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+]([O-])c1ccsc1[N-]c1cnn(CCO)c1 ZINC000095986626 185055855 /nfs/dbraw/zinc/05/58/55/185055855.db2.gz OIRAXMKFUMFXJF-UHFFFAOYSA-N -1 1 254.271 1.589 50 5 CDBAMM Cc1nn(Cc2n[n-]c(=S)n2C)c(C)c1[N+](=O)[O-] ZINC000000126332 359120250 /nfs/dbraw/zinc/12/02/50/359120250.db2.gz UOPLTWUTAHZHFO-UHFFFAOYSA-N -1 1 268.302 1.248 50 5 CDBAMM CCn1cc([N+](=O)[O-])c(C(=O)[N-]c2ccon2)n1 ZINC000002767647 373024116 /nfs/dbraw/zinc/02/41/16/373024116.db2.gz CUORWQHHEJHMJL-UHFFFAOYSA-N -1 1 251.202 1.052 50 5 CDBAMM O=C(Nc1ccc([N+](=O)[O-])cn1)c1ccccc1[O-] ZINC000004615085 357232366 /nfs/dbraw/zinc/23/23/66/357232366.db2.gz PYWMTJKEFJCPGS-UHFFFAOYSA-N -1 1 259.221 1.948 50 5 CDBAMM O=c1cc(O)nc(SCc2ccc([N+](=O)[O-])cc2)[n-]1 ZINC000004903811 170039102 /nfs/dbraw/zinc/03/91/02/170039102.db2.gz XUCHLOGAECOZPC-UHFFFAOYSA-N -1 1 279.277 1.676 50 5 CDBAMM O=c1ccnc(Sc2ncccc2[N+](=O)[O-])[n-]1 ZINC000017949642 373793431 /nfs/dbraw/zinc/79/34/31/373793431.db2.gz MFMGOTGYGAUBDA-UHFFFAOYSA-N -1 1 250.239 1.224 50 5 CDBAMM O=C([O-])c1cc2n[nH]c(Br)c2c([N+](=O)[O-])c1 ZINC000014983796 260084509 /nfs/dbraw/zinc/08/45/09/260084509.db2.gz XDVGNMVCHCUSLI-UHFFFAOYSA-N -1 1 286.041 1.932 50 5 CDBAMM CCn1c(CCn2nc(C)c([N+](=O)[O-])c2C)n[n-]c1=S ZINC000002573486 375247111 /nfs/dbraw/zinc/24/71/11/375247111.db2.gz UXYOJOIAWHHPQO-UHFFFAOYSA-N -1 1 296.356 1.925 50 5 CDBAMM COC(=O)[N-]c1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1 ZINC000005080486 277337009 /nfs/dbraw/zinc/33/70/09/277337009.db2.gz OLJPKHKFCROJHD-UHFFFAOYSA-N -1 1 264.197 1.422 50 5 CDBAMM Cc1ccc(-c2nc3c(cnn3C)c(=O)[n-]2)cc1[N+](=O)[O-] ZINC000012772265 391290093 /nfs/dbraw/zinc/29/00/93/391290093.db2.gz VUGDRCLCEOSSHF-UHFFFAOYSA-N -1 1 285.263 1.953 50 5 CDBAMM Nc1ccc([N-]S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000007357245 170279467 /nfs/dbraw/zinc/27/94/67/170279467.db2.gz GQTSATIPZYKDAN-UHFFFAOYSA-N -1 1 293.304 1.978 50 5 CDBAMM O=C(Nc1nn[n-]n1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000002741770 375309178 /nfs/dbraw/zinc/30/91/78/375309178.db2.gz GHIWEJDFSBLCBI-UHFFFAOYSA-N -1 1 268.620 1.014 50 5 CDBAMM O=c1[nH]c(C=Cc2ccccc2)nc([O-])c1[N+](=O)[O-] ZINC000009010333 170361336 /nfs/dbraw/zinc/36/13/36/170361336.db2.gz ZGXICWAPEILSTH-VOTSOKGWSA-N -1 1 259.221 1.554 50 5 CDBAMM Cc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1 ZINC000018203269 366234896 /nfs/dbraw/zinc/23/48/96/366234896.db2.gz KTHITSMADFALHF-VOTSOKGWSA-N -1 1 273.248 1.863 50 5 CDBAMM CCc1nc(NC(=O)c2ccc(F)cc2[N+](=O)[O-])n[nH]1 ZINC000097047386 375141358 /nfs/dbraw/zinc/14/13/58/375141358.db2.gz JQCREXYWXGETKP-UHFFFAOYSA-N -1 1 279.231 1.667 50 5 CDBAMM O=C(N[C@H]1CC=CCC1)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000193601181 284165776 /nfs/dbraw/zinc/16/57/76/284165776.db2.gz QEJSMOMGTHDMDS-VIFPVBQESA-N -1 1 263.253 1.534 50 5 CDBAMM O=C1[N-]C(=O)C(=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)S1 ZINC000004828919 358923503 /nfs/dbraw/zinc/92/35/03/358923503.db2.gz CHFDKPMDYFIDBA-FPLPWBNLSA-N -1 1 291.244 1.891 50 5 CDBAMM O=C1[N-]C(=S)NC1=CC=Cc1ccccc1[N+](=O)[O-] ZINC000100475087 356618122 /nfs/dbraw/zinc/61/81/22/356618122.db2.gz XLIKLFLTCXHQKN-USXIXMCRSA-N -1 1 275.289 1.496 50 5 CDBAMM COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1 ZINC000009010349 170361485 /nfs/dbraw/zinc/36/14/85/170361485.db2.gz BLYOMZFPRBCQQW-QPJJXVBHSA-N -1 1 289.247 1.563 50 5 CDBAMM Cc1c(F)cc(S(=O)(=O)[N-]CC(F)F)cc1[N+](=O)[O-] ZINC000097163794 358004297 /nfs/dbraw/zinc/00/42/97/358004297.db2.gz ZPYRWAVJEYLEAS-UHFFFAOYSA-N -1 1 298.242 1.586 50 5 CDBAMM Cc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)s1 ZINC000009010334 170361333 /nfs/dbraw/zinc/36/13/33/170361333.db2.gz IMWGDILRENNQCI-PLNGDYQASA-N -1 1 279.277 1.924 50 5 CDBAMM O=C1[N-]C(=O)C(=Cc2cccc([N+](=O)[O-])c2)S1 ZINC000012957164 280278036 /nfs/dbraw/zinc/27/80/36/280278036.db2.gz HWOVMANHBOBQRW-YVMONPNESA-N -1 1 250.235 1.919 50 5 CDBAMM O=C1[N-]C(=O)C(=Cc2cccc([N+](=O)[O-])c2)S1 ZINC000001774538 280278251 /nfs/dbraw/zinc/27/82/51/280278251.db2.gz HWOVMANHBOBQRW-VMPITWQZSA-N -1 1 250.235 1.919 50 5 CDBAMM CC[N-]S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000101570429 364427417 /nfs/dbraw/zinc/42/74/17/364427417.db2.gz IZEQIEDXVWCZTJ-UHFFFAOYSA-N -1 1 264.690 1.546 50 5 CDBAMM CCn1c(CCn2nc(C)cc2[N+](=O)[O-])n[n-]c1=S ZINC000002573500 375247319 /nfs/dbraw/zinc/24/73/19/375247319.db2.gz JFBWCVYDKCKDAO-UHFFFAOYSA-N -1 1 282.329 1.616 50 5 CDBAMM O=C1[N-]C(=O)c2cc([N+](=O)[O-])c(Br)cc21 ZINC000004499553 280280855 /nfs/dbraw/zinc/28/08/55/280280855.db2.gz YLGNUZYLLNKCPD-UHFFFAOYSA-N -1 1 271.026 1.241 50 5 CDBAMM COc1ccccc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1 ZINC000033406327 359015395 /nfs/dbraw/zinc/01/53/95/359015395.db2.gz SMZTUGZITRKUQQ-SREVYHEPSA-N -1 1 289.247 1.563 50 5 CDBAMM COc1ccc(C=C2SC(=O)[N-]C2=O)cc1[N+](=O)[O-] ZINC000001214183 364058051 /nfs/dbraw/zinc/05/80/51/364058051.db2.gz INLWDVUOSLVTET-WEVVVXLNSA-N -1 1 280.261 1.927 50 5 CDBAMM O=C(NCc1ccccc1F)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000016496145 376028443 /nfs/dbraw/zinc/02/84/43/376028443.db2.gz BNKYEUJVPORLAY-UHFFFAOYSA-N -1 1 291.238 1.352 50 5 CDBAMM O=C1[N-]C(=S)NC1=Cc1cc([N+](=O)[O-])ccc1Cl ZINC000033347579 358403231 /nfs/dbraw/zinc/40/32/31/358403231.db2.gz UNORHOFHDBZNTP-YWEYNIOJSA-N -1 1 283.696 1.593 50 5 CDBAMM O=c1[nH]c(C=Cc2ccsc2)nc([O-])c1[N+](=O)[O-] ZINC000017057928 367015709 /nfs/dbraw/zinc/01/57/09/367015709.db2.gz CKFCCXLDVBKXIC-OWOJBTEDSA-N -1 1 265.250 1.616 50 5 CDBAMM C[N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-] ZINC000103153360 277037069 /nfs/dbraw/zinc/03/70/69/277037069.db2.gz BKXQVKOOPWPICB-UHFFFAOYSA-N -1 1 295.114 1.265 50 5 CDBAMM COC(=O)c1ccccc1[N-]c1ncnc(N)c1[N+](=O)[O-] ZINC000003912572 365411221 /nfs/dbraw/zinc/41/12/21/365411221.db2.gz VHGLRFGENONIJH-UHFFFAOYSA-N -1 1 289.251 1.497 50 5 CDBAMM O=[N+]([O-])c1cc([O-])ccc1I ZINC000002379300 374188145 /nfs/dbraw/zinc/18/81/45/374188145.db2.gz QCKXOEOOXJUACP-UHFFFAOYSA-N -1 1 265.006 1.905 50 5 CDBAMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cn2)n1 ZINC000007499973 170287541 /nfs/dbraw/zinc/28/75/41/170287541.db2.gz FXVSBLKEUAAYED-UHFFFAOYSA-N -1 1 264.266 1.533 50 5 CDBAMM O=C(C=C1SC(=O)[N-]C1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000017016507 356451746 /nfs/dbraw/zinc/45/17/46/356451746.db2.gz RRECTZBLYRRURC-YVMONPNESA-N -1 1 293.260 1.400 50 5 CDBAMM Nc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004773027 170014831 /nfs/dbraw/zinc/01/48/31/170014831.db2.gz ACJNABKXDUDYAM-UHFFFAOYSA-N -1 1 293.304 1.978 50 5 CDBAMM CCCCS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1O ZINC000004526682 356383997 /nfs/dbraw/zinc/38/39/97/356383997.db2.gz IOLWFDYNUYRKJF-UHFFFAOYSA-N -1 1 274.298 1.842 50 5 CDBAMM COc1ccc([N+](=O)[O-])cc1C=C1SC(=O)[N-]C1=O ZINC000002891571 375365058 /nfs/dbraw/zinc/36/50/58/375365058.db2.gz DZRRZWNEPYPEHH-WEVVVXLNSA-N -1 1 280.261 1.927 50 5 CDBAMM Cc1ccccc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1 ZINC000009010311 170361339 /nfs/dbraw/zinc/36/13/39/170361339.db2.gz KGAHESWSRBIQTO-SREVYHEPSA-N -1 1 273.248 1.863 50 5 CDBAMM O=C([O-])[C@H]1Cc2nc[nH]c2[C@H](c2ccc([N+](=O)[O-])cc2)N1 ZINC000011919895 304208174 /nfs/dbraw/zinc/20/81/74/304208174.db2.gz MGZNHWUKOICZHV-MNOVXSKESA-N -1 1 288.263 1.006 50 5 CDBAMM O=C([N-]C(=O)C(F)(F)F)Nc1cccc([N+](=O)[O-])c1 ZINC000001470907 361270510 /nfs/dbraw/zinc/27/05/10/361270510.db2.gz NBWFHDXHFBWFPN-UHFFFAOYSA-N -1 1 277.158 1.805 50 5 CDBAMM O=C1[N-]C(=O)C(=Cc2ccccc2[N+](=O)[O-])S1 ZINC000013016310 296356478 /nfs/dbraw/zinc/35/64/78/296356478.db2.gz AOOOVMMYAYKAGI-YVMONPNESA-N -1 1 250.235 1.919 50 5 CDBAMM COc1ccc(C=C2NC(=S)[N-]C2=O)cc1[N+](=O)[O-] ZINC000000344634 359556414 /nfs/dbraw/zinc/55/64/14/359556414.db2.gz YBPLVURJBZPCRA-QPJJXVBHSA-N -1 1 279.277 1.360 50 5 CDBAMM O=c1[nH]c(C=Cc2ccc(O)cc2)nc([O-])c1[N+](=O)[O-] ZINC000009010345 170361417 /nfs/dbraw/zinc/36/14/17/170361417.db2.gz NWHGFUWNZRJJDN-UTCJRWHESA-N -1 1 275.220 1.260 50 5 CDBAMM O=C(Nc1nnn[n-]1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003899974 375810467 /nfs/dbraw/zinc/81/04/67/375810467.db2.gz VKEJBOGOZONYKD-UHFFFAOYSA-N -1 1 268.620 1.014 50 5 CDBAMM O=C(Nc1nn[n-]n1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003899974 375810474 /nfs/dbraw/zinc/81/04/74/375810474.db2.gz VKEJBOGOZONYKD-UHFFFAOYSA-N -1 1 268.620 1.014 50 5 CDBAMM COc1ccc(Nc2nc([O-])cs2)c([N+](=O)[O-])c1 ZINC000018217732 374671437 /nfs/dbraw/zinc/67/14/37/374671437.db2.gz IARFQDBDCIVICB-UHFFFAOYSA-N -1 1 267.266 1.645 50 5 CDBAMM CCn1c(CCn2ccc([N+](=O)[O-])n2)n[n-]c1=S ZINC000008339794 170332044 /nfs/dbraw/zinc/33/20/44/170332044.db2.gz QOCCPOXERKJSMD-UHFFFAOYSA-N -1 1 268.302 1.308 50 5 CDBAMM CN1CCN(Cc2cc([O-])ccc2[N+](=O)[O-])CC1 ZINC000019608817 393121770 /nfs/dbraw/zinc/12/17/70/393121770.db2.gz YJDIRYPVQLQGHR-UHFFFAOYSA-N -1 1 251.286 1.048 50 5 CDBAMM C[N-]S(=O)(=O)c1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000309176834 768867556 /nfs/dbraw/zinc/86/75/56/768867556.db2.gz DAXONBUYOCIWCJ-UHFFFAOYSA-N -1 1 285.108 1.810 50 5 CDBAMM Cc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)o1 ZINC000032690914 356336180 /nfs/dbraw/zinc/33/61/80/356336180.db2.gz FHJNVNQHBXQUCN-PLNGDYQASA-N -1 1 263.209 1.456 50 5 CDBAMM O=C([N-]c1ccncc1F)c1ccc([N+](=O)[O-])o1 ZINC000096007545 185064088 /nfs/dbraw/zinc/06/40/88/185064088.db2.gz HTYLACHLLQIMCS-UHFFFAOYSA-N -1 1 251.173 1.974 50 5 CDBAMM O=c1c(-c2cccc([N+](=O)[O-])c2)[n+]([O-])c2ccccc2n1[O-] ZINC000004897883 326812709 /nfs/dbraw/zinc/81/27/09/326812709.db2.gz DLPUAJQMUYYCLH-UHFFFAOYSA-N -1 1 299.242 1.447 50 5 CDBAMM COCc1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])s1 ZINC000000476935 363322027 /nfs/dbraw/zinc/32/20/27/363322027.db2.gz