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-])c1ccc(C[N@@H+]2CCc3ccccc3C2)s1 ZINC000019537033 368757219 /nfs/dbraw/zinc/75/72/19/368757219.db2.gz QCTWJUIVLGYBAQ-UHFFFAOYSA-N 1 2 274.345 3.215 50 5 CGBALO O=[N+]([O-])c1ccc(C[N@H+]2CCc3ccccc3C2)s1 ZINC000019537033 368757222 /nfs/dbraw/zinc/75/72/22/368757222.db2.gz QCTWJUIVLGYBAQ-UHFFFAOYSA-N 1 2 274.345 3.215 50 5 CGBALO Cc1ccc(C[NH2+]Cc2cc(O)ccc2[N+](=O)[O-])cc1F ZINC000089643387 370044528 /nfs/dbraw/zinc/04/45/28/370044528.db2.gz RJROHXCKFSPTCB-UHFFFAOYSA-N 1 2 290.294 3.038 50 5 CGBALO CC(C)Cn1cc[nH+]c1CNc1cccc(F)c1[N+](=O)[O-] ZINC000095429646 370191620 /nfs/dbraw/zinc/19/16/20/370191620.db2.gz GRIQAHZYWSNSGF-UHFFFAOYSA-N 1 2 292.314 3.199 50 5 CGBALO O=[N+]([O-])c1ccc(C[NH2+][C@H]2CCc3ccccc32)cc1O ZINC000069591364 175841645 /nfs/dbraw/zinc/84/16/45/175841645.db2.gz GUZNYMYDQGYXCB-AWEZNQCLSA-N 1 2 284.315 3.078 50 5 CGBALO CC(C)([NH2+]Cc1cc(O)ccc1[N+](=O)[O-])c1ccccc1 ZINC000079046031 369960164 /nfs/dbraw/zinc/96/01/64/369960164.db2.gz OFFXXEQRRGIRHZ-UHFFFAOYSA-N 1 2 286.331 3.325 50 5 CGBALO O=[N+]([O-])c1ccc(-c2cn3c([nH+]2)Cc2ccccc2C3)cc1 ZINC000000337639 285104193 /nfs/dbraw/zinc/10/41/93/285104193.db2.gz DLEVFVJSSPMBPF-UHFFFAOYSA-N 1 2 291.310 3.411 50 5 CGBALO c1ccc2c(c1)[nH+]c(N1CCOCC1)c1ccccc21 ZINC000019205347 368745831 /nfs/dbraw/zinc/74/58/31/368745831.db2.gz SYUYWVFBFIUJND-UHFFFAOYSA-N 1 2 264.328 3.225 50 5 CGBALO Cc1ccc2[nH+]c(COc3ccc([N+](=O)[O-])cc3)cn2c1 ZINC000008134307 170320629 /nfs/dbraw/zinc/32/06/29/170320629.db2.gz FPXQWPQGHFRWRO-UHFFFAOYSA-N 1 2 283.287 3.130 50 5 CGBALO O=[N+]([O-])c1cccc(C[N@@H+]2CCc3sccc3C2)c1 ZINC000021418165 171303697 /nfs/dbraw/zinc/30/36/97/171303697.db2.gz XTFHRDRHCOXKLJ-UHFFFAOYSA-N 1 2 274.345 3.215 50 5 CGBALO O=[N+]([O-])c1cccc(C[N@H+]2CCc3sccc3C2)c1 ZINC000021418165 171303698 /nfs/dbraw/zinc/30/36/98/171303698.db2.gz XTFHRDRHCOXKLJ-UHFFFAOYSA-N 1 2 274.345 3.215 50 5 CGBALO O=[N+]([O-])c1cccnc1Nc1ccc(N2CCCCC2)[nH+]c1 ZINC000012516088 368615980 /nfs/dbraw/zinc/61/59/80/368615980.db2.gz OJHQTQQCWDVSFT-UHFFFAOYSA-N 1 2 299.334 3.119 50 5 CGBALO CCc1cc(NCC2CC2)nc(-c2ccc([N+](=O)[O-])cc2)[nH+]1 ZINC000064905640 369662027 /nfs/dbraw/zinc/66/20/27/369662027.db2.gz KALIYBUMFDXNCZ-UHFFFAOYSA-N 