smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(CC)[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000000169417 168389779 /nfs/dbraw/zinc/38/97/79/168389779.db2.gz FYKAFBAWZDAPSW-UHFFFAOYSA-N 1 0 222.288 2.873 50 5 BFBARO O=[N+]([O-])c1ccc(C[NH+]2CCCCC2)cc1 ZINC000004989036 344882856 /nfs/dbraw/zinc/88/28/56/344882856.db2.gz PAMJENUKCYUKLC-UHFFFAOYSA-N 1 0 220.272 2.581 50 5 BFBARO C[C@@H]1CC(C)(C)O[C@H](C[N+]2(C)CCCCC2)O1 ZINC000004184827 372161384 /nfs/dbraw/zinc/16/13/84/372161384.db2.gz VUXRJJNWKQSEAV-CHWSQXEVSA-N 1 0 242.383 2.547 50 5 BFBARO C[N+]1(Cc2ccccc2)C[C@H]2CC(=O)C[C@H](C2)C1 ZINC000072194371 384200656 /nfs/dbraw/zinc/20/06/56/384200656.db2.gz OLHVHZNBHXEFMT-FKEKPDDDSA-N 1 0 244.358 2.632 50 5 BFBARO COC(=O)c1ccc(C[N+]2(C)CCCCC2)cc1 ZINC000004184537 386302797 /nfs/dbraw/zinc/30/27/97/386302797.db2.gz VJADTEWNRGYKDX-UHFFFAOYSA-N 1 0 248.346 2.604 50 5 BFBARO C[N+](C)(C)[C@@H]1C=C(c2ccccc2)C=CCOC1 ZINC000104278980 387305994 /nfs/dbraw/zinc/30/59/94/387305994.db2.gz OTCJDERYQNGWSC-MRXNPFEDSA-N 1 0 244.358 2.731 50 5 BFBARO CN(C)/C=C\c1oc2ccc(O)cc2c1[N+](=O)[O-] ZINC000103852801 410916578 /nfs/dbraw/zinc/91/65/78/410916578.db2.gz XEULJPQFOBUHGA-WAYWQWQTSA-N 1 0 248.238 2.579 50 5 BFBARO C[C@H]1CCCC[N@@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000004988963 177076872 /nfs/dbraw/zinc/07/68/72/177076872.db2.gz ABVHBEYYUFWLQX-NSHDSACASA-N 1 0 234.299 2.969 50 5 BFBARO O=[N+]([O-])c1ccccc1C[NH2+]C1CCCC1 ZINC000000294262 344676775 /nfs/dbraw/zinc/67/67/75/344676775.db2.gz JMTSOBGTJCORHV-UHFFFAOYSA-N 1 0 220.272 2.627 50 5 BFBARO O=[N+]([O-])c1ccc(Cl)cc1CN1CCCC1 ZINC000004988937 346398851 /nfs/dbraw/zinc/39/88/51/346398851.db2.gz SQPOWAWPJQQOJH-UHFFFAOYSA-N 1 0 240.690 2.844 50 5 BFBARO CCC[NH2+]Cc1c(Cl)cccc1[N+](=O)[O-] ZINC000082582720 169266053 /nfs/dbraw/zinc/26/60/53/169266053.db2.gz KDJUJASDQJNORY-UHFFFAOYSA-N 1 0 228.679 2.748 50 5 BFBARO C[N+](C)(C)[C@H]1C=C(c2ccccc2)C=CCOC1 ZINC000071785407 387289079 /nfs/dbraw/zinc/28/90/79/387289079.db2.gz OTCJDERYQNGWSC-INIZCTEOSA-N 1 0 244.358 2.731 50 5 BFBARO Cc1cc(SCC[NH+](C)C)ccc1[N+](=O)[O-] ZINC000092675685 178217875 /nfs/dbraw/zinc/21/78/75/178217875.db2.gz JQKYAHUSSYYNLU-UHFFFAOYSA-N 1 0 240.328 2.557 50 5 BFBARO CC[N+](CC)(CC)CC(F)(F)C(F)F ZINC000002525287 342722504 /nfs/dbraw/zinc/72/25/04/342722504.db2.gz URYFWSOQIQWVLO-UHFFFAOYSA-N 1 0 216.242 2.763 