smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCOc1c(Cl)cc(C=C2SC(=S)[N-]C2=O)cc1Cl ZINC000408531071 257898147 /nfs/dbraw/zinc/89/81/47/257898147.db2.gz NWEISVHBNCHSIY-POHAHGRESA-N -1 1 344.244 3.494 40 30 EGEBMM CCOC(=O)N=C([N-]C(=O)OCC)c1ccccc1Br ZINC000005717069 452897353 /nfs/dbraw/zinc/89/73/53/452897353.db2.gz BUMMIZWRAGQXHY-UHFFFAOYSA-N -1 1 343.177 3.098 40 30 EGEBMM Cc1cc(C)nc(C(C#N)=C([O-])c2cccc(OC(F)(F)F)c2)n1 ZINC000121490918 454441897 /nfs/dbraw/zinc/44/18/97/454441897.db2.gz QIUTVSVNTJPMKS-CYBMUJFWSA-N -1 1 335.285 3.482 40 30 EGEBMM O=C1Nc2ccccc2[C@]1(O)C/C(=N\[O-])c1ccc2ccccc2c1 ZINC000104286096 204102860 /nfs/dbraw/zinc/10/28/60/204102860.db2.gz JZWCJJYBAYUZIP-FCKILEINSA-N -1 1 332.359 3.248 40 30 EGEBMM C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)n[n-]c1=S ZINC000006073555 205793185 /nfs/dbraw/zinc/79/31/85/205793185.db2.gz MTRXHLUUAXRLGL-UHFFFAOYSA-N -1 1 343.239 3.363 40 30 EGEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OCC)cc2)c1 ZINC000302764701 456393962 /nfs/dbraw/zinc/39/39/62/456393962.db2.gz AQCQEVWLKDHSPK-UHFFFAOYSA-N -1 1 333.409 3.451 40 30 EGEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(C)c2)c1 ZINC000302767637 456394235 /nfs/dbraw/zinc/39/42/35/456394235.db2.gz NTKOFJSRBCONPI-UHFFFAOYSA-N -1 1 333.409 3.369 40 30 EGEBMM CSc1nc(C([O-])=C(C#N)c2nc(C)cs2)c2ccccn12 ZINC000076763769 202389105 /nfs/dbraw/zinc/38/91/05/202389105.db2.gz WPUNEKFEMHTNTG-JTQLQIEISA-N -1 1 328.422 3.311 40 30 EGEBMM N#Cc1ccccc1COc1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000113833911 454936006 /nfs/dbraw/zinc/93/60/06/454936006.db2.gz QRHCDZTXJWPXOH-CXUHLZMHSA-N -1 1 336.372 3.461 40 30 EGEBMM CCn1c2ccccc2nc1NN=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000408692700 457585542 /nfs/dbraw/zinc/58/55/42/457585542.db2.gz SJLOGUDXJBVPFG-LICLKQGHSA-N -1 1 325.328 3.116 40 30 EGEBMM Cc1cc(=O)[n-]c(NN=Cc2cccc(OCc3ccccc3)c2)n1 ZINC000031667483 202208079 /nfs/dbraw/zinc/20/80/79/202208079.db2.gz WOZRUJSFTFVTTJ-NDENLUEZSA-N -1 1 334.379 3.103 40 30 EGEBMM CCOC(=O)C1=C(NC(=O)[C@H]2CCCO2)[N-]c2ccccc2N=C1C ZINC000069341502 202273869 /nfs/dbraw/zinc/27/38/69/202273869.db2.gz SCBMCAFINFCVDK-CQSZACIVSA-N -1 1 343.383 3.115 40 30 EGEBMM C=CC(C)(C)N1C(=O)C(=C(C)[O-])C(=O)[C@@H]1Cc1c[nH]c2ccccc12 ZINC000104247602 204102222 /nfs/dbraw/zinc/10/22/22/204102222.db2.gz GFYLTEZAERBSRX-INIZCTEOSA-N -1 1 338.407 3.287 40 30 EGEBMM C=CC(C)(C)N1C(=O)C(=C(C)[O-])C(=O)[C@H]1Cc1c[nH]c2ccccc12 ZINC000008655793 453219232 /nfs/dbraw/zinc/21/92/32/453219232.db2.gz GFYLTEZAERBSRX-MRXNPFEDSA-N -1 1 338.407 3.287 40 30 EGEBMM O=C(Nc1ccccc1Cl)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000026330565 304008918 /nfs/dbraw/zinc/00/89/18/304008918.db2.gz SFNBZQYRWSJFAQ-UHFFFAOYSA-N -1 1 327.723 3.170 40 30 EGEBMM CC[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1C#N)c1nccs1 ZINC000095432854 218374606 /nfs/dbraw/zinc/37/46/06/218374606.db2.gz VBEWLTIHBJPCHM-NSHDSACASA-N -1 1 341.845 3.098 40 30 EGEBMM Oc1c(Cl)cccc1C=NNc1nnc2c3ccccc3nc-2[n-]1 ZINC000003897902 452787925 /nfs/dbraw/zinc/78/79/25/452787925.db2.gz DJWLALOGGAGRSF-QGMBQPNBSA-N -1 1 338.758 3.311 40 30 EGEBMM O=c1[nH]c2ccc(/N=C\c3c([O-])ccc4cc([N+](=O)[O-])ccc43)cc2[nH]1 