smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-][n+]1c2[n-]c3ccccc3c2[n+]([O-])c2ccccc21 ZINC000001667009 355945246 /nfs/dbraw/zinc/94/52/46/355945246.db2.gz HCODANXBHARKGJ-UHFFFAOYSA-N -1 3 251.245 1.741 40 5 CDBBHM O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C(Cl)[N-]2 ZINC000095096755 280370272 /nfs/dbraw/zinc/37/02/72/280370272.db2.gz WNSZRAMJIPQQBJ-UHFFFAOYSA-N -1 3 261.646 1.304 40 5 CDBBHM C[C@@H]1CN(c2c(C(=O)[O-])cccc2[N+](=O)[O-])CCN1 ZINC000006733650 288255372 /nfs/dbraw/zinc/25/53/72/288255372.db2.gz KYYUCJDXASXGPX-MRVPVSSYSA-N -1 3 265.269 1.091 40 5 CDBBHM O=c1cc(NCc2cc([N+](=O)[O-])ccc2Cl)[nH]c(=O)[n-]1 ZINC000001750721 374372102 /nfs/dbraw/zinc/37/21/02/374372102.db2.gz NCGYGGUVTFVKHE-UHFFFAOYSA-N -1 3 296.670 1.237 40 5 CDBBHM CC(C)(C)NC(=S)NN=c1[n-]cccc1[N+](=O)[O-] ZINC000408588019 359978651 /nfs/dbraw/zinc/97/86/51/359978651.db2.gz VXLVTVRETDYRDB-UHFFFAOYSA-N -1 3 269.330 1.579 40 5 CDBBHM CCc1c([O-])nc(-c2ccc([N+](=O)[O-])cc2)oc1=O ZINC000016161168 366794551 /nfs/dbraw/zinc/79/45/51/366794551.db2.gz CGEZCOMERBGLNE-UHFFFAOYSA-N -1 3 262.221 1.878 40 5 CDBBHM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2cccnc2)c1 ZINC000030860774 375682691 /nfs/dbraw/zinc/68/26/91/375682691.db2.gz JEJFAOBXUFABSB-UHFFFAOYSA-N -1 3 293.304 1.932 40 5 CDBBHM C[C@H](c1ccc([N+](=O)[O-])cc1)n1cnc2c1nc[n-]c2=O ZINC000018176169 374075042 /nfs/dbraw/zinc/07/50/42/374075042.db2.gz LUDZGOUDXAWMQU-MRVPVSSYSA-N -1 3 285.263 1.637 40 5 CDBBHM CCOC(=O)c1cc2c(=O)[nH]c3ccccc3c2[n-]c1=O ZINC000020635434 171268522 /nfs/dbraw/zinc/26/85/22/171268522.db2.gz MQSDNMWXFSVOEQ-UHFFFAOYSA-N -1 3 284.271 1.546 40 5 CDBBHM C[C@H](OC(=O)C[C@H](N)C(=O)[O-])c1ccccc1[N+](=O)[O-] ZINC000096118916 185102413 /nfs/dbraw/zinc/10/24/13/185102413.db2.gz JZASQWASTRVHNE-CBAPKCEASA-N -1 3 282.252 1.001 40 5 CDBBHM O=[N+]([O-])c1ccc(N2CCCCC2)c(-c2nnn[n-]2)c1 ZINC000006444519 375171428 /nfs/dbraw/zinc/17/14/28/375171428.db2.gz CUXFLIAZNRIAMR-UHFFFAOYSA-N -1 3 274.284 1.765 40 5 CDBBHM O=[N+]([O-])c1ccc(N2CCCCC2)c(-c2nn[n-]n2)c1 ZINC000006444519 375171430 /nfs/dbraw/zinc/17/14/30/375171430.db2.gz CUXFLIAZNRIAMR-UHFFFAOYSA-N -1 3 274.284 1.765 40 5 CDBBHM O=c1[n-]cnc2c1c([N+](=O)[O-])nn2-c1cccc(F)c1 ZINC000003852457 285191099 /nfs/dbraw/zinc/19/10/99/285191099.db2.gz XZXSULIOWIIZDK-UHFFFAOYSA-N -1 3 275.199 1.568 40 5 CDBBHM CC(C)[C@H](N)c1nc(-c2cc([N+](=O)[O-])ccc2[O-])n[nH]1 ZINC000095534800 185008109 /nfs/dbraw/zinc/00/81/09/185008109.db2.gz ZJXBWDCBTNPLNM-JTQLQIEISA-N -1 3 277.284 