50 5 BFBARO CC[n+]1c2ccccc2nc2ccccc21 ZINC000004159279 187246725 /nfs/dbraw/zinc/24/67/25/187246725.db2.gz LFCGYFQNFRGNKL-UHFFFAOYSA-N 1 0 209.272 2.695 50 5 in-vitro BFBARO CC[N+]1(CC)CC2=C(Cl)C=CC[C@H]2C1 ZINC000000346426 344714016 /nfs/dbraw/zinc/71/40/16/344714016.db2.gz OTVVECHGCQHNPK-JTQLQIEISA-N 1 0 212.744 2.926 50 5 BFBARO CCCC[N@H+](C)Cc1cccc([N+](=O)[O-])c1 ZINC000002479831 371554648 /nfs/dbraw/zinc/55/46/48/371554648.db2.gz XAULBHVCTWBVEX-UHFFFAOYSA-N 1 0 222.288 2.827 50 5 BFBARO C[N+]1(C[C@H]2Cc3ccccc3O2)CCCCC1 ZINC000001827424 383937486 /nfs/dbraw/zinc/93/74/86/383937486.db2.gz ZCSROUJWCCQTFA-CQSZACIVSA-N 1 0 232.347 2.621 50 5 BFBARO C[N+](C)(C)C/C=C/Sc1ccccc1 ZINC000003124986 384790766 /nfs/dbraw/zinc/79/07/66/384790766.db2.gz KNYQHSRCXDFJBL-YRNVUSSQSA-N 1 0 208.350 2.999 50 5 BFBARO C[N+]1(C[C@H](O)c2ccccc2)CCCCCC1 ZINC000004184495 386303278 /nfs/dbraw/zinc/30/32/78/386303278.db2.gz XVHCXMDEIPVAEH-HNNXBMFYSA-N 1 0 234.363 2.741 50 5 BFBARO COc1ccc2ccc3cccc[n+]3c2c1 ZINC000000384108 175225674 /nfs/dbraw/zinc/22/56/74/175225674.db2.gz NFYURWHHHBBLNY-UHFFFAOYSA-N 1 0 210.256 2.587 50 5 BFBARO C[C@H]1CCC[N@H+](Cc2ccccc2[N+](=O)[O-])C1 ZINC000000215742 177102403 /nfs/dbraw/zinc/10/24/03/177102403.db2.gz LWKZOWAGVYOREK-NSHDSACASA-N 1 0 234.299 2.827 50 5 BFBARO CC[N+](C)(CC)[C@@H](C)c1ccc(C(=O)OC)o1 ZINC000000507415 346936355 /nfs/dbraw/zinc/93/63/55/346936355.db2.gz ACKMZFXYIWENHQ-JTQLQIEISA-N 1 0 240.323 2.614 50 5 BFBARO C[n+]1ccc(/C=C\c2cccc([N+](=O)[O-])c2)cc1 ZINC000033302092 344158976 /nfs/dbraw/zinc/15/89/76/344158976.db2.gz XLXQZNQBRUMMPI-WAYWQWQTSA-N 1 0 241.270 2.590 50 5 BFBARO CC[N@H+](C)[C@H](C)c1ccccc1[N+](=O)[O-] ZINC000075682463 359646388 /nfs/dbraw/zinc/64/63/88/359646388.db2.gz RUZMEBMKBKBBKH-SECBINFHSA-N 1 0 208.261 2.608 50 5 BFBARO O=[N+]([O-])c1ccc(C[NH+]2CCCCCC2)o1 ZINC000002811241 371666362 /nfs/dbraw/zinc/66/63/62/371666362.db2.gz IGVINFPATHNRHE-UHFFFAOYSA-N 1 0 224.260 2.564 50 5 BFBARO O=[N+]([O-])c1ccc(-c2ncc3ccccn32)s1 ZINC000008717016 372858842 /nfs/dbraw/zinc/85/88/42/372858842.db2.gz UWSXKXYLIOWVGI-UHFFFAOYSA-N 1 0 245.263 2.971 50 5 BFBARO CC[NH+](CC)Cc1cc(F)ccc1[N+](=O)[O-] ZINC000051589465 385850213 /nfs/dbraw/zinc/85/02/13/385850213.db2.gz TUFMPTJXMHZCEN-UHFFFAOYSA-N 1 0 226.251 2.576 50 5 BFBARO C[NH2+]Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000049531850 173388035 /nfs/dbraw/zinc/38/80/35/173388035.db2.gz LDAPHONQUYLURU-UHFFFAOYSA-N 1 0 232.239 2.574 50 5 BFBARO C[NH2+]Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012618851 173388071 /nfs/dbraw/zinc/38/80/71/173388071.db2.gz FMTOIOKBFIQIKL-UHFFFAOYSA-N 1 0 232.239 2.574 50 5 BFBARO O=[N+]([O-])c1ccc(-c2csc3[n+]2CCC3)cc1 ZINC000004589957 342911234 /nfs/dbraw/zinc/91/12/34/342911234.db2.gz OXGINGVLUBZZPB-UHFFFAOYSA-N 1 0 247.299 2.557 50 5 BFBARO C[N+]1(C[C@@H]2Cc3ccccc3O2)CCCCC1 ZINC000001827425 383938089 /nfs/dbraw/zinc/93/80/89/383938089.db2.gz ZCSROUJWCCQTFA-AWEZNQCLSA-N 1 0 232.347 2.621 50 5 BFBARO C[N+](C)(C)Cc1ccc(C(F)(F)F)cc1 ZINC000069452541 177486192 /nfs/dbraw/zinc/48/61/92/177486192.db2.gz HUWSWVWLLGESMN-UHFFFAOYSA-N 1 0 218.242 2.912 50 5 BFBARO CCCC[N@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000002489825 342721347 /nfs/dbraw/zinc/72/13/47/342721347.db2.gz PFBXJLBPNIXSIN-UHFFFAOYSA-N 1 0 222.288 2.827 50 5 BFBARO C[N+]1(C)CCc2cc(Br)ccc21 ZINC000000021672 383979719 /nfs/dbraw/zinc/97/97/19/383979719.db2.gz UNZNLUNORKZMEM-UHFFFAOYSA-N 1 0 227.125 2.572 50 5 BFBARO O=[N+]([O-])c1cccc(Cl)c1C[NH2+]C1CC1 ZINC000082582682 384442401 /nfs/dbraw/zinc/44/24/01/384442401.db2.gz AKRJNRKBTXLLCK-UHFFFAOYSA-N 1 0 226.663 2.500 50 5 BFBARO C[N+]1(C[C@@H](O)c2ccccc2)CCCCCC1 ZINC000004184496 386303309 /nfs/dbraw/zinc/30/33/09/386303309.db2.gz XVHCXMDEIPVAEH-OAHLLOKOSA-N 1 0 234.363 2.741 50 5 BFBARO O=[N+]([O-])c1ccccc1/C=C\[n+]1ccccc1 ZINC000039944328 361784607 /nfs/dbraw/zinc/78/46/07/361784607.db2.gz HBOUXHZURMADTR-FLIBITNWSA-N 1 0 227.243 2.510 50 5 BFBARO O=[N+]([O-])c1cccc(C[NH2+]Cc2ccccc2)c1 ZINC000004833190 344471661 /nfs/dbraw/zinc/47/16/61/344471661.db2.gz DFYDXMFZQUWIFS-UHFFFAOYSA-N 1 0 242.278 2.885 50 5 BFBARO O=[N+]([O-])c1cccc(-c2ncc3ccccn32)c1 ZINC000000126044 344554937 /nfs/dbraw/zinc/55/49/37/344554937.db2.gz JOTGZHHDHITSSG-UHFFFAOYSA-N 1 0 239.234 2.910 50 5 BFBARO O=[N+]([O-])c1ccc(-c2cc3c(o2)CC[NH2+]C3)cc1 ZINC000091294556 182926314 /nfs/dbraw/zinc/92/63/14/182926314.db2.gz BJWRBNQRMCWLBU-UHFFFAOYSA-N 1 0 244.250 2.501 50 5 BFBARO O=[N+]([O-])c1ccc2[nH]cc(C[NH+]3CCCC3)c2c1 ZINC000095763096 384395499 /nfs/dbraw/zinc/39/54/99/384395499.db2.gz CBLKOOHEMGHOAA-UHFFFAOYSA-N 1 0 245.282 2.672 50 5 BFBARO C[N+]1(C)C[C@@H]2CCC(Cl)=C(Cl)[C@@H]2C1 ZINC000000494848 384759269 /nfs/dbraw/zinc/75/92/69/384759269.db2.gz JIIWFHHPAIWXFI-JGVFFNPUSA-N 