smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNC(=O)CN1CC[NH+](CCOc2cccc([N+](=O)[O-])c2)CC1 ZINC000036393217 436258107 /nfs/dbraw/zinc/25/81/07/436258107.db2.gz RVNSXKQIHRCWTJ-UHFFFAOYSA-N 1 2 336.392 0.727 50 5 ECBALO O=C(NC(=S)NCC[NH+]1CCOCC1)c1cccc([N+](=O)[O-])c1 ZINC000019884665 202025216 /nfs/dbraw/zinc/02/52/16/202025216.db2.gz HWOQUZZIKJUFRD-UHFFFAOYSA-N 1 2 338.389 0.531 50 5 ECBALO COc1ccc(C(=O)NC[C@H](O)C[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000020123808 202032639 /nfs/dbraw/zinc/03/26/39/202032639.db2.gz DSZTWLYHUIMAAF-LBPRGKRZSA-N 1 2 339.348 0.026 50 5 ECBALO Cc1nn(CCC(=O)N[C@H](C)C[NH+]2CCOCC2)c(C)c1[N+](=O)[O-] ZINC000022247856 202082230 /nfs/dbraw/zinc/08/22/30/202082230.db2.gz DEVIUNJDNMPKFQ-LLVKDONJSA-N 1 2 339.396 0.635 50 5 ECBALO NC(=O)C1CC[NH+]([C@@H]2CC(=O)N(c3ccccc3[N+](=O)[O-])C2=O)CC1 ZINC000004572979 210224957 /nfs/dbraw/zinc/22/49/57/210224957.db2.gz PIPKHAGNNZMNQJ-CYBMUJFWSA-N 1 2 346.343 0.424 50 5 ECBALO O=C(NCC[NH+]1CCOCC1)c1cc2cc([N+](=O)[O-])ccc2oc1=O ZINC000020192934 202034650 /nfs/dbraw/zinc/03/46/50/202034650.db2.gz WWXLONXPIRKIEZ-UHFFFAOYSA-N 1 2 347.327 0.763 50 5 ECBALO NC(=O)C1CC[NH+]([C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)CC1 ZINC000018244419 436104254 /nfs/dbraw/zinc/10/42/54/436104254.db2.gz PYDQMMKPZXFEPS-CYBMUJFWSA-N 1 2 346.343 0.424 50 5 ECBALO O=C(c1cc([N+](=O)[O-])c[nH]c1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000016494665 436092881 /nfs/dbraw/zinc/09/28/81/436092881.db2.gz YJEWWVBLHUVURR-UHFFFAOYSA-N 1 2 329.316 0.641 50 5 ECBALO O=[N+]([O-])c1cccc(S(=O)(=O)NCCC[NH+]2CCOCC2)c1 ZINC000019596466 202014802 /nfs/dbraw/zinc/01/48/02/202014802.db2.gz HJLKJTHYIKXTNX-UHFFFAOYSA-N 1 2 329.378 0.595 50 5 ECBALO C[C@H](O)C[NH+]1CCN(c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1 ZINC000069663924 203033978 /nfs/dbraw/zinc/03/39/78/203033978.db2.gz NEBWNICFTOQHQJ-NSHDSACASA-N 1 2 343.405 0.501 50 5 ECBALO COC[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000071921592 203151389 /nfs/dbraw/zinc/15/13/89/203151389.db2.gz HDDXWSVBBQGINA-GFCCVEGCSA-N 1 2 343.405 0.936 50 5 ECBALO CN(C)C(=O)CN1CC[NH+](CCOc2cccc([N+](=O)[O-])c2)CC1 ZINC000036394744 213097174 /nfs/dbraw/zinc/09/71/74/213097174.db2.gz ZKWPSYPZXHPUEM-UHFFFAOYSA-N 1 2 336.392 0.679 50 5 ECBALO CN(C)C(=O)C[NH+]1CCN(CCOc2cccc([N+](=O)[O-])c2)CC1 ZINC000036394744 213097178 /nfs/dbraw/zinc/09/71/78/213097178.db2.gz ZKWPSYPZXHPUEM-UHFFFAOYSA-N 