1.741 40 5 CDBBHM CCS(=O)(=O)c1cn[n-]c1-c1cccc([N+](=O)[O-])c1 ZINC000096510073 342165403 /nfs/dbraw/zinc/16/54/03/342165403.db2.gz USPJDUBKBTUFQL-UHFFFAOYSA-N -1 3 281.293 1.779 40 5 CDBBHM CCS(=O)(=O)c1c[n-]nc1-c1cccc([N+](=O)[O-])c1 ZINC000096510073 342165404 /nfs/dbraw/zinc/16/54/04/342165404.db2.gz USPJDUBKBTUFQL-UHFFFAOYSA-N -1 3 281.293 1.779 40 5 CDBBHM CCOC(=O)C(=C(C)[O-])c1ccccc1[N+](=O)[O-] ZINC000003850356 375802062 /nfs/dbraw/zinc/80/20/62/375802062.db2.gz CDDYWSOHXZFSKT-LLVKDONJSA-N -1 3 251.238 1.831 40 5 CDBBHM CCc1c([O-])nc(-c2cccc([N+](=O)[O-])c2)oc1=O ZINC000016161171 366820963 /nfs/dbraw/zinc/82/09/63/366820963.db2.gz LPJYXVIAYFRRQL-UHFFFAOYSA-N -1 3 262.221 1.878 40 5 CDBBHM Cc1[n-]c2nc(-c3ccncc3)nn2c(=O)c1[N+](=O)[O-] ZINC000005721405 341998260 /nfs/dbraw/zinc/99/82/60/341998260.db2.gz KUASPOKRGPFYQU-UHFFFAOYSA-N -1 3 272.224 1.109 40 5 CDBBHM CS(=O)(=O)c1cn[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000095097876 366528665 /nfs/dbraw/zinc/52/86/65/366528665.db2.gz SRRCRLRFNOCSDT-UHFFFAOYSA-N -1 3 267.266 1.388 40 5 CDBBHM CS(=O)(=O)c1c[n-]nc1-c1ccc([N+](=O)[O-])cc1 ZINC000095097876 366528667 /nfs/dbraw/zinc/52/86/67/366528667.db2.gz SRRCRLRFNOCSDT-UHFFFAOYSA-N -1 3 267.266 1.388 40 5 CDBBHM C[C@H](N[C@H](C(=O)[O-])C(C)(C)[N+](=O)[O-])c1ccccc1 ZINC000075411835 299404337 /nfs/dbraw/zinc/40/43/37/299404337.db2.gz ZHUMAKNXBGYCDQ-GXSJLCMTSA-N -1 3 266.297 1.846 40 5 CDBBHM Cc1cc([N+](=O)[O-])ccc1Nc1cc(=O)[n-]c(=O)[nH]1 ZINC000041077923 379323370 /nfs/dbraw/zinc/32/33/70/379323370.db2.gz MJLXVADOCHKSTC-UHFFFAOYSA-N -1 3 262.225 1.023 40 5 CDBBHM O=C([O-])[C@@H]1CCCN1Cc1ccc([N+](=O)[O-])cc1 ZINC000003748138 375789457 /nfs/dbraw/zinc/78/94/57/375789457.db2.gz ZIYBPDLTFLTPFX-NSHDSACASA-N -1 3 250.254 1.644 40 5 CDBBHM CC(C)[C@@H](C)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000023994002 171429225 /nfs/dbraw/zinc/42/92/25/171429225.db2.gz JQSXQTSOKNGRSR-SECBINFHSA-N -1 3 272.326 1.918 40 5 CDBBHM NC(=O)Cn1cc([N-]c2ncc(Cl)cc2[N+](=O)[O-])cn1 ZINC000153605462 392617832 /nfs/dbraw/zinc/61/78/32/392617832.db2.gz SVGYELRHENGGAK-UHFFFAOYSA-N -1 3 296.674 1.069 40 5 CDBBHM C[C@@H](C(=O)[O-])N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000051659020 278217278 /nfs/dbraw/zinc/21/72/78/278217278.db2.gz DNKUVUQDFWCXSU-JTQLQIEISA-N -1 3 279.296 1.190 40 5 CDBBHM COc1cc([C@H](N)CC(=O)[O-])c([N+](=O)[O-])cc1OC ZINC000002597555 375269451 /nfs/dbraw/zinc/26/94/51/375269451.db2.gz ZDNOZXAOAKAJGC-SSDOTTSWSA-N -1 3 270.241 1.087 40 5 CDBBHM