ZINC000005670454 296525054 /nfs/dbraw/zinc/52/50/54/296525054.db2.gz PYPAOZFNJXCCMU-OCKHKDLRSA-N -1 1 348.318 3.374 40 30 EGEBMM C=CCOc1c(Cl)cc(CNn2c(C)n[n-]c2=S)cc1OC ZINC000007541562 453086107 /nfs/dbraw/zinc/08/61/07/453086107.db2.gz VHOKFGVJKHJFQJ-UHFFFAOYSA-N -1 1 340.836 3.220 40 30 EGEBMM COc1ccccc1C([O-])=Cc1nc2ccc(Cl)cc2[nH]c1=O ZINC000016228365 453597996 /nfs/dbraw/zinc/59/79/96/453597996.db2.gz BKLPGLOGMCVECU-ZROIWOOFSA-N -1 1 328.755 3.479 40 30 EGEBMM Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H](C)CCc2ccccc2)cc1 ZINC000003241823 525482349 /nfs/dbraw/zinc/48/23/49/525482349.db2.gz YYJQQLJYQGUMHN-OAHLLOKOSA-N -1 1 346.452 3.209 40 30 EGEBMM Cc1ccc(S(=O)(=O)N=C([O-])N[C@H](C)CCc2ccccc2)cc1 ZINC000003241823 525482354 /nfs/dbraw/zinc/48/23/54/525482354.db2.gz YYJQQLJYQGUMHN-OAHLLOKOSA-N -1 1 346.452 3.209 40 30 EGEBMM COc1ccccc1C1C=C([O-])C(c2nc3ccccc3[nH]2)C(O)=C1 ZINC000009287735 211061708 /nfs/dbraw/zinc/06/17/08/211061708.db2.gz CNVGHDHCHNCYIK-UHFFFAOYSA-N -1 1 334.375 3.460 40 30 EGEBMM Cc1cc(=O)[n-]c(NN=Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000005612004 452888881 /nfs/dbraw/zinc/88/88/81/452888881.db2.gz NRVYORBMWHVAIV-UDWIEESQSA-N -1 1 334.379 3.103 40 30 EGEBMM O=c1[nH]c2cc(Cl)ccc2nc1C=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000104238105 219364692 /nfs/dbraw/zinc/36/46/92/219364692.db2.gz YTAWDLWEQLDYOM-RIYZIHGNSA-N -1 1 343.726 3.379 40 30 EGEBMM CCOC(=O)C1=C(NC(=O)[C@@H]2CCCO2)[N-]c2ccccc2N=C1C ZINC000069341499 215381025 /nfs/dbraw/zinc/38/10/25/215381025.db2.gz SCBMCAFINFCVDK-AWEZNQCLSA-N -1 1 343.383 3.115 40 30 EGEBMM CCCCCCOc1ccc(C=NNc2nc(C)cc(=O)[n-]2)cc1 ZINC000012562140 520104098 /nfs/dbraw/zinc/10/40/98/520104098.db2.gz UZSXBMKRWUUXRU-CPNJWEJPSA-N -1 1 328.416 3.483 40 30 EGEBMM Cc1c([N-]C(=O)OC(C)C)nn(-c2ccc(Cl)cc2)c(=O)c1C#N ZINC000005724107 452897199 /nfs/dbraw/zinc/89/71/99/452897199.db2.gz VDPTWUAIYKWPGM-UHFFFAOYSA-N -1 1 346.774 3.023 40 30 EGEBMM C=CCNC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000010364013 453288175 /nfs/dbraw/zinc/28/81/75/453288175.db2.gz TXCHDCDDVREJON-UHFFFAOYSA-N -1 1 344.436 3.020 40 30 EGEBMM O=C([O-])COc1ccc(C(=O)/C=C/c2cc3ccccc3o2)c(O)c1 ZINC000005669469 527617806 /nfs/dbraw/zinc/61/78/06/527617806.db2.gz BBEZUHJQOQCINV-SOFGYWHQSA-N -1 1 338.315 3.498 40 30 EGEBMM CNC(=O)CCCCC(=O)N=c1cc(-c2cc(C)ccc2F)[n-][nH]1 ZINC000330031880 258003095 /nfs/dbraw/zinc/00/30/95/258003095.db2.gz FJHUJINULLIIKV-UHFFFAOYSA-N -1 1 332.379 3.031 40 30 EGEBMM CC(C)OCc1cccc(S(=O)(=O)[N-]c2cccc(C#N)c2)c1 ZINC000072265400 216087111 /nfs/dbraw/zinc/08/71/11/216087111.db2.gz AKXDQNIDRFUMCM-UHFFFAOYSA-N -1 1 330.409 3.284 40 30 EGEBMM CC([O-])=C(N=Nc1ccccc1Cl)S(=O)(=O)c1ccccc1 ZINC000016138739 453595547 /nfs/dbraw/zinc/59/55/47/453595547.db2.gz BQSPWEPYIHTKCX-OBGWFSINSA-N -1 1 336.800 3.128 40 30 EGEBMM Cc1cc(=O)[n-]c(NN=Cc2ccc(OCc3ccccc3)cc2)n1 ZINC000031667485 453851672 /nfs/dbraw/zinc/85/16/72/453851672.db2.gz NRVYORBMWHVAIV-NDENLUEZSA-N -1 1 334.379 3.103 40 30 EGEBMM CSc1nc(C([O-])=C(C#N)c2nc(C)cs2)c2ccccn12 ZINC000076763773 454034747 /nfs/dbraw/zinc/03/47/47/454034747.db2.gz WPUNEKFEMHTNTG-SNVBAGLBSA-N -1 1 328.422 3.311 40 30 