MOHWQCUYVRPUPC-UHFFFAOYSA-N -1 1 294.292 1.845 50 5 CDBAMM Cc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)s1 ZINC000013607997 357196894 /nfs/dbraw/zinc/19/68/94/357196894.db2.gz IMWGDILRENNQCI-SNAWJCMRSA-N -1 1 279.277 1.924 50 5 CDBAMM O=C([O-])[C@H]1Cc2nc[nH]c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1 ZINC000011919893 393045886 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Cc1nnc([N-]C(=O)c2c([N+](=O)[O-])c(C)nn2C)s1 ZINC000002778659 375321700 /nfs/dbraw/zinc/32/17/00/375321700.db2.gz SKUDNCWXGGHEOD-UHFFFAOYSA-N -1 1 282.285 1.049 50 5 CDBAMM C[C@@H]1CCC[C@H](NC(=O)c2cc([N+](=O)[O-])c[n-]c2=O)C1 ZINC000030015251 375542542 /nfs/dbraw/zinc/54/25/42/375542542.db2.gz URHVPKFATWOURY-BDAKNGLRSA-N -1 1 279.296 1.592 50 5 CDBAMM O=C1[N-]C(=O)C(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)S1 ZINC000000975832 296356500 /nfs/dbraw/zinc/35/65/00/296356500.db2.gz NIKHJYBOXDDCAS-XNWCZRBMSA-N -1 1 294.244 1.647 50 5 CDBAMM O=C(C=C1SC(=O)[N-]C1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005022491 170056940 /nfs/dbraw/zinc/05/69/40/170056940.db2.gz RRECTZBLYRRURC-VMPITWQZSA-N -1 1 293.260 1.400 50 5 CDBAMM CN(Cc1cccs1)C(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000012824386 361582859 /nfs/dbraw/zinc/58/28/59/361582859.db2.gz ZSGZTHZZPCMXAR-UHFFFAOYSA-N -1 1 293.304 1.617 50 5 CDBAMM C[C@H]1CCC[C@H](NC(=O)c2cc([N+](=O)[O-])c[n-]c2=O)C1 ZINC000030015253 375542866 /nfs/dbraw/zinc/54/28/66/375542866.db2.gz URHVPKFATWOURY-IUCAKERBSA-N -1 1 279.296 1.592 50 5 CDBAMM O=C([N-]c1nc[nH]n1)c1cccc(Cl)c1[N+](=O)[O-] ZINC000096456892 230377500 /nfs/dbraw/zinc/37/75/00/230377500.db2.gz SEHBRUXNKDWKAA-UHFFFAOYSA-N -1 1 267.632 1.619 50 5 CDBAMM CCOC(=O)[N-]Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002149517 367558428 /nfs/dbraw/zinc/55/84/28/367558428.db2.gz IFJVFZXMHAKZIG-UHFFFAOYSA-N -1 1 271.185 1.543 50 5 CDBAMM O=c1[nH]c(C=Cc2cccs2)nc([O-])c1[N+](=O)[O-] ZINC000013571191 170563960 /nfs/dbraw/zinc/56/39/60/170563960.db2.gz MUHSXQZNUWGLEJ-ARJAWSKDSA-N -1 1 265.250 1.616 50 5 CDBAMM O=C(N[C@@H]1CC=CCC1)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000193601196 279877195 /nfs/dbraw/zinc/87/71/95/279877195.db2.gz QEJSMOMGTHDMDS-SECBINFHSA-N -1 1 263.253 1.534 50 5 CDBAMM O=C(NC1CCCCC1)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000012772435 358828212 /nfs/dbraw/zinc/82/82/12/358828212.db2.gz FMHOMQGPRGIHSU-UHFFFAOYSA-N -1 1 265.269 1.346 50 5 CDBAMM CCCc1cc(=O)[n-]c(Sc2c([N+](=O)[O-])ncn2C)n1 ZINC000017125696 356454916 /nfs/dbraw/zinc/45/49/16/356454916.db2.gz SXHZTDAQNOZYMF-UHFFFAOYSA-N -1 1 295.324 1.928 50 5 CDBAMM O=C([N-]c1nncs1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000017023664 367007426 /nfs/dbraw/zinc/00/74/26/367007426.db2.gz QDADUPMCSLSMPV-UHFFFAOYSA-N -1 1 295.236 1.607 50 5 CDBAMM O=C1[N-]C(=S)NC1=CC=Cc1ccc([N+](=O)[O-])o1 ZINC000100535257 296359348 /nfs/dbraw/zinc/35/93/48/296359348.db2.gz UTNYCDPTEDGYFX-YDCWOTKKSA-N -1 1 265.250 1.089 50 5 CDBAMM CCC(CC)NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000012568567 369904633 /nfs/dbraw/zinc/90/46/33/369904633.db2.gz SDHZBXZXAZPQAX-UHFFFAOYSA-N -1 1 253.258 1.202 50 5 CDBAMM COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1 ZINC000016215931 367931807 /nfs/dbraw/zinc/93/18/07/367931807.db2.gz