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(O[C@H]2CC[NH2+]C2)nc1 ZINC000042783017 182939420 /nfs/dbraw/zinc/93/94/20/182939420.db2.gz GQHRIECAOQIFLJ-QMMMGPOBSA-N 1 0 209.205 0.731 50 5 BCBARO OCC[N@+]12CCCC[C@@H]1[C@H](CO)CCC2 ZINC000245297229 183099616 /nfs/dbraw/zinc/09/96/16/183099616.db2.gz QVZWEBDEFQVARW-YNEHKIRRSA-N 1 0 214.329 0.750 50 5 BCBARO OCC[N@@+]12CCCC[C@@H]1[C@H](CO)CCC2 ZINC000245297228 183100845 /nfs/dbraw/zinc/10/08/45/183100845.db2.gz QVZWEBDEFQVARW-XQQFMLRXSA-N 1 0 214.329 0.750 50 5 BCBARO Cc1ccc(S(=O)(=O)N[N+](C)(C)C)cc1 ZINC000034521478 386445193 /nfs/dbraw/zinc/44/51/93/386445193.db2.gz VJRABDDUVFIVDE-UHFFFAOYSA-N 1 0 229.325 0.895 50 5 BCBARO c1cnc(N2CC[N+]3(CCCC3)CC2)nc1 ZINC000002590905 132315265 /nfs/dbraw/zinc/31/52/65/132315265.db2.gz RCXFJYVHZBXWRS-UHFFFAOYSA-N 1 0 219.312 0.907 50 5 BCBARO C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N)c2)CC[NH2+]1 ZINC000003878508 132315716 /nfs/dbraw/zinc/31/57/16/132315716.db2.gz APMZVVTZOBXMJT-MRVPVSSYSA-N 1 0 236.275 0.975 50 5 BCBARO O=[N+]([O-])c1cccnc1N1CC[NH2+]CC1 ZINC000006658183 132318372 /nfs/dbraw/zinc/31/83/72/132318372.db2.gz HSAKGWZDXDRYTB-UHFFFAOYSA-N 1 0 208.221 0.399 50 5 BCBARO C[C@H]1CN(c2ccc([N+](=O)[O-])cn2)CC[NH2+]1 ZINC000015443317 132322917 /nfs/dbraw/zinc/32/29/17/132322917.db2.gz XYMPRRMVLJQEAW-QMMMGPOBSA-N 1 0 222.248 0.788 50 5 BCBARO C[NH2+]C[C@@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000019864669 173365848 /nfs/dbraw/zinc/36/58/48/173365848.db2.gz VXKBHPFLIUMGNB-SECBINFHSA-N 1 0 226.232 0.554 50 5 BCBARO COc1ccc([N+](=O)[O-])cc1C[NH2+]CCO ZINC000002000935 175201152 /nfs/dbraw/zinc/20/11/52/175201152.db2.gz ZMEJPNWTFNLTGG-UHFFFAOYSA-N 1 0 226.232 0.685 50 5 BCBARO CCN1C(=O)C[C@]2(C[N+]3(C)CCC2CC3)C1=O ZINC000000346793 342684404 /nfs/dbraw/zinc/68/44/04/342684404.db2.gz RADOKHLHYKKIGT-VROQLPPWSA-N 1 0 237.323 0.622 50 5 BCBARO Cc1ccc[n+](-c2ncnc(N)c2[N+](=O)[O-])c1 ZINC000005446948 346228078 /nfs/dbraw/zinc/22/80/78/346228078.db2.gz MMLQTKURQOBJHL-UHFFFAOYSA-N 1 0 232.223 0.552 50 5 BCBARO Cl/C=C\C[N+]12CN3CN(CN(C3)C1)C2 ZINC000019327134 347516505 /nfs/dbraw/zinc/51/65/05/347516505.db2.gz LDLCEGCJYSDJLX-UPHRSURJSA-N 1 0 215.708 0.248 50 5 BCBARO O=[N+]([O-])c1ccc(NCC[NH2+]CCO)cc1 ZINC000003877841 182935798 /nfs/dbraw/zinc/93/57/98/182935798.db2.gz IDMVTHVTTMCJEV-UHFFFAOYSA-N 1 0 225.248 0.589 50 5 BCBARO [NH3+]C[C@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000022174052 383989467 /nfs/dbraw/zinc/98/94/67/383989467.db2.gz KPZYZMIPQWYOMC-QMMMGPOBSA-N 1 0 212.205 0.293 50 5 BCBARO C[NH+](C)CCNC(=O)c1ccc([N+](=O)[O-])o1 ZINC000016971008 384476226 /nfs/dbraw/zinc/47/62/26/384476226.db2.gz GPPNYRTXACDFDQ-UHFFFAOYSA-N 1 0 227.220 0.479 50 5 BCBARO C[C@H]1[C@H]([N+]2(C)CCCCC2)CS1(=O)=O ZINC000001711560 387240965 /nfs/dbraw/zinc/24/09/65/387240965.db2.gz NOBNPHGJBCNQMW-VHSXEESVSA-N 1 0 218.342 0.802 50 5 BCBARO C[N+](C)(C)[C@@H]1C=CC[C@@H]2CS(=O)(=O)[C@@H]21 ZINC000071786985 387287977 /nfs/dbraw/zinc/28/79/77/387287977.db2.gz RDKSPGNVPCCQHE-BBBLOLIVSA-N 1 0 216.326 0.434 50 5 BCBARO C[NH+](C)CCCNc1ncnc(N)c1[N+](=O)[O-] ZINC000003912505 388388514 /nfs/dbraw/zinc/38/85/14/388388514.db2.gz IZODMZONMHSHLG-UHFFFAOYSA-N 1 0 240.267 0.331 50 5 BCBARO Nc1cc(N2CC[NH2+]CC2)ccc1[N+](=O)[O-] ZINC000003877854 132315657 /nfs/dbraw/zinc/31/56/57/132315657.db2.gz GKHFASZRZGVHRT-UHFFFAOYSA-N 1 0 222.248 0.587 50 5 BCBARO [NH3+]CCNc1cc2[nH]c(=O)[nH]c2cc1[N+](=O)[O-] ZINC000004151235 181396307 /nfs/dbraw/zinc/39/63/07/181396307.db2.gz ZDUQNDXUQTVUGK-UHFFFAOYSA-N 1 0 237.219 0.135 50 5 BCBARO O=[N+]([O-])c1ccccc1NCC[NH2+]CCO ZINC000004358639 182950959 /nfs/dbraw/zinc/95/09/59/182950959.db2.gz SENKLQCJXRHGAS-UHFFFAOYSA-N 1 0 225.248 0.589 50 5 BCBARO OCC[N@+]12CCCC[C@H]1[C@H](CO)CCC2 ZINC000245297227 183100112 /nfs/dbraw/zinc/10/01/12/183100112.db2.gz QVZWEBDEFQVARW-RWMBFGLXSA-N 1 0 214.329 0.750 50 5 BCBARO C[N+](CCO)(CCO)Cc1ccccc1 ZINC000001451703 383899076 /nfs/dbraw/zinc/89/90/76/383899076.db2.gz TYORFRRVUWSPEW-UHFFFAOYSA-N 1 0 210.297 0.618 50 5 BCBARO [NH3+]C[C@@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000022174050 383991216 /nfs/dbraw/zinc/99/12/16/383991216.db2.gz KPZYZMIPQWYOMC-MRVPVSSYSA-N 1 0 212.205 0.293 50 5 BCBARO C[N+](C)(C)[C@@H]1C=CC[C@@H]2CS(=O)(=O)[C@H]21 ZINC000257357987 387337257 /nfs/dbraw/zinc/33/72/57/387337257.db2.gz RDKSPGNVPCCQHE-OPRDCNLKSA-N 1 0 216.326 0.434 50 5 BCBARO [NH3+]C[C@H](O)CNc1ccc([N+](=O)[O-])cc1Cl ZINC000004119384 388391349 /nfs/dbraw/zinc/39/13/49/388391349.db2.gz NZJQJVVJMZHOKM-ZETCQYMHSA-N 1 0 245.666 0.980 50 5 BCBARO Nc1c([N+](=O)[O-])cnn1CC[NH+]1CCCCC1 ZINC000194404798 388489536 /nfs/dbraw/zinc/48/95/36/388489536.db2.gz HQCCUNWXUQETDX-UHFFFAOYSA-N 1 0 239.279 0.859 50 5 BCBARO CC[NH+](CC)CCn1cnc([N+](=O)[O-])n1 ZINC000097058013 388831183 /nfs/dbraw/zinc/83/11/83/388831183.db2.gz CEFUSFZALZKBCJ-UHFFFAOYSA-N 1 0 213.241 0.528 50 5 BCBARO C[C@@H]1CN(c2ccc([N+](=O)[O-])cn2)CC[NH2+]1 ZINC000015443315 132322925 /nfs/dbraw/zinc/32/29/25/132322925.db2.gz XYMPRRMVLJQEAW-MRVPVSSYSA-N 1 0 222.248 0.788 50 5 BCBARO C[C@H]1CN(c2ncccc2[N+](=O)[O-])CC[NH2+]1 ZINC000015443724 132323095 /nfs/dbraw/zinc/32/30/95/132323095.db2.gz JRVIFHPFNSWJLO-QMMMGPOBSA-N 1 0 222.248 0.788 50 5 BCBARO Cc1cc([N+](=O)[O-])cnc1N1CC[NH2+]CC1 ZINC000036226185 132340959 /nfs/dbraw/zinc/34/09/59/132340959.db2.gz YFLHJNIWMUZYAG-UHFFFAOYSA-N 1 0 222.248 0.708 50 5 BCBARO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2N)CC1 ZINC000044560052 132354288 /nfs/dbraw/zinc/35/42/88/132354288.db2.gz RRDHQVXJWUWDCY-UHFFFAOYSA-N 1 0 236.275 0.929 50 5 BCBARO Cn1ncc(=[NH2+])c2cc([N+](=O)[O-])ccc21 ZINC000380466048 323240685 /nfs/dbraw/zinc/24/06/85/323240685.db2.gz WZYWMCPNOWKGJN-UHFFFAOYSA-N 1 0 204.189 0.961 50 5 BCBARO CCOc1nn(CCC[NH3+])cc1[N+](=O)[O-] ZINC000012357750 344505251 /nfs/dbraw/zinc/50/52/51/344505251.db2.gz WDVIXHUEYIPXCL-UHFFFAOYSA-N 1 0 214.225 0.539 50 5 BCBARO NC(=[NH2+])NC[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000058112130 181188856 /nfs/dbraw/zinc/18/88/56/181188856.db2.gz FBXUKOYTRFVPKY-MRVPVSSYSA-N 1 0 224.220 0.111 50 5 BCBARO O=c1c([N+](=O)[O-])ccc2n1C[C@H]1C[NH2+]C[C@@H]2C1 ZINC000088385631 387020907 /nfs/dbraw/zinc/02/09/07/387020907.db2.gz TYIJTKJEBUZNGQ-SFYZADRCSA-N 1 0 235.243 0.463 50 5 BCBARO [NH3+]C1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000019737388 132326221 /nfs/dbraw/zinc/32/62/21/132326221.db2.gz LNUXRHMWVBPLJW-UHFFFAOYSA-N 1 0 222.248 0.917 50 5 BCBARO CCOC(=O)CCC(=O)OCCC[N+](C)(C)C ZINC000005472640 170198515 /nfs/dbraw/zinc/19/85/15/170198515.db2.gz QENFQZBUCIXOFF-UHFFFAOYSA-N 