1 0 221.151 2.792 50 5 BFBARO CC(C)[NH2+]Cc1c(Cl)cccc1[N+](=O)[O-] ZINC000082582683 167117460 /nfs/dbraw/zinc/11/74/60/167117460.db2.gz IEWXOJIUUBFPTO-UHFFFAOYSA-N 1 0 228.679 2.746 50 5 BFBARO C[C@@H]1CCC[N@H+](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000004987458 176101976 /nfs/dbraw/zinc/10/19/76/176101976.db2.gz DSXIOZNUPJGVGI-LLVKDONJSA-N 1 0 234.299 2.827 50 5 BFBARO Nc1ccc2cc3ccc(N)cc3[nH+]c2c1 ZINC000003775644 342737612 /nfs/dbraw/zinc/73/76/12/342737612.db2.gz WDVSHHCDHLJJJR-UHFFFAOYSA-N 1 0 209.252 2.552 50 5 fda BFBARO CC(C)[NH2+][C@H](C)Cc1ccc([N+](=O)[O-])cc1 ZINC000005462915 346265515 /nfs/dbraw/zinc/26/55/15/346265515.db2.gz GVVMWRCBLWSEPK-SNVBAGLBSA-N 1 0 222.288 2.524 50 5 BFBARO [NH2+]=C(c1cccc([N+](=O)[O-])c1)N1CCCCCC1 ZINC000004015657 181206258 /nfs/dbraw/zinc/20/62/58/181206258.db2.gz RSHUYTFROIPVKQ-UHFFFAOYSA-N 1 0 247.298 2.796 50 5 BFBARO C[N+](C)(C)c1cc(C(F)(F)F)cc(Cl)n1 ZINC000091695042 384140853 /nfs/dbraw/zinc/14/08/53/384140853.db2.gz GULQSPUPWDWFOZ-UHFFFAOYSA-N 1 0 239.648 2.951 50 5 BFBARO C[N+](C)(CC(F)(F)F)c1ccccc1 ZINC000034088216 641801131 /nfs/dbraw/zinc/80/11/31/641801131.db2.gz KFNIFCSVCULXIY-UHFFFAOYSA-N 1 0 204.215 2.816 50 5 BFBARO Nc1ccc2nc3ccc(=[NH2+])cc-3sc2c1 ZINC000004261936 342745698 /nfs/dbraw/zinc/74/56/98/342745698.db2.gz CBBMGBGDIPJEMI-UHFFFAOYSA-N 1 0 228.300 2.895 50 5 in-vitro BFBARO O=[N+]([O-])c1ccc(C[NH2+]C2CCCC2)cc1 ZINC000004744022 342751563 /nfs/dbraw/zinc/75/15/63/342751563.db2.gz SBJOXANGVLVJFT-UHFFFAOYSA-N 1 0 220.272 2.627 50 5 BFBARO C[N+]12CCC(CC1)[C@@H](Cc1ccccc1)C2 ZINC000003171389 346227360 /nfs/dbraw/zinc/22/73/60/346227360.db2.gz NOVLKPGHGFERQT-PCKAHOCUSA-N 1 0 216.348 2.716 50 5 BFBARO [NH2+]=C(NC1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000000616348 181198892 /nfs/dbraw/zinc/19/88/92/181198892.db2.gz PKNVISUSVKURKJ-UHFFFAOYSA-N 1 0 247.298 2.842 50 5 BFBARO O=[N+]([O-])c1cccc(C[NH+]2CCCCCC2)c1 ZINC000000238428 182943851 /nfs/dbraw/zinc/94/38/51/182943851.db2.gz UZUKQVQCBQYHIT-UHFFFAOYSA-N 1 0 234.299 2.971 50 5 BFBARO C[N+]1(C)C[C@@H]2C(Cl)=C(Cl)CC[C@@H]2C1 ZINC000000494845 384760222 /nfs/dbraw/zinc/76/02/22/384760222.db2.gz JIIWFHHPAIWXFI-SFYZADRCSA-N 1 0 221.151 2.792 50 5 BFBARO C[N+]1(CCC(=O)c2ccccc2)CCCCC1 ZINC000001572953 386957456 /nfs/dbraw/zinc/95/74/56/386957456.db2.gz XIVHZDKCWDUTJT-UHFFFAOYSA-N 1 0 232.347 2.890 50 