGM-UHFFFAOYSA-N -1 3 230.202 1.660 40 0 BDABHM CCC[C@@H](C)[C@]1(CC)C(=O)[N-]C(=O)N=C1N ZINC000013805857 169374129 /nfs/dbraw/zinc/37/41/29/169374129.db2.gz CLQPRFRZKLHZSC-HQJQHLMTSA-N -1 3 225.292 1.426 40 0 BDABHM Cc1ccc(C)c(CNc2cc(=O)[n-]c(=O)[nH]2)c1 ZINC000001748623 383933271 /nfs/dbraw/zinc/93/32/71/383933271.db2.gz NBRFUDGEDZDKFG-UHFFFAOYSA-N -1 3 245.282 1.292 40 0 BDABHM COC(=O)c1cc2[n-]nnc2c(Cl)c1 ZINC000073633862 384025908 /nfs/dbraw/zinc/02/59/08/384025908.db2.gz XFNATTBZJDONKD-UHFFFAOYSA-N -1 3 211.608 1.398 40 0 BDABHM COC(=O)c1cc2nn[n-]c2c(Cl)c1 ZINC000073633862 384025912 /nfs/dbraw/zinc/02/59/12/384025912.db2.gz XFNATTBZJDONKD-UHFFFAOYSA-N -1 3 211.608 1.398 40 0 BDABHM COC(=O)c1cc2n[n-]nc2c(Cl)c1 ZINC000073633862 384025918 /nfs/dbraw/zinc/02/59/18/384025918.db2.gz XFNATTBZJDONKD-UHFFFAOYSA-N -1 3 211.608 1.398 40 0 BDABHM CCC[C@@]1(c2ccsc2)NC(=O)[N-]C1=O ZINC000004991201 384094626 /nfs/dbraw/zinc/09/46/26/384094626.db2.gz CHVNKXWWVIMRJQ-JTQLQIEISA-N -1 3 224.285 1.583 40 0 BDABHM CC(C)Cn1[n-]c2c(c1=O)C[C@@H](C)CN2 ZINC000110751801 384408402 /nfs/dbraw/zinc/40/84/02/384408402.db2.gz VQJOBKPJRXZOGU-MRVPVSSYSA-N -1 3 209.293 1.849 40 0 BDABHM [O-]/N=c1\c2cccc3cccc(c23)\c1=N/O ZINC000017288455 384485051 /nfs/dbraw/zinc/48/50/51/384485051.db2.gz ZBHVKJFVTXXTEQ-PHEQNACWSA-N -1 3 212.208 1.448 40 0 BDABHM [O-]/N=c1/c2cccc3cccc(c23)/c1=N\O ZINC000100004823 384606754 /nfs/dbraw/zinc/60/67/54/384606754.db2.gz ZBHVKJFVTXXTEQ-HEEUSZRZSA-N -1 3 212.208 1.448 40 0 BDABHM [O-]/N=c1\c2cccc3cccc(c23)\c1=N\O ZINC000100004823 384606760 /nfs/dbraw/zinc/60/67/60/384606760.db2.gz ZBHVKJFVTXXTEQ-HEEUSZRZSA-N -1 3 212.208 1.448 40 0 BDABHM COC(=O)c1cccc2[n-]nc(C=O)c21 ZINC000014984561 386287845 /nfs/dbraw/zinc/28/78/45/386287845.db2.gz CDBSKNBUJHKNGF-UHFFFAOYSA-N -1 3 204.185 1.162 40 0 BDABHM O=C([O-])c1cnccc1NC[C@H]1CCCO1 ZINC000088109681 386824313 /nfs/dbraw/zinc/82/43/13/386824313.db2.gz NNZADXXRGKHENA-MRVPVSSYSA-N -1 3 222.244 1.371 40 0 BDABHM CCOC(=O)c1ccc([O-])c(C(=O)OCC)c1 ZINC000001736602 170296965 /nfs/dbraw/zinc/29/69/65/170296965.db2.gz BPSXYFMGSNKFDZ-UHFFFAOYSA-N -1 3 238.239 1.746 40 0 BDABHM CN1CCC[C@H](Cc2cnc(C(=O)[O-])cn2)C1 ZINC000072344044 173041680 /nfs/dbraw/zinc/04/16/80/173041680.db2.gz MFFRZZJVXWXOSV-SECBINFHSA-N -1 3 235.287 1.059 40 0 BDABHM CC(C)(C)[C@]12CN(C(=O)[O-])CC[C@@H]1NCCO2 ZINC000228973520 518984489 /nfs/dbraw/zinc/98/44/89/518984489.db2.gz BPMJMYNXVPSJIZ-CABZTGNLSA-N -1 3 242.319 1.143 40 0 BDABHM O=c1[n-]c(=O)c2c([nH]1)O[C@H](C1CCCCC1)C2 ZINC000257315977 187330600 /nfs/dbraw/zinc/33/06/00/187330600.db2.gz VDOYKQDXSDBGJH-VIFPVBQESA-N -1 3 236.271 1.772 40 0 BDABHM O=C1[N-]C(=O)[C@@](c2ccccc2)(C2CCCC2)N1 ZINC000001695236 342709686 /nfs/dbraw/zinc/70/96/86/342709686.db2.gz NDOUUHDIAZSRBE-CQSZACIVSA-N -1 3 244.294 1.912 40 0 BDABHM Cc1ccc(NC(=O)NO)cc1NC(=O)N[O-] ZINC000005260178 342760835 /nfs/dbraw/zinc/76/08/35/342760835.db2.gz UNUAVZXKYDWPSH-UHFFFAOYSA-N -1 3 240.219 1.016 40 0 BDABHM COC(=O)C1=C(N)Nc2ccccc2[N-]C1=S ZINC000005738181 342769511 /nfs/dbraw/zinc/76/95/11/342769511.db2.gz YAVLQZXIZFTGPB-UHFFFAOYSA-N -1 3 249.295 1.195 40 0 BDABHM Cc1nc(C)c(Cc2ccccc2O)c(=O)[n-]1 ZINC000008649722 342801412 /nfs/dbraw/zinc/80/14/12/342801412.db2.gz TYJFLFFGSBLJRR-UHFFFAOYSA-N -1 3 230.267 1.683 40 0 BDABHM