EGEBMM COc1ccc(/C=C/C(=O)c2c([O-])cc(OC)c(OC)c2OC)cc1 ZINC000006404152 452940423 /nfs/dbraw/zinc/94/04/23/452940423.db2.gz FRISOFZUHCOQEC-JXMROGBWSA-N -1 1 344.363 3.323 40 30 biogenic,in-vitro EGEBMM [O-]c1ccc(/C=N/c2ccc(O)cc2)cc1I ZINC000408905558 457590053 /nfs/dbraw/zinc/59/00/53/457590053.db2.gz ZGJBCZZWWMQXEL-OVCLIPMQSA-N -1 1 339.132 3.453 40 30 EGEBMM CCN(CC)c1ccc(N=C2CC(C(N)=O)=C([O-])c3ccccc32)cc1 ZINC000100998471 219113437 /nfs/dbraw/zinc/11/34/37/219113437.db2.gz ZSJITOYWEZBMKI-GREXYARLSA-N -1 1 349.434 3.342 40 30 EGEBMM NC(=O)Cn1cc(/C=N\c2ccc(Cl)cc2[O-])c2ccccc21 ZINC000409385063 457598562 /nfs/dbraw/zinc/59/85/62/457598562.db2.gz INBBURWYXRHOCS-ZBKNUEDVSA-N -1 1 327.771 3.236 40 30 EGEBMM CC[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1C#N)c1nccs1 ZINC000095432855 218375089 /nfs/dbraw/zinc/37/50/89/218375089.db2.gz VBEWLTIHBJPCHM-LLVKDONJSA-N -1 1 341.845 3.098 40 30 EGEBMM CCOc1ccc(Br)c(/C=N/c2ncccc2[O-])c1O ZINC000003191511 452748338 /nfs/dbraw/zinc/74/83/38/452748338.db2.gz OENPLOGHVHWQKM-CAOOACKPSA-N -1 1 337.173 3.405 40 30 EGEBMM Cn1c2ccccc2nc1NN=Cc1ccc([O-])c(Br)c1 ZINC000007343317 453062068 /nfs/dbraw/zinc/06/20/68/453062068.db2.gz QQHWEAXLKMMDGQ-RQZCQDPDSA-N -1 1 345.200 3.487 40 30 EGEBMM CC(=O)C(=N[N-]c1cc(Cl)ccc1Cl)C(=O)C(F)(F)F ZINC000013408114 453462277 /nfs/dbraw/zinc/46/22/77/453462277.db2.gz MKGQRRXMQANXOD-GIJQJNRQSA-N -1 1 327.089 3.482 40 30 EGEBMM O=[P@]([O-])(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103624341 219317762 /nfs/dbraw/zinc/31/77/62/219317762.db2.gz FGHHNAZKTIELTK-UHFFFAOYSA-N -1 1 328.067 3.022 40 30 EGEBMM CCOC(=O)N=C([N-]C(=O)OCC)c1cccc(Br)c1 ZINC000005717053 210523105 /nfs/dbraw/zinc/52/31/05/210523105.db2.gz JWAPJAKJGAMGCE-UHFFFAOYSA-N -1 1 343.177 3.098 40 30 EGEBMM C=CCc1cc(S(=O)(=O)c2ccc(O)c(CC=C)c2)ccc1[O-] ZINC000000358954 452570742 /nfs/dbraw/zinc/57/07/42/452570742.db2.gz MTMKZABGIQJAEX-UHFFFAOYSA-N -1 1 330.405 3.388 40 30 EGEBMM CCOc1cc(C=NN=c2[nH]c3ccccc3[nH]2)cc([N+](=O)[O-])c1[O-] ZINC000409043435 457592112 /nfs/dbraw/zinc/59/21/12/457592112.db2.gz FGOKZSKJHKTGCM-RQZCQDPDSA-N -1 1 341.327 3.021 40 30 EGEBMM CCCCNC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccccc1 ZINC000036394562 213097409 /nfs/dbraw/zinc/09/74/09/213097409.db2.gz YWWNAIIJUNAUOU-UHFFFAOYSA-N -1 1 332.425 3.346 40 30 EGEBMM CCCCNC([O-])=NS(=O)(=O)c1ccccc1-c1ccccc1 ZINC000036394562 213097412 /nfs/dbraw/zinc/09/74/12/213097412.db2.gz YWWNAIIJUNAUOU-UHFFFAOYSA-N -1 1 332.425 3.346 40 30 EGEBMM C=CCCC(=O)Nc1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000059520246 454260082 /nfs/dbraw/zinc/26/00/82/454260082.db2.gz PXRSVJHYDHIKQR-UHFFFAOYSA-N -1 1 330.409 3.392 40 30 EGEBMM C=CCNC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC000006416161 518934812 /nfs/dbraw/zinc/93/48/12/518934812.db2.gz UZTXSEHXHHWXCT-UHFFFAOYSA-N -1 1 344.436 3.020 40 30 EGEBMM O=[N+]([O-])c1ccc(NN=Cc2cc(Cl)cc(Cl)c2[O-])nc1 ZINC000012339648 453356718 /nfs/dbraw/zinc/35/67/18/453356718.db2.gz SKTFXOYRLQSRAW-BNCCVWRVSA-N -1 1 327.127 3.448 40 30 EGEBMM O=c1[nH]c2cc(Cl)ccc2nc1C=C([O-])c1cccc([N+](=O)[O-])c1 ZINC000104238093 219364352 /nfs/dbraw/zinc/36/43/52/219364352.db2.gz VCTRGXZBKDGEMB-RIYZIHGNSA-N -1 1 343.726 3.379 40 30 EGEBMM O=c1[nH]c2cc(Cl)ccc2nc1C=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000104238101 219364470 /nfs/dbraw/zinc/36/44/70/219364470.db2.gz YTAWDLWEQLDYOM-ZSOIEALJSA-N -1 1 343.726 3.379 40 30 EGEBMM COc1ccccc1CN/N=C/c1ccc([O-])c(Br)c1 ZINC000020761283 453668819 /nfs/dbraw/zinc/66/88/19/453668819.db2.gz YPWKMIAQGHNGDA-RQZCQDPDSA-N -1 1 335.201 3.287 40 30 EGEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(F)c2)c1 ZINC000042645561 454017823 /nfs/dbraw/zinc/01/78/23/454017823.db2.gz XGCMNXXKUBAGME-UHFFFAOYSA-N -1 1 337.372 3.200 40 30 EGEBMM N#CC(C(=O)Nc1ccccc1)=C([O-])c1coc(Br)c1 ZINC000128203066 455034910 /nfs/dbraw/zinc/03/49/10/455034910.db2.gz QJVZVMXHFLNXNX-NSHDSACASA-N -1 1 333.141 3.003 40 30 EGEBMM C=CCc1cc(C=C2SC(=S)[N-]C2=O)cc(OCC)c1OC ZINC000409344614 457597134 /nfs/dbraw/zinc/59/71/34/457597134.db2.gz HOEUAIMDQJBIFM-LCYFTJDESA-N -1 1 335.450 3.311 40 30 EGEBMM C=CCNC(=O)c1cccc([N-]S(=O)(=O)c2ccc(C)cc2)c1C ZINC000010356911 453287539 /nfs/dbraw/zinc/28/75/39/453287539.db2.gz MLFZRRPXNPOLKQ-UHFFFAOYSA-N -1 1 344.436 3.020 40 30 EGEBMM O=c1[nH]c2c(cc(Cl)cc2[N+](=O)[O-])nc1C=C([O-])c1ccccc1 ZINC000013212135 453454475 /nfs/dbraw/zinc/45/44/75/453454475.db2.gz SCXHYMIVFCTSFV-XYOKQWHBSA-N -1 1 343.726 3.379 40 30 EGEBMM Cn1c2ccccc2nc1C(C#N)=C([O-])c1cc(-c2ccccc2)[nH]n1 ZINC000122197390 454513443 /nfs/dbraw/zinc/51/34/43/454513443.db2.gz SOQUOSWPLFGWRD-CQSZACIVSA-N -1 1 341.374 3.453 40 30 EGEBMM O=[N+]([O-])c1ccc(N=NCc2ccc([O-])c(Cl)c2)c([N+](=O)[O-])c1 ZINC000408942950 457589575 /nfs/dbraw/zinc/58/95/75/457589575.db2.gz RFZDFVBYVBCAHU-CHHVJCJISA-N -1 1 336.691 3.308 40 30 EGEBMM Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/[O-])cc2Cl)cc1 ZINC000408947136 457589971 /nfs/dbraw/zinc/58/99/71/457589971.db2.gz ZPSJSBGMRQUUMW-CXUHLZMHSA-N -1 1 325.773 3.224 40 30 EGEBMM C=CCNC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000005985583 452916063 /nfs/dbraw/zinc/91/60/63/452916063.db2.gz HQVRXQNZXRFTQX-UHFFFAOYSA-N -1 1 344.436 3.020 40 30 EGEBMM Cc1ccc(C([O-])=C(C#N)c2nnnn2-c2ccc(Cl)cc2)cc1 ZINC000016291742 453599852 /nfs/dbraw/zinc/59/98/52/453599852.db2.gz KYIJYWGLKXLYTH-HNNXBMFYSA-N -1 1 337.770 3.114 40 30 EGEBMM C=CCN1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)C(=O)[N-]C1=S ZINC000223508022 456057401 /nfs/dbraw/zinc/05/74/01/456057401.db2.gz DTTVBMHBQKOBAC-GHRIWEEISA-N -1 1 348.427 3.166 40 30 EGEBMM O=C1Nc2ccccc2[C@]1(O)C/C(=N/[O-])c1ccc2ccccc2c1 ZINC000006576594 452956682 /nfs/dbraw/zinc/95/66/82/452956682.db2.gz JZWCJJYBAYUZIP-AFHODHPKSA-N -1 1 332.359 3.248 40 30 EGEBMM O=C1ON=C(c2ccccc2)/C1=C/c1ccc([O-])c(Br)c1 ZINC000409079559 457593505 /nfs/dbraw/zinc/59/35/05/457593505.db2.gz KYETWTKFKTXXDL-WQLSENKSSA-N -1 1 344.164 3.499 40 30 EGEBMM C[C@@H](NC(=O)c1c(F)ccc([O-])c1F)c1nc(C(C)(C)C)no1 ZINC000330881688 457098779 /nfs/dbraw/zinc/09/87/79/457098779.db2.gz ZNEMVGCLLKAJDB-SSDOTTSWSA-N -1 1 325.315 3.417 40 30 EGEBMM COc1cc(OC)c(C(=O)/C=C/c2ccccc2O)c([O-])c1OC ZINC000004691813 522788543 /nfs/dbraw/zinc/78/85/43/522788543.db2.gz NOXIUTJZGRBUFK-CMDGGOBGSA-N -1 1 330.336 3.020 40 30 EGEBMM O=C1Nc2ccccc2[C@@]1(O)C/C(=N/[O-])c1ccc2ccccc2c1 ZINC000006576593 452956505 /nfs/dbraw/zinc/95/65/05/452956505.db2.gz JZWCJJYBAYUZIP-XLIXHQMESA-N -1 1 332.359 3.248 40 30 EGEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000052410874 454671661 /nfs/dbraw/zinc/67/16/61/454671661.db2.gz JKHGHZFWEATDFC-UHFFFAOYSA-N -1 1 346.408 3.011 40 30 EGEBMM COc1ccc(/C=C/C(=O)c2c([O-])c(OC)c(OC)cc2OC)cc1 ZINC000004691814 210248774 /nfs/dbraw/zinc/24/87/74/210248774.db2.gz MAOWYEHMWILRMH-JXMROGBWSA-N -1 1 344.363 3.323 40 30 EGEBMM O=c1[nH]c2c(cc(Cl)cc2[N+](=O)[O-])nc1C=C([O-])c1ccccc1 ZINC000104238003 219364624 /nfs/dbraw/zinc/36/46/24/219364624.db2.gz SCXHYMIVFCTSFV-WQLSENKSSA-N -1 1 343.726 3.379 40 30 EGEBMM CCOc1ccc(S(=O)(=O)[N-]c2cccc(C#N)c2)cc1Cl ZINC000074935404 454661775 /nfs/dbraw/zinc/66/17/75/454661775.db2.gz BJTALCIBSRHYKG-UHFFFAOYSA-N -1 1 336.800 3.411 40 30 EGEBMM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1 ZINC000007053718 453023281 /nfs/dbraw/zinc/02/32/81/453023281.db2.gz YNWBTLPCUJWQIQ-UHFFFAOYSA-N -1 1 326.299 3.378 40 30 EGEBMM N#CCCN(Cc1ccco1)C(=O)c1ccc(Br)c([O-])c1 ZINC000097235354 454428530 /nfs/dbraw/zinc/42/85/30/454428530.db2.gz YKFJXVVPCBNQNM-UHFFFAOYSA-N -1 1 349.184 3.304 40 30 EGEBMM Cn1c2ccccc2nc1C(C#N)=C([O-])c1cc(-c2ccccc2)[nH]n1 ZINC000122197196 454513078 /nfs/dbraw/zinc/51/30/78/454513078.db2.gz SOQUOSWPLFGWRD-AWEZNQCLSA-N -1 1 341.374 3.453 40 30 EGEBMM Cc1ccc(C([O-])=C(C#N)c2nnnn2-c2ccc(Cl)cc2)cc1 ZINC000016291740 453600061 /nfs/dbraw/zinc/60/00/61/453600061.db2.gz KYIJYWGLKXLYTH-OAHLLOKOSA-N -1 1 337.770 3.114 40 30 EGEBMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(CC)cc1)CC(=O)N2 ZINC000004944182 452826916 /nfs/dbraw/zinc/82/69/16/452826916.db2.gz WOMPKAAAFVSESM-ZDUSSCGKSA-N -1 1 341.436 3.085 40 30 EGEBMM CC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)c(C#N)c2)c1 ZINC000010514825 453294143 /nfs/dbraw/zinc/29/41/43/453294143.db2.gz OBSUCHMDOTUHGH-UHFFFAOYSA-N -1 1 334.784 3.215 40 30 EGEBMM C#CCOc1c(Br)cc(Br)cc1/C=N/[O-] ZINC000409042096 457591841 /nfs/dbraw/zinc/59/18/41/457591841.db2.gz BIZUKUKNPCYPDO-AWNIVKPZSA-N -1 1 332.979 3.032 40 30 EGEBMM N#CC(C(=O)Nc1ccccc1)=C([O-])c1coc(Br)c1 ZINC000128203310 455034876 /nfs/dbraw/zinc/03/48/76/455034876.db2.gz QJVZVMXHFLNXNX-LLVKDONJSA-N -1 1 333.141 3.003 40 30 EGEBMM N#CCc1ccc(NC(=O)c2cc(Br)ccc2[O-])cc1 ZINC000028435282 453823577 /nfs/dbraw/zinc/82/35/77/453823577.db2.gz YOJODACUFXTHFK-UHFFFAOYSA-N -1 1 331.169 3.473 40 30 EGEBMM Cc1ccc(S(=O)(=O)[N-]C(=O)N2c3ccccc3C[C@@H]2C)cc1 ZINC000003257563 452753893 /nfs/dbraw/zinc/75/38/93/452753893.db2.gz FVCJBYRHCZRCPT-ZDUSSCGKSA-N -1 1 330.409 3.049 40 30 EGEBMM Cc1ccc(S(=O)(=O)N=C([O-])N2c3ccccc3C[C@@H]2C)cc1 ZINC000003257563 452753900 /nfs/dbraw/zinc/75/39/00/452753900.db2.gz FVCJBYRHCZRCPT-ZDUSSCGKSA-N -1 1 330.409 3.049 40 30 EGEBMM Cc1cccn2c(=O)c(/C=N/[O-])c(SCc3ccccc3)nc12 ZINC000002675017 452714798 /nfs/dbraw/zinc/71/47/98/452714798.db2.gz FPFHPQPVTHRXMW-VCHYOVAHSA-N -1 1 325.393 3.103 40 30 EGEBMM CCCCCCCCC1(CCc2ccncc2)C(=O)[N-]C(=O)NC1=O ZINC000103593912 454563505 /nfs/dbraw/zinc/56/35/05/454563505.db2.gz FTGZNXMRWGUIBS-UHFFFAOYSA-N -1 1 345.443 3.117 40 30 EGEBMM COc1ccc(C(=O)Oc2c(Cl)cc(/C=N\[O-])cc2OC)cc1 ZINC000216782578 536781750 /nfs/dbraw/zinc/78/17/50/536781750.db2.gz