5 BFBARO Cc1cc(C)[n+]2ccc3ccccc3c2n1 ZINC000000230347 177833545 /nfs/dbraw/zinc/83/35/45/177833545.db2.gz GCUAUJNERXHCNT-UHFFFAOYSA-N 1 0 209.272 2.590 50 5 BFBARO C[N+](C)(C)c1cccc(C(F)(F)F)c1 ZINC000002522841 177487371 /nfs/dbraw/zinc/48/73/71/177487371.db2.gz ZLBCBMSHZLXLQF-UHFFFAOYSA-N 1 0 204.215 2.902 50 5 BFBARO C[n+]1ccc(/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000000287858 177500757 /nfs/dbraw/zinc/50/07/57/177500757.db2.gz XLXQZNQBRUMMPI-AATRIKPKSA-N 1 0 241.270 2.590 50 5 BFBARO CCn1c2ccccc2nc2ccc(=[NH2+])cc1-2 ZINC000334156951 536010111 /nfs/dbraw/zinc/01/01/11/536010111.db2.gz JHSATZZRYQFFRA-UHFFFAOYSA-N 1 0 223.279 2.640 50 5 BFBARO CCC(CC)[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000004685483 168389608 /nfs/dbraw/zinc/38/96/08/168389608.db2.gz SRQUOYRAULLNEY-UHFFFAOYSA-N 1 0 222.288 2.873 50 5 BFBARO CC[N+](CC)(CC)Cc1cccc([N+](=O)[O-])c1 ZINC000003080649 343214669 /nfs/dbraw/zinc/21/46/69/343214669.db2.gz HWUXSXCDZNYFHH-UHFFFAOYSA-N 1 0 237.323 2.971 50 5 BFBARO Cc1ccc2c(c1)c1c(n2C)CC[N+](C)(C)C1 ZINC000000142455 363047839 /nfs/dbraw/zinc/04/78/39/363047839.db2.gz JJVZDCRRLDVAIN-UHFFFAOYSA-N 1 0 229.347 2.619 50 5 biogenic,in-vitro BFBARO Cc1ccc2[nH]c3c(c2c1)C[N+](C)(C)CC3 ZINC000001322582 353138889 /nfs/dbraw/zinc/13/88/89/353138889.db2.gz KVACXFYKYNXDJR-UHFFFAOYSA-N 1 0 215.320 2.609 50 5 biogenic BFBARO C[N@+]1(Cc2ccccc2)C[C@H]2CC(=O)C[C@H](C2)C1 ZINC000242592182 188086512 /nfs/dbraw/zinc/08/65/12/188086512.db2.gz OLHVHZNBHXEFMT-QLPKVWCKSA-N 1 0 244.358 2.632 50 5 BFBARO O=[N+]([O-])c1ccccc1/C=C/C[NH+]1CCCC1 ZINC000016662835 182948393 /nfs/dbraw/zinc/94/83/93/182948393.db2.gz DMAOZEUHKHOPJG-FNORWQNLSA-N 1 0 232.283 2.704 50 5 BFBARO c1ccc2cc3c(cc2c1)C[N+]1(C3)CCOCC1 ZINC000000206961 383910063 /nfs/dbraw/zinc/91/00/63/383910063.db2.gz SWVLQYQRBDIJGX-UHFFFAOYSA-N 1 0 240.326 2.700 50 5 BFBARO C[C@@H]1CCCC[N@@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000004988962 176074482 /nfs/dbraw/zinc/07/44/82/176074482.db2.gz ABVHBEYYUFWLQX-LLVKDONJSA-N 1 0 234.299 2.969 50 5 BFBARO C[C@@H]1CCC[N@H+](Cc2ccccc2[N+](=O)[O-])C1 ZINC000000215746 176101881 /nfs/dbraw/zinc/10/18/81/176101881.db2.gz LWKZOWAGVYOREK-LLVKDONJSA-N 1 0 234.299 2.827 50 5 BFBARO C[C@H]1CCCC[N@@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000000279134 177077711 /nfs/dbraw/zinc/07/77/11/177077711.db2.gz MNUHWTZVEWRRBU-NSHDSACASA-N 