N[N-]C(=S)SCC(=O)c1ccccc1 ZINC000015767687 342900822 /nfs/dbraw/zinc/90/08/22/342900822.db2.gz YNJJERINQXJWMG-UHFFFAOYSA-N -1 3 226.326 1.351 40 0 BDABHM CCNC(=O)c1cccc(-c2cnc[n-]c2=O)c1 ZINC000096312735 343670089 /nfs/dbraw/zinc/67/00/89/343670089.db2.gz WVLFJDVBBHCBIX-UHFFFAOYSA-N -1 3 243.266 1.187 40 0 BDABHM CC(=O)Nc1cccc(-c2nc(C)cc(=O)[n-]2)c1 ZINC000047318322 187269700 /nfs/dbraw/zinc/26/97/00/187269700.db2.gz MXDOVMAGVMZRFT-UHFFFAOYSA-N -1 3 243.266 1.704 40 0 BDABHM Cc1nc(C2CN(c3ccccn3)C2)cc(=O)[n-]1 ZINC000072381752 187276766 /nfs/dbraw/zinc/27/67/66/187276766.db2.gz NIAZZDOKVJAELH-UHFFFAOYSA-N -1 3 242.282 1.489 40 0 BDABHM Cc1cc(=O)[n-]c(-c2ccc(Cl)c(N)c2)n1 ZINC000225404084 187320713 /nfs/dbraw/zinc/32/07/13/187320713.db2.gz ZWZIGIRBPRRPRZ-UHFFFAOYSA-N -1 3 235.674 1.981 40 0 BDABHM Cc1nc(C(=O)[O-])cc(C2(C)CCN(C)CC2)n1 ZINC000257251182 179892297 /nfs/dbraw/zinc/89/22/97/179892297.db2.gz JPTIDXQJDWVHDP-UHFFFAOYSA-N -1 3 249.314 1.467 40 0 BDABHM Nc1nc(C(F)(F)F)c(C(=O)C(F)(F)F)[n-]1 ZINC000044137448 363151694 /nfs/dbraw/zinc/15/16/94/363151694.db2.gz NJILBURPHXWFAQ-UHFFFAOYSA-N -1 3 247.098 1.756 40 0 BDABHM Nc1nc(C(=O)C(F)(F)F)c(C(F)(F)F)[n-]1 ZINC000044137448 363151700 /nfs/dbraw/zinc/15/17/00/363151700.db2.gz NJILBURPHXWFAQ-UHFFFAOYSA-N -1 3 247.098 1.756 40 0 BDABHM N[C@]1(C(=O)[O-])CCOc2ccc(Cl)cc21 ZINC000036142168 363185482 /nfs/dbraw/zinc/18/54/82/363185482.db2.gz MVQWVYBYSXQHIB-SNVBAGLBSA-N -1 3 227.647 1.361 40 0 BDABHM CC(=O)Nc1cc([O-])cc(NC(C)=O)c1 ZINC000000088885 188049679 /nfs/dbraw/zinc/04/96/79/188049679.db2.gz UAEDDAYJXZSAAM-UHFFFAOYSA-N -1 3 208.217 1.309 40 0 BDABHM CC(C)n1nnnc1-c1cncc([O-])c1 ZINC000685937908 538760965 /nfs/dbraw/zinc/76/09/65/538760965.db2.gz ALSGCXZNJQGBRF-UHFFFAOYSA-N -1 3 205.221 1.022 40 0 BDABHM S=c1nnc2c([n-]1)N[C@@H]1C=CC=C[C@@H]21 ZINC000256055027 370639338 /nfs/dbraw/zinc/63/93/38/370639338.db2.gz YVLAVLBMQRCIKG-PHDIDXHHSA-N -1 3 204.258 1.164 40 0 BDABHM O=c1[n-]c(=S)[nH]c(-c2ccccc2)c1CCO ZINC000016978151 183100098 /nfs/dbraw/zinc/10/00/98/183100098.db2.gz FSOAYJUHOJWEEQ-UHFFFAOYSA-N -1 3 248.307 1.673 40 0 BDABHM O=c1cc(C(F)(F)F)nc(N2CCCC2)[n-]1 ZINC000018046607 183257047 /nfs/dbraw/zinc/25/70/47/183257047.db2.gz PITGGTGEKTUCCR-UHFFFAOYSA-N -1 3 233.193 1.801 40 0 BDABHM CCCNC(=S)Nc1nnc(SC)[n-]1 ZINC000019015435 169254366 /nfs/dbraw/zinc/25/43/66/169254366.db2.gz OCBZBVSDXWCACM-UHFFFAOYSA-N -1 3 231.350 1.223 40 0 BDABHM CCCNC(=S)Nc1nc(SC)n[n-]1 ZINC000019015435 169254368 /nfs/dbraw/zinc/25/43/68/169254368.db2.gz OCBZBVSDXWCACM-UHFFFAOYSA-N -1 3 231.350 1.223 40 0 BDABHM CCCNC(=S)Nc1n[n-]c(SC)n1 ZINC000019015435 169254370 /nfs/dbraw/zinc/25/43/70/169254370.db2.gz OCBZBVSDXWCACM-UHFFFAOYSA-N -1 3 231.350 1.223 40 0 BDABHM CC(=O)[N-]C(=O)c1ccc(-c2cccc(N)c2)o1 ZINC000085346777 384517531 /nfs/dbraw/zinc/51/75/31/384517531.db2.gz BUTBKMRVKKTOOT-UHFFFAOYSA-N -1 3 244.250 1.805 40 0 BDABHM O=C1O[C@@H]2C=CC=CC2=CC1=C([O-])C(F)(F)F ZINC000100502995 384645787 /nfs/dbraw/zinc/64/57/87/384645787.db2.gz HOESXULNIOQUOK-JGVFFNPUSA-N -1 3 244.168 1.712 40 0 BDABHM Cc1ccc(NC(=O)c2cc(N)n(C)n2)c([O-])c1 ZINC000408716196 384700629 /nfs/dbraw/zinc/70/06/29/384700629.db2.gz JYBPQADWGSIHPX-UHFFFAOYSA-N -1 3 246.270 1.269 40 0 BDABHM O=c1[n-]cncc1-c1cc(Cl)cnc1F ZINC000096312786 384882580 /nfs/dbraw/zinc/88/25/80/384882580.db2.gz