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(CN2CCCCC2)cc1 ZINC000004989036 344882862 /nfs/dbraw/zinc/88/28/62/344882862.db2.gz PAMJENUKCYUKLC-UHFFFAOYSA-N 0 3 220.272 2.581 50 5 BFBAHN O=N[C@@]1(c2ccccc2)CCCCC1[N+](=O)[O-] ZINC000004797099 383961491 /nfs/dbraw/zinc/96/14/91/383961491.db2.gz SIZLMMPQQONKDM-NWDGAFQWSA-N 0 3 234.255 2.868 50 5 BFBAHN C[C@H]1CCCCN1Cc1ccc([N+](=O)[O-])cc1 ZINC000004988963 177076874 /nfs/dbraw/zinc/07/68/74/177076874.db2.gz ABVHBEYYUFWLQX-NSHDSACASA-N 0 3 234.299 2.969 50 5 BFBAHN O=[N+]([O-])c1ccccc1CNC1CCCC1 ZINC000000294262 344676776 /nfs/dbraw/zinc/67/67/76/344676776.db2.gz JMTSOBGTJCORHV-UHFFFAOYSA-N 0 3 220.272 2.627 50 5 BFBAHN CCCNCc1c(Cl)cccc1[N+](=O)[O-] ZINC000082582720 169266054 /nfs/dbraw/zinc/26/60/54/169266054.db2.gz KDJUJASDQJNORY-UHFFFAOYSA-N 0 3 228.679 2.748 50 5 BFBAHN Cc1cc(SCCN(C)C)ccc1[N+](=O)[O-] ZINC000092675685 178217884 /nfs/dbraw/zinc/21/78/84/178217884.db2.gz JQKYAHUSSYYNLU-UHFFFAOYSA-N 0 3 240.328 2.557 50 5 BFBAHN CCCCN(C)Cc1cccc([N+](=O)[O-])c1 ZINC000002479831 371554669 /nfs/dbraw/zinc/55/46/69/371554669.db2.gz XAULBHVCTWBVEX-UHFFFAOYSA-N 0 3 222.288 2.827 50 5 BFBAHN C[C@H]1CCCN(Cc2ccccc2[N+](=O)[O-])C1 ZINC000000215742 177102405 /nfs/dbraw/zinc/10/24/05/177102405.db2.gz LWKZOWAGVYOREK-NSHDSACASA-N 0 3 234.299 2.827 50 5 BFBAHN CCN(C)[C@H](C)c1ccccc1[N+](=O)[O-] ZINC000075682463 359646415 /nfs/dbraw/zinc/64/64/15/359646415.db2.gz RUZMEBMKBKBBKH-SECBINFHSA-N 0 3 208.261 2.608 50 5 BFBAHN CNCc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000049531850 173388036 /nfs/dbraw/zinc/38/80/36/173388036.db2.gz LDAPHONQUYLURU-UHFFFAOYSA-N 0 3 232.239 2.574 50 5 BFBAHN CNCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012618851 173388074 /nfs/dbraw/zinc/38/80/74/173388074.db2.gz FMTOIOKBFIQIKL-UHFFFAOYSA-N 0 3 232.239 2.574 50 5 BFBAHN CCCCN(C)Cc1ccccc1[N+](=O)[O-] ZINC000002489825 342721349 /nfs/dbraw/zinc/72/13/49/342721349.db2.gz PFBXJLBPNIXSIN-UHFFFAOYSA-N 0 3 222.288 2.827 50 5 BFBAHN O=[N+]([O-])c1cccc(CNCc2ccccc2)c1 ZINC000004833190 344471665 /nfs/dbraw/zinc/47/16/65/344471665.db2.gz DFYDXMFZQUWIFS-UHFFFAOYSA-N 0 3 242.278 2.885 