C[C@H](C(=O)[O-])N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000051659021 279239482 /nfs/dbraw/zinc/23/94/82/279239482.db2.gz DNKUVUQDFWCXSU-SNVBAGLBSA-N -1 3 279.296 1.190 40 5 CDBBHM C[C@H]1CN(c2c(C(=O)[O-])cccc2[N+](=O)[O-])CCN1 ZINC000006733651 300294697 /nfs/dbraw/zinc/29/46/97/300294697.db2.gz KYYUCJDXASXGPX-QMMMGPOBSA-N -1 3 265.269 1.091 40 5 CDBBHM O=c1cc(N2CCOCC2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000100523925 357313159 /nfs/dbraw/zinc/31/31/59/357313159.db2.gz JMZGSSTYDPQMTP-UHFFFAOYSA-N -1 3 290.279 1.323 40 5 CDBBHM COc1ccc(-c2ccc([N+](=O)[O-])c(=O)[n-]2)cc1OC ZINC000095096540 366450176 /nfs/dbraw/zinc/45/01/76/366450176.db2.gz VEBIRCJZFQDXPQ-UHFFFAOYSA-N -1 3 276.248 1.967 40 5 CDBBHM Cn1nnc([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000005753642 170137033 /nfs/dbraw/zinc/13/70/33/170137033.db2.gz GHJSQDFSEVVTAN-UHFFFAOYSA-N -1 3 282.647 1.024 40 5 CDBBHM C=Cn1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1 ZINC000010119604 342529279 /nfs/dbraw/zinc/52/92/79/342529279.db2.gz GTOZXVDYRRHLRQ-UHFFFAOYSA-N -1 3 294.658 1.588 40 5 CDBBHM COC(=O)c1cc(-c2cc([N+](=O)[O-])ccc2OC)[n-]n1 ZINC000106679734 186132206 /nfs/dbraw/zinc/13/22/06/186132206.db2.gz OWXPCPBDMMKISS-UHFFFAOYSA-N -1 3 277.236 1.780 40 5 CDBBHM CCS(=O)(=O)c1cn[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000096510070 342165439 /nfs/dbraw/zinc/16/54/39/342165439.db2.gz QKTNWWFCLNPQEH-UHFFFAOYSA-N -1 3 281.293 1.779 40 5 CDBBHM CCS(=O)(=O)c1c[n-]nc1-c1ccc([N+](=O)[O-])cc1 ZINC000096510070 342165440 /nfs/dbraw/zinc/16/54/40/342165440.db2.gz QKTNWWFCLNPQEH-UHFFFAOYSA-N -1 3 281.293 1.779 40 5 CDBBHM C=Cn1nnc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)n1 ZINC000010119601 342529196 /nfs/dbraw/zinc/52/91/96/342529196.db2.gz FMJNPKTUASFTAS-UHFFFAOYSA-N -1 3 294.658 1.588 40 5 CDBBHM O=c1[n-]cnc2c1c([N+](=O)[O-])nn2C1CCCCC1 ZINC000003852404 375803451 /nfs/dbraw/zinc/80/34/51/375803451.db2.gz GVWQYVNZJJWZKR-UHFFFAOYSA-N -1 3 263.257 1.945 40 5 CDBBHM O=C([O-])CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000007498869 364152015 /nfs/dbraw/zinc/15/20/15/364152015.db2.gz FPEXVEVOZJTVAG-UHFFFAOYSA-N -1 3 279.296 1.192 40 5 CDBBHM CC(=O)NC(=S)[N-]c1ccc(C)cc1[N+](=O)[O-] ZINC000021596518 375076821 /nfs/dbraw/zinc/07/68/21/375076821.db2.gz HYCHONYCKNEYIQ-UHFFFAOYSA-N -1 3 253.283 1.736 40 5 CDBBHM Cc1ccc(-n2cnc3c2nc[n-]c3=O)cc1[N+](=O)[O-] ZINC000008626699 301477729 /nfs/dbraw/zinc/47/77/29/301477729.db2.gz NJSOQIVPYHKJBN-UHFFFAOYSA-N -1 3 271.236 1.325 