1 2 298.346 3.436 50 5 CGBALO O=[N+]([O-])c1ccc(C[NH2+][C@@H]2CCc3ccccc32)cc1O ZINC000069591370 369764500 /nfs/dbraw/zinc/76/45/00/369764500.db2.gz GUZNYMYDQGYXCB-CQSZACIVSA-N 1 2 284.315 3.078 50 5 CGBALO Cn1cc[nH+]c1/C=C/c1ccc2c(cccc2[N+](=O)[O-])n1 ZINC000071799386 369812276 /nfs/dbraw/zinc/81/22/76/369812276.db2.gz MBKWBGQRXHWYPA-SOFGYWHQSA-N 1 2 280.287 3.047 50 5 CGBALO O=[N+]([O-])c1ccccc1NCCc1[nH]c2ccccc2[nH+]1 ZINC000007128712 170267977 /nfs/dbraw/zinc/26/79/77/170267977.db2.gz LSHJLWUBUPQGHR-UHFFFAOYSA-N 1 2 282.303 3.126 50 5 CGBALO O=[N+]([O-])c1cccnc1Nc1ccc([NH+]2CCCC2)cc1 ZINC000009367614 170374766 /nfs/dbraw/zinc/37/47/66/170374766.db2.gz JSUSLTBBBMXXGH-UHFFFAOYSA-N 1 2 284.319 3.334 50 5 CGBALO Cc1c[nH+]ccc1NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1 ZINC000134874773 371370127 /nfs/dbraw/zinc/37/01/27/371370127.db2.gz YXHHGLNCVHDRQW-UHFFFAOYSA-N 1 2 291.694 3.204 50 5 CGBALO Cc1cnc(Oc2cccc(-n3cc[nH+]c3)c2)c([N+](=O)[O-])c1 ZINC000078665456 345618488 /nfs/dbraw/zinc/61/84/88/345618488.db2.gz DHKMLZQICNBGOD-UHFFFAOYSA-N 1 2 296.286 3.276 50 5 CGBALO Cc1cc([C@@H]2CCC[N@@H+]2Cc2ccccc2[N+](=O)[O-])no1 ZINC000023053711 368815528 /nfs/dbraw/zinc/81/55/28/368815528.db2.gz XCPCXVDTWPNTBJ-HNNXBMFYSA-N 1 2 287.319 3.228 50 5 CGBALO Cc1cc([C@@H]2CCC[N@H+]2Cc2ccccc2[N+](=O)[O-])no1 ZINC000023053711 368815534 /nfs/dbraw/zinc/81/55/34/368815534.db2.gz XCPCXVDTWPNTBJ-HNNXBMFYSA-N 1 2 287.319 3.228 50 5 CGBALO Cc1cccn2cc(COc3cccc([N+](=O)[O-])c3)[nH+]c12 ZINC000000125931 368295599 /nfs/dbraw/zinc/29/55/99/368295599.db2.gz CPOAKCPFMSPSNA-UHFFFAOYSA-N 1 2 283.287 3.130 50 5 CGBALO CCn1cc[nH+]c1CNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000051921971 369458731 /nfs/dbraw/zinc/45/87/31/369458731.db2.gz KFSVUDJNTQGRFF-UHFFFAOYSA-N 1 2 280.715 3.077 50 5 CGBALO Cc1cc([C@H]2CCC[N@@H+]2Cc2cccc([N+](=O)[O-])c2)no1 ZINC000027880242 368876902 /nfs/dbraw/zinc/87/69/02/368876902.db2.gz SAHDTBDSVUKSIV-OAHLLOKOSA-N 1 2 287.319 3.228 50 5 CGBALO Cc1cc([C@H]2CCC[N@H+]2Cc2cccc([N+](=O)[O-])c2)no1 ZINC000027880242 368876908 /nfs/dbraw/zinc/87/69/08/368876908.db2.gz SAHDTBDSVUKSIV-OAHLLOKOSA-N 1 2 287.319 3.228 50 5 CGBALO Cc1cc([C@H]2CCC[N@@H+]2Cc2ccccc2[N+](=O)[O-])no1 