1 0 246.327 0.969 50 5 BCBARO C[NH2+]C[C@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000019864672 173376597 /nfs/dbraw/zinc/37/65/97/173376597.db2.gz VXKBHPFLIUMGNB-VIFPVBQESA-N 1 0 226.232 0.554 50 5 BCBARO C[C@H](O)[C@H](O)[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000004829030 177014073 /nfs/dbraw/zinc/01/40/73/177014073.db2.gz BCYKZYMJWQJPDM-XVKPBYJWSA-N 1 0 226.232 0.384 50 5 BCBARO C[N+]1(C)CCO[C@@](O)(c2ccccc2)C1 ZINC000003860939 177487855 /nfs/dbraw/zinc/48/78/55/177487855.db2.gz BIGNZUAOMJYPRO-GFCCVEGCSA-N 1 0 208.281 0.938 50 5 in-vitro BCBARO CCN1C(=O)C[C@@]2(C[N+]3(C)CCC2CC3)C1=O ZINC000000346794 342684378 /nfs/dbraw/zinc/68/43/78/342684378.db2.gz RADOKHLHYKKIGT-IQYSWEBNSA-N 1 0 237.323 0.622 50 5 BCBARO O=C(C[NH2+]CCO)Nc1cccc([N+](=O)[O-])c1 ZINC000002383593 370369462 /nfs/dbraw/zinc/36/94/62/370369462.db2.gz RFQXHFQBVXQNAM-UHFFFAOYSA-N 1 0 239.231 0.115 50 5 BCBARO O=C(C[NH2+]C1CCCC1)N1CCC[C@@H]1[N+](=O)[O-] ZINC000261494080 181976260 /nfs/dbraw/zinc/97/62/60/181976260.db2.gz PLBPENDTUXEQMS-JTQLQIEISA-N 1 0 241.291 0.744 50 5 BCBARO CCCOC(=O)CCC(=O)OCC[N+](C)(C)C ZINC000017076385 169297526 /nfs/dbraw/zinc/29/75/26/169297526.db2.gz HMNKXBRVHOYUPR-UHFFFAOYSA-N 1 0 246.327 0.969 50 5 BCBARO C[N+](C)(C)CCON1C(=O)c2ccccc2C1=O ZINC000000406271 384494870 /nfs/dbraw/zinc/49/48/70/384494870.db2.gz BNFSJOFLMRFOLS-UHFFFAOYSA-N 1 0 249.290 0.920 50 5 BCBARO C[NH+](C)CCCNc1ncc([N+](=O)[O-])c(N)n1 ZINC000071286111 384789088 /nfs/dbraw/zinc/78/90/88/384789088.db2.gz YIWZLWNQMFWNNV-UHFFFAOYSA-N 1 0 240.267 0.331 50 5 BCBARO C[NH+]1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1 ZINC000003877863 132315899 /nfs/dbraw/zinc/31/58/99/132315899.db2.gz MWLBMGPQZJDFKZ-UHFFFAOYSA-N 1 0 236.275 0.929 50 5 BCBARO CN(CCC[NH3+])Cc1ccc(N)c([N+](=O)[O-])c1 ZINC000097095588 410053036 /nfs/dbraw/zinc/05/30/36/410053036.db2.gz HEDHVYBTMIVOEJ-UHFFFAOYSA-N 1 0 238.291 0.958 50 5 BCBARO COc1ccc([N+](=O)[O-])cc1OCC[NH3+] ZINC000038081381 175200688 /nfs/dbraw/zinc/20/06/88/175200688.db2.gz PBNFUFMVSWAELL-UHFFFAOYSA-N 1 0 212.205 0.941 50 5 BCBARO COc1nn(CCC[NH3+])cc1[N+](=O)[O-] ZINC000012357752 175416538 /nfs/dbraw/zinc/41/65/38/175416538.db2.gz PBLXFPJYQILWOA-UHFFFAOYSA-N 1 0 200.198 0.149 50 5 BCBARO O=C(C[NH2+]CCO)Nc1ccc([N+](=O)[O-])cc1 ZINC000042684368 362017537 /nfs/dbraw/zinc/01/75/37/362017537.db2.gz AHPMAFJQBIMZPQ-UHFFFAOYSA-N 1 0 239.231 0.115 50 5 BCBARO O=[N+]([O-])c1ccc(OC[C@@H]2CC[NH2+]C2)nc1 ZINC000042774160 362023632 /nfs/dbraw/zinc/02/36/32/362023632.db2.gz YVXQOMSEKJHQFO-MRVPVSSYSA-N 1 0 223.232 0.978 50 5 BCBARO O=[N+]([O-])c1ccc(O[C@@H]2CC[NH2+]C2)nc1 ZINC000042783016 362024824 /nfs/dbraw/zinc/02/48/24/362024824.db2.gz GQHRIECAOQIFLJ-MRVPVSSYSA-N 1 0 209.205 0.731 50 5 BCBARO C[N+]12CCC(CC1)[C@@](C#N)(N1CCOCC1)C2 ZINC000000178971 187244053 /nfs/dbraw/zinc/24/40/53/187244053.db2.gz CYCZWAYOSRRYDY-UYJPIKCFSA-N 1 0 236.339 0.451 50 5 BCBARO C[C@H](O)C[NH2+]CCOc1cccc([N+](=O)[O-])c1 ZINC000004833471 344471014 /nfs/dbraw/zinc/47/10/14/344471014.db2.gz KGEHYBBKHBFUCF-VIFPVBQESA-N 1 0 240.259 0.944 50 5 BCBARO Nc1cc(NCC[NH2+]CCO)ccc1[N+](=O)[O-] ZINC000004045574 372125012 /nfs/dbraw/zinc/12/50/12/372125012.db2.gz HMVINGWCMHVCCK-UHFFFAOYSA-N 1 0 240.263 0.171 50 5 BCBARO O=[N+]([O-])c1ccc(OCCC[NH2+]CCO)cc1 