1 2 336.392 0.679 50 5 ECBALO C[C@@H](CNC(=O)CCn1cc([N+](=O)[O-])cn1)[N@@H+]1CCOC[C@@H]1C ZINC000071900321 436028739 /nfs/dbraw/zinc/02/87/39/436028739.db2.gz NTBDUNOMZPBNRM-RYUDHWBXSA-N 1 2 325.369 0.407 50 5 ECBALO C[C@@H](CNC(=O)CCn1cc([N+](=O)[O-])cn1)[N@H+]1CCOC[C@@H]1C ZINC000071900321 436028747 /nfs/dbraw/zinc/02/87/47/436028747.db2.gz NTBDUNOMZPBNRM-RYUDHWBXSA-N 1 2 325.369 0.407 50 5 ECBALO CCOC(=O)C[N@@H+]1CCCN(c2c([N+](=O)[O-])nc(C)n2C)CC1 ZINC000071904173 436027155 /nfs/dbraw/zinc/02/71/55/436027155.db2.gz DKPKUIZLHOHJHC-UHFFFAOYSA-N 1 2 325.369 0.712 50 5 ECBALO CCOC(=O)C[N@H+]1CCCN(c2c([N+](=O)[O-])nc(C)n2C)CC1 ZINC000071904173 436027160 /nfs/dbraw/zinc/02/71/60/436027160.db2.gz DKPKUIZLHOHJHC-UHFFFAOYSA-N 1 2 325.369 0.712 50 5 ECBALO CC(C)NC(=O)C[NH+]1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1 ZINC000024586262 436134915 /nfs/dbraw/zinc/13/49/15/436134915.db2.gz FSKGXWDJSGNLTH-UHFFFAOYSA-N 1 2 349.391 0.340 50 5 ECBALO O=[N+]([O-])c1ccccc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000019286420 436107091 /nfs/dbraw/zinc/10/70/91/436107091.db2.gz GSDXBEYNDGXYBB-UHFFFAOYSA-N 1 2 329.378 0.595 50 5 ECBALO CCNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000034864597 212992514 /nfs/dbraw/zinc/99/25/14/212992514.db2.gz YVYCEQYWQGNPPH-UHFFFAOYSA-N 1 2 328.394 0.963 50 5 ECBALO Nc1nonc1OCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000055441205 132195262 /nfs/dbraw/zinc/19/52/62/132195262.db2.gz QQIONKJGSZDMJO-UHFFFAOYSA-N 1 2 334.336 0.761 50 5 ECBALO CN(C)S(=O)(=O)N1CC[NH+](CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000048355112 436450665 /nfs/dbraw/zinc/45/06/65/436450665.db2.gz HNVHTILJJDERDY-UHFFFAOYSA-N 1 2 342.421 0.561 50 5 ECBALO C[NH+]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 ZINC000020168497 212108377 /nfs/dbraw/zinc/10/83/77/212108377.db2.gz USNLADLUFBRDPY-UHFFFAOYSA-N 1 2 334.376 0.819 50 5 ECBALO NC(=O)C1CC[NH+]([C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)CC1 ZINC000100132372 219092783 /nfs/dbraw/zinc/09/27/83/219092783.db2.gz PYDQMMKPZXFEPS-ZDUSSCGKSA-N 1 2 346.343 0.424 50 5 ECBALO C[C@@H](CNC(=O)CCn1cc([N+](=O)[O-])cn1)[N@@H+]1CCOC[C@H]1C ZINC000071900320 436027210 /nfs/dbraw/zinc/02/72/10/436027210.db2.gz NTBDUNOMZPBNRM-NWDGAFQWSA-N 1 2 325.369 0.407 50 5 ECBALO C[C@@H](CNC(=O)CCn1cc([N+](=O)[O-])cn1)[N@H+]1CCOC[C@H]1C ZINC000071900320 436027215 /nfs/dbraw/zinc/02/72/15/436027215.db2.gz