BLYOMZFPRBCQQW-DAXSKMNVSA-N -1 1 289.247 1.563 50 5 CDBAMM O=C(Nc1nn[n-]n1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000006505498 170208095 /nfs/dbraw/zinc/20/80/95/170208095.db2.gz LXWPRNUNOUWFAO-UHFFFAOYSA-N -1 1 268.620 1.014 50 5 CDBAMM C[N+](C)(C)CCO[P@](=O)([O-])OCCCCCC(=O)[O-] ZINC000022065877 171351949 /nfs/dbraw/zinc/35/19/49/171351949.db2.gz QOEUIJHOOHSYPA-UHFFFAOYSA-O -1 1 298.296 1.471 50 5 in-vitro CDBAMM Cc1ccsc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1 ZINC000016361818 370626693 /nfs/dbraw/zinc/62/66/93/370626693.db2.gz ZFBXTQNLVXVOPZ-IHWYPQMZSA-N -1 1 279.277 1.924 50 5 CDBAMM O=C([N-]c1nc[nH]n1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000017971910 373824505 /nfs/dbraw/zinc/82/45/05/373824505.db2.gz CPKOOGKEMARBIH-UHFFFAOYSA-N -1 1 267.632 1.619 50 5 CDBAMM CCOC(=O)[C@H](C)C(=O)[N-]C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005170955 170073332 /nfs/dbraw/zinc/07/33/32/170073332.db2.gz GLSNKGIIZRGLAG-MRVPVSSYSA-N -1 1 294.263 1.050 50 5 CDBAMM O=C([O-])[C@@H]1Cc2nc[nH]c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1 ZINC000011919892 393046355 /nfs/dbraw/zinc/04/63/55/393046355.db2.gz MGZNHWUKOICZHV-WDEREUQCSA-N -1 1 288.263 1.006 50 5 CDBAMM O=C(NC1CCCCCC1)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000016494554 295618310 /nfs/dbraw/zinc/61/83/10/295618310.db2.gz SOHCOAJBJLIMMQ-UHFFFAOYSA-N -1 1 279.296 1.736 50 5 CDBAMM O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCCCCC1 ZINC000026422734 370527018 /nfs/dbraw/zinc/52/70/18/370527018.db2.gz VIZIEWYIHZQOJX-UHFFFAOYSA-N -1 1 265.269 1.299 50 5 CDBAMM O=C([O-])c1cc([N+](=O)[O-])cc(Br)c1O ZINC000033510435 304227880 /nfs/dbraw/zinc/22/78/80/304227880.db2.gz GHJLCCLHTCSRCE-UHFFFAOYSA-N -1 1 262.015 1.761 50 5 CDBAMM CCC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nn[n-]n1 ZINC000095287808 374877629 /nfs/dbraw/zinc/87/76/29/374877629.db2.gz LCBICZIJFVXJMP-SNVBAGLBSA-N -1 1 290.283 1.379 50 5 CDBAMM O=C(Cn1ccc([N+](=O)[O-])n1)Nc1ccc([O-])c(Cl)c1 ZINC000096500451 230384697 /nfs/dbraw/zinc/38/46/97/230384697.db2.gz KCOZBTAFKLILPI-UHFFFAOYSA-N -1 1 296.670 1.789 50 5 CDBAMM O=C([O-])CCCC(=O)Nc1ccc([N+](=O)[O-])cc1O ZINC000005065494 170062899 /nfs/dbraw/zinc/06/28/99/170062899.db2.gz VDYHVWMVXREVLK-UHFFFAOYSA-N -1 1 268.225 1.494 50 5 CDBAMM O=C([O-])[C@H]1Cc2nc[nH]c2[C@@H](c2cccc([N+](=O)[O-])c2)N1 ZINC000011919897 390917704 /nfs/dbraw/zinc/91/77/04/390917704.db2.gz FZZIZIKYNJDVFZ-GHMZBOCLSA-N -1 1 288.263 1.006 50 5 biogenic CDBAMM O=C([O-])[C@H]1Cc2nc[nH]c2[C@H](c2cccc([N+](=O)[O-])c2)N1 ZINC000011919899 390917672 /nfs/dbraw/zinc/91/76/72/390917672.db2.gz FZZIZIKYNJDVFZ-MNOVXSKESA-N -1 1 288.263 1.006 50 5 biogenic CDBAMM COc1cc(CN2CCC[C@@H](CO)C2)cc([N+](=O)[O-])c1[O-] ZINC000003110196 375541168 /nfs/dbraw/zinc/54/11/68/375541168.db2.gz QJMOLLTYJFTKJN-SNVBAGLBSA-N -1 1 296.323 1.513 50 5 CDBAMM O=[N+]([O-])c1cc(C(F)(F)F)ccc1-c1nnn[n-]1 ZINC000040566716 378378873 /nfs/dbraw/zinc/37/88/73/378378873.db2.gz RJVAVNPSWKHJEM-UHFFFAOYSA-N -1 1 259.147 1.794 50 5 CDBAMM O=[N+]([O-])c1cc(C(F)(F)F)ccc1-c1nn[n-]n1 ZINC000040566716 378378878 /nfs/dbraw/zinc/37/88/78/378378878.db2.gz RJVAVNPSWKHJEM-UHFFFAOYSA-N -1 1 259.147 1.794 50 5 CDBAMM Cc1ccsc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1 