smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1C[C@@H](C)CN(CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1 ZINC000036397888 569171014 /nfs/dbraw/zinc/17/10/14/569171014.db2.gz SOKHEIFVUHIISD-HZPDHXFCSA-N 0 3 410.540 2.769 50 5 HFBAHN C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N[C@@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O ZINC000253428604 569368632 /nfs/dbraw/zinc/36/86/32/569368632.db2.gz KHAUBUSPZMYHJE-FHLIZLRMSA-N 0 3 418.494 2.935 50 5 HFBAHN Cc1nn(CC(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1[N+](=O)[O-] ZINC000004127021 568915358 /nfs/dbraw/zinc/91/53/58/568915358.db2.gz CXSZQZVEAQEGAC-UHFFFAOYSA-N 0 3 401.511 2.521 50 5 HFBAHN CC1CCC(NS(=O)(=O)c2ccc(NCCN3CCCC3)c([N+](=O)[O-])c2)CC1 ZINC000007187834 569227744 /nfs/dbraw/zinc/22/77/44/569227744.db2.gz ZYJCETKBLZLVJA-UHFFFAOYSA-N 0 3 410.540 2.960 50 5 HFBAHN Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1 ZINC000015838318 569013682 /nfs/dbraw/zinc/01/36/82/569013682.db2.gz ASPAVVGQAISSMU-UHFFFAOYSA-N 0 3 410.478 2.646 50 5 HFBAHN COc1cc(C(=O)NCc2ccc(CN(C)C)cc2)c([N+](=O)[O-])c(OC)c1OC ZINC000016102431 569029029 /nfs/dbraw/zinc/02/90/29/569029029.db2.gz PFMPBXHZOCMWLQ-UHFFFAOYSA-N 0 3 403.435 2.612 50 5 HFBAHN CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12 ZINC000169681792 569127751 /nfs/dbraw/zinc/12/77/51/569127751.db2.gz FBQSPXWNFIGBIB-FPOVZHCZSA-N 0 3 400.523 2.973 50 5 HFBAHN CNc1ccc(C(=O)NCCCN2CCN(C)C[C@H]2c2ccccc2)cc1[N+](=O)[O-] ZINC000248021144 559259960 /nfs/dbraw/zinc/25/99/60/559259960.db2.gz HZRRYHMFRFAACV-NRFANRHFSA-N 0 3 411.506 2.745 50 5 HFBAHN CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12 ZINC000169681791 569127822 /nfs/dbraw/zinc/12/78/22/569127822.db2.gz FBQSPXWNFIGBIB-CTNGQTDRSA-N 0 3 400.523 2.973 50 5 HFBAHN O=[N+]([O-])c1cccc(OC[C@H](O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1 ZINC000032769116 527391738 /nfs/dbraw/zinc/39/17/38/527391738.db2.gz VMCMRLXAJNQLMR-IEBWSBKVSA-N 0 3 400.431 2.943 50 5 HFBAHN CCOC(=O)C1=C(CNC2CCCCC2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000004690024 558899531 /nfs/dbraw/zinc/89/95/31/558899531.db2.gz GFCZIBIAPBZACK-GOSISDBHSA-N 0 3 402.451 2.688 50 5 HFBAHN C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N[C@@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O ZINC000253428617 569368612 /nfs/dbraw/zinc/36/86/12/569368612.db2.gz KHAUBUSPZMYHJE-ZTFGCOKTSA-N 0 3 418.494 2.935 50 5 HFBAHN Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 ZINC000004686111 558895489 /nfs/dbraw/zinc/89/54/89/558895489.db2.gz PIDAKPFYXFZVOB-UHFFFAOYSA-N 0 3 421.929 2.866 50 5 HFBAHN CC(C)N(CCNS(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(C)C ZINC000084597265 568951854 /nfs/dbraw/zinc/95/18/54/568951854.db2.gz LRMPITOYTWSXCU-UHFFFAOYSA-N 0 3 408.318 2.754 50 5 HFBAHN C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCC(C)(C)N1CCc2ccccc2C1 ZINC000040080553 571155757 /nfs/dbraw/zinc/15/57/57/571155757.db2.gz APMQBLCXLLMRAH-MRXNPFEDSA-N 0 3 424.501 2.666 50 5 HFBAHN CNc1ccc(C(=O)NCCCN2CCN(C)C[C@@H]2c2ccccc2)cc1[N+](=O)[O-] ZINC000029999896 568855109 /nfs/dbraw/zinc/85/51/09/568855109.db2.gz HZRRYHMFRFAACV-OAQYLSRUSA-N 0 3 411.506 2.745 50 5 HFBAHN CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@H]12 ZINC000035894846 569065121 /nfs/dbraw/zinc/06/51/21/569065121.db2.gz FBQSPXWNFIGBIB-PZJWPPBQSA-N 0 3 400.523 2.973 50 5 HFBAHN C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCC(C)(C)N1CCc2ccccc2C1 ZINC000040080551 571155747 /nfs/dbraw/zinc/15/57/47/571155747.db2.gz APMQBLCXLLMRAH-INIZCTEOSA-N 0 3 424.501 2.666 50 5 HFBAHN CN(C)CCNC(=O)c1cccc(CNC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000058305048 568910182 /nfs/dbraw/zinc/91/01/82/568910182.db2.gz DMCSMSDMJUCBFM-UHFFFAOYSA-N 0 3 419.869 2.861 50 5 HFBAHN Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000015838320 569013725 /nfs/dbraw/zinc/01/37/25/569013725.db2.gz HWRXXJAGFQHVAH-UHFFFAOYSA-N 0 3 410.478 2.646 50 5 HFBAHN C[C@@H]1C[C@H](C)CN(CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1 ZINC000036397886 569171071 /nfs/dbraw/zinc/17/10/71/569171071.db2.gz SOKHEIFVUHIISD-IYBDPMFKSA-N 0 3 410.540 2.769 50 5 HFBAHN O=[N+]([O-])c1cccc(OC[C@@H](O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)c1 ZINC000242038558 569314671 /nfs/dbraw/zinc/31/46/71/569314671.db2.gz VMCMRLXAJNQLMR-HKUYNNGSSA-N 0 3 400.431 2.943 50 5 HFBAHN Cn1c(CCN2CCN(C)CC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000002232495 569319982 /nfs/dbraw/zinc/31/99/82/569319982.db2.gz PIWVOWCIJVGSDU-UHFFFAOYSA-N 0 3 422.489 2.524 50 5 HFBAHN N=C1NC(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)=N[C@H](c2c[nH]c3ccccc32)N1 ZINC000013579220 569256438 /nfs/dbraw/zinc/25/64/38/569256438.db2.gz CFPCJXBTYKAATJ-QGZVFWFLSA-N 0 3 423.458 2.721 50 5 HFBAHN Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)n1 ZINC000015671199 568961637 /nfs/dbraw/zinc/96/16/37/568961637.db2.gz OPZOVMYBBAYOKP-UHFFFAOYSA-N 0 3 410.478 2.646 50 5 HFBAHN O=[N+]([O-])c1cccc(OC[C@H](O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)c1 ZINC000242038559 569314586 /nfs/dbraw/zinc/31/45/86/569314586.db2.gz VMCMRLXAJNQLMR-MJGOQNOKSA-N 0 3 400.431 2.943 50 5 HFBAHN CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@H]12 ZINC000035894844 569065126 /nfs/dbraw/zinc/06/51/26/569065126.db2.gz FBQSPXWNFIGBIB-TZIWHRDSSA-N 0 3 400.523 2.973 50 5 HFBAHN O=[N+]([O-])c1cccc(OC[C@@H](O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1 ZINC000032769117 