MGDXXMLNYSFGAO-UHFFFAOYSA-N -1 3 225.610 1.624 40 0 BDABHM O=S(=O)([N-]Cc1ccoc1)c1cccs1 ZINC000032115649 385131740 /nfs/dbraw/zinc/13/17/40/385131740.db2.gz KRDFGBAVNLPIMS-UHFFFAOYSA-N -1 3 243.309 1.820 40 0 BDABHM CCc1ccc2c(c1)C([O-])=C1C[C@@]1(C(=O)OC)O2 ZINC000085392941 385159035 /nfs/dbraw/zinc/15/90/35/385159035.db2.gz FOFWWXNUQIEFPP-QMTHXVAHSA-N -1 3 246.262 1.756 40 0 BDABHM CCSc1ncc(CN[C@@H](C)C(=O)[O-])cn1 ZINC000062717342 385713511 /nfs/dbraw/zinc/71/35/11/385713511.db2.gz MYCBWBNQVMWQSX-ZETCQYMHSA-N -1 3 241.316 1.151 40 0 BDABHM c1cnc([N-]c2nccnc2[C@H]2CCCN2)cn1 ZINC000257294038 385761941 /nfs/dbraw/zinc/76/19/41/385761941.db2.gz QSEGUDDOSXMQAY-SECBINFHSA-N -1 3 242.286 1.435 40 0 BDABHM COC(=O)c1ccc(-c2nc(C)cc(=O)[n-]2)cc1 ZINC000226099427 386234880 /nfs/dbraw/zinc/23/48/80/386234880.db2.gz IXOCUDJLOQBXFZ-UHFFFAOYSA-N -1 3 244.250 1.532 40 0 BDABHM COc1cccc([C@@H](C(=O)[O-])N(C)C)c1OC ZINC000037358436 386194085 /nfs/dbraw/zinc/19/40/85/386194085.db2.gz HUVDYSWWKNPERE-JTQLQIEISA-N -1 3 239.271 1.391 40 0 BDABHM COC(=O)c1cc(F)cc(Cl)c1[O-] ZINC000044200186 388650490 /nfs/dbraw/zinc/65/04/90/388650490.db2.gz OIOHWYHUDLNJTA-UHFFFAOYSA-N -1 3 204.584 1.971 40 0 BDABHM CNCc1cc(Cl)ccc1OCC(=O)[O-] ZINC000062717128 388655612 /nfs/dbraw/zinc/65/56/12/388655612.db2.gz SJICHHLDMGZBAQ-UHFFFAOYSA-N -1 3 229.663 1.523 40 0 BDABHM C[C@H]1CN(c2cccc(C(=O)[O-])c2)CCN1 ZINC000039952810 132346946 /nfs/dbraw/zinc/34/69/46/132346946.db2.gz UMQXZVVWEWMPRV-VIFPVBQESA-N -1 3 220.272 1.183 40 0 BDABHM C[C@H]1CN(c2ccc(C(=O)[O-])cc2)CCN1 ZINC000039952808 132347068 /nfs/dbraw/zinc/34/70/68/132347068.db2.gz PKNBKHTYYDFSER-VIFPVBQESA-N -1 3 220.272 1.183 40 0 BDABHM CN[C@](C)(C(=O)[O-])c1ccccc1Cl ZINC000037180601 397971707 /nfs/dbraw/zinc/97/17/07/397971707.db2.gz HMCMDNJIUGNUCZ-JTQLQIEISA-N -1 3 213.664 1.859 40 0 BDABHM CCOC(=O)c1c(C)n[n-]c1C(F)(F)F ZINC000044831529 170288211 /nfs/dbraw/zinc/28/82/11/170288211.db2.gz NWWMRPQFYNSAQH-UHFFFAOYSA-N -1 3 222.166 1.914 40 0 BDABHM CCOC(=O)c1c(C)[n-]nc1C(F)(F)F ZINC000044831529 170288212 /nfs/dbraw/zinc/28/82/12/170288212.db2.gz NWWMRPQFYNSAQH-UHFFFAOYSA-N -1 3 222.166 1.914 40 0 BDABHM CCOC(=O)C1=C([O-])C(C(=O)OCC)N=C1 ZINC000013535099 170290038 /nfs/dbraw/zinc/29/00/38/170290038.db2.gz KWHFWZYOSZUAGJ-UHFFFAOYSA-N -1 3 227.216 1.074 40 0 BDABHM CCOC(=O)c1cc2[n-]nnc2c(Cl)c1 ZINC000073633864 170292563 /nfs/dbraw/zinc/29/25/63/170292563.db2.gz WOYPVPLDKQQNEQ-UHFFFAOYSA-N -1 3 225.635 1.788 40 0 BDABHM CCOC(=O)c1cc2nn[n-]c2c(Cl)c1 ZINC000073633864 170292564 /nfs/dbraw/zinc/29/25/64/170292564.db2.gz WOYPVPLDKQQNEQ-UHFFFAOYSA-N -1 3 225.635 1.788 40 0 BDABHM CCOC(=O)c1cc2n[n-]nc2c(Cl)c1 ZINC000073633864 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COC(=O)c1ccc(-c2cnc[n-]c2=O)cc1F ZINC000096312697 343670070 /nfs/dbraw/zinc/67/00/70/343670070.db2.gz ODNSOFLBHBBDGP-UHFFFAOYSA-N -1 3 248.213 1.363 40 0 BDABHM CCCCOc1cc(C(=O)OCC)n[n-]1 ZINC000072209349 344511044 /nfs/dbraw/zinc/51/10/44/344511044.db2.gz VBAFJBIGIWDWSS-UHFFFAOYSA-N -1 3 212.249 1.765 40 0 BDABHM CCCCOc1cc(C(=O)OCC)[n-]n1 ZINC000072209349 344511047 /nfs/dbraw/zinc/51/10/47/344511047.db2.gz VBAFJBIGIWDWSS-UHFFFAOYSA-N -1 3 212.249 1.765 40 0 BDABHM COc1cc(=O)n(C)c2c([O-])cccc12 ZINC000000265505 344669068 /nfs/dbraw/zinc/66/90/68/344669068.db2.gz