ZINC000009234937 170367943 /nfs/dbraw/zinc/36/79/43/170367943.db2.gz ZFBXTQNLVXVOPZ-NSCUHMNNSA-N -1 1 279.277 1.924 50 5 CDBAMM Nc1cc(=O)[n-]c(SCc2ccc([N+](=O)[O-])cc2)n1 ZINC000018247558 374672332 /nfs/dbraw/zinc/67/23/32/374672332.db2.gz RJJRKEFSOZXOAZ-UHFFFAOYSA-N -1 1 278.293 1.553 50 5 CDBAMM O=C([O-])[C@@H]1Cc2nc[nH]c2[C@H](c2ccc([N+](=O)[O-])cc2)N1 ZINC000011919894 393046541 /nfs/dbraw/zinc/04/65/41/393046541.db2.gz MGZNHWUKOICZHV-QWRGUYRKSA-N -1 1 288.263 1.006 50 5 CDBAMM CN1CCCN(c2cc(C(=O)[O-])c([N+](=O)[O-])cc2F)CC1 ZINC000050029570 1166619735 /nfs/dbraw/zinc/61/97/35/1166619735.db2.gz SXCGGMFTWMKMAF-UHFFFAOYSA-N -1 1 297.286 1.574 50 5 CDBAMM C[N-]S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000101570409 924435525 /nfs/dbraw/zinc/43/55/25/924435525.db2.gz UQFOMXLVYAYFLZ-UHFFFAOYSA-N -1 1 250.663 1.156 50 5 CDBAMM COc1cccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c1 ZINC000015685009 360790483 /nfs/dbraw/zinc/79/04/83/360790483.db2.gz SMEBOTMJUPTQAR-AATRIKPKSA-N -1 1 289.247 1.563 50 5 CDBAMM CCn1cc([N+](=O)[O-])c(C(=O)[N-]c2cc(C)on2)n1 ZINC000000356110 169615929 /nfs/dbraw/zinc/61/59/29/169615929.db2.gz KSWOZDMJICZZHV-UHFFFAOYSA-N -1 1 265.229 1.360 50 5 CDBAMM Cc1n[nH]cc1[N-]S(=O)(=O)c1csc([N+](=O)[O-])c1 ZINC000120083788 412175602 /nfs/dbraw/zinc/17/56/02/412175602.db2.gz WKAVGRZFFNXQFV-UHFFFAOYSA-N -1 1 288.310 1.489 50 5 CDBAMM Cc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1 ZINC000016291530 301484529 /nfs/dbraw/zinc/48/45/29/301484529.db2.gz KTHITSMADFALHF-SREVYHEPSA-N -1 1 273.248 1.863 50 5 CDBAMM CCOC(=O)C(C(C)=O)=C([O-])c1ccccc1[N+](=O)[O-] ZINC000101174389 358841722 /nfs/dbraw/zinc/84/17/22/358841722.db2.gz ISECNKUEXSBEIK-NSHDSACASA-N -1 1 279.248 1.546 50 5 CDBAMM O=C([O-])CCC(=O)Nc1ccc([N+](=O)[O-])cc1O ZINC000004160079 375894399 /nfs/dbraw/zinc/89/43/99/375894399.db2.gz PKYOVCATPDWTLQ-UHFFFAOYSA-N -1 1 254.198 1.104 50 5 CDBAMM O=C1[N-]C(=O)C(=Cc2ccccc2[N+](=O)[O-])S1 ZINC000001686312 296356611 /nfs/dbraw/zinc/35/66/11/296356611.db2.gz AOOOVMMYAYKAGI-VMPITWQZSA-N -1 1 250.235 1.919 50 5 CDBAMM COc1ccccc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1 ZINC000017207183 356456719 /nfs/dbraw/zinc/45/67/19/356456719.db2.gz SMZTUGZITRKUQQ-VOTSOKGWSA-N -1 1 289.247 1.563 50 5 CDBAMM COC(=O)C(C(C)=O)=C([O-])c1ccccc1[N+](=O)[O-] ZINC000100399710 358828642 /nfs/dbraw/zinc/82/86/42/358828642.db2.gz RWVBRHFWPGNIHG-SNVBAGLBSA-N -1 1 265.221 1.156 50 5 CDBAMM COC(=O)NC(=S)[N-]c1cc([N+](=O)[O-])ccc1N ZINC000005569960 170114875 /nfs/dbraw/zinc/11/48/75/170114875.db2.gz QVXGXKQYZXVOJG-UHFFFAOYSA-N -1 1 270.270 1.230 50 5 CDBAMM C[C@H]1CCC[C@@H](NC(=O)c2cc([N+](=O)[O-])c[n-]c2=O)C1 ZINC000030015249 375542379 /nfs/dbraw/zinc/54/23/79/375542379.db2.gz URHVPKFATWOURY-DTWKUNHWSA-N -1 1 279.296 1.592 50 5 CDBAMM O=C([O-])[C@@H]1Cc2nc[nH]c2[C@@H](c2cccc([N+](=O)[O-])c2)N1 ZINC000011919896 390917681 /nfs/dbraw/zinc/91/76/81/390917681.db2.gz FZZIZIKYNJDVFZ-WDEREUQCSA-N -1 1 288.263 1.006 50 5 biogenic CDBAMM O=C1[N-]C(=O)C(=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)S1 ZINC000013124983 374648344 /nfs/dbraw/zinc/64/83/44/374648344.db2.gz CHFDKPMDYFIDBA-BQYQJAHWSA-N -1 1 291.244 1.241 50 5 CDBAMM O=C1[N-]C(=O)C(=Cc2ccc([N+](=O)[O-])s2)S1 ZINC000106692927 