1 0 234.299 2.969 50 5 BFBARO C[C@H]1CCC[N@H+](Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000023281737 177101208 /nfs/dbraw/zinc/10/12/08/177101208.db2.gz UFRGLHVVKVJGMW-NSHDSACASA-N 1 0 234.299 2.827 50 5 BFBARO CC(C)[NH2+][C@@H](C)Cc1ccc([N+](=O)[O-])cc1 ZINC000005462909 346265420 /nfs/dbraw/zinc/26/54/20/346265420.db2.gz GVVMWRCBLWSEPK-JTQLQIEISA-N 1 0 222.288 2.524 50 5 BFBARO [NH2+]=C(c1ccc([N+](=O)[O-])cc1)N1CCCCCC1 ZINC000004015659 181206419 /nfs/dbraw/zinc/20/64/19/181206419.db2.gz JZHRREPFVMRCNM-UHFFFAOYSA-N 1 0 247.298 2.796 50 5 BFBARO CCC[N@H+](CC)Cc1cccc([N+](=O)[O-])c1 ZINC000040119889 169128485 /nfs/dbraw/zinc/12/84/85/169128485.db2.gz RDLDGQAPKZMMTA-UHFFFAOYSA-N 1 0 222.288 2.827 50 5 BFBARO CC[N@H+](C)[C@@H](C)c1ccccc1[N+](=O)[O-] ZINC000075682458 344015286 /nfs/dbraw/zinc/01/52/86/344015286.db2.gz RUZMEBMKBKBBKH-VIFPVBQESA-N 1 0 208.261 2.608 50 5 BFBARO O=[N+]([O-])c1cccc(C[NH2+]C2CCCC2)c1 ZINC000004700715 343966561 /nfs/dbraw/zinc/96/65/61/343966561.db2.gz QUQQPZINNSKFTE-UHFFFAOYSA-N 1 0 220.272 2.627 50 5 BFBARO C[N@@+]1(Cc2ccccc2)C[C@H]2CC(=O)C[C@H](C2)C1 ZINC000242592183 200846025 /nfs/dbraw/zinc/84/60/25/200846025.db2.gz OLHVHZNBHXEFMT-SCAQPMJSSA-N 1 0 244.358 2.632 50 5 BFBARO [NH3+]CCCCCCNc1ccccc1[N+](=O)[O-] ZINC000044125429 181374928 /nfs/dbraw/zinc/37/49/28/181374928.db2.gz IDTBEZBECUDWLP-UHFFFAOYSA-N 1 0 237.303 2.526 50 5 BFBARO Cc1noc(C)c1C[N+](C)(C)C1CCCC1 ZINC000024156162 384816953 /nfs/dbraw/zinc/81/69/53/384816953.db2.gz FZNSMYKIRWBVIR-UHFFFAOYSA-N 1 0 223.340 2.810 50 5 BFBARO [NH3+]Cc1c2ccccc2nc2ccccc21 ZINC000034395825 387847147 /nfs/dbraw/zinc/84/71/47/387847147.db2.gz QBWKHBOHJPQSCI-UHFFFAOYSA-N 1 0 208.264 2.847 50 5 BFBARO O=[N+]([O-])c1cc(Cl)c2c(c1Cl)C[NH2+]CC2 ZINC000063110890 411410931 /nfs/dbraw/zinc/41/09/31/411410931.db2.gz QPTPFMNJFRVNGB-UHFFFAOYSA-N 1 0 247.081 2.547 50 5 BFBARO C[C@H]1CCC[N@H+](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000004987459 177102506 /nfs/dbraw/zinc/10/25/06/177102506.db2.gz DSXIOZNUPJGVGI-NSHDSACASA-N 1 0 234.299 2.827 50 5 BFBARO CCCCC/C=C/C[N+]1(C)CCOCC1 ZINC000003070200 187473504 /nfs/dbraw/zinc/47/35/04/187473504.db2.gz ONEQJYJBGFTCIG-BQYQJAHWSA-N 1 0 212.357 2.600 50 5 BFBARO O=[N+]([O-])c1ccc(C[NH2+]Cc2ccccc2)cc1 ZINC000034953387 351364534 /nfs/dbraw/zinc/36/45/34/351364534.db2.gz KONOGIFSMBLJOH-UHFFFAOYSA-N 1 0 242.278 