RVWQXFWAUMMLKE-UHFFFAOYSA-N -1 3 205.213 1.253 40 0 biogenic BDABHM O=C1[N-]C(=O)[C@@H](c2ccc(Cl)c(Cl)c2)N1 ZINC000001646549 346462178 /nfs/dbraw/zinc/46/21/78/346462178.db2.gz UZHGPHDIPRADRK-SSDOTTSWSA-N -1 3 245.065 1.874 40 0 BDABHM Cc1nc2c(c(=O)[n-]1)[C@@H](c1ccccc1)CN2 ZINC000096509740 180068472 /nfs/dbraw/zinc/06/84/72/180068472.db2.gz BMQRVUFTLLGIAS-SNVBAGLBSA-N -1 3 227.267 1.636 40 0 BDABHM Cc1nc2ccccc2nc1-c1n[n-]c(=O)s1 ZINC000016265620 180102804 /nfs/dbraw/zinc/10/28/04/180102804.db2.gz AZFREXNHUGNIBT-UHFFFAOYSA-N -1 3 244.279 1.750 40 0 BDABHM COc1ccc(-c2c(C)[n-][nH]c2=O)cc1 ZINC000100407032 191063176 /nfs/dbraw/zinc/06/31/76/191063176.db2.gz ZCCMCFZSUJKOBY-JTQLQIEISA-N -1 3 204.229 1.285 40 0 BDABHM CC(C)[C@@H]1N[C@H](C(=O)[O-])C(C)(C)S1 ZINC000001710264 188274403 /nfs/dbraw/zinc/27/44/03/188274403.db2.gz JLLDUMMFTKVTLS-RNFRBKRXSA-N -1 3 203.307 1.537 40 0 BDABHM Cc1nc([C@@H]2COCCN2CC2CC2)cc(=O)[n-]1 ZINC000257277053 188369553 /nfs/dbraw/zinc/36/95/53/188369553.db2.gz NWGLGGJFDVGDLE-LBPRGKRZSA-N -1 3 249.314 1.274 40 0 BDABHM O=C([O-])[C@H](c1cccs1)N1CCCC1 ZINC000016764549 353638529 /nfs/dbraw/zinc/63/85/29/353638529.db2.gz QAENKTIFBRBIPV-VIFPVBQESA-N -1 3 211.286 1.970 40 0 BDABHM CC(C)(C)n1nnnc1-c1ccc([O-])cn1 ZINC000685938416 538766122 /nfs/dbraw/zinc/76/61/22/538766122.db2.gz RGFIXIKLGGKTQP-UHFFFAOYSA-N -1 3 219.248 1.196 40 0 BDABHM NC(=O)c1ccc(-c2ccc([O-])c(C=O)c2)cc1 ZINC000096312797 181292097 /nfs/dbraw/zinc/29/20/97/181292097.db2.gz VZDCAVJMFAWJBZ-UHFFFAOYSA-N -1 3 241.246 1.971 40 0 BDABHM O=C([N-]c1nc[nH]n1)c1cc(F)ccc1F ZINC000016385261 182398129 /nfs/dbraw/zinc/39/81/29/182398129.db2.gz UVKBQGXFSIOSIB-UHFFFAOYSA-N -1 3 224.170 1.335 40 0 BDABHM O=c1cccc(-c2ccc([O-])c(F)c2)[nH]1 ZINC000065337828 183001916 /nfs/dbraw/zinc/00/19/16/183001916.db2.gz AGPGKABTCDOTGY-UHFFFAOYSA-N -1 3 205.188 1.887 40 0 BDABHM [O-][n+]1cscc1-c1nc2ccccc2[n-]1 ZINC000013207723 183318652 /nfs/dbraw/zinc/31/86/52/183318652.db2.gz DPIBFHDJMWGKTB-UHFFFAOYSA-N -1 3 217.253 1.925 40 0 BDABHM O=C([O-])COC[C@H]1CCCN1Cc1ccccc1 ZINC000079390232 384134408 /nfs/dbraw/zinc/13/44/08/384134408.db2.gz YKOIUYSMMLNURB-CYBMUJFWSA-N -1 3 249.310 1.752 40 0 BDABHM Cc1nc(C(=O)[O-])cc([C@H]2CCCN(C)C2)n1 ZINC000072344041 384207181 /nfs/dbraw/zinc/20/71/81/384207181.db2.gz NSFDCWYYCJXMPJ-VIFPVBQESA-N -1 3 235.287 1.292 40 0 BDABHM O=CN1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000408751326 384228385 /nfs/dbraw/zinc/22/83/85/384228385.db2.gz DXCCLCQIWTVMDM-HTRCEHHLSA-N -1 3 236.193 1.256 40 0 BDABHM Cc1cnc(NCc2ccccc2)[n-]c1=O ZINC000238483752 384997817 /nfs/dbraw/zinc/99/78/17/384997817.db2.gz IQZKEWVZSJGVMI-UHFFFAOYSA-N -1 3 215.256 1.690 40 0 BDABHM C[C@@H]1C[C@@](N)(C(=O)[O-])c2cc(F)ccc2O1 ZINC000034164559 385273658 /nfs/dbraw/zinc/27/36/58/385273658.db2.gz IFJLLYGZXTWBJC-KBUNVGBDSA-N -1 3 225.219 1.235 40 0 BDABHM Cn1cc([C@@H](N)C(=O)[O-])c2ccccc21 ZINC000004204120 387427204 /nfs/dbraw/zinc/42/72/04/387427204.db2.gz BQGLTWZZGBBPGT-SNVBAGLBSA-N -1 3 204.229 1.263 40 0 BDABHM COc1cc(CNN)cc(Br)c1[O-] ZINC000090613280 398106871 /nfs/dbraw/zinc/10/68/71/398106871.db2.gz GRXKYWXTIMTFOD-UHFFFAOYSA-N -1 3 247.092 1.127 40 0 BDABHM COC(=O)[C@]12CC1=C([O-])c1cc(F)ccc1O2 ZINC000103702538 411451256 /nfs/dbraw/zinc/45/12/56/411451256.db2.gz DPMOBOCMRVWCJX-PELKAZGASA-N -1 3 236.198 1.333 40 0 BDABHM CCOC(=O)c1nnc(-c2cccc(F)c2)[n-]1 ZINC000085385917 170306208 /nfs/dbraw/zinc/30/62/08/170306208.db2.gz BUNRCSCFFHWRQW-UHFFFAOYSA-N -1 3 235.218 1.788 40 0 BDABHM CCOC(=O)c1nc(-c2cccc(F)c2)n[n-]1 ZINC000085385917 170306210 /nfs/dbraw/zinc/30/62/10/170306210.db2.gz BUNRCSCFFHWRQW-UHFFFAOYSA-N -1 3 235.218 1.788 40 0 BDABHM Cc1ccc(N2Cc3nc(N)[n-]c(=O)c3C2)cc1 ZINC000536557757 411973234 /nfs/dbraw/zinc/97/32/34/411973234.db2.gz LVGWQTHIDIRUSR-UHFFFAOYSA-N -1 3 242.282 1.593 40 0 BDABHM COc1cccc(CN2CCC(C(=O)[O-])CC2)c1 ZINC000003747648 175256604 /nfs/dbraw/zinc/25/66/04/175256604.db2.gz YKVCZMYYQZNQDK-UHFFFAOYSA-N -1 3 249.310 1.992 40 0 BDABHM COc1ncc([O-])cc1Br ZINC000095829893 175399779 /nfs/dbraw/zinc/39/97/79/175399779.db2.gz GPLHBPPGBOMBRH-UHFFFAOYSA-N -1 3 204.023 1.558 40 0 BDABHM CCCn1nnnc1[N-]C(=O)CC(C)C ZINC000000569436 342690491 /nfs/dbraw/zinc/69/04/91/342690491.db2.gz OLZULASMHBHOCX-UHFFFAOYSA-N -1 3 211.269 1.068 40 0 BDABHM CCCn1cc2c(n1)nc(SC)[n-]c2=O ZINC000005807501 342769993 /nfs/dbraw/zinc/76/99/93/342769993.db2.gz BBZKILGSJWOVQG-UHFFFAOYSA-N -1 3 224.289 1.664 40 0 BDABHM N[C@H](c1cccc(C(F)(F)F)c1)[C@@H](O)C(=O)[O-] ZINC000008700607 342802871 /nfs/dbraw/zinc/80/28/71/342802871.db2.gz PSSPHPYIWVLSKB-HTQZYQBOSA-N -1 3 249.188 1.151 40 0 BDABHM CSc1nnc(NC(=O)C(C)(C)C)[n-]1 ZINC000019015438 342941038 /nfs/dbraw/zinc/94/10/38/342941038.db2.gz JSFDGNFBXRIYJL-UHFFFAOYSA-N -1 3 214.294 1.511 40 0 BDABHM CSc1n[n-]c(NC(=O)C(C)(C)C)n1 ZINC000019015438 342941039 /nfs/dbraw/zinc/94/10/39/342941039.db2.gz JSFDGNFBXRIYJL-UHFFFAOYSA-N -1 3 214.294 1.511 40 0 BDABHM CSc1nc(NC(=O)C(C)(C)C)n[n-]1 ZINC000019015438 342941040 /nfs/dbraw/zinc/94/10/40/342941040.db2.gz JSFDGNFBXRIYJL-UHFFFAOYSA-N -1 3 214.294 1.511 40 0 BDABHM O=C([O-])c1cnc(-c2cccc(F)c2)nc1O ZINC000045956904 343012757 /nfs/dbraw/zinc/01/27/57/343012757.db2.gz HZUWLFZBLIYXLE-UHFFFAOYSA-N -1 3 234.186 1.687 40 0 BDABHM Cc1ccc2c(c1C)OC(=O)[C@@]2([O-])C(F)(F)F ZINC000002066528 346095339 /nfs/dbraw/zinc/09/53/39/346095339.db2.gz GNOADRMNYBTFGG-SNVBAGLBSA-N -1 3 246.184 1.972 40 0 BDABHM S=c1[n-]nc(OCc2ccccc2)o1 ZINC000008731374 346580036 /nfs/dbraw/zinc/58/00/36/346580036.db2.gz GUYNOEDMFZFPKM-UHFFFAOYSA-N -1 3 208.242 1.937 40 0 BDABHM O=Cc1cc(-c2cnc[n-]c2=O)ccc1F ZINC000096301424 347280218 /nfs/dbraw/zinc/28/02/18/347280218.db2.gz YUFYAJQKKHMOKJ-UHFFFAOYSA-N -1 3 218.187 1.389 40 0 BDABHM CC(=O)c1ccc(-c2cnc[n-]c2=O)cc1F ZINC000096312782 347283196 /nfs/dbraw/zinc/28/31/96/347283196.db2.gz FWDWEJBKSZWTDH-UHFFFAOYSA-N -1 3 232.214 1.779 40 0 BDABHM CCSc1ncc(CNCCC(=O)[O-])cn1 ZINC000062717338 259406622 /nfs/dbraw/zinc/40/66/22/259406622.db2.gz UMLPOHRRABVWRR-UHFFFAOYSA-N -1 3 241.316 1.153 40 0 BDABHM Nc1c([O-])c(Br)ccc1F ZINC000307522602 352636536 /nfs/dbraw/zinc/63/65/36/352636536.db2.gz CERQYDVVFNUSOS-UHFFFAOYSA-N -1 3 206.014 1.876 40 0 BDABHM O=c1[n-]c(NC2CC2)nc2c1CCCN2 ZINC000257198095 370683571 /nfs/dbraw/zinc/68/35/71/370683571.db2.gz SNHURFYLRBNGMA-UHFFFAOYSA-N -1 3 206.249 1.115 40 0 BDABHM O=c1[n-]cncc1-c1cc(F)cc(F)c1F ZINC000096301389 371456902 /nfs/dbraw/zinc/45/69/02/371456902.db2.gz RYCAAIWFKNLZOO-UHFFFAOYSA-N -1 3 226.157 1.854 40 0 BDABHM O=c1[n-]cncc1CCc1ccccc1 ZINC000038996762 372840517 /nfs/dbraw/zinc/84/05/17/372840517.db2.gz