CZRAYZQRGWWPJZ-NVMNQCDNSA-N -1 1 335.743 3.385 40 30 EGEBMM C=CCNC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000006235042 452927058 /nfs/dbraw/zinc/92/70/58/452927058.db2.gz BSEHPMIENVSOBT-UHFFFAOYSA-N -1 1 344.436 3.020 40 30 EGEBMM O=[N+]([O-])c1cccc(C=NN=c2[nH]c3ccc(Cl)cc3[nH]2)c1[O-] ZINC000036022211 453925169 /nfs/dbraw/zinc/92/51/69/453925169.db2.gz HOSCAHUORQTKJZ-APSNUPSMSA-N -1 1 331.719 3.276 40 30 EGEBMM O=[N+]([O-])c1cccc(C=NNc2nc3ccc(Cl)cc3[nH]2)c1[O-] ZINC000036022211 453925173 /nfs/dbraw/zinc/92/51/73/453925173.db2.gz HOSCAHUORQTKJZ-APSNUPSMSA-N -1 1 331.719 3.276 40 30 EGEBMM Cc1cc(N2CCC(C(=O)c3ccc([O-])cc3)CC2)c(C#N)c(C)n1 ZINC000096484219 454366380 /nfs/dbraw/zinc/36/63/80/454366380.db2.gz YVCWBYVJCSGENX-UHFFFAOYSA-N -1 1 335.407 3.375 40 30 EGEBMM C=CCNC(=O)c1cccc([N-]S(=O)(=O)c2cc(C)ccc2C)c1 ZINC000007131044 518938403 /nfs/dbraw/zinc/93/84/03/518938403.db2.gz HJGYBWWGJRWDMZ-UHFFFAOYSA-N -1 1 344.436 3.020 40 30 EGEBMM Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000408741931 257889596 /nfs/dbraw/zinc/88/95/96/257889596.db2.gz STLNRBDKWBWHQG-YFEUJDIGSA-N -1 1 338.323 3.042 40 30 EGEBMM Cc1cc(C)nc(C(C#N)=C([O-])c2cccc(OC(F)(F)F)c2)n1 ZINC000121490799 454441981 /nfs/dbraw/zinc/44/19/81/454441981.db2.gz QIUTVSVNTJPMKS-ZDUSSCGKSA-N -1 1 335.285 3.482 40 30 EGEBMM N#Cc1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000006270365 452929337 /nfs/dbraw/zinc/92/93/37/452929337.db2.gz OMFHWJASNTWTLB-UHFFFAOYSA-N -1 1 337.198 3.122 40 30 EGEBMM N#Cc1ccc(OC2CCN(C(=O)c3cc(F)ccc3[O-])CC2)cc1 ZINC000080024393 217273286 /nfs/dbraw/zinc/27/32/86/217273286.db2.gz PGRJSCCHVVGRNM-UHFFFAOYSA-N -1 1 340.354 3.087 40 30 EGEBMM Cc1ccc([N-]S(=O)(=O)c2ccc(CC#N)cc2)c2cccnc12 ZINC000225465504 456085275 /nfs/dbraw/zinc/08/52/75/456085275.db2.gz PWXGAYWJZYXLCQ-UHFFFAOYSA-N -1 1 337.404 3.410 40 30 EGEBMM [O-]c1ccc(C=NN2C(=S)N=NC2c2ccccc2)cc1Cl ZINC000409059540 457592325 /nfs/dbraw/zinc/59/23/25/457592325.db2.gz RZJHPESUJVLRGG-RQZCQDPDSA-N -1 1 330.800 3.475 40 30 EGEBMM CCCCc1c(C)nc(NN=C(C)c2ccc([N+](=O)[O-])cc2)[n-]c1=O ZINC000013548627 453470052 /nfs/dbraw/zinc/47/00/52/453470052.db2.gz ZDLYJGXQTPZSLM-RGVLZGJSSA-N -1 1 343.387 3.165 40 30 EGEBMM COc1ccc(/C=C\C(=O)c2ccc(OC)c(OC)c2[O-])cc1OC ZINC000008618829 453219723 /nfs/dbraw/zinc/21/97/23/453219723.db2.gz BOYAGHNMYQPGKZ-YVMONPNESA-N -1 1 344.363 3.323 40 30 EGEBMM O=c1[nH]c2cc(Cl)ccc2nc1C=C([O-])c1cccc([N+](=O)[O-])c1 ZINC000018128961 453644517 /nfs/dbraw/zinc/64/45/17/453644517.db2.gz VCTRGXZBKDGEMB-ZSOIEALJSA-N -1 1 343.726 3.379 40 30 EGEBMM N=C1SC(=Cc2ccc(C(=O)[O-])cc2)C(O)=C1c1nccs1 ZINC000034805023 453921341 /nfs/dbraw/zinc/92/13/41/453921341.db2.gz LZSNLZBGGKYETD-YHXJBOQGSA-N -1 1 330.390 3.259 40 30 EGEBMM Cc1cc(=O)[n-]c(NN=Cc2cccc(OCc3ccccc3)c2)n1 ZINC000015587601 453578023 /nfs/dbraw/zinc/57/80/23/453578023.db2.gz WOZRUJSFTFVTTJ-UDWIEESQSA-N -1 1 334.379 3.103 40 30 EGEBMM C=CCN1C(=O)C(=Cc2ccc(N(CC)CC)cc2)C(=O)[N-]C1=S ZINC000000208533 452536442 /nfs/dbraw/zinc/53/64/42/452536442.db2.gz CLHOMIRRHFTDEW-NTCAYCPXSA-N -1 1 343.452 3.186 40 30 EGEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc(F)c(OC)c2)c1 ZINC000192670458 455666132 /nfs/dbraw/zinc/66/61/32/455666132.db2.gz SKIKWMXHNASFSA-UHFFFAOYSA-N -1 1 337.372 3.200 40 30 EGEBMM CCN(CC)c1ccc(N=C2CC(C(N)=O)=C([O-])c3ccccc32)cc1 ZINC000100998469 219113635 /nfs/dbraw/zinc/11/36/35/219113635.db2.gz ZSJITOYWEZBMKI-YBAYSFDISA-N -1 1 349.434 3.342 40 30 EGEBMM COc1ccc(/C=C\C(=O)c2c([O-])c(OC)c(OC)cc2OC)cc1 ZINC000008612909 453220579 /nfs/dbraw/zinc/22/05/79/453220579.db2.gz MAOWYEHMWILRMH-YFHOEESVSA-N -1 1 344.363 3.323 40 30 EGEBMM CCCCCCCCCCCCC1(CCO)C(=O)[N-]C(=O)NC1=O ZINC000104055196 454572377 /nfs/dbraw/zinc/57/23/77/454572377.db2.gz IQTNBYHDAQIYEE-UHFFFAOYSA-N -1 1 340.464 3.032 40 30 EGEBMM COc1cc(OC)c(C(=O)/C=C\c2ccccc2O)c([O-])c1OC ZINC000017148434 453630311 /nfs/dbraw/zinc/63/03/11/453630311.db2.gz NOXIUTJZGRBUFK-HJWRWDBZSA-N -1 1 330.336 3.020 40 30 EGEBMM O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C=C([O-])c1ccc(Cl)cc1 ZINC000017783612 453637259 /nfs/dbraw/zinc/63/72/59/453637259.db2.gz GDHOWAFRTVZYJV-RIYZIHGNSA-N -1 1 343.726 3.379 40 30 EGEBMM N#CCCN(Cc1cccnc1)C(=O)c1ccc(C(F)(F)F)cc1[O-] ZINC000182023626 455419550 /nfs/dbraw/zinc/41/95/50/455419550.db2.gz FDPGQZRQNWXASG-UHFFFAOYSA-N -1 1 349.312 3.362 40 30 EGEBMM C=CCn1c(=S)[n-]nc1COc1cccc(Br)c1 ZINC000026468955 258005553 /nfs/dbraw/zinc/00/55/53/258005553.db2.gz WRRGEJNMGMAJPF-UHFFFAOYSA-N -1 1 326.219 3.468 40 30 EGEBMM CSc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001738945 546507420 /nfs/dbraw/zinc/50/74/20/546507420.db2.gz JSYZNFRPOXAKFF-UHFFFAOYSA-N -1 1 336.438 3.432 40 30 EGEBMM CSc1ccc(NC([O-])=NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001738945 546507422 /nfs/dbraw/zinc/50/74/22/546507422.db2.gz JSYZNFRPOXAKFF-UHFFFAOYSA-N -1 1 336.438 3.432 40 30 EGEBMM C#CCOc1ccc2ccccc2c1C=C1SC(=S)[N-]C1=O ZINC000408809108 457589111 /nfs/dbraw/zinc/58/91/11/457589111.db2.gz HYHHQTNGPCQXTI-GDNBJRDFSA-N -1 1 325.414 3.341 40 30 EGEBMM Cc1cc(=O)[n-]c(NN=Cc2c[nH]c3ccc(Br)cc23)n1 ZINC000008619289 453220160 /nfs/dbraw/zinc/22/01/60/453220160.db2.gz IVAYROBZVBCMRT-IDUWFGFVSA-N -1 1 346.188 3.180 40 30 EGEBMM N#Cc1cccc([N-]S(=O)(=O)c2cccc(Br)c2)c1 ZINC000005126949 210394537 /nfs/dbraw/zinc/39/45/37/210394537.db2.gz WJBCLJCQDYIAFE-UHFFFAOYSA-N -1 1 337.198 3.122 40 30 EGEBMM Cc1nc(SCC(=O)[O-])c(C#N)c(C)c1CC(=O)c1ccccc1 ZINC000000033399 452493323 /nfs/dbraw/zinc/49/33/23/452493323.db2.gz OMKSCEZGTOGLLV-UHFFFAOYSA-N -1 1 340.404 3.172 40 30 EGEBMM O=C([O-])COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1 ZINC000005119804 210393609 /nfs/dbraw/zinc/39/36/09/210393609.db2.gz NXVWNCHVHYSKHH-IFRROFPPSA-N -1 1 339.273 3.010 40 30 EGEBMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(CC)cc1)CC(=O)N2 ZINC000004944183 210334561 /nfs/dbraw/zinc/33/45/61/210334561.db2.gz WOMPKAAAFVSESM-CYBMUJFWSA-N -1 1 341.436 3.085 40 30 EGEBMM Cc1nc2ccc([N-]S(=O)(=O)c3ccc(C#N)cc3)cc2s1 ZINC000007505266 453082738 /nfs/dbraw/zinc/08/27/38/453082738.db2.gz SLXLNKOWOLADEQ-UHFFFAOYSA-N -1 1 329.406 3.277 40 30 EGEBMM N#Cc1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000007056128 453026474 /nfs/dbraw/zinc/02/64/74/453026474.db2.gz RIVAGNKMNJCAAJ-UHFFFAOYSA-N -1 1 326.299 3.378 40 30 EGEBMM C=CCOc1c(Cl)cc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000016195407 