2.885 50 5 BFBARO CCCC[N@H+](C)Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000016662670 360181034 /nfs/dbraw/zinc/18/10/34/360181034.db2.gz FFCIFZQKZCQDAQ-UHFFFAOYSA-N 1 0 238.287 2.532 50 5 BFBARO O=[N+]([O-])c1cccc(C[NH+]2CCCCC2)c1 ZINC000039191702 182944098 /nfs/dbraw/zinc/94/40/98/182944098.db2.gz LRYVKFIOQOXESJ-UHFFFAOYSA-N 1 0 220.272 2.581 50 5 BFBARO C[C@H]1CC(C)(C)O[C@@H](C[N+]2(C)CCCCC2)O1 ZINC000004184835 388393306 /nfs/dbraw/zinc/39/33/06/388393306.db2.gz VUXRJJNWKQSEAV-STQMWFEESA-N 1 0 242.383 2.547 50 5 BFBARO CC(C)[NH2+]Cc1cc(Cl)ccc1[N+](=O)[O-] ZINC000082829128 167116336 /nfs/dbraw/zinc/11/63/36/167116336.db2.gz NCGHWRAULOAMHD-UHFFFAOYSA-N 1 0 228.679 2.746 50 5 BFBARO CCCC[N@H+](C)Cc1ccc([N+](=O)[O-])cc1 ZINC000002489758 347039502 /nfs/dbraw/zinc/03/95/02/347039502.db2.gz RQHPJZYVMMBAOQ-UHFFFAOYSA-N 1 0 222.288 2.827 50 5 BFBARO O=[N+]([O-])c1cccc(Cl)c1C[n+]1ccccc1 ZINC000002165333 363495449 /nfs/dbraw/zinc/49/54/49/363495449.db2.gz ZHHJRMGUGTYQQW-UHFFFAOYSA-N 1 0 249.677 2.584 50 5 BFBARO [NH3+]Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000038080312 384051294 /nfs/dbraw/zinc/05/12/94/384051294.db2.gz MTPXIIXVJTWHRL-UHFFFAOYSA-N 1 0 244.250 2.846 50 5 BFBARO C[n+]1ccccc1/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000001594982 387033567 /nfs/dbraw/zinc/03/35/67/387033567.db2.gz ACBYPCKIUCQSGR-VMPITWQZSA-N 1 0 241.270 2.590 50 5 BFBARO O=[N+]([O-])c1ccc(C[NH+]2CCCCC2)cc1F ZINC000094774153 388387133 /nfs/dbraw/zinc/38/71/33/388387133.db2.gz COVJXWAYAMWMGH-UHFFFAOYSA-N 1 0 238.262 2.720 50 5 BFBARO C[C@@H]1CC(C)(C)O[C@@H](C[N+]2(C)CCCCC2)O1 ZINC000004184832 388392937 /nfs/dbraw/zinc/39/29/37/388392937.db2.gz VUXRJJNWKQSEAV-OLZOCXBDSA-N 1 0 242.383 2.547 50 5 BFBARO C[C@@H]1CCC[N@H+](Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000023281735 176101639 /nfs/dbraw/zinc/10/16/39/176101639.db2.gz UFRGLHVVKVJGMW-LLVKDONJSA-N 1 0 234.299 2.827 50 5 BFBARO CC[N+](C)(CC)[C@H](C)c1ccc(C(=O)OC)o1 ZINC000000507416 346935966 /nfs/dbraw/zinc/93/59/66/346935966.db2.gz ACKMZFXYIWENHQ-SNVBAGLBSA-N 1 0 240.323 2.614 50 5 BFBARO CC[N+]1(CC)CC2=C(Cl)C=CC[C@@H]2C1 ZINC000000346424 345827502 /nfs/dbraw/zinc/82/75/02/345827502.db2.gz OTVVECHGCQHNPK-SNVBAGLBSA-N 1 0 212.744 2.926 50 5 BFBARO CC[N+](CC)(CC)Cc1ccc([N+](=O)[O-])o1 ZINC000006791537 359670548 /nfs/dbraw/zinc/67/05/48/359670548.db2.gz