ZINC000023053712 368816037 /nfs/dbraw/zinc/81/60/37/368816037.db2.gz XCPCXVDTWPNTBJ-OAHLLOKOSA-N 1 2 287.319 3.228 50 5 CGBALO Cc1cc([C@H]2CCC[N@H+]2Cc2ccccc2[N+](=O)[O-])no1 ZINC000023053712 368816047 /nfs/dbraw/zinc/81/60/47/368816047.db2.gz XCPCXVDTWPNTBJ-OAHLLOKOSA-N 1 2 287.319 3.228 50 5 CGBALO Cc1ccc(CNc2cc[nH+]cc2F)cc1[N+](=O)[O-] ZINC000192149984 375703343 /nfs/dbraw/zinc/70/33/43/375703343.db2.gz OWZQXVUONMIQHE-UHFFFAOYSA-N 1 2 261.256 3.049 50 5 CGBALO O=[N+]([O-])c1ccc(SCCn2cc[nH+]c2)c(Cl)c1 ZINC000095940949 185036739 /nfs/dbraw/zinc/03/67/39/185036739.db2.gz OWHRJKXYVDJGOK-UHFFFAOYSA-N 1 2 283.740 3.237 50 5 CGBALO O=[N+]([O-])c1ccc(O)cc1C[NH+]1CCCCCCC1 ZINC000000213503 640918634 /nfs/dbraw/zinc/91/86/34/640918634.db2.gz NDCCNIDIXGNHQO-UHFFFAOYSA-N 1 2 264.325 3.067 50 5 CGBALO Cn1cc[nH+]c1/C=C\c1ccc2c(cccc2[N+](=O)[O-])n1 ZINC000103907822 397649509 /nfs/dbraw/zinc/64/95/09/397649509.db2.gz MBKWBGQRXHWYPA-VURMDHGXSA-N 1 2 280.287 3.047 50 5 CGBALO COc1cc(C[NH+]2CCCCCCC2)cc([N+](=O)[O-])c1O ZINC000004978632 170048067 /nfs/dbraw/zinc/04/80/67/170048067.db2.gz KWWILLJKNAEEQW-UHFFFAOYSA-N 1 2 294.351 3.075 50 5 CGBALO Cc1ccc2[nH+]c(-c3ccc([N+](=O)[O-])cc3)cn2c1 ZINC000000197817 368312390 /nfs/dbraw/zinc/31/23/90/368312390.db2.gz PCHSIVKWNPZZPW-UHFFFAOYSA-N 1 2 253.261 3.218 50 5 CGBALO Cc1cnc(C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C2CC2)o1 ZINC000130220540 371017955 /nfs/dbraw/zinc/01/79/55/371017955.db2.gz VMBWWDPYRVPFEE-UHFFFAOYSA-N 1 2 287.319 3.056 50 5 CGBALO Cc1cnc(C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C2CC2)o1 ZINC000130220540 371017961 /nfs/dbraw/zinc/01/79/61/371017961.db2.gz VMBWWDPYRVPFEE-UHFFFAOYSA-N 1 2 287.319 3.056 50 5 CGBALO CC[N@H+](Cc1nccs1)Cc1cccc([N+](=O)[O-])c1 ZINC000084777537 541934675 /nfs/dbraw/zinc/93/46/75/541934675.db2.gz NMCAHKGTMXLDIU-UHFFFAOYSA-N 1 2 277.349 3.073 50 5 CGBALO CC[N@@H+](Cc1nccs1)Cc1cccc([N+](=O)[O-])c1 ZINC000084777537 541934676 /nfs/dbraw/zinc/93/46/76/541934676.db2.gz NMCAHKGTMXLDIU-UHFFFAOYSA-N 1 2 277.349 3.073 50 5 CGBALO Cc1csc(C(C)(C)[NH2+]Cc2ccccc2[N+](=O)[O-])n1 ZINC000118849099 370627844 /nfs/dbraw/zinc/62/78/44/370627844.db2.gz RUDSLGWJKUOGGQ-UHFFFAOYSA-N 1 2 291.376 3.385 50 5 CGBALO