296355910 /nfs/dbraw/zinc/35/59/10/296355910.db2.gz QIYCVTHKQYGVRQ-HYXAFXHYSA-N -1 1 256.264 1.980 50 5 CDBAMM CCN1CCN(c2ccc(C(=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000003913813 285338472 /nfs/dbraw/zinc/33/84/72/285338472.db2.gz QVSWQXDHUQMGKE-UHFFFAOYSA-N -1 1 279.296 1.435 50 5 CDBAMM Cc1n[nH]cc1[N-]S(=O)(=O)Cc1ccccc1[N+](=O)[O-] ZINC000095940202 185036666 /nfs/dbraw/zinc/03/66/66/185036666.db2.gz YMBQKFLVDWPKBI-UHFFFAOYSA-N -1 1 296.308 1.568 50 5 CDBAMM O=[N+]([O-])c1ccc(=NNS(=O)(=O)c2ccccc2)[n-]c1 ZINC000020031431 374838021 /nfs/dbraw/zinc/83/80/21/374838021.db2.gz DHIOGUSPJLLYEX-UHFFFAOYSA-N -1 1 294.292 1.295 50 5 CDBAMM CCOC(=O)C(C(C)=O)=C([O-])c1ccccc1[N+](=O)[O-] ZINC000101174385 390455205 /nfs/dbraw/zinc/45/52/05/390455205.db2.gz ISECNKUEXSBEIK-LLVKDONJSA-N -1 1 279.248 1.546 50 5 CDBAMM CCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nn[n-]n1 ZINC000095287807 374878013 /nfs/dbraw/zinc/87/80/13/374878013.db2.gz LCBICZIJFVXJMP-JTQLQIEISA-N -1 1 290.283 1.379 50 5 CDBAMM Cc1ccc(/C=C2\NC(=S)[N-]C2=O)cc1[N+](=O)[O-] ZINC000013124279 362247670 /nfs/dbraw/zinc/24/76/70/362247670.db2.gz DFBFKTNFTKRZAR-YWEYNIOJSA-N -1 1 263.278 1.248 50 5 CDBAMM COC(=O)c1n[n-]c2c1c([N+](=O)[O-])ccc2OC ZINC000096023985 292035829 /nfs/dbraw/zinc/03/58/29/292035829.db2.gz QYTSWBUMZLQDHF-UHFFFAOYSA-N -1 1 251.198 1.266 50 5 CDBAMM COC(=O)C(C(C)=O)=C([O-])c1ccccc1[N+](=O)[O-] ZINC000100399709 358828606 /nfs/dbraw/zinc/82/86/06/358828606.db2.gz RWVBRHFWPGNIHG-JTQLQIEISA-N -1 1 265.221 1.156 50 5 CDBAMM O=c1ccnc(SCc2ccc([N+](=O)[O-])cc2)[n-]1 ZINC000018152108 374056362 /nfs/dbraw/zinc/05/63/62/374056362.db2.gz UNSOILCRMHBRPW-UHFFFAOYSA-N -1 1 263.278 1.970 50 5 CDBAMM O=C1[N-]C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)S1 ZINC000001774535 280278195 /nfs/dbraw/zinc/27/81/95/280278195.db2.gz DWADLBIRAWMTCN-VMPITWQZSA-N -1 1 250.235 1.919 50 5 CDBAMM COc1cc(CN2CCC[C@H](CO)C2)cc([N+](=O)[O-])c1[O-] ZINC000003110198 375540919 /nfs/dbraw/zinc/54/09/19/375540919.db2.gz QJMOLLTYJFTKJN-JTQLQIEISA-N -1 1 296.323 1.513 50 5 CDBAMM CCn1c(CCn2cc([N+](=O)[O-])cn2)n[n-]c1=S ZINC000005967886 170164367 /nfs/dbraw/zinc/16/43/67/170164367.db2.gz ZOAKVMZRQCJSJK-UHFFFAOYSA-N -1 1 268.302 1.308 50 5 CDBAMM CC1CCC(NC(=O)c2cc([N+](=O)[O-])c[n-]c2=O)CC1 ZINC000012772438 358827706 /nfs/dbraw/zinc/82/77/06/358827706.db2.gz AYBZISMVALACMT-UHFFFAOYSA-N -1 1 279.296 1.592 50 5 CDBAMM COc1ccc(NC(=O)c2[n-]cnc2[N+](=O)[O-])cc1 ZINC000005800075 170141686 /nfs/dbraw/zinc/14/16/86/170141686.db2.gz SRCBBOQPMILIQU-UHFFFAOYSA-N -1 1 262.225 1.579 50 5 CDBAMM O=C([O-])CCCN1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000122377363 284448155 /nfs/dbraw/zinc/44/81/55/284448155.db2.gz DLJGMHIGSYYXST-UHFFFAOYSA-N -1 1 293.323 1.582 50 5 CDBAMM O=C1[N-]C(=O)C(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)S1 ZINC000033286175 296356020 /nfs/dbraw/zinc/35/60/20/296356020.db2.gz NIKHJYBOXDDCAS-MBXJOHMKSA-N -1 1 294.244 1.647 50 5 CDBAMM Cc1occc1CN(C)C(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000193455095 362925791 /nfs/dbraw/zinc/92/57/91/362925791.db2.gz COFIZAPMGHAPPB-UHFFFAOYSA-N -1 1 291.263 1.869 50 5 CDBAMM Cc1cc([N-]C(=O)c2nn(C)c(C)c2[N+](=O)[O-])no1 ZINC000000375968 359630375 /nfs/dbraw/zinc/63/03/75/359630375.db2.gz