WKOMXWHYBHGFRG-UHFFFAOYSA-N 1 0 227.284 2.564 50 5 BFBARO O=[N+]([O-])c1ccc2c(C[NH+]3CCCC3)c[nH]c2c1 ZINC000059459178 182941571 /nfs/dbraw/zinc/94/15/71/182941571.db2.gz YDTIVJACAUPSQZ-UHFFFAOYSA-N 1 0 245.282 2.672 50 5 BFBARO C[C@H]1CC(C)(C)O[C@H](C[N+]2(C)CCCCC2)O1 ZINC000000546543 385491037 /nfs/dbraw/zinc/49/10/37/385491037.db2.gz VUXRJJNWKQSEAV-QWHCGFSZSA-N 1 0 242.383 2.547 50 5 BFBARO C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCCC1 ZINC000002165321 385856171 /nfs/dbraw/zinc/85/61/71/385856171.db2.gz WKBGALNETNGJDC-UHFFFAOYSA-N 1 0 235.307 2.725 50 5 BFBARO CCC[N+](CCC)(CCO)Cc1ccccc1 ZINC000000332340 344705163 /nfs/dbraw/zinc/70/51/63/344705163.db2.gz USYQCXBVBBNHPQ-UHFFFAOYSA-N 1 0 236.379 2.816 50 5 BFBARO C[N+]1(Cc2ccco2)Cc2ccccc2C1 ZINC000000376827 383858141 /nfs/dbraw/zinc/85/81/41/383858141.db2.gz CTPYPKIKNDTUMC-UHFFFAOYSA-N 1 0 214.288 2.940 50 5 BFBARO C[N+](C)(C)CC12CC3CC(CC(C3)C1)C2 ZINC000096191848 384442584 /nfs/dbraw/zinc/44/25/84/384442584.db2.gz RZRWCXZTEBCXHG-UHFFFAOYSA-N 1 0 208.369 2.909 50 5 BFBARO C[N+]1(C)C[C@@H]2CCC(Cl)=C(Cl)[C@H]2C1 ZINC000000494847 384760285 /nfs/dbraw/zinc/76/02/85/384760285.db2.gz JIIWFHHPAIWXFI-YUMQZZPRSA-N 1 0 221.151 2.792 50 5 BFBARO C[N+]1(C)C[C@H]2CCC(Cl)=C(Cl)[C@@H]2C1 ZINC000000494846 384761382 /nfs/dbraw/zinc/76/13/82/384761382.db2.gz JIIWFHHPAIWXFI-HTQZYQBOSA-N 1 0 221.151 2.792 50 5 BFBARO C[N+]1(Cc2ccc3c(c2)OCO3)CCCCC1 ZINC000001775368 387711518 /nfs/dbraw/zinc/71/15/18/387711518.db2.gz QWUPLKJEDSIVCH-UHFFFAOYSA-N 1 0 234.319 2.546 50 5 BFBARO Cc1ccc(SCC[NH+](C)C)c([N+](=O)[O-])c1 ZINC000095436099 388770923 /nfs/dbraw/zinc/77/09/23/388770923.db2.gz DKBHTJBLLHISGU-UHFFFAOYSA-N 1 0 240.328 2.557 50 5 BFBARO CC1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000004989133 168185092 /nfs/dbraw/zinc/18/50/92/168185092.db2.gz FAOWFDQRSRDPOT-UHFFFAOYSA-N 1 0 234.299 2.827 50 5 BFBARO C[C@@H]1CCCC[N@@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000004989030 176074016 /nfs/dbraw/zinc/07/40/16/176074016.db2.gz MNUHWTZVEWRRBU-LLVKDONJSA-N 1 0 234.299 2.969 50 5 BFBARO C[N+]12CCC(CC1)[C@H](Cc1ccccc1)C2 ZINC000003171387 487481224 /nfs/dbraw/zinc/48/12/24/487481224.db2.gz NOVLKPGHGFERQT-HWOWSKLDSA-N 1 0 216.348 2.716 50 5 BFBARO C[N+](C)(C)c1ccc(Br)cc1 ZINC000000282352 642763475 /nfs/dbraw/zinc/76/34/75/642763475.db2.gz NUCQHTAJBCXKQI-UHFFFAOYSA-N 1 0 215.114 2.646 50 5 BFBARO