453597897 /nfs/dbraw/zinc/59/78/97/453597897.db2.gz JZSIFBYUZQXUKN-XFFZJAGNSA-N -1 1 341.841 3.402 40 30 EGEBMM N#CC(C(=O)Nc1ccccn1)=C([O-])c1cnc(-c2ccccc2)s1 ZINC000125243523 454806362 /nfs/dbraw/zinc/80/63/62/454806362.db2.gz AVVNVJYMGZFGGD-ZDUSSCGKSA-N -1 1 348.387 3.166 40 30 EGEBMM N#CC(C(=O)Nc1ccccn1)=C([O-])c1cnc(-c2ccccc2)s1 ZINC000125243322 454806731 /nfs/dbraw/zinc/80/67/31/454806731.db2.gz AVVNVJYMGZFGGD-CYBMUJFWSA-N -1 1 348.387 3.166 40 30 EGEBMM Cc1ccc(S(=O)(=O)[N-]C(=O)NCc2ccc(Cl)cc2)cc1 ZINC000002640238 452710231 /nfs/dbraw/zinc/71/02/31/452710231.db2.gz NSLLGKWFCGNVBD-UHFFFAOYSA-N -1 1 338.816 3.041 40 30 EGEBMM Cc1ccc(S(=O)(=O)N=C([O-])NCc2ccc(Cl)cc2)cc1 ZINC000002640238 452710237 /nfs/dbraw/zinc/71/02/37/452710237.db2.gz NSLLGKWFCGNVBD-UHFFFAOYSA-N -1 1 338.816 3.041 40 30 EGEBMM N#Cc1ccc([N-]S(=O)(=O)c2cccc(Br)c2)cc1 ZINC000006316403 452935265 /nfs/dbraw/zinc/93/52/65/452935265.db2.gz HPXJAUYAMXAUGK-UHFFFAOYSA-N -1 1 337.198 3.122 40 30 EGEBMM CCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1 ZINC000104664488 454594119 /nfs/dbraw/zinc/59/41/19/454594119.db2.gz NWNIDGQFUYPDSP-UHFFFAOYSA-N -1 1 346.452 3.361 40 30 EGEBMM CCCCCCCOc1ccc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1 ZINC000104664488 454594123 /nfs/dbraw/zinc/59/41/23/454594123.db2.gz NWNIDGQFUYPDSP-UHFFFAOYSA-N -1 1 346.452 3.361 40 30 EGEBMM CCCCCCCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000104664488 454594129 /nfs/dbraw/zinc/59/41/29/454594129.db2.gz NWNIDGQFUYPDSP-UHFFFAOYSA-N -1 1 346.452 3.361 40 30 EGEBMM C[C@H](NC(=O)c1c(F)ccc([O-])c1F)c1nc(C(C)(C)C)no1 ZINC000330881689 457099273 /nfs/dbraw/zinc/09/92/73/457099273.db2.gz ZNEMVGCLLKAJDB-ZETCQYMHSA-N -1 1 325.315 3.417 40 30 EGEBMM CCn1c2ccccc2[nH]c1=NN=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000408692193 457585635 /nfs/dbraw/zinc/58/56/35/457585635.db2.gz GTTNVWXRXMXMAP-LICLKQGHSA-N -1 1 325.328 3.116 40 30 EGEBMM O=C1Nc2ccccc2[C@@]1(O)C/C(=N\[O-])c1ccc2ccccc2c1 ZINC000104286090 219370565 /nfs/dbraw/zinc/37/05/65/219370565.db2.gz JZWCJJYBAYUZIP-WDWWVRLLSA-N -1 1 332.359 3.248 40 30 EGEBMM C=CCOc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000007363492 453064614 /nfs/dbraw/zinc/06/46/14/453064614.db2.gz CUJIBVDYMIMWIG-UHFFFAOYSA-N -1 1 348.380 3.269 40 30 EGEBMM N#Cc1cccc(S(=O)(=O)[N-]c2cc(Cl)c(N)c(Cl)c2)c1 ZINC000005336176 452860885 /nfs/dbraw/zinc/86/08/85/452860885.db2.gz GVBGYWJZRCMDPL-UHFFFAOYSA-N -1 1 342.207 3.248 40 30 EGEBMM COc1cc(OC)c(OC)cc1/C=C1/Oc2cc([O-])ccc2C1=O ZINC000033318777 453913944 /nfs/dbraw/zinc/91/39/44/453913944.db2.gz DQTMJIUNXVVYJR-REZTVBANSA-N -1 1 328.320 3.034 40 30 EGEBMM COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2[O-])cc1OC ZINC000004919547 523401587 /nfs/dbraw/zinc/40/15/87/523401587.db2.gz BOYAGHNMYQPGKZ-VMPITWQZSA-N -1 1 344.363 3.323 40 30 EGEBMM Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000408741930 457587878 /nfs/dbraw/zinc/58/78/78/457587878.db2.gz STLNRBDKWBWHQG-XKYMITNMSA-N -1 1 338.323 3.042 40 30 EGEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000042645546 519058415 /nfs/dbraw/zinc/05/84/15/519058415.db2.gz WNUMWRQMRDMZKU-UHFFFAOYSA-N -1 1 349.408 3.069 40 30 EGEBMM