ZINC000002902055 182938759 /nfs/dbraw/zinc/93/87/59/182938759.db2.gz MDEYGKJPSGDMRO-UHFFFAOYSA-N 1 0 240.259 0.946 50 5 BCBARO C[N+](C)(C)CCN1C(=O)CSC1=O ZINC000003208525 384003398 /nfs/dbraw/zinc/00/33/98/384003398.db2.gz WEEXPGUGFLYCEK-UHFFFAOYSA-N 1 0 203.287 0.388 50 5 BCBARO C[NH+](C)CCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005042478 384096979 /nfs/dbraw/zinc/09/69/79/384096979.db2.gz GWRLXLVWHUDABB-UHFFFAOYSA-N 1 0 237.259 0.886 50 5 BCBARO CCC1(C[N+]2(C)CCOCC2)COC1 ZINC000067350935 388406021 /nfs/dbraw/zinc/40/60/21/388406021.db2.gz KFVNHBOUJTVYTR-UHFFFAOYSA-N 1 0 200.302 0.890 50 5 BCBARO O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cn1 ZINC000020282959 132331187 /nfs/dbraw/zinc/33/11/87/132331187.db2.gz UBCDLQPOKISIDX-UHFFFAOYSA-N 1 0 208.221 0.399 50 5 BCBARO C[C@@H]1[C@@H]([N+]2(C)CCCCC2)CS1(=O)=O ZINC000001711559 176498852 /nfs/dbraw/zinc/49/88/52/176498852.db2.gz NOBNPHGJBCNQMW-ZJUUUORDSA-N 1 0 218.342 0.802 50 5 BCBARO C[N@@+]1(CCO)C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000252441380 525357766 /nfs/dbraw/zinc/35/77/66/525357766.db2.gz SXZDIEOMZTVPMJ-HSMVNMDESA-N 1 0 249.334 0.404 50 5 BCBARO C[N+]12CCC(CC1)[C@](C#N)(N1CCOCC1)C2 ZINC000000178973 188272762 /nfs/dbraw/zinc/27/27/62/188272762.db2.gz CYCZWAYOSRRYDY-MFOWVQHXSA-N 1 0 236.339 0.451 50 5 BCBARO [NH3+]CCNc1ccc([N+](=O)[O-])c(NCCO)c1 ZINC000004046668 181398497 /nfs/dbraw/zinc/39/84/97/181398497.db2.gz NZVISMNKEXWNQN-UHFFFAOYSA-N 1 0 240.263 0.370 50 5 BCBARO c1cc(C[N+]23CN4CN(CN(C4)C2)C3)cs1 ZINC000019323807 183354810 /nfs/dbraw/zinc/35/48/10/183354810.db2.gz WHHZLDHKDYHMPO-UHFFFAOYSA-N 1 0 237.352 0.757 50 5 BCBARO C[C@@H]([NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004521127 384387842 /nfs/dbraw/zinc/38/78/42/384387842.db2.gz PXFUDSMGEYRNNC-ZCFIWIBFSA-N 1 0 209.205 0.881 50 5 BCBARO O=[N+]([O-])c1cc[n+]([O-])cc1-[n+]1ccccc1 ZINC000247375730 384613562 /nfs/dbraw/zinc/61/35/62/384613562.db2.gz IEKAZMZKLXBRFC-UHFFFAOYSA-N 1 0 218.192 0.505 50 5 BCBARO C[NH+](C)CCCNC(=O)c1ccc([N+](=O)[O-])o1 ZINC000002898338 388351958 /nfs/dbraw/zinc/35/19/58/388351958.db2.gz VDCUKJRGHJAYON-UHFFFAOYSA-N 1 0 241.247 0.869 50 5 BCBARO C[C@H]1CN(c2ccc([N+](=O)[O-])c(N)c2)CC[NH2+]1 ZINC000003878509 132315747 /nfs/dbraw/zinc/31/57/47/132315747.db2.gz APMZVVTZOBXMJT-QMMMGPOBSA-N 1 0 236.275 0.975 50 5 BCBARO Cn1cnc([N+](=O)[O-])c1NCC[NH+]1CC=CC1 ZINC000101335304 410763414 /nfs/dbraw/zinc/76/34/14/410763414.db2.gz KTBDYPZEIHGSCJ-UHFFFAOYSA-N 1 0 237.263 0.612 50 5 BCBARO CCOc1nn(CC[NH3+])cc1[N+](=O)[O-] ZINC000012357724 170606621 /nfs/dbraw/zinc/60/66/21/170606621.db2.gz BDBXUZYUDWQOMS-UHFFFAOYSA-N 1 0 200.198 0.149 50 5 BCBARO O=[N+]([O-])c1ccc(OC[C@H]2CC[NH2+]C2)nc1 ZINC000042774164 362023949 /nfs/dbraw/zinc/02/39/49/362023949.db2.gz YVXQOMSEKJHQFO-QMMMGPOBSA-N 1 0 223.232 0.978 50 5 BCBARO C[C@@H](O)[C@H](O)[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000004829033 344423050 /nfs/dbraw/zinc/42/30/50/344423050.db2.gz BCYKZYMJWQJPDM-XCBNKYQSSA-N 1 0 226.232 0.384 50 5 BCBARO [NH3+]CCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000034381077 181368491 /nfs/dbraw/zinc/36/84/91/181368491.db2.gz LZZUPCVEJRPUJX-UHFFFAOYSA-N 1 0 209.205 0.882 50 5 in-vitro BCBARO C[C@@H](O)C[NH2+]CCNc1ccc([N+](=O)[O-])cc1 ZINC000004045478 372123035 /nfs/dbraw/zinc/12/30/35/372123035.db2.gz DCCCLSPCSLEACH-SECBINFHSA-N 1 0 239.275 0.977 50 5 BCBARO O=[N+]([O-])c1cccnc1N1CCC[NH2+]CC1 ZINC000004299374 182952282 /nfs/dbraw/zinc/95/22/82/182952282.db2.gz VBFOCWZEZQRKLP-UHFFFAOYSA-N 1 0 222.248 0.790 50 5 BCBARO C[N+](C)(C)[C@@H]1C=CC[C@H]2CS(=O)(=O)[C@H]21 ZINC000257357986 387337823 /nfs/dbraw/zinc/33/78/23/387337823.db2.gz RDKSPGNVPCCQHE-IVZWLZJFSA-N 1 0 216.326 0.434 50 5 BCBARO O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)nc1 ZINC000004204047 132316113 /nfs/dbraw/zinc/31/61/13/132316113.db2.gz YEPRCPIKTUGVHG-UHFFFAOYSA-N 1 0 208.221 0.399 50 5 BCBARO COCC[NH2+]C[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000072446992 174335093 /nfs/dbraw/zinc/33/50/93/174335093.db2.gz LWHCNUGGVWDHPB-LLVKDONJSA-N 1 0 240.259 0.864 50 5 BCBARO C[N+]1(C)CCO[C@](O)(c2ccccc2)C1 ZINC000003860938 177488423 /nfs/dbraw/zinc/48/84/23/177488423.db2.gz BIGNZUAOMJYPRO-LBPRGKRZSA-N 1 0 208.281 0.938 50 5 in-vitro BCBARO Cc1nc([N+](=O)[O-])c(N2CC[NH2+]CC2)[nH]1 ZINC000009060417 180002046 /nfs/dbraw/zinc/00/20/46/180002046.db2.gz XSNZSKAAABDXFA-UHFFFAOYSA-N 1 0 211.225 0.036 50 5 BCBARO NC(=[NH2+])NC[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000058112134 181188979 /nfs/dbraw/zinc/18/89/79/181188979.db2.gz FBXUKOYTRFVPKY-QMMMGPOBSA-N 1 0 224.220 0.111 50 5 BCBARO O=[N+]([O-])c1ccc(CNCC[NH2+]CCO)cc1 ZINC000016401579 357731975 /nfs/dbraw/zinc/73/19/75/357731975.db2.gz CHHUMUPVXGCLKM-UHFFFAOYSA-N 1 0 239.275 0.266 50 5 BCBARO [NH3+]CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035286500 383848195 /nfs/dbraw/zinc/84/81/95/383848195.db2.gz CUSHOTAZJAKYSX-UHFFFAOYSA-N 1 0 230.245 0.327 50 5 BCBARO COc1cc([N+](=O)[O-])ccc1OCC[NH3+] ZINC000004783792 175018754 /nfs/dbraw/zinc/01/87/54/175018754.db2.gz GHLDVDHGFCZIKI-UHFFFAOYSA-N 1 0 212.205 0.941 50 5 BCBARO C[C@H](O)C[NH2+]CCNc1ccc([N+](=O)[O-])cc1 ZINC000004045475 176988041 /nfs/dbraw/zinc/98/80/41/176988041.db2.gz DCCCLSPCSLEACH-VIFPVBQESA-N 1 0 239.275 0.977 50 5 BCBARO C[N+](C)(C)[C@]12CS(=O)(=O)[C@@H]1CCCC2 ZINC000004973145 177487309 /nfs/dbraw/zinc/48/73/09/177487309.db2.gz QOBVIUDAOJMQAC-NXEZZACHSA-N 1 0 218.342 0.802 50 5 BCBARO CC1=[NH+]N(C)c2nc([N+](=O)[O-])nn2CC1 ZINC000016513256 642979004 /nfs/dbraw/zinc/97/90/04/642979004.db2.gz YRDDYDAEEANXJF-UHFFFAOYSA-N 1 0 210.197 0.402 50 5 BCBARO O=[N+]([O-])c1cccc(C[NH2+]CCOCCO)c1 ZINC000010436145 342836350 /nfs/dbraw/zinc/83/63/50/342836350.db2.gz SLOVATXVSXQICX-UHFFFAOYSA-N 1 0 240.259 0.693 50 5 BCBARO O=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH2+]CC1 ZINC000000091809 344328823 /nfs/dbraw/zinc/32/88/23/344328823.db2.gz HIQSQKKHPVVUEJ-UHFFFAOYSA-N 1 0 235.243 0.640 50 5 BCBARO O=[N+]([O-])c1ccc(C[C@H]2C[NH2+]CCN2)cc1 ZINC000068604929 388715323 /nfs/dbraw/zinc/71/53/23/388715323.db2.gz LMAMVUGRWPOOJZ-JTQLQIEISA-N 1 0 221.260 0.699 50 5 BCBARO Cc1cc([N+](=O)[O-])c(N2CC[NH2+]CC2)cc1N ZINC000004675101 132316759 /nfs/dbraw/zinc/31/67/59/132316759.db2.gz MYGACZJWYUFXDN-UHFFFAOYSA-N 1 0 236.275 0.895 50 5 BCBARO C[N+](C)(C)[C@@H]1C=CC[C@H]2CS(=O)(=O)[C@@H]21 ZINC000071786983 177486838 /nfs/dbraw/zinc/48/68/38/177486838.db2.gz RDKSPGNVPCCQHE-AEJSXWLSSA-N 1 0 216.326 0.434 50 5 BCBARO COCC[NH2+]C[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000072446991 523943516 /nfs/dbraw/zinc/94/35/16/523943516.db2.gz LWHCNUGGVWDHPB-NSHDSACASA-N 1 0 240.259 0.864 50 5 BCBARO CC(C)CC[N+]12CN3CN(CN(C3)C1)C2 ZINC000096517694 363208420 /nfs/dbraw/zinc/20/84/20/363208420.db2.gz SLKDEUBMZXYVDR-UHFFFAOYSA-N 1 0 211.333 0.541 50 5 BCBARO C[C@@H]1[C@H]([N+]2(C)CCCCC2)CS1(=O)=O ZINC000001711561 356365695 /nfs/dbraw/zinc/36/56/95/356365695.db2.gz NOBNPHGJBCNQMW-NXEZZACHSA-N 1 0 218.342 0.802 50 5 BCBARO CCCCS(=O)(=O)CC[N+](C)(C)C ZINC000071786987 356374839 /nfs/dbraw/zinc/37/48/39/356374839.db2.gz CAFRYVHHJCHTGN-UHFFFAOYSA-N 1 0 208.347 0.908 50 5 BCBARO C[N+](C)(C)[C@@]12CS(=O)(=O)[C@@H]1CCCC2 ZINC000004973146 387233218 /nfs/dbraw/zinc/23/32/18/387233218.db2.gz QOBVIUDAOJMQAC-ZJUUUORDSA-N 1 0 218.342 0.802 50 5 BCBARO C[N+](C)(C)[C@@]12CS(=O)(=O)[C@H]1CCCC2 ZINC000004973144 387234884 /nfs/dbraw/zinc/23/48/84/387234884.db2.gz QOBVIUDAOJMQAC-UWVGGRQHSA-N 1 0 218.342 0.802 50 5 BCBARO O=[N+]([O-])c1ccc([C@H](O)C[NH2+]CCO)cc1 ZINC000116843453 388716981 /nfs/dbraw/zinc/71/69/81/388716981.db2.gz XMHWIPPLQOSERJ-SNVBAGLBSA-N 1 0 226.232 0.210 50 5 BCBARO O=[N+]([O-])c1ccc([C@@H](O)C[NH2+]CCO)cc1 ZINC000116843455 388717025 /nfs/dbraw/zinc/71/70/25/388717025.db2.gz XMHWIPPLQOSERJ-JTQLQIEISA-N 1 0 226.232 0.210 50 5 BCBARO [NH3+]C1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000004520140 132316616 /nfs/dbraw/zinc/31/66/16/132316616.db2.gz UXNGJVZEAQGYOA-UHFFFAOYSA-N 1 0 222.248 0.917 50 5 BCBARO Cn1c2ccc([N+](=O)[O-])cc2nc1CC[NH3+] ZINC000034925710 397956616 /nfs/dbraw/zinc/95/66/16/397956616.db2.gz RJBVJUGPTJLDHO-UHFFFAOYSA-N 1 0 220.232 0.983 50 5 BCBARO C[C@H]1[C@@H]([N+]2(C)CCCCC2)CS1(=O)=O ZINC000001711558 177422269 /nfs/dbraw/zinc/42/22/69/177422269.db2.gz NOBNPHGJBCNQMW-UWVGGRQHSA-N 1 0 218.342 0.802 50 5 BCBARO N[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000004728829 343984653 /nfs/dbraw/zinc/98/46/53/343984653.db2.gz OXOPSXXYBQVJEG-MRVPVSSYSA-N 1 0 235.199 0.185 50 5 BCBARO NC(=[NH2+])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000004181912 181193739 /nfs/dbraw/zinc/19/37/39/181193739.db2.gz PTOZRXKSOXZKIM-UHFFFAOYSA-N 1 0 210.149 0.787 50 5 BCBARO O=[N+]([O-])C1=CN=CN(c2cc[nH+]cc2)[C@@H](O)C1 ZINC000075260820 356928596 /nfs/dbraw/zinc/92/85/96/356928596.db2.gz RILLGUGXNSVRRE-JTQLQIEISA-N 1 0 234.215 0.757 50 5 BCBARO O=[N+]([O-])c1cccc([C@H]2C[NH2+]CCN2)c1 ZINC000002563709 371585812 /nfs/dbraw/zinc/58/58/12/371585812.db2.gz VGANTLKDSNLDDD-SNVBAGLBSA-N 1 0 207.233 0.829 50 5 BCBARO O=C(c1ccc([N+](=O)[O-])s1)N1CC[NH2+]CC1 ZINC000021952471 182665194 /nfs/dbraw/zinc/66/51/94/182665194.db2.gz UMXPZCMMEGXOTC-UHFFFAOYSA-N 1 0 241.272 0.702 50 5 BCBARO O=[N+]([O-])c1ccc(N[C@@H]2CC[NH2+]C2)nc1 ZINC000052093920 182937853 /nfs/dbraw/zinc/93/78/53/182937853.db2.gz IHQXNCLPRLYSSY-SSDOTTSWSA-N 1 0 208.221 0.764 50 5 BCBARO OCC[N@@+]12CCCC[C@H]1[C@H](CO)CCC2 ZINC000245297226 183100387 /nfs/dbraw/zinc/10/03/87/183100387.db2.gz QVZWEBDEFQVARW-AVGNSLFASA-N 1 0 214.329 0.750 50 5 BCBARO C[N+]1([C@H]2CCS(=O)(=O)C2)CCCCC1 ZINC000008299274 388403513 /nfs/dbraw/zinc/40/35/13/388403513.db2.gz UMHRCNLJXONEHO-JTQLQIEISA-N 1 0 218.342 0.804 50 5 BCBARO O=[N+]([O-])c1ccc(C[C@@H]2C[NH2+]CCN2)cc1 ZINC000068604920 388714967 /nfs/dbraw/zinc/71/49/67/388714967.db2.gz LMAMVUGRWPOOJZ-SNVBAGLBSA-N 1 0 221.260 0.699 50 5 BCBARO