50 5 BFBAHN O=[N+]([O-])c1ccc(-c2cc3c(o2)CCNC3)cc1 ZINC000091294556 182926317 /nfs/dbraw/zinc/92/63/17/182926317.db2.gz BJWRBNQRMCWLBU-UHFFFAOYSA-N 0 3 244.250 2.501 50 5 BFBAHN O=N[C@@]1(c2ccccc2)CCCCC1[N+](=O)[O-] ZINC000004797104 383960644 /nfs/dbraw/zinc/96/06/44/383960644.db2.gz SIZLMMPQQONKDM-VXGBXAGGSA-N 0 3 234.255 2.868 50 5 BFBAHN O=[N+]([O-])c1ccc2[nH]cc(CN3CCCC3)c2c1 ZINC000095763096 384395510 /nfs/dbraw/zinc/39/55/10/384395510.db2.gz CBLKOOHEMGHOAA-UHFFFAOYSA-N 0 3 245.282 2.672 50 5 BFBAHN C[C@@H]1CCCN(Cc2cccc([N+](=O)[O-])c2)C1 ZINC000004987458 176101978 /nfs/dbraw/zinc/10/19/78/176101978.db2.gz DSXIOZNUPJGVGI-LLVKDONJSA-N 0 3 234.299 2.827 50 5 BFBAHN Nc1ccc2cc3ccc(N)cc3nc2c1 ZINC000003775644 342737613 /nfs/dbraw/zinc/73/76/13/342737613.db2.gz WDVSHHCDHLJJJR-UHFFFAOYSA-N 0 3 209.252 2.552 50 5 fda BFBAHN O=[N+]([O-])c1cccc(CN2CCCCCC2)c1 ZINC000000238428 182943854 /nfs/dbraw/zinc/94/38/54/182943854.db2.gz UZUKQVQCBQYHIT-UHFFFAOYSA-N 0 3 234.299 2.971 50 5 BFBAHN O=[N+]([O-])c1ccccc1/C=C/CN1CCCC1 ZINC000016662835 182948397 /nfs/dbraw/zinc/94/83/97/182948397.db2.gz DMAOZEUHKHOPJG-FNORWQNLSA-N 0 3 232.283 2.704 50 5 BFBAHN C[C@@H]1CCCCN1Cc1ccc([N+](=O)[O-])cc1 ZINC000004988962 176074486 /nfs/dbraw/zinc/07/44/86/176074486.db2.gz ABVHBEYYUFWLQX-LLVKDONJSA-N 0 3 234.299 2.969 50 5 BFBAHN C[C@@H]1CCCN(Cc2ccccc2[N+](=O)[O-])C1 ZINC000000215746 176101886 /nfs/dbraw/zinc/10/18/86/176101886.db2.gz LWKZOWAGVYOREK-LLVKDONJSA-N 0 3 234.299 2.827 50 5 BFBAHN C[C@H]1CCCCN1Cc1ccccc1[N+](=O)[O-] ZINC000000279134 177077719 /nfs/dbraw/zinc/07/77/19/177077719.db2.gz MNUHWTZVEWRRBU-NSHDSACASA-N 0 3 234.299 2.969 50 5 BFBAHN C[C@H]1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000023281737 177101214 /nfs/dbraw/zinc/10/12/14/177101214.db2.gz UFRGLHVVKVJGMW-NSHDSACASA-N 0 3 234.299 2.827 50 5 BFBAHN O=[N+]([O-])c1ccc(CN2CCCCCC2)cc1 ZINC000000239350 344651297 /nfs/dbraw/zinc/65/12/97/344651297.db2.gz AORADOSMPZNEAL-UHFFFAOYSA-N 0 3 234.299 2.971 50 5 BFBAHN CCCN(CC)Cc1cccc([N+](=O)[O-])c1 ZINC000040119889 169128491 /nfs/dbraw/zinc/12/84/91/169128491.db2.gz RDLDGQAPKZMMTA-UHFFFAOYSA-N 0 3 222.288 2.827 50 5 