40 5 CDBBHM O=c1c([N+](=O)[O-])c(C=Cc2ccco2)[n-]c2ncnn21 ZINC000016430086 374158297 /nfs/dbraw/zinc/15/82/97/374158297.db2.gz FHOGKDIOYYLZNN-ONEGZZNKSA-N -1 3 273.208 1.502 40 5 CDBBHM Cn1nnc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)n1 ZINC000005753640 170137004 /nfs/dbraw/zinc/13/70/04/170137004.db2.gz NHWJLXXTKURGKG-UHFFFAOYSA-N -1 3 282.647 1.024 40 5 CDBBHM CS(=O)(=O)c1cn[n-]c1-c1cccc([N+](=O)[O-])c1 ZINC000095097879 366529029 /nfs/dbraw/zinc/52/90/29/366529029.db2.gz ITLKNHSADCUJGJ-UHFFFAOYSA-N -1 3 267.266 1.388 40 5 CDBBHM CS(=O)(=O)c1c[n-]nc1-c1cccc([N+](=O)[O-])c1 ZINC000095097879 366529035 /nfs/dbraw/zinc/52/90/35/366529035.db2.gz ITLKNHSADCUJGJ-UHFFFAOYSA-N -1 3 267.266 1.388 40 5 CDBBHM O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(O)ccc2c1[O-] ZINC000016952051 366963329 /nfs/dbraw/zinc/96/33/29/366963329.db2.gz OKFFTJMTNOFVCY-UHFFFAOYSA-N -1 3 251.154 1.462 40 5 CDBBHM CCOC(=O)c1nnc(-c2ccc(OC)c([N+](=O)[O-])c2)[n-]1 ZINC000085385991 179047052 /nfs/dbraw/zinc/04/70/52/179047052.db2.gz JTXLRUCMMMUGLS-UHFFFAOYSA-N -1 3 292.251 1.565 40 5 CDBBHM CCOC(=O)c1nc(-c2ccc(OC)c([N+](=O)[O-])c2)n[n-]1 ZINC000085385991 179047053 /nfs/dbraw/zinc/04/70/53/179047053.db2.gz JTXLRUCMMMUGLS-UHFFFAOYSA-N -1 3 292.251 1.565 40 5 CDBBHM O=[N+]([O-])c1cccc2c1[N-]C(Cl)=NS2(=O)=O ZINC000095096754 296512916 /nfs/dbraw/zinc/51/29/16/296512916.db2.gz ZJJMPZMVLGILKW-UHFFFAOYSA-N -1 3 261.646 1.304 40 5 CDBBHM O=[N+]([O-])c1[n-]nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc21 ZINC000028540376 285190195 /nfs/dbraw/zinc/19/01/95/285190195.db2.gz LVXFPAXEXDCLDG-UHFFFAOYSA-N -1 3 253.130 1.288 40 5 CDBBHM O=[N+]([O-])c1n[n-]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21 ZINC000028540376 285190201 /nfs/dbraw/zinc/19/02/01/285190201.db2.gz LVXFPAXEXDCLDG-UHFFFAOYSA-N -1 3 253.130 1.288 40 5 CDBBHM N[C@@H](C(=O)[O-])c1ccc(C(F)(F)F)c([N+](=O)[O-])c1 ZINC000199810085 398070060 /nfs/dbraw/zinc/07/00/60/398070060.db2.gz MNBIPEVYWOEJAE-SSDOTTSWSA-N -1 3 264.159 1.698 40 5 CDBBHM O=c1cc(NCc2c(Cl)cccc2[N+](=O)[O-])[nH]c(=O)[n-]1 ZINC000001750724 374372212 /nfs/dbraw/zinc/37/22/12/374372212.db2.gz TZDQNVYJEWYSSX-UHFFFAOYSA-N -1 3 296.670 1.237 40 5 CDBBHM C[C@@H](OC(=O)C[C@H](N)C(=O)[O-])c1ccccc1[N+](=O)[O-] ZINC000096118917 185102372 /nfs/dbraw/zinc/10/23/72/185102372.db2.gz JZASQWASTRVHNE-APPZFPTMSA-N -1 3 282.252 1.001 40 5 CDBBHM CCOC(=O)Cc1nc(-c2ccc([N+](=O)[O-])cc2)n[n-]1 ZINC000046085291 175391663 /nfs/dbraw/zinc/39/16/63/175391663.db2.gz IJWKFAMYSSEOGX-UHFFFAOYSA-N -1 3 276.252 1.486 40 5 CDBBHM CCOC(=O)Cc1n[n-]c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000046085291 175391665 /nfs/dbraw/zinc/39/16/65/175391665.db2.gz IJWKFAMYSSEOGX-UHFFFAOYSA-N -1 3 276.252 1.486 40 5 CDBBHM CCOC(=O)Cc1nnc(-c2ccc([N+](=O)[O-])cc2)[n-]1 ZINC000046085291 175391667 /nfs/dbraw/zinc/39/16/67/175391667.db2.gz IJWKFAMYSSEOGX-UHFFFAOYSA-N -1 3 276.252 1.486 40 5 CDBBHM Cc1cc(C)n(-c2ccc(-c3nnn[n-]3)cc2[N+](=O)[O-])n1 ZINC000005730368 357404485 /nfs/dbraw/zinc/40/44/85/357404485.db2.gz POKRTZRVRAHENR-UHFFFAOYSA-N -1 3 285.267 1.577 40 5 CDBBHM Cc1cc(C)n(-c2ccc(-c3nn[n-]n3)cc2[N+](=O)[O-])n1 ZINC000005730368 357404487 /nfs/dbraw/zinc/40/44/87/357404487.db2.gz POKRTZRVRAHENR-UHFFFAOYSA-N -1 3 285.267 1.577 40 5 CDBBHM CSc1nnc(C)n1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000008375280 342443312 /nfs/dbraw/zinc/44/33/12/342443312.db2.gz MPXJBYBFUDEYLW-UHFFFAOYSA-N -1 3 283.269 1.194 40 5 CDBBHM C[C@@H](c1ccc([N+](=O)[O-])cc1)n1cnc2c1nc[n-]c2=O ZINC000017378566 367719164 /nfs/dbraw/zinc/71/91/64/367719164.db2.gz 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ZINC000002511680 374706429 /nfs/dbraw/zinc/70/64/29/374706429.db2.gz ZDNOZXAOAKAJGC-ZETCQYMHSA-N -1 3 270.241 1.087 40 5 CDBBHM O=c1[n-]cnc2c1ncn2Cc1ccc([N+](=O)[O-])cc1 ZINC000008618545 285202063 /nfs/dbraw/zinc/20/20/63/285202063.db2.gz AWOOIVCGPKFRJZ-UHFFFAOYSA-N -1 3 271.236 1.076 40 5 CDBBHM C=Cn1nnc([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000010119600 342529218 /nfs/dbraw/zinc/52/92/18/342529218.db2.gz BUCOXULMZMRAIV-UHFFFAOYSA-N -1 3 294.658 1.588 40 5 CDBBHM O=C([O-])CN(Cc1ccc([N+](=O)[O-])cc1)C1CC1 ZINC000037598061 369224743 /nfs/dbraw/zinc/22/47/43/369224743.db2.gz UMMCFHVNCUVSAC-UHFFFAOYSA-N -1 3 250.254 1.644 40 5 CDBBHM CC(C)[C@H](C)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000023994004 359526998 /nfs/dbraw/zinc/52/69/98/359526998.db2.gz JQSXQTSOKNGRSR-VIFPVBQESA-N -1 3 272.326 1.918 40 5 CDBBHM O=c1[nH]n2cnnc2c(C=Cc2ccc([O-])cc2)c1[N+](=O)[O-] ZINC000016400221 373419041 /nfs/dbraw/zinc/41/90/41/373419041.db2.gz WGMBWVSKALTGLW-ZZXKWVIFSA-N -1 3 299.246 1.614 40 5 CDBBHM C[C@@H](C(=O)[O-])N1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000237514908 370945189 /nfs/dbraw/zinc/94/51/89/370945189.db2.gz ZUIPFXJTUHGKBF-QMMMGPOBSA-N -1 3 250.254 1.426 40 5 CDBBHM O=[N+]([O-])c1ccc(OCc2nc(-c3cnccn3)n[n-]2)cc1 ZINC000062719629 527374530 /nfs/dbraw/zinc/37/45/30/527374530.db2.gz IMTBAUZLFLPYQT-UHFFFAOYSA-N -1 3 298.262 1.749 40 5 