IMYQOCCLQNTVFZ-UHFFFAOYSA-N -1 3 200.241 1.555 40 0 BDABHM CCCn1nnnc1[N-]C(=O)/C=C/c1ccco1 ZINC000000569533 383875402 /nfs/dbraw/zinc/87/54/02/383875402.db2.gz NLUTUUWMNOTIGJ-AATRIKPKSA-N -1 3 247.258 1.328 40 0 BDABHM CC(=O)c1ccc(-c2cnc[n-]c2=O)s1 ZINC000096301888 384829669 /nfs/dbraw/zinc/82/96/69/384829669.db2.gz BRIKZIUJGNJSDD-UHFFFAOYSA-N -1 3 220.253 1.701 40 0 BDABHM COC(=O)[C@]12CC1=C([O-])c1cc(C)ccc1O2 ZINC000085392925 385159108 /nfs/dbraw/zinc/15/91/08/385159108.db2.gz WMXCMCSLKSROBV-ZANVPECISA-N -1 3 232.235 1.502 40 0 BDABHM CC(=O)c1ccc(NC(=O)c2nc[n-]n2)cc1 ZINC000005685894 385204006 /nfs/dbraw/zinc/20/40/06/385204006.db2.gz NUWUSVJCUYLMLH-UHFFFAOYSA-N -1 3 230.227 1.260 40 0 BDABHM O=c1[n-]c(=O)c2c([nH]1)O[C@@H](C1CCCCC1)C2 ZINC000257315976 388698496 /nfs/dbraw/zinc/69/84/96/388698496.db2.gz VDOYKQDXSDBGJH-SECBINFHSA-N -1 3 236.271 1.772 40 0 BDABHM Nc1c([O-])cc(F)cc1Br ZINC000258837430 135104264 /nfs/dbraw/zinc/10/42/64/135104264.db2.gz RSNLMLWVBTWKBS-UHFFFAOYSA-N -1 3 206.014 1.876 40 0 BDABHM CN[C@@](C)(C(=O)[O-])c1ccccc1Cl ZINC000037180599 397971528 /nfs/dbraw/zinc/97/15/28/397971528.db2.gz HMCMDNJIUGNUCZ-SNVBAGLBSA-N -1 3 213.664 1.859 40 0 BDABHM CC(C)NCc1ccc(N)cc1S(=O)(=O)[O-] ZINC000255188688 167118178 /nfs/dbraw/zinc/11/81/78/167118178.db2.gz KWLIDAPHQTVFQE-UHFFFAOYSA-N -1 3 244.316 1.014 40 0 BDABHM CN1CCN(Cc2ccc(CC(=O)[O-])cc2)CC1 ZINC000019832653 173087668 /nfs/dbraw/zinc/08/76/68/173087668.db2.gz ZAKHNVIDWMIMPU-UHFFFAOYSA-N -1 3 248.326 1.061 40 0 BDABHM COc1ccc(C)cc1CNCCC(=O)[O-] ZINC000035385918 175075696 /nfs/dbraw/zinc/07/56/96/175075696.db2.gz GVXZPXGHUBPKJT-UHFFFAOYSA-N -1 3 223.272 1.568 40 0 BDABHM COc1ccc([C@@](C)(N)C(=O)[O-])cc1C ZINC000041598343 175186079 /nfs/dbraw/zinc/18/60/79/175186079.db2.gz PSCZURPONJGKCX-LLVKDONJSA-N -1 3 209.245 1.262 40 0 BDABHM COc1cccc([C@@H]2CNc3nc[n-]c(=O)c32)c1 ZINC000096517550 175290875 /nfs/dbraw/zinc/29/08/75/175290875.db2.gz GZGSYAZQXDUOJP-JTQLQIEISA-N -1 3 243.266 1.336 40 0 BDABHM COc1cccc([C@H]2CNc3nc[n-]c(=O)c32)c1 ZINC000096517551 175295552 /nfs/dbraw/zinc/29/55/52/175295552.db2.gz GZGSYAZQXDUOJP-SNVBAGLBSA-N -1 3 243.266 1.336 40 0 BDABHM Cc1ccc(-c2[n-]ncc2S(C)(=O)=O)cc1 ZINC000095097881 178331566 /nfs/dbraw/zinc/33/15/66/178331566.db2.gz WWXPGNWMBQUEEG-UHFFFAOYSA-N -1 3 236.296 1.789 40 0 BDABHM Cc1ccc(-c2n[n-]cc2S(C)(=O)=O)cc1 ZINC000095097881 178331568 /nfs/dbraw/zinc/33/15/68/178331568.db2.gz WWXPGNWMBQUEEG-UHFFFAOYSA-N -1 3 236.296 1.789 40 0 BDABHM CSc1nc[n-]c2nc(Cl)nc1-2 ZINC000004429737 342748081 /nfs/dbraw/zinc/74/80/81/342748081.db2.gz ZSBATWHMMPBGBY-UHFFFAOYSA-N -1 3 200.654 1.728 40 0 BDABHM CSc1[n-]cnc2nc(Cl)nc1-2 ZINC000004429737 342748082 /nfs/dbraw/zinc/74/80/82/342748082.db2.gz ZSBATWHMMPBGBY-UHFFFAOYSA-N -1 3 200.654 1.728 40 0 BDABHM CSc1ncnc2[n-]c(Cl)nc21 ZINC000004429737 342748084 /nfs/dbraw/zinc/74/80/84/342748084.db2.gz ZSBATWHMMPBGBY-UHFFFAOYSA-N -1 3 200.654 1.728 40 0 BDABHM CN1C[C@@H](C(=O)[O-])[C@@H](c2cccc(F)c2)C1 ZINC000074035285 259322947 /nfs/dbraw/zinc/32/29/47/259322947.db2.gz NSQXKHFRWPYZGY-GHMZBOCLSA-N -1 3 223.247 1.556 40 0 BDABHM COC(=O)c1scc2c1[n-]ccc2=O ZINC000575414312 398326172 /nfs/dbraw/zinc/32/61/72/398326172.db2.gz ZCWPZIUFHKPGSV-UHFFFAOYSA-N -1 3 209.226 1.376 40 0 BDABHM Cn1cc([C@@H]2CCCN2CCC(=O)[O-])cn1 