C[C@@H]1CN(c2ncccc2[N+](=O)[O-])CC[NH2+]1 ZINC000015443722 132323027 /nfs/dbraw/zinc/32/30/27/132323027.db2.gz JRVIFHPFNSWJLO-MRVPVSSYSA-N 1 0 222.248 0.788 50 5 BCBARO O=[N+]([O-])c1c(Cl)ncnc1N1CC[NH2+]CC1 ZINC000040448194 132347824 /nfs/dbraw/zinc/34/78/24/132347824.db2.gz FYZWMGHHYNUZBA-UHFFFAOYSA-N 1 0 243.654 0.448 50 5 BCBARO O=[N+]([O-])c1ccccc1N1CC[NH2+][C@@H](CO)C1 ZINC000952994214 644451268 /nfs/dbraw/zinc/45/12/68/644451268.db2.gz NKCZIXAVDXPFNK-SECBINFHSA-N 1 0 237.259 0.365 50 5 BCBARO C[NH+](C)CCNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000004725318 398176458 /nfs/dbraw/zinc/17/64/58/398176458.db2.gz UGTXFEIKAVQIJR-UHFFFAOYSA-N 1 0 237.259 0.886 50 5 BCBARO O=[N+]([O-])c1cccc(CNCC[NH2+]CCO)c1 ZINC000016399852 357731929 /nfs/dbraw/zinc/73/19/29/357731929.db2.gz AESPNJVFJKYOAG-UHFFFAOYSA-N 1 0 239.275 0.266 50 5 BCBARO Nc1cc(NCCC[NH3+])ccc1[N+](=O)[O-] ZINC000005335278 181383304 /nfs/dbraw/zinc/38/33/04/181383304.db2.gz RCHYYQOZCPCLPU-UHFFFAOYSA-N 1 0 210.237 0.938 50 5 BCBARO NC(=O)c1cc([N+](=O)[O-])ccc1NCC[NH3+] ZINC000005616251 181398374 /nfs/dbraw/zinc/39/83/74/181398374.db2.gz LPMXCWLIOILIMC-UHFFFAOYSA-N 1 0 224.220 0.064 50 5 BCBARO [NH3+]CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004180621 181398752 /nfs/dbraw/zinc/39/87/52/181398752.db2.gz AIUKPEQJKQUQKZ-UHFFFAOYSA-N 1 0 226.192 0.874 50 5 BCBARO [NH3+]CCc1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1 ZINC000061844089 384792121 /nfs/dbraw/zinc/79/21/21/384792121.db2.gz IOFARJZAWHBNIB-UHFFFAOYSA-N 1 0 233.231 0.881 50 5 BCBARO [NH3+]C[C@@H](O)CNc1ccc([N+](=O)[O-])cc1Cl ZINC000004119383 388390966 /nfs/dbraw/zinc/39/09/66/388390966.db2.gz NZJQJVVJMZHOKM-SSDOTTSWSA-N 1 0 245.666 0.980 50 5 BCBARO C[C@@H](O)C[NH2+]CCOc1cccc([N+](=O)[O-])c1 ZINC000004833472 344471307 /nfs/dbraw/zinc/47/13/07/344471307.db2.gz KGEHYBBKHBFUCF-SECBINFHSA-N 1 0 240.259 0.944 50 5 BCBARO [NH3+]CCCn1cc(Cl)c([N+](=O)[O-])n1 ZINC000002558406 181389180 /nfs/dbraw/zinc/38/91/80/181389180.db2.gz DFMYPCVUOMXFMI-UHFFFAOYSA-N 1 0 204.617 0.794 50 5 BCBARO C[N+]1([O-])CC[N+]([O-])(C2CC[NH2+]CC2)CC1 ZINC000231433132 368403677 /nfs/dbraw/zinc/40/36/77/368403677.db2.gz QWSFTQOGNXLFJU-UHFFFAOYSA-N 1 0 215.297 0.011 50 5 BCBARO C[N+](C)(C)[C@]12CS(=O)(=O)[C@H]1CCCC2 ZINC000004973143 387233187 /nfs/dbraw/zinc/23/31/87/387233187.db2.gz QOBVIUDAOJMQAC-VHSXEESVSA-N 1 0 218.342 0.802 50 5 BCBARO O=[N+]([O-])c1cccc([C@@H]2C[NH2+]CCN2)c1 ZINC000004222972 388395219 /nfs/dbraw/zinc/39/52/19/388395219.db2.gz VGANTLKDSNLDDD-JTQLQIEISA-N 1 0 207.233 0.829 50 5 BCBARO O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)c2nonc21 ZINC000025757918 132333359 /nfs/dbraw/zinc/33/33/59/132333359.db2.gz MVLWYDGJBGPXOL-UHFFFAOYSA-N 1 0 249.230 0.541 50 5 in-vitro BCBARO N=C(NC(N)=[NH2+])Nc1ccc([N+](=O)[O-])cc1 ZINC000005785460 181187455 /nfs/dbraw/zinc/18/74/55/181187455.db2.gz BRGSYTBCYKKSBQ-UHFFFAOYSA-N 1 0 222.208 0.425 50 5 BCBARO O=[N+]([O-])C1=CN=CN(c2cc[nH+]cc2)[C@H](O)C1 ZINC000075260821 356928603 /nfs/dbraw/zinc/92/86/03/356928603.db2.gz RILLGUGXNSVRRE-SNVBAGLBSA-N 1 0 234.215 0.757 50 5 BCBARO NC(=O)c1ccc(NCC[NH3+])c([N+](=O)[O-])c1 ZINC000004755274 181398421 /nfs/dbraw/zinc/39/84/21/181398421.db2.gz SWABRQLBQMSCAH-UHFFFAOYSA-N 1 0 224.220 0.064 50 5 BCBARO [NH3+]CCNc1ncnc2ccc([N+](=O)[O-])cc21 