NTBDUNOMZPBNRM-NWDGAFQWSA-N 1 2 325.369 0.407 50 5 ECBALO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000012869843 436057565 /nfs/dbraw/zinc/05/75/65/436057565.db2.gz OLCYHEBKNIYEMW-UHFFFAOYSA-N 1 2 343.405 0.904 50 5 ECBALO Cn1ncc2c1nc[nH+]c2N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000025569605 436153775 /nfs/dbraw/zinc/15/37/75/436153775.db2.gz CYENPUFOPKCHTJ-UHFFFAOYSA-N 1 2 340.347 0.993 50 5 ECBALO Cc1nn(C)c(N2CC[NH+]([C@H](C)C(=O)NC3CC3)CC2)c1[N+](=O)[O-] ZINC000047331234 436415707 /nfs/dbraw/zinc/41/57/07/436415707.db2.gz UIKWAILHLNAHIB-LLVKDONJSA-N 1 2 336.396 0.426 50 5 ECBALO C[C@@H]1CN(c2cc(NS(C)(=O)=O)c([N+](=O)[O-])cc2F)CC[NH2+]1 ZINC000039931712 436262189 /nfs/dbraw/zinc/26/21/89/436262189.db2.gz FEJIDSZFTSZFEK-MRVPVSSYSA-N 1 2 332.357 0.904 50 5 ECBALO O=[N+]([O-])c1ccc(N[C@@H]2CC[N@H+](Cc3nnnn3C3CC3)C2)nc1 ZINC000072665092 216290143 /nfs/dbraw/zinc/29/01/43/216290143.db2.gz BRXQZYGIKMLVKZ-SNVBAGLBSA-N 1 2 330.352 0.998 50 5 ECBALO O=[N+]([O-])c1ccc(N[C@@H]2CC[N@@H+](Cc3nnnn3C3CC3)C2)nc1 ZINC000072665092 216290144 /nfs/dbraw/zinc/29/01/44/216290144.db2.gz BRXQZYGIKMLVKZ-SNVBAGLBSA-N 1 2 330.352 0.998 50 5 ECBALO O=C(Cn1cc([N+](=O)[O-])cn1)NCC1CC[NH+](CC(F)F)CC1 ZINC000408517795 438581777 /nfs/dbraw/zinc/58/17/77/438581777.db2.gz UKMSFFNHFJQFNT-UHFFFAOYSA-N 1 2 331.323 0.885 50 5 ECBALO COc1ccc(C(=O)NC[C@@H](O)C[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000020123806 212103865 /nfs/dbraw/zinc/10/38/65/212103865.db2.gz DSZTWLYHUIMAAF-GFCCVEGCSA-N 1 2 339.348 0.026 50 5 ECBALO COc1ccc(NC(=O)C[NH+]2CCC(C(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000006510528 436000333 /nfs/dbraw/zinc/00/03/33/436000333.db2.gz UZHBVYFNPZSACI-UHFFFAOYSA-N 1 2 336.348 0.739 50 5 ECBALO Cn1cnc([N+](=O)[O-])c1N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000022079774 436116653 /nfs/dbraw/zinc/11/66/53/436116653.db2.gz WYIZOZWFBYIAOT-UHFFFAOYSA-N 1 2 343.351 0.332 50 5 ECBALO NC(=O)c1ccc(C[NH+]2CCN(c3cnccn3)CC2)c([N+](=O)[O-])c1 ZINC000027634397 436180192 /nfs/dbraw/zinc/18/01/92/436180192.db2.gz AULDFDZYONRLEP-UHFFFAOYSA-N 1 2 342.359 0.806 50 5 ECBALO O=[N+]([O-])c1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000019286416 212010380 /nfs/dbraw/zinc/01/03/80/212010380.db2.gz UMAGPQFJLYCSOD-UHFFFAOYSA-N 1 2 329.378 0.595 50 5 ECBALO COC[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000071921591 436030916 /nfs/dbraw/zinc/03/09/16/436030916.db2.gz HDDXWSVBBQGINA-LBPRGKRZSA-N 