BFBAHN CCN(C)[C@@H](C)c1ccccc1[N+](=O)[O-] ZINC000075682458 344015293 /nfs/dbraw/zinc/01/52/93/344015293.db2.gz RUZMEBMKBKBBKH-VIFPVBQESA-N 0 3 208.261 2.608 50 5 BFBAHN O=[N+]([O-])c1ccccc1CN1CCCCCC1 ZINC000000239338 344651388 /nfs/dbraw/zinc/65/13/88/344651388.db2.gz GJENYKDLLKLFMN-UHFFFAOYSA-N 0 3 234.299 2.971 50 5 BFBAHN O=N[C@]1(c2ccccc2)CCCCC1[N+](=O)[O-] ZINC000004797106 383960070 /nfs/dbraw/zinc/96/00/70/383960070.db2.gz SIZLMMPQQONKDM-NEPJUHHUSA-N 0 3 234.255 2.868 50 5 BFBAHN O=N[C@]1(c2ccccc2)CCCCC1[N+](=O)[O-] ZINC000004797101 383960724 /nfs/dbraw/zinc/96/07/24/383960724.db2.gz SIZLMMPQQONKDM-RYUDHWBXSA-N 0 3 234.255 2.868 50 5 BFBAHN C[C@H]1CCCN(Cc2cccc([N+](=O)[O-])c2)C1 ZINC000004987459 177102512 /nfs/dbraw/zinc/10/25/12/177102512.db2.gz DSXIOZNUPJGVGI-NSHDSACASA-N 0 3 234.299 2.827 50 5 BFBAHN O=[N+]([O-])c1ccc(CNCc2ccccc2)cc1 ZINC000034953387 351364541 /nfs/dbraw/zinc/36/45/41/351364541.db2.gz KONOGIFSMBLJOH-UHFFFAOYSA-N 0 3 242.278 2.885 50 5 BFBAHN O=[N+]([O-])c1cc(F)ccc1CNC1CCCC1 ZINC000083365543 384503778 /nfs/dbraw/zinc/50/37/78/384503778.db2.gz ZYVQPPMRBHEIBI-UHFFFAOYSA-N 0 3 238.262 2.766 50 5 BFBAHN CC(C)NCc1cc(Cl)ccc1[N+](=O)[O-] ZINC000082829128 167116344 /nfs/dbraw/zinc/11/63/44/167116344.db2.gz NCGHWRAULOAMHD-UHFFFAOYSA-N 0 3 228.679 2.746 50 5 BFBAHN CCCCN(C)Cc1ccc([N+](=O)[O-])cc1 ZINC000002489758 347039520 /nfs/dbraw/zinc/03/95/20/347039520.db2.gz RQHPJZYVMMBAOQ-UHFFFAOYSA-N 0 3 222.288 2.827 50 5 BFBAHN C[C@@H]1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000023281735 176101646 /nfs/dbraw/zinc/10/16/46/176101646.db2.gz UFRGLHVVKVJGMW-LLVKDONJSA-N 0 3 234.299 2.827 50 5 BFBAHN Cc1ccc(SCCN(C)C)c([N+](=O)[O-])c1 ZINC000095436099 388770927 /nfs/dbraw/zinc/77/09/27/388770927.db2.gz DKBHTJBLLHISGU-UHFFFAOYSA-N 0 3 240.328 2.557 50 5 BFBAHN CC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000004989133 168185096 /nfs/dbraw/zinc/18/50/96/168185096.db2.gz FAOWFDQRSRDPOT-UHFFFAOYSA-N 0 3 234.299 2.827 50 5 BFBAHN C[C@@H]1CCCCN1Cc1ccccc1[N+](=O)[O-] ZINC000004989030 176074020 /nfs/dbraw/zinc/07/40/20/176074020.db2.gz MNUHWTZVEWRRBU-LLVKDONJSA-N 0 3 234.299 2.969 50 5 BFBAHN