ZINC000012398672 343094836 /nfs/dbraw/zinc/09/48/36/343094836.db2.gz OWIGIJFACOURFY-JTQLQIEISA-N -1 3 223.276 1.032 40 0 BDABHM Cn1c(-c2cnc[n-]c2=O)cc2ccccc21 ZINC000096301882 343657828 /nfs/dbraw/zinc/65/78/28/343657828.db2.gz DGVSPIVIGZUVJK-UHFFFAOYSA-N -1 3 225.251 1.929 40 0 BDABHM Nc1nc(Nc2ccccc2Cl)cc(=O)[n-]1 ZINC000013597218 346953205 /nfs/dbraw/zinc/95/32/05/346953205.db2.gz OKEXHAWAMNCCIN-UHFFFAOYSA-N -1 3 236.662 1.749 40 0 BDABHM Nc1c([O-])c(F)ccc1Br ZINC000142905572 344398658 /nfs/dbraw/zinc/39/86/58/344398658.db2.gz BNKUTEVEGGKSAS-UHFFFAOYSA-N -1 3 206.014 1.876 40 0 BDABHM Cc1cccc2c1NC(=O)[C@]2([O-])C(F)(F)F ZINC000043464509 179219978 /nfs/dbraw/zinc/21/99/78/179219978.db2.gz XRPZZQLUZGRKNL-VIFPVBQESA-N -1 3 231.173 1.697 40 0 BDABHM CC(C)N(CC(=O)[O-])Cc1ccc(Cl)nn1 ZINC000079436004 188291605 /nfs/dbraw/zinc/29/16/05/188291605.db2.gz GRKXVQKZHBEMQX-UHFFFAOYSA-N -1 3 243.694 1.425 40 0 BDABHM Cc1cccc([N-]C(=O)c2cccc[n+]2[O-])n1 ZINC000046085530 188399222 /nfs/dbraw/zinc/39/92/22/188399222.db2.gz ILEPFWOXJPSLOK-UHFFFAOYSA-N -1 3 229.239 1.276 40 0 BDABHM O=c1cc(NCCc2cccs2)[nH]c(=O)[n-]1 ZINC000381874699 357947501 /nfs/dbraw/zinc/94/75/01/357947501.db2.gz ZSZHKLPMEHZSSD-UHFFFAOYSA-N -1 3 237.284 1.604 40 0 BDABHM O=c1[n-]cncc1-c1ccc2c(c1)OCO2 ZINC000096301439 371457462 /nfs/dbraw/zinc/45/74/62/371457462.db2.gz OTTQSDAOMPMKSG-UHFFFAOYSA-N -1 3 216.196 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183085657 /nfs/dbraw/zinc/08/56/57/183085657.db2.gz GXVUSZDMAJRRCR-UHFFFAOYSA-N -1 3 219.240 1.449 40 0 BDABHM OCc1n[n-]c(=S)n1Cc1ccccc1F ZINC000096530444 183172062 /nfs/dbraw/zinc/17/20/62/183172062.db2.gz HGIXTJOBIYEZBY-UHFFFAOYSA-N -1 3 239.275 1.247 40 0 BDABHM Cc1cc(Br)c([O-])c(CO)c1 ZINC000000391738 384158717 /nfs/dbraw/zinc/15/87/17/384158717.db2.gz PQNNGCLGAJSAEZ-UHFFFAOYSA-N -1 3 217.062 1.955 40 0 BDABHM Cn1nccc1[C@@H]1CCCN1CCC(=O)[O-] ZINC000012398749 384317200 /nfs/dbraw/zinc/31/72/00/384317200.db2.gz LBWUSXZTMGDIID-JTQLQIEISA-N -1 3 223.276 1.032 40 0 BDABHM C[C@H](C1CC1)n1[n-]c2c(c1=O)CCNC2 ZINC000110751842 384410123 /nfs/dbraw/zinc/41/01/23/384410123.db2.gz UQGHYBLHVUFZRP-SSDOTTSWSA-N -1 3 207.277 1.205 40 0 BDABHM Nc1ccc(Br)c(F)c1[O-] ZINC000238574385 384718424 /nfs/dbraw/zinc/71/84/24/384718424.db2.gz CCJDCIPSZHDIGO-UHFFFAOYSA-N -1 3 206.014 1.876 40 0 BDABHM C[C@@H]1C[C@](N)(C(=O)[O-])c2cc(F)ccc2O1 ZINC000034164557 385274345 /nfs/dbraw/zinc/27/43/45/385274345.db2.gz 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217.015 1.472 40 0 BDABHM O=Cc1nnc2nc(Cl)[n-]c(Cl)c1-2 ZINC000097758387 397952407 /nfs/dbraw/zinc/95/24/07/397952407.db2.gz MRLQQIVPWLJATN-UHFFFAOYSA-N -1 3 217.015 1.472 40 0 BDABHM O=Cc1n[n-]c2nc(Cl)nc(Cl)c12 ZINC000097758387 397952408 /nfs/dbraw/zinc/95/24/08/397952408.db2.gz MRLQQIVPWLJATN-UHFFFAOYSA-N -1 3 217.015 1.472 40 0 BDABHM O=Cc1[n-]nc2nc(Cl)nc(Cl)c12 ZINC000097758387 397952411 /nfs/dbraw/zinc/95/24/11/397952411.db2.gz MRLQQIVPWLJATN-UHFFFAOYSA-N -1 3 217.015 1.472 40 0 BDABHM CCOC(=O)c1nnc(-c2ccc(O)cc2)[n-]1 ZINC000085385691 170305241 /nfs/dbraw/zinc/30/52/41/170305241.db2.gz AZGAMQIRLIWKKV-UHFFFAOYSA-N -1 3 233.227 1.354 40 0 BDABHM CCOC(=O)c1nc(-c2ccc(O)cc2)n[n-]1 ZINC000085385691 170305242 /nfs/dbraw/zinc/30/52/42/170305242.db2.gz AZGAMQIRLIWKKV-UHFFFAOYSA-N -1 3 233.227 1.354 40 0 BDABHM