1 2 343.405 0.936 50 5 ECBALO O=C(NCCCn1cc[nH+]c1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1 ZINC000012360644 211355772 /nfs/dbraw/zinc/35/57/72/211355772.db2.gz VAZBIVQVOHXYEH-UHFFFAOYSA-N 1 2 346.307 0.239 50 5 ECBALO CCN=C1NC2=NC(=Cc3ccc([N+](=O)[O-])o3)NN2C(=[NH+]CC)N1 ZINC000048554447 436454330 /nfs/dbraw/zinc/45/43/30/436454330.db2.gz VTBPABZBWIEUQV-CLFYSBASSA-N 1 2 332.324 0.607 50 5 ECBALO NC(=O)C[N@@H+]1CCCN(C(=O)/C=C\c2ccccc2[N+](=O)[O-])CC1 ZINC000097299788 219011380 /nfs/dbraw/zinc/01/13/80/219011380.db2.gz ZDHLRKHNTDWSPF-SREVYHEPSA-N 1 2 332.360 0.628 50 5 ECBALO NC(=O)C[N@H+]1CCCN(C(=O)/C=C\c2ccccc2[N+](=O)[O-])CC1 ZINC000097299788 219011384 /nfs/dbraw/zinc/01/13/84/219011384.db2.gz ZDHLRKHNTDWSPF-SREVYHEPSA-N 1 2 332.360 0.628 50 5 ECBALO NS(=O)(=O)c1ccc(NCCCn2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000005268339 435986928 /nfs/dbraw/zinc/98/69/28/435986928.db2.gz VFGFLUVHYXJUBY-UHFFFAOYSA-N 1 2 325.350 0.941 50 5 ECBALO C[C@H](CNC(=O)CCn1cc([N+](=O)[O-])cn1)[N@@H+]1CCOC[C@H]1C ZINC000241465932 436759649 /nfs/dbraw/zinc/75/96/49/436759649.db2.gz NTBDUNOMZPBNRM-VXGBXAGGSA-N 1 2 325.369 0.407 50 5 ECBALO C[C@H](CNC(=O)CCn1cc([N+](=O)[O-])cn1)[N@H+]1CCOC[C@H]1C ZINC000241465932 436759653 /nfs/dbraw/zinc/75/96/53/436759653.db2.gz NTBDUNOMZPBNRM-VXGBXAGGSA-N 1 2 325.369 0.407 50 5 ECBALO CC(=O)N1CC[NH+](CCNC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)CC1 ZINC000097299835 201385602 /nfs/dbraw/zinc/38/56/02/201385602.db2.gz IRIPSKWBKSPDTQ-DAXSKMNVSA-N 1 2 346.387 0.888 50 5 ECBALO C[NH+]1CCN(S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1 ZINC000065585697 290051425 /nfs/dbraw/zinc/05/14/25/290051425.db2.gz YKBQOHYCJRBLHE-UHFFFAOYSA-N 1 2 343.361 0.302 50 5 ECBALO Cc1ccc(N2CC[NH+](CCS(N)(=O)=O)CC2)c([N+](=O)[O-])c1 ZINC000269966507 436668565 /nfs/dbraw/zinc/66/85/65/436668565.db2.gz WGTDAKIGRWJKFD-UHFFFAOYSA-N 1 2 328.394 0.314 50 5 ECBALO CN1CC[N@H+](C)[C@H](CNC(=O)NCCc2cccc([N+](=O)[O-])c2)C1 ZINC000095442708 436495165 /nfs/dbraw/zinc/49/51/65/436495165.db2.gz JVRSOESMXUTCLR-OAHLLOKOSA-N 1 2 335.408 0.682 50 5 ECBALO CN1CC[N@@H+](C)[C@H](CNC(=O)NCCc2cccc([N+](=O)[O-])c2)C1 ZINC000095442708 436495168 /nfs/dbraw/zinc/49/51/68/436495168.db2.gz JVRSOESMXUTCLR-OAHLLOKOSA-N 1 2 335.408 0.682 50 5 ECBALO CN(C)c1cc(CNS(=O)(=O)c2ccc([N+](=O)[O-])nc2)cc[nH+]1 ZINC000069660955 203034685 /nfs/dbraw/zinc/03/46/85/203034685.db2.gz DDWGXHAUWIYUPK-UHFFFAOYSA-N 