CDBBHM CC(C)[C@@H](N)c1nc(-c2cc([N+](=O)[O-])ccc2[O-])n[nH]1 ZINC000095534801 185008464 /nfs/dbraw/zinc/00/84/64/185008464.db2.gz ZJXBWDCBTNPLNM-SNVBAGLBSA-N -1 3 277.284 1.741 40 5 CDBBHM O=c1[nH]c(C=Cc2ccc([N+](=O)[O-])cc2)nc2[n-]ncc21 ZINC000005530895 170109303 /nfs/dbraw/zinc/10/93/03/170109303.db2.gz REKGIAAPCPCUOV-ZZXKWVIFSA-N -1 3 283.247 1.725 40 5 CDBBHM O=[N+]([O-])c1cc2nc(N3CCOCC3)[n-]c2cc1[N+](=O)[O-] ZINC000005530609 285103025 /nfs/dbraw/zinc/10/30/25/285103025.db2.gz FPMFXAVGFDYILL-UHFFFAOYSA-N -1 3 293.239 1.216 40 5 CDBBHM N[C@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1OC(F)F ZINC000044215788 175154309 /nfs/dbraw/zinc/15/43/09/175154309.db2.gz RKQLRNNYRJHVIK-SSDOTTSWSA-N -1 3 276.195 1.671 40 5 CDBBHM CCOC(=O)c1nnc(Cc2ccc([N+](=O)[O-])cc2)[n-]1 ZINC000085385873 179046081 /nfs/dbraw/zinc/04/60/81/179046081.db2.gz CZLBWIVFKGXEQE-UHFFFAOYSA-N -1 3 276.252 1.480 40 5 CDBBHM CCOC(=O)c1nc(Cc2ccc([N+](=O)[O-])cc2)n[n-]1 ZINC000085385873 179046083 /nfs/dbraw/zinc/04/60/83/179046083.db2.gz CZLBWIVFKGXEQE-UHFFFAOYSA-N -1 3 276.252 1.480 40 5 CDBBHM CCOC(=O)c1n[n-]c(Cc2ccc([N+](=O)[O-])cc2)n1 ZINC000085385873 179046084 /nfs/dbraw/zinc/04/60/84/179046084.db2.gz CZLBWIVFKGXEQE-UHFFFAOYSA-N -1 3 276.252 1.480 40 5 CDBBHM CCOC(=O)c1cc2c(=O)oc3ccccc3c2[n-]c1=O ZINC000003850686 356010572 /nfs/dbraw/zinc/01/05/72/356010572.db2.gz FUPSPZFGGDYSEW-UHFFFAOYSA-N -1 3 285.255 1.811 40 5 CDBBHM O=[N+]([O-])c1cc(Cl)c2c(c1)S(=O)(=O)N=C(Cl)[N-]2 ZINC000095096729 285088194 /nfs/dbraw/zinc/08/81/94/285088194.db2.gz MADVNWVGBLRHPR-UHFFFAOYSA-N -1 3 296.091 1.957 40 5 CDBBHM COC[C@H]([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC ZINC000004824528 170024310 /nfs/dbraw/zinc/02/43/10/170024310.db2.gz UBASDKGBNBDDJS-VIFPVBQESA-N -1 3 299.239 1.103 40 5 CDBBHM COc1ccc([N-]C(=S)NC(C)=O)c([N+](=O)[O-])c1 ZINC000008555185 170340372 /nfs/dbraw/zinc/34/03/72/170340372.db2.gz SSGUTFUXBYDBMJ-UHFFFAOYSA-N -1 3 269.282 1.436 40 5 CDBBHM CCOC(=O)C(=C(C)[O-])c1ccccc1[N+](=O)[O-] ZINC000003850357 375802028 /nfs/dbraw/zinc/80/20/28/375802028.db2.gz CDDYWSOHXZFSKT-NSHDSACASA-N -1 3 251.238 1.831 40 5 CDBBHM C[C@H](C(=O)[O-])N1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000237448928 278158734 /nfs/dbraw/zinc/15/87/34/278158734.db2.gz ZUIPFXJTUHGKBF-MRVPVSSYSA-N -1 3 250.254 1.426 40 5 CDBBHM O=c1cc(N2CCCC2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000100038165 285218550 /nfs/dbraw/zinc/21/85/50/285218550.db2.gz GOQYIGNJMNGUBT-UHFFFAOYSA-N -1 3 274.280 1.674 40 5 CDBBHM