CCOC(=O)c1nnc(-c2ccccc2N)[n-]1 ZINC000085385719 170305424 /nfs/dbraw/zinc/30/54/24/170305424.db2.gz ICITUTPASHDOKS-UHFFFAOYSA-N -1 3 232.243 1.231 40 0 BDABHM CCOC(=O)c1nc(-c2ccccc2N)n[n-]1 ZINC000085385719 170305425 /nfs/dbraw/zinc/30/54/25/170305425.db2.gz ICITUTPASHDOKS-UHFFFAOYSA-N -1 3 232.243 1.231 40 0 BDABHM CC[C@H]1CN(C(=S)[S-])[C@@H](CC)CN1 ZINC000031637074 171654714 /nfs/dbraw/zinc/65/47/14/171654714.db2.gz GAZRRSIMSQJBBA-YUMQZZPRSA-N -1 3 218.391 1.664 40 0 BDABHM CN1CCC[C@H](c2ccnc(C(=O)[O-])c2)C1 ZINC000072344031 173047526 /nfs/dbraw/zinc/04/75/26/173047526.db2.gz KVQCXVKTVGYKSJ-JTQLQIEISA-N -1 3 220.272 1.589 40 0 BDABHM COc1cc2c(cc1O)[C@H](CC(=O)[O-])NCC2 ZINC000022011253 175023461 /nfs/dbraw/zinc/02/34/61/175023461.db2.gz BEFONHIUMKTHKT-VIFPVBQESA-N -1 3 237.255 1.062 40 0 BDABHM COc1ccc(-c2nc([O-])c(C)c(=O)o2)cc1 ZINC000016265009 175039685 /nfs/dbraw/zinc/03/96/85/175039685.db2.gz SFPATALDAWTTJL-UHFFFAOYSA-N -1 3 233.223 1.724 40 0 BDABHM COc1ccc([C@H](N)C(=O)[O-])c(C)c1C ZINC000003676840 175190858 /nfs/dbraw/zinc/19/08/58/175190858.db2.gz MFFTXRFZUSPIIQ-JTQLQIEISA-N -1 3 209.245 1.396 40 0 BDABHM 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CCNC(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225973477 170102814 /nfs/dbraw/zinc/10/28/14/170102814.db2.gz CACJRGGTNFPXDI-UHFFFAOYSA-N -1 3 223.663 1.966 40 0 BDABHM CCOC(=O)[C@]([O-])(c1cccnc1)C(F)(F)F ZINC000075929907 170286082 /nfs/dbraw/zinc/28/60/82/170286082.db2.gz OMJRVVTUVGMDLX-SECBINFHSA-N -1 3 249.188 1.395 40 0 BDABHM CCOC(=O)c1n[n-]c(OC)c1Cl ZINC000096509291 170287887 /nfs/dbraw/zinc/28/78/87/170287887.db2.gz AMVNYVWQHNGJDZ-UHFFFAOYSA-N -1 3 204.613 1.248 40 0 BDABHM CCOC(=O)c1[n-]nc(OC)c1Cl ZINC000096509291 170287888 /nfs/dbraw/zinc/28/78/88/170287888.db2.gz AMVNYVWQHNGJDZ-UHFFFAOYSA-N -1 3 204.613 1.248 40 0 BDABHM CCOC(=O)c1n[n-]c2c1cccc2OC ZINC000035569403 170306266 /nfs/dbraw/zinc/30/62/66/170306266.db2.gz ZFBHKJGLDLREGI-UHFFFAOYSA-N -1 3 220.228 1.748 40 0 BDABHM CN(C)[C@@](C)(C(=O)[O-])c1ccc(F)c(F)c1 ZINC000037357711 172531781 /nfs/dbraw/zinc/53/17/81/172531781.db2.gz HWTXKPNKGZMTDL-LLVKDONJSA-N -1 3 229.226 1.826 40 0 BDABHM CN1C[C@H](C(=O)[O-])[C@H](c2cccc(F)c2)C1 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COc1cc(F)c(-c2cnc[n-]c2=O)c(F)c1 ZINC000096312683 343669897 /nfs/dbraw/zinc/66/98/97/343669897.db2.gz WRUMKWWORNJIMU-UHFFFAOYSA-N -1 3 238.193 1.724 40 0 BDABHM CCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)OC)N1 ZINC000000248773 345422443 /nfs/dbraw/zinc/42/24/43/345422443.db2.gz BLFSAEYTQHBBBJ-ZETCQYMHSA-N -1 3 240.181 1.475 40 0 BDABHM CSc1ccc([C@@H]2NC(=O)[N-]C2=O)cc1 ZINC000001667943 346463089 /nfs/dbraw/zinc/46/30/89/346463089.db2.gz RHYROIXFHZRBBK-QMMMGPOBSA-N -1 3 222.269 1.289 40 0 BDABHM COc1cc(C(=S)N(C)C)cc(OC)c1[O-] ZINC000009188228 346714898 /nfs/dbraw/zinc/71/48/98/346714898.db2.gz WNQFMTYINJQMMA-UHFFFAOYSA-N -1 3 241.312 1.647 40 0 BDABHM Cc1cccc(Nc2cc(=O)[n-]c(=O)[nH]2)c1C ZINC000000262567 179158498 /nfs/dbraw/zinc/15/84/98/179158498.db2.gz KERORBSHJQVAQD-UHFFFAOYSA-N -1 3 231.255 1.424 40 0 BDABHM N[C@@H](C(=O)[O-])c1cnc2ccccc2c1 ZINC000004204128 363183763 /nfs/dbraw/zinc/18/37/63/363183763.db2.gz AXYJMUJCXQQBRU-SNVBAGLBSA-N -1 3 202.213 1.319 40 0 BDABHM 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