1 2 337.361 0.929 50 5 ECBALO O=C(NCC[NH+]1CCOCC1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1 ZINC000031214487 202204180 /nfs/dbraw/zinc/20/41/80/202204180.db2.gz LEBZUQLOWBNSSM-UHFFFAOYSA-N 1 2 345.359 0.843 50 5 ECBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1-n1cc[nH+]c1 ZINC000009154879 436033836 /nfs/dbraw/zinc/03/38/36/436033836.db2.gz IOIXQHFDKLIXNT-UHFFFAOYSA-N 1 2 338.345 0.801 50 5 ECBALO Cc1nn(C)c(N2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)c1[N+](=O)[O-] ZINC000047331233 436416575 /nfs/dbraw/zinc/41/65/75/436416575.db2.gz UIKWAILHLNAHIB-NSHDSACASA-N 1 2 336.396 0.426 50 5 ECBALO Nc1nc(NCC[NH+]2CCOCC2)nc(N2CCCC2)c1[N+](=O)[O-] ZINC000020330505 202037812 /nfs/dbraw/zinc/03/78/12/202037812.db2.gz FHXUMGUHPXYWDR-UHFFFAOYSA-N 1 2 337.384 0.311 50 5 ECBALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC3)c([N+](=O)[O-])c2)CC1 ZINC000012643923 436054099 /nfs/dbraw/zinc/05/40/99/436054099.db2.gz RCNQCBVMHGGUKD-UHFFFAOYSA-N 1 2 340.405 0.741 50 5 ECBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1CCOCC1 ZINC000054531720 132191774 /nfs/dbraw/zinc/19/17/74/132191774.db2.gz MIPXPHKRRBBABL-UHFFFAOYSA-N 1 2 334.376 0.576 50 5 ECBALO C[C@@H](CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])[NH+]1CCN(C)CC1 ZINC000057838125 436617319 /nfs/dbraw/zinc/61/73/19/436617319.db2.gz DARBXTRTWPZBPT-LBPRGKRZSA-N 1 2 346.391 0.651 50 5 ECBALO CC(=O)N1CC[NH+](CCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1 ZINC000069388576 215397958 /nfs/dbraw/zinc/39/79/58/215397958.db2.gz IRIPSKWBKSPDTQ-QPJJXVBHSA-N 1 2 346.387 0.888 50 5 ECBALO Cc1nn(C)c(N2CC[NH+](CC(=O)N3CCCC3)CC2)c1[N+](=O)[O-] ZINC000047331096 436416504 /nfs/dbraw/zinc/41/65/04/436416504.db2.gz OLLHZDRCPANLCK-UHFFFAOYSA-N 1 2 336.396 0.381 50 5 ECBALO NC(=O)c1ccc(C[NH+]2CCN(Cc3ccon3)CC2)c([N+](=O)[O-])c1 ZINC000072723090 216300517 /nfs/dbraw/zinc/30/05/17/216300517.db2.gz ZFQWHYCGWZYEHV-UHFFFAOYSA-N 1 2 345.359 1.000 50 5 ECBALO NS(=O)(=O)N1CCC[N@H+](Cc2c(F)cccc2[N+](=O)[O-])CC1 ZINC000071897233 436029037 /nfs/dbraw/zinc/02/90/37/436029037.db2.gz RZPJDDWVZFOVPL-UHFFFAOYSA-N 1 2 332.357 0.445 50 5 ECBALO NS(=O)(=O)N1CCC[N@@H+](Cc2c(F)cccc2[N+](=O)[O-])CC1 ZINC000071897233 436029042 /nfs/dbraw/zinc/02/90/42/436029042.db2.gz RZPJDDWVZFOVPL-UHFFFAOYSA-N 1 2 332.357 0.445 50 5 ECBALO NNc1nc(Nc2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)[nH+]1 ZINC000008574916 436031894 /nfs/dbraw/zinc/03/18/94/436031894.db2.gz XYZQFQRLEMUXGL-UHFFFAOYSA-N 1 2 332.324 0.646 50 5 ECBALO NC(=O)C1CC[NH+]([C@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)CC1 ZINC000018180083 436103498 /nfs/dbraw/zinc/10/34/98/436103498.db2.gz FLVNYXGWNBSSGV-ZDUSSCGKSA-N 1 2 346.343 0.424 50 5 ECBALO C[N@@H+](CC(=O)N1CCOCC1)Cn1ncc2ccc([N+](=O)[O-])cc21 ZINC000078919576 217149344 /nfs/dbraw/zinc/14/93/44/217149344.db2.gz VPLNXJNUVFDEPU-UHFFFAOYSA-N 1 2 333.348 0.693 50 5 ECBALO C[N@H+](CC(=O)N1CCOCC1)Cn1ncc2ccc([N+](=O)[O-])cc21 ZINC000078919576 217149348 /nfs/dbraw/zinc/14/93/48/217149348.db2.gz VPLNXJNUVFDEPU-UHFFFAOYSA-N 1 2 333.348 0.693 50 5 ECBALO Cn1c(C[NH+]2CCC(C(=O)Nc3ncccn3)CC2)ncc1[N+](=O)[O-] ZINC000097103386 436538973 /nfs/dbraw/zinc/53/89/73/436538973.db2.gz OXSWSCFFSHYFMW-UHFFFAOYSA-N 1 2 345.363 0.969 50 5 ECBALO O=C(NCCCn1cc[nH+]c1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1 ZINC000012360639 211356126 /nfs/dbraw/zinc/35/61/26/211356126.db2.gz BWPSYIXXSHYAAQ-UHFFFAOYSA-N 1 2 346.307 0.239 50 5 ECBALO C[S@](=O)CC[NH+]1CCN(c2nc3ccccn3c2[N+](=O)[O-])CC1 ZINC000072296136 436042700 /nfs/dbraw/zinc/04/27/00/436042700.db2.gz XZYHQPDSLZOVNE-HSZRJFAPSA-N 1 2 337.405 0.743 50 5 ECBALO COCCC[NH+]1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000097159063 436539243 /nfs/dbraw/zinc/53/92/43/436539243.db2.gz ROWVPVZYKDFYPA-UHFFFAOYSA-N 1 2 343.405 0.938 50 5 ECBALO O=[N+]([O-])c1ccc(N[C@H]2CC[N@H+](Cc3nnnn3C3CC3)C2)nc1 ZINC000072665093 216289667 /nfs/dbraw/zinc/28/96/67/216289667.db2.gz BRXQZYGIKMLVKZ-JTQLQIEISA-N 1 2 330.352 0.998 50 5 ECBALO O=[N+]([O-])c1ccc(N[C@H]2CC[N@@H+](Cc3nnnn3C3CC3)C2)nc1 ZINC000072665093 216289668 /nfs/dbraw/zinc/28/96/68/216289668.db2.gz BRXQZYGIKMLVKZ-JTQLQIEISA-N 1 2 330.352 0.998 50 5 ECBALO NC(=O)C1CC[NH+]([C@@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)CC1 ZINC000100119156 219091833 /nfs/dbraw/zinc/09/18/33/219091833.db2.gz FLVNYXGWNBSSGV-CYBMUJFWSA-N 1 2 346.343 0.424 50 5 ECBALO COC(=O)c1cc(C(=O)N2CC[NH+](CCO)CC2)cc([N+](=O)[O-])c1 ZINC000025330345 436149442 /nfs/dbraw/zinc/14/94/42/436149442.db2.gz UVVCILYGXSBWLQ-UHFFFAOYSA-N 1 2 337.332 0.132 50 5 ECBALO CCCNC(=O)C[NH+]1CCN(c2nc3ccccn3c2[N+](=O)[O-])CC1 ZINC000021673764 212239488 /nfs/dbraw/zinc/23/94/88/212239488.db2.gz LVHWJKQACQUBSL-UHFFFAOYSA-N 1 2 346.391 0.891 50 5 ECBALO COC(=O)CC[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1 ZINC000032928805 436248082 /nfs/dbraw/zinc/24/80/82/436248082.db2.gz