ZINC000081588871 181398741 /nfs/dbraw/zinc/39/87/41/181398741.db2.gz DHWRUXWBVKMXDC-UHFFFAOYSA-N 1 0 233.231 0.909 50 5 BCBARO [NH3+][C@@H]1CCN(c2ccc([N+](=O)[O-])c3nonc32)C1 ZINC000006505630 181589517 /nfs/dbraw/zinc/58/95/17/181589517.db2.gz QSDDQXROWUJAJX-ZCFIWIBFSA-N 1 0 249.230 0.668 50 5 BCBARO O=[N+]([O-])c1ccc(N[C@H]2CC[NH2+]C2)nc1 ZINC000052093921 384718361 /nfs/dbraw/zinc/71/83/61/384718361.db2.gz IHQXNCLPRLYSSY-ZETCQYMHSA-N 1 0 208.221 0.764 50 5 BCBARO C[N+](C)(C)Cc1nnnn1-c1ccccc1 ZINC000004828162 384758567 /nfs/dbraw/zinc/75/85/67/384758567.db2.gz FYEVPYKECRVSPJ-UHFFFAOYSA-N 1 0 218.284 0.869 50 5 BCBARO CN1CCN(c2ccc([N+](=O)[O-])c(N)n2)CC1 ZINC000089064375 387358579 /nfs/dbraw/zinc/35/85/79/387358579.db2.gz PDSWRHMCPBRBPJ-UHFFFAOYSA-N 1 0 237.263 0.324 50 5 BCBARO O=[N+]([O-])c1ccc(C[NH2+]CCOCCO)cc1 ZINC000057358769 388357622 /nfs/dbraw/zinc/35/76/22/388357622.db2.gz SSFWVUFZBRVHTE-UHFFFAOYSA-N 1 0 240.259 0.693 50 5 BCBARO C[NH+](C)CCNc1ncccc1[N+](=O)[O-] ZINC000008716961 388407403 /nfs/dbraw/zinc/40/74/03/388407403.db2.gz UUOZHSKQCXSUQP-UHFFFAOYSA-N 1 0 210.237 0.963 50 5 BCBARO S=C1N=NC(c2ccncc2)[N+]12CCOCC2 ZINC000334156958 135322123 /nfs/dbraw/zinc/32/21/23/135322123.db2.gz DLXFZBXYQGSMFM-UHFFFAOYSA-N 1 0 248.311 0.493 50 5 BCBARO C[NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004181881 173333368 /nfs/dbraw/zinc/33/33/68/173333368.db2.gz IROUMQDAFLZIDG-UHFFFAOYSA-N 1 0 209.205 0.753 50 5 BCBARO C[N@+]1(CCO)C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000252441381 525358235 /nfs/dbraw/zinc/35/82/35/525358235.db2.gz SXZDIEOMZTVPMJ-XHBSWPGZSA-N 1 0 249.334 0.404 50 5 BCBARO O=C(c1ccccc1[N+](=O)[O-])N1CC[NH2+]CC1 ZINC000021952384 343809854 /nfs/dbraw/zinc/80/98/54/343809854.db2.gz MFGWKYNLNOWMRZ-UHFFFAOYSA-N 1 0 235.243 0.640 50 5 BCBARO [NH3+]CCC(=O)N1CCc2c1cccc2[N+](=O)[O-] ZINC000178132152 181366349 /nfs/dbraw/zinc/36/63/49/181366349.db2.gz IHXMNKMICKRNGZ-UHFFFAOYSA-N 1 0 235.243 0.833 50 5 BCBARO [NH3+]CCCCn1cc([N+](=O)[O-])ccc1=O ZINC000033513376 181379817 /nfs/dbraw/zinc/37/98/17/181379817.db2.gz VNPUHDGQRIJCNA-UHFFFAOYSA-N 1 0 211.221 0.495 50 5 BCBARO [NH2+]=c1c[n+](CCc2ccc([N+](=O)[O-])cc2)[n-]o1 ZINC000006883162 368370720 /nfs/dbraw/zinc/37/07/20/368370720.db2.gz HUSXSGHAZVQHLT-UHFFFAOYSA-N 1 0 235.223 0.526 50 5 BCBARO O=[N+]([O-])c1ccc(N2CCC[NH2+]CC2)nc1 ZINC000004276649 372191216 /nfs/dbraw/zinc/19/12/16/372191216.db2.gz HVIKXFXKZFWDTQ-UHFFFAOYSA-N 1 0 222.248 0.790 50 5 BCBARO C[NH+](C)CCOc1ccc([N+](=O)[O-])cn1 ZINC000061997478 385024844 /nfs/dbraw/zinc/02/48/44/385024844.db2.gz UDBRLIGKRUMVCN-UHFFFAOYSA-N 1 0 211.221 0.930 50 5 BCBARO C[N+]1([C@@H]2CCS(=O)(=O)C2)CCCCC1 ZINC000008299271 386620846 /nfs/dbraw/zinc/62/08/46/386620846.db2.gz UMHRCNLJXONEHO-SNVBAGLBSA-N 1 0 218.342 0.804 50 5 BCBARO C[N+](C)(C)CCCN1C(=O)CCCC1=O ZINC000001824652 387954485 /nfs/dbraw/zinc/95/44/85/387954485.db2.gz XLPBGKXXHFEANS-UHFFFAOYSA-N 1 0 213.301 0.622 50 5 BCBARO C[NH+](C)CCNc1ccc([N+](=O)[O-])cn1 ZINC000008716957 388407123 /nfs/dbraw/zinc/40/71/23/388407123.db2.gz ITTCITPABROWSB-UHFFFAOYSA-N 1 0 210.237 0.963 50 5 BCBARO O=[N+]([O-])c1ccccc1N1CC[NH2+][C@H](CO)C1 ZINC000952994215 644449083 /nfs/dbraw/zinc/44/90/83/644449083.db2.gz NKCZIXAVDXPFNK-VIFPVBQESA-N 1 0 237.259 0.365 50 5 BCBARO