O=[N+]([O-])c1ccc2c(c1)C[N@@H+](Cc1ccccc1)C2 ZINC000038844511 174157011 /nfs/dbraw/zinc/15/70/11/174157011.db2.gz YOSBGQUETRDJDU-UHFFFAOYSA-N 1 2 254.289 3.111 50 5 CGBALO O=[N+]([O-])c1ccc2c(c1)C[N@H+](Cc1ccccc1)C2 ZINC000038844511 174157014 /nfs/dbraw/zinc/15/70/14/174157014.db2.gz YOSBGQUETRDJDU-UHFFFAOYSA-N 1 2 254.289 3.111 50 5 CGBALO Cc1[nH]c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2[nH+]1 ZINC000010895952 368587445 /nfs/dbraw/zinc/58/74/45/368587445.db2.gz DQOUPZIYYHVXLC-UHFFFAOYSA-N 1 2 296.286 3.032 50 5 CGBALO Cc1[nH]c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2[nH+]1 ZINC000010895952 368587447 /nfs/dbraw/zinc/58/74/47/368587447.db2.gz DQOUPZIYYHVXLC-UHFFFAOYSA-N 1 2 296.286 3.032 50 5 CGBALO CC[N@H+](Cc1ccccn1)Cc1ccc([N+](=O)[O-])cc1F ZINC000089969262 370054083 /nfs/dbraw/zinc/05/40/83/370054083.db2.gz HAYKORBDHKWNGA-UHFFFAOYSA-N 1 2 289.310 3.151 50 5 CGBALO CC[N@@H+](Cc1ccccn1)Cc1ccc([N+](=O)[O-])cc1F ZINC000089969262 370054085 /nfs/dbraw/zinc/05/40/85/370054085.db2.gz HAYKORBDHKWNGA-UHFFFAOYSA-N 1 2 289.310 3.151 50 5 CGBALO O=[N+]([O-])c1ccc([C@H]2[NH2+]CCCN2Cc2ccccc2)cc1 ZINC000019320991 368748995 /nfs/dbraw/zinc/74/89/95/368748995.db2.gz JSDHCEQSDXLMIB-KRWDZBQOSA-N 1 2 297.358 3.089 50 5 CGBALO O=[N+]([O-])c1cccc(Cn2c[nH+]c3cc(F)c(F)cc32)c1 ZINC000024380273 368830622 /nfs/dbraw/zinc/83/06/22/368830622.db2.gz MHOCXHAOFPAXBX-UHFFFAOYSA-N 1 2 289.241 3.271 50 5 CGBALO Nc1[nH+]c2c(c3c4ccccc4oc(=O)c13)CCCCC2 ZINC000095299521 370177508 /nfs/dbraw/zinc/17/75/08/370177508.db2.gz URYXWVRUZMNEGT-UHFFFAOYSA-N 1 2 280.327 3.192 50 5 CGBALO COc1ccc2c(c1)[nH]c1c2[nH+]c2cc(C)ccn21 ZINC000045067932 369274978 /nfs/dbraw/zinc/27/49/78/369274978.db2.gz DRMRPIYNRQGCJN-UHFFFAOYSA-N 1 2 251.289 3.286 50 5 CGBALO O=[N+]([O-])c1cccc(-c2cn3c([nH+]2)Cc2ccccc2C3)c1 ZINC000000337641 285152728 /nfs/dbraw/zinc/15/27/28/285152728.db2.gz LBRLJERWEFMOLH-UHFFFAOYSA-N 1 2 291.310 3.411 50 5 CGBALO Cc1cc(C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000097039890 280394131 /nfs/dbraw/zinc/39/41/31/280394131.db2.gz CQXWMIZJICDBSE-UHFFFAOYSA-N 1 2 285.303 3.167 50 5 CGBALO O=[N+]([O-])c1ccc(COc2ccccc2-n2cc[nH+]c2)cc1 ZINC000072311096 345409447 /nfs/dbraw/zinc/40/94/47/345409447.db2.gz