GITBKJZOVBXXGB-UHFFFAOYSA-N 1 2 327.362 0.977 50 5 ECBALO NC(=O)C1=C[C@@]2([N+](=O)[O-])C[N@H+](Cc3ccccc3)C[C@@]([N+](=O)[O-])(C1)C2 ZINC000022135288 212279211 /nfs/dbraw/zinc/27/92/11/212279211.db2.gz TZLHDTXWHKHBNR-JKSUJKDBSA-N 1 2 346.343 0.739 50 5 ECBALO NC(=O)C1=C[C@@]2([N+](=O)[O-])C[N@@H+](Cc3ccccc3)C[C@@]([N+](=O)[O-])(C1)C2 ZINC000022135288 212279214 /nfs/dbraw/zinc/27/92/14/212279214.db2.gz TZLHDTXWHKHBNR-JKSUJKDBSA-N 1 2 346.343 0.739 50 5 ECBALO CN1CC[N@H+](C)[C@@H](CNC(=O)NCCc2cccc([N+](=O)[O-])c2)C1 ZINC000221988229 436702424 /nfs/dbraw/zinc/70/24/24/436702424.db2.gz JVRSOESMXUTCLR-HNNXBMFYSA-N 1 2 335.408 0.682 50 5 ECBALO CN1CC[N@@H+](C)[C@@H](CNC(=O)NCCc2cccc([N+](=O)[O-])c2)C1 ZINC000221988229 436702425 /nfs/dbraw/zinc/70/24/25/436702425.db2.gz JVRSOESMXUTCLR-HNNXBMFYSA-N 1 2 335.408 0.682 50 5 ECBALO O=C(NCCc1cn2ccccc2[nH+]1)NCCn1cc([N+](=O)[O-])cn1 ZINC000089878888 436420161 /nfs/dbraw/zinc/42/01/61/436420161.db2.gz SXSKHSOFUHXNOQ-UHFFFAOYSA-N 1 2 343.347 0.981 50 5 ECBALO O=C1CCC(=O)N1CC[NH+]1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000065945318 436673910 /nfs/dbraw/zinc/67/39/10/436673910.db2.gz RIQBYAZXBFOZFH-UHFFFAOYSA-N 1 2 333.348 0.261 50 5 ECBALO C[S@@](=O)CC[NH+]1CCN(c2nc3ccccn3c2[N+](=O)[O-])CC1 ZINC000072296135 436043608 /nfs/dbraw/zinc/04/36/08/436043608.db2.gz XZYHQPDSLZOVNE-QHCPKHFHSA-N 1 2 337.405 0.743 50 5 ECBALO CN(C)C(=O)C[NH+]1CCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1 ZINC000032524734 436239518 /nfs/dbraw/zinc/23/95/18/436239518.db2.gz XUHCUPRUCNGJSY-BQYQJAHWSA-N 1 2 346.387 0.840 50 5 ECBALO O=C(NCC[NH+]1CCOCC1)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000065401489 436657400 /nfs/dbraw/zinc/65/74/00/436657400.db2.gz FYEXDQMQYZIAOB-UHFFFAOYSA-N 1 2 345.359 0.843 50 5 ECBALO O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CC[NH+](CCO)CC1 ZINC000025329856 212474125 /nfs/dbraw/zinc/47/41/25/212474125.db2.gz GCCAFDQAXTVWRK-UHFFFAOYSA-N 1 2 348.403 0.945 50 5 ECBALO Cn1ncc2c1nc[nH+]c2N1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000023618810 279415336 /nfs/dbraw/zinc/41/53/36/279415336.db2.gz QGHFHWIWWXCHMH-UHFFFAOYSA-N 1 2 340.347 0.993 50 5 ECBALO C[C@H](CNC(=O)CCn1cc([N+](=O)[O-])cn1)[N@@H+]1CCOC[C@@H]1C ZINC000106871268 436604375 /nfs/dbraw/zinc/60/43/75/436604375.db2.gz NTBDUNOMZPBNRM-NEPJUHHUSA-N 1 2 325.369 0.407 50 5 ECBALO C[C@H](CNC(=O)CCn1cc([N+](=O)[O-])cn1)[N@H+]1CCOC[C@@H]1C ZINC000106871268 