IACFVRJZILONOT-UHFFFAOYSA-N -1 1 265.229 1.185 50 5 CDBAMM O=C([N-]c1ccccc1[N+](=O)[O-])c1n[nH]cc1[N+](=O)[O-] ZINC000006657965 170222803 /nfs/dbraw/zinc/22/28/03/170222803.db2.gz AXSZBRQJJHNAES-UHFFFAOYSA-N -1 1 277.196 1.478 50 5 CDBAMM O=C(c1cc([N+](=O)[O-])c[n-]c1=O)N1CCc2ccccc2C1 ZINC000016493198 280167628 /nfs/dbraw/zinc/16/76/28/280167628.db2.gz CWEAZNDFUGLSEO-UHFFFAOYSA-N -1 1 299.286 1.482 50 5 CDBAMM O=C(Cc1ccccc1[N+](=O)[O-])C1=C([O-])CCCC1=O ZINC000100844736 374160096 /nfs/dbraw/zinc/16/00/96/374160096.db2.gz XDADBXLSGAEUOM-UHFFFAOYSA-N -1 1 275.260 1.645 50 5 CDBAMM O=C(Cn1cc([N+](=O)[O-])ccc1=O)c1ccc([O-])cc1O ZINC000031671795 365399455 /nfs/dbraw/zinc/39/94/55/365399455.db2.gz JBAJCKSGRSWHBO-UHFFFAOYSA-N -1 1 290.231 1.051 50 5 CDBAMM O=C1[N-]C(=S)NC1=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000076571 358366324 /nfs/dbraw/zinc/36/63/24/358366324.db2.gz JGDJMOXCCPDWPN-LZCJLJQNSA-N -1 1 293.260 1.080 50 5 CDBAMM CC(C)(C)NS(=O)(=O)[N-]c1ccccc1[N+](=O)[O-] ZINC000004005472 368731495 /nfs/dbraw/zinc/73/14/95/368731495.db2.gz ISUYNHZTDVMOFO-UHFFFAOYSA-N -1 1 273.314 1.640 50 5 CDBAMM Cc1cnc(N2CCc3c([n-][nH]c3=O)C2)c([N+](=O)[O-])c1 ZINC000585136664 342216073 /nfs/dbraw/zinc/21/60/73/342216073.db2.gz OTJVOWUCMBDFCB-UHFFFAOYSA-N -1 1 275.268 1.290 50 5 CDBAMM O=c1[nH]c(C=Cc2cccc(O)c2)nc([O-])c1[N+](=O)[O-] ZINC000009010340 170361404 /nfs/dbraw/zinc/36/14/04/170361404.db2.gz KSRHMBTWFQIUCI-PLNGDYQASA-N -1 1 275.220 1.260 50 5 CDBAMM O=c1[nH]c(C=Cc2ccc(O)cc2)nc([O-])c1[N+](=O)[O-] ZINC000017723485 364148008 /nfs/dbraw/zinc/14/80/08/364148008.db2.gz NWHGFUWNZRJJDN-ZZXKWVIFSA-N -1 1 275.220 1.260 50 5 CDBAMM Cc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)o1 ZINC000013608329 357197382 /nfs/dbraw/zinc/19/73/82/357197382.db2.gz FHJNVNQHBXQUCN-SNAWJCMRSA-N -1 1 263.209 1.456 50 5 CDBAMM COc1ccccc1Nc1[n-]c(=NN)nc(C)c1[N+](=O)[O-] ZINC000005394130 170094325 /nfs/dbraw/zinc/09/43/25/170094325.db2.gz UWQOXAZHMGZNMO-UHFFFAOYSA-N -1 1 290.283 1.731 50 5 CDBAMM O=C1[N-]C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)S1 ZINC000013549424 280278092 /nfs/dbraw/zinc/27/80/92/280278092.db2.gz DWADLBIRAWMTCN-YVMONPNESA-N -1 1 250.235 1.919 50 5 CDBAMM C[C@@H]1CCC[C@@H](NC(=O)c2cc([N+](=O)[O-])c[n-]c2=O)C1 ZINC000030015247 375542297 /nfs/dbraw/zinc/54/22/97/375542297.db2.gz URHVPKFATWOURY-RKDXNWHRSA-N -1 1 279.296 1.592 50 5 CDBAMM O=C([N-]c1ncc([N+](=O)[O-])s1)c1ccc([N+](=O)[O-])o1 ZINC000004151089 375895741 /nfs/dbraw/zinc/89/57/41/375895741.db2.gz NRCXOZCUBHZNJE-UHFFFAOYSA-N -1 1 284.209 1.805 50 5 CDBAMM O=C([O-])[C@@H]1Cc2nc[nH]c2[C@H](c2cccc([N+](=O)[O-])c2)N1 ZINC000011919898 390917663 /nfs/dbraw/zinc/91/76/63/390917663.db2.gz FZZIZIKYNJDVFZ-QWRGUYRKSA-N -1 1 288.263 1.006 50 5 biogenic CDBAMM COc1cc([N+](=O)[O-])ccc1Nc1nc([O-])cs1 ZINC000004951411 170044897 /nfs/dbraw/zinc/04/48/97/170044897.db2.gz FUDVBVUENMBNBV-UHFFFAOYSA-N -1 1 267.266 1.645 50 5 CDBAMM O=C([N-]c1ccccc1[N+](=O)[O-])c1csnn1 ZINC000008673444 280041673 /nfs/dbraw/zinc/04/16/73/280041673.db2.gz KIEGBNGTDRNWAH-UHFFFAOYSA-N -1 1 250.239 1.699 50 5 CDBAMM O=c1ccc(-c2nc3cc([N+](=O)[O-])ccc3[n-]2)n[nH]1 ZINC000003681396 280369732 /nfs/dbraw/zinc/36/97/32/280369732.db2.gz VLMJUYQJXCZRIL-UHFFFAOYSA-N -1 1 257.209 1.634 50 5 CDBAMM