IIYCTMKOJCURTE-UHFFFAOYSA-N 1 2 295.298 3.360 50 5 CGBALO Cc1nc(C[NH2+]Cc2ccc(Cl)c([N+](=O)[O-])c2)cs1 ZINC000058139174 369555644 /nfs/dbraw/zinc/55/56/44/369555644.db2.gz QUDPKCFDLIRKPP-UHFFFAOYSA-N 1 2 297.767 3.303 50 5 CGBALO Cc1[nH+]c(N)c2c(c3ccccc3oc2=O)c1C(C)C ZINC000226761351 376371727 /nfs/dbraw/zinc/37/17/27/376371727.db2.gz JYKKPWHIDUUHSO-UHFFFAOYSA-N 1 2 268.316 3.355 50 5 CGBALO O=[N+]([O-])c1ccc(Cc2[nH]c3cc(F)c(F)cc3[nH+]2)cc1 ZINC000075252040 345498480 /nfs/dbraw/zinc/49/84/80/345498480.db2.gz WSDLXKBPDJJBTK-UHFFFAOYSA-N 1 2 289.241 3.340 50 5 CGBALO Cc1ccn2cc(CNc3ccccc3[N+](=O)[O-])[nH+]c2c1 ZINC000058154712 369555789 /nfs/dbraw/zinc/55/57/89/369555789.db2.gz UAGPXUGDZDTBIP-UHFFFAOYSA-N 1 2 282.303 3.163 50 5 CGBALO Cc1[nH+]c2ccccc2n1-c1ccc([N+](=O)[O-])cc1 ZINC000003471162 282076062 /nfs/dbraw/zinc/07/60/62/282076062.db2.gz FKAKCQMIWJTHBV-UHFFFAOYSA-N 1 2 253.261 3.242 50 5 CGBALO CC[C@@H]1CCCC[N@@H+]1Cc1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000004987876 170049651 /nfs/dbraw/zinc/04/96/51/170049651.db2.gz ONYCEDLEPFGXNN-GFCCVEGCSA-N 1 2 294.351 3.074 50 5 CGBALO CC[C@@H]1CCCC[N@H+]1Cc1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000004987876 170049652 /nfs/dbraw/zinc/04/96/52/170049652.db2.gz ONYCEDLEPFGXNN-GFCCVEGCSA-N 1 2 294.351 3.074 50 5 CGBALO Cc1cc(C(=[NH2+])c2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000006280646 170188513 /nfs/dbraw/zinc/18/85/13/170188513.db2.gz SSSHPYBJKXLWKZ-UHFFFAOYSA-N 1 2 285.259 3.228 50 5 CGBALO O=[N+]([O-])c1ccc([C@@H]2[NH2+]CCCN2Cc2ccccc2)cc1 ZINC000019324402 368748262 /nfs/dbraw/zinc/74/82/62/368748262.db2.gz JSDHCEQSDXLMIB-QGZVFWFLSA-N 1 2 297.358 3.089 50 5 CGBALO Cc1[nH]c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2[nH+]1 ZINC000013140504 368645275 /nfs/dbraw/zinc/64/52/75/368645275.db2.gz PSTARAUKNNWSCH-UHFFFAOYSA-N 1 2 296.286 3.032 50 5 CGBALO Cc1[nH]c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2[nH+]1 ZINC000013140504 368645281 /nfs/dbraw/zinc/64/52/81/368645281.db2.gz PSTARAUKNNWSCH-UHFFFAOYSA-N 1 2 296.286 3.032 50 5 CGBALO Cc1cccn2cc(-c3cccc([N+](=O)[O-])c3)[nH+]c12 ZINC000001393764 281404894 /nfs/dbraw/zinc/40/48/94/281404894.db2.gz XEHFGVSJJRRHAB-UHFFFAOYSA-N 1 2 253.261 3.218 50 5 CGBALO