436604379 /nfs/dbraw/zinc/60/43/79/436604379.db2.gz NTBDUNOMZPBNRM-NEPJUHHUSA-N 1 2 325.369 0.407 50 5 ECBALO C[NH+]1CCN(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 ZINC000021554608 436114688 /nfs/dbraw/zinc/11/46/88/436114688.db2.gz YTIXFYIXLXTLSO-UHFFFAOYSA-N 1 2 334.376 0.819 50 5 ECBALO Cc1nn(CCC(=O)N[C@@H](C)C[NH+]2CCOCC2)c(C)c1[N+](=O)[O-] ZINC000022247851 212286814 /nfs/dbraw/zinc/28/68/14/212286814.db2.gz DEVIUNJDNMPKFQ-NSHDSACASA-N 1 2 339.396 0.635 50 5 ECBALO NC(=O)C1CC[NH+]([C@H]2CC(=O)N(c3ccccc3[N+](=O)[O-])C2=O)CC1 ZINC000019831614 212073276 /nfs/dbraw/zinc/07/32/76/212073276.db2.gz PIPKHAGNNZMNQJ-ZDUSSCGKSA-N 1 2 346.343 0.424 50 5 ECBALO C[C@H](CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])[NH+]1CCN(C)CC1 ZINC000057838129 436617676 /nfs/dbraw/zinc/61/76/76/436617676.db2.gz DARBXTRTWPZBPT-GFCCVEGCSA-N 1 2 346.391 0.651 50 5 ECBALO CS(=O)(=O)CC[NH+]1CCC(Nc2ncccc2[N+](=O)[O-])CC1 ZINC000068766654 436753328 /nfs/dbraw/zinc/75/33/28/436753328.db2.gz GXYIWPJPAHDKSI-UHFFFAOYSA-N 1 2 328.394 0.911 50 5 ECBALO CN(C)C(=O)C[N@@H+]1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000032831242 436245357 /nfs/dbraw/zinc/24/53/57/436245357.db2.gz UXUMLWQYDRMBCL-UHFFFAOYSA-N 1 2 334.376 0.831 50 5 ECBALO CN(C)C(=O)C[N@H+]1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000032831242 436245362 /nfs/dbraw/zinc/24/53/62/436245362.db2.gz UXUMLWQYDRMBCL-UHFFFAOYSA-N 1 2 334.376 0.831 50 5 ECBALO C[C@@H](O)C[NH+]1CCN(c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1 ZINC000069663928 435956317 /nfs/dbraw/zinc/95/63/17/435956317.db2.gz NEBWNICFTOQHQJ-LLVKDONJSA-N 1 2 343.405 0.501 50 5 ECBALO C[C@H]1CN(c2cc(NS(C)(=O)=O)c([N+](=O)[O-])cc2F)CC[NH2+]1 ZINC000039931713 436262317 /nfs/dbraw/zinc/26/23/17/436262317.db2.gz FEJIDSZFTSZFEK-QMMMGPOBSA-N 1 2 332.357 0.904 50 5 ECBALO NC(=O)C[N@@H+]1CCCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1 ZINC000069537069 436779520 /nfs/dbraw/zinc/77/95/20/436779520.db2.gz ZDHLRKHNTDWSPF-VOTSOKGWSA-N 1 2 332.360 0.628 50 5 ECBALO NC(=O)C[N@H+]1CCCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1 ZINC000069537069 436779522 /nfs/dbraw/zinc/77/95/22/436779522.db2.gz ZDHLRKHNTDWSPF-VOTSOKGWSA-N 1 2 332.360 0.628 50 5 ECBALO Cc1nn2c([N+](=O)[O-])c(C)[nH][n+]2c1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000012372002 211358176 /nfs/dbraw/zinc/35/81/76/211358176.db2.gz LODIETFAWMFQNI-UHFFFAOYSA-O 1 2 346.283 0.933 50 5 ECBALO