Cc1cccn2cc(COc3ccc([N+](=O)[O-])cc3)[nH+]c12 ZINC000008216714 368573954 /nfs/dbraw/zinc/57/39/54/368573954.db2.gz SFDOSVJGUYWYKG-UHFFFAOYSA-N 1 2 283.287 3.130 50 5 CGBALO Cc1cc([N+](=O)[O-])ccc1NCCc1[nH+]ccn1C(F)F ZINC000080611080 369992412 /nfs/dbraw/zinc/99/24/12/369992412.db2.gz XLOIBSZBRLFADC-UHFFFAOYSA-N 1 2 296.277 3.149 50 5 CGBALO Cc1cc(C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C2CC2)no1 ZINC000130354341 371027653 /nfs/dbraw/zinc/02/76/53/371027653.db2.gz QRIRGEUNBRVEPV-UHFFFAOYSA-N 1 2 287.319 3.056 50 5 CGBALO Cc1cc(C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C2CC2)no1 ZINC000130354341 371027659 /nfs/dbraw/zinc/02/76/59/371027659.db2.gz QRIRGEUNBRVEPV-UHFFFAOYSA-N 1 2 287.319 3.056 50 5 CGBALO CCCCCOc1ccc(Cn2cc[nH+]c2)cc1[N+](=O)[O-] ZINC000001792000 528235404 /nfs/dbraw/zinc/23/54/04/528235404.db2.gz NWOVMCPAEWSAEF-UHFFFAOYSA-N 1 2 289.335 3.409 50 5 CGBALO Cc1[nH+]c2ccccc2n1CCOc1ccc([N+](=O)[O-])cc1 ZINC000000255359 368325478 /nfs/dbraw/zinc/32/54/78/368325478.db2.gz IELBMTPOEINEAN-UHFFFAOYSA-N 1 2 297.314 3.332 50 5 CGBALO CC(C)Cn1cc[nH+]c1CNc1ccc([N+](=O)[O-])cc1 ZINC000095429650 370191281 /nfs/dbraw/zinc/19/12/81/370191281.db2.gz JHWPXQORTHCVMM-UHFFFAOYSA-N 1 2 274.324 3.059 50 5 CGBALO C[C@@H]1CCc2[nH+]c(N)c3c(c4ccccc4oc3=O)c2C1 ZINC000103571403 370332235 /nfs/dbraw/zinc/33/22/35/370332235.db2.gz YZQNEAUAAMPGIY-SECBINFHSA-N 1 2 280.327 3.048 50 5 CGBALO COCCn1c(C)c(C)c2c1ncn1c3ccccc3[nH+]c21 ZINC000006665110 397603215 /nfs/dbraw/zinc/60/32/15/397603215.db2.gz YZDKHLWVIFQQGF-UHFFFAOYSA-N 1 2 294.358 3.100 50 5 CGBALO O=C(c1ccccc1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000005264196 170081172 /nfs/dbraw/zinc/08/11/72/170081172.db2.gz JVXBEKWPVLARKV-UHFFFAOYSA-N 1 2 293.282 3.012 50 5 CGBALO Cc1nc(C[NH2+]C(C)(C)c2ccc([N+](=O)[O-])cc2)cs1 ZINC000080347018 369986656 /nfs/dbraw/zinc/98/66/56/369986656.db2.gz KMPNKTARRXVRCM-UHFFFAOYSA-N 1 2 291.376 3.385 50 5 CGBALO CC(C)[C@H](Nc1ncc([N+](=O)[O-])cc1Cl)c1[nH]cc[nH+]1 ZINC000285692295 196368243 /nfs/dbraw/zinc/36/82/43/196368243.db2.gz QRXIXIBWPULUHZ-JTQLQIEISA-N 1 2 295.730 3.176 50 5 CGBALO Cc1c[nH+]ccc1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000069515828 369762120 /nfs/dbraw/zinc/76/21/20/369762120.db2.gz VFBAKUQGTQZCRK-UHFFFAOYSA-N 1 2 291.694 3.204 50 5 CGBALO C[C@H]1CCc2[nH+]c(N)c3c(c4ccccc4oc3=O)c2C1 ZINC000103571409 370331922 /nfs/dbraw/zinc/33/19/22/370331922.db2.gz YZQNEAUAAMPGIY-VIFPVBQESA-N 1 2 280.327 3.048 50 5 CGBALO CC[C@H]1CCCC[N@@H+]1Cc1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000004987880 170049550 /nfs/dbraw/zinc/04/95/50/170049550.db2.gz ONYCEDLEPFGXNN-LBPRGKRZSA-N 1 2 294.351 3.074 50 5 CGBALO CC[C@H]1CCCC[N@H+]1Cc1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000004987880 170049552 /nfs/dbraw/zinc/04/95/52/170049552.db2.gz ONYCEDLEPFGXNN-LBPRGKRZSA-N 1 2 294.351 3.074 50 5 CGBALO Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c[nH+]1 ZINC000091302116 281511876 /nfs/dbraw/zinc/51/18/76/281511876.db2.gz JMLCVCGQBRZYOZ-UHFFFAOYSA-N 1 2 271.198 3.108 50 5 CGBALO [NH2+]=C1c2ccccc2CN1c1ccc(F)c([N+](=O)[O-])c1 ZINC000003235098 283271187 /nfs/dbraw/zinc/27/11/87/283271187.db2.gz NGVUVWZCLSNJSG-UHFFFAOYSA-N 1 2 271.251 3.079 50 5 CGBALO Cc1cc([C@@H]2CCC[N@@H+]2Cc2cccc([N+](=O)[O-])c2)no1 ZINC000027880236 368877428 /nfs/dbraw/zinc/87/74/28/368877428.db2.gz SAHDTBDSVUKSIV-HNNXBMFYSA-N 1 2 287.319 3.228 50 5 CGBALO Cc1cc([C@@H]2CCC[N@H+]2Cc2cccc([N+](=O)[O-])c2)no1 ZINC000027880236 368877429 /nfs/dbraw/zinc/87/74/29/368877429.db2.gz SAHDTBDSVUKSIV-HNNXBMFYSA-N 1 2 287.319 3.228 50 5 CGBALO O=[N+]([O-])c1ccccc1Cn1c[nH+]c2cc(F)c(F)cc21 ZINC000024425755 285162781 /nfs/dbraw/zinc/16/27/81/285162781.db2.gz WPLOLFNWPULWGN-UHFFFAOYSA-N 1 2 289.241 3.271 50 5 CGBALO O=[N+]([O-])c1ccc(Cc2[nH]c3ccccc3[nH+]2)cc1 ZINC000000254802 368325930 /nfs/dbraw/zinc/32/59/30/368325930.db2.gz GDPNXLZOMJULAA-UHFFFAOYSA-N 1 2 253.261 3.062 50 5 CGBALO Cn1c2ccccc2n2cc(-c3ccc([N+](=O)[O-])cc3)[nH+]c12 ZINC000000275080 368330994 /nfs/dbraw/zinc/33/09/94/368330994.db2.gz IBVRCTVMEOHDDP-UHFFFAOYSA-N 1 2 292.298 3.401 50 5 CGBALO CC[N@H+](Cc1ccccn1)Cc1cc(F)ccc1[N+](=O)[O-] ZINC000089969315 370053740 /nfs/dbraw/zinc/05/37/40/370053740.db2.gz UPDCPWDBUJRPBO-UHFFFAOYSA-N 1 2 289.310 3.151 50 5 CGBALO CC[N@@H+](Cc1ccccn1)Cc1cc(F)ccc1[N+](=O)[O-] ZINC000089969315 370053748 /nfs/dbraw/zinc/05/37/48/370053748.db2.gz UPDCPWDBUJRPBO-UHFFFAOYSA-N 1 2 289.310 3.151 50 5 CGBALO