527391033 /nfs/dbraw/zinc/39/10/33/527391033.db2.gz VMCMRLXAJNQLMR-PKOBYXMFSA-N 0 3 400.431 2.943 50 5 HFBAHN CC(=O)Nc1ccc(NC(=O)CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000005631923 560635260 /nfs/dbraw/zinc/63/52/60/560635260.db2.gz IBPYOEDGUFJLGR-UHFFFAOYSA-N 0 3 405.842 2.847 50 5 HFBAHN Cc1c(NC(=O)CCN2CCC(c3nc(N(C)C)no3)CC2)cccc1[N+](=O)[O-] ZINC000170601542 569243174 /nfs/dbraw/zinc/24/31/74/569243174.db2.gz RVBYZFLLLZCVOA-UHFFFAOYSA-N 0 3 402.455 2.560 50 5 HFBAHN NC(=O)C1(N2CCCCC2)CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC000004624257 132280615 /nfs/dbraw/zinc/28/06/15/132280615.db2.gz HLJOTASOEGIAEN-UHFFFAOYSA-N 0 3 400.401 2.924 50 5 HFBAHN COCCCN1C(=O)C(CC(=O)Nc2ccccc2[N+](=O)[O-])n2c3ccccc3nc21 ZINC000023411187 559173879 /nfs/dbraw/zinc/17/38/79/559173879.db2.gz XACIHMIOOMUQQL-GOSISDBHSA-N 0 3 423.429 2.898 50 5 HFBAHN Cc1cccc(-n2nc([N+](=O)[O-])c(NC3CCN(Cc4ccccc4)CC3)[n+]2[O-])c1 ZINC000004922510 559207166 /nfs/dbraw/zinc/20/71/66/559207166.db2.gz YWIAIAUFWCOZIR-UHFFFAOYSA-N 0 3 408.462 2.799 50 5 HFBAHN C[C@H]1C[C@H](C)CN(CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1 ZINC000036397887 569171058 /nfs/dbraw/zinc/17/10/58/569171058.db2.gz SOKHEIFVUHIISD-HOTGVXAUSA-N 0 3 410.540 2.769 50 5 HFBAHN N=C1NC(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)=N[C@@H](c2c[nH]c3ccccc32)N1 ZINC000013579219 569256433 /nfs/dbraw/zinc/25/64/33/569256433.db2.gz CFPCJXBTYKAATJ-KRWDZBQOSA-N 0 3 423.458 2.721 50 5 HFBAHN CCOC(=O)C1=C(CNC2CCCCC2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004624192 558887769 /nfs/dbraw/zinc/88/77/69/558887769.db2.gz GFCZIBIAPBZACK-SFHVURJKSA-N 0 3 402.451 2.688 50 5 HFBAHN O=[N+]([O-])c1ccc(NCCNCCOc2nonc2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000008398611 568999612 /nfs/dbraw/zinc/99/96/12/568999612.db2.gz FNHPKKONZJVYMT-UHFFFAOYSA-N 0 3 414.378 2.634 50 5 HFBAHN C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N[C@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O ZINC000253428615 569368630 /nfs/dbraw/zinc/36/86/30/569368630.db2.gz KHAUBUSPZMYHJE-OLMNPRSZSA-N 0 3 418.494 2.935 50 5 HFBAHN CCN1CCC(N(C)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000012522824 568842288 /nfs/dbraw/zinc/84/22/88/568842288.db2.gz DAFXSWOLDHNLAF-UHFFFAOYSA-N 0 3 424.567 2.936 50 5 HFBAHN CCN1CCN(c2ccc(Nc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])cc2)CC1 ZINC000007273165 535748841 /nfs/dbraw/zinc/74/88/41/535748841.db2.gz SSBGMCQKSUQOLR-UHFFFAOYSA-N 0 3 404.492 2.884 50 5 HFBAHN C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N[C@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O ZINC000253428610 569368593 /nfs/dbraw/zinc/36/85/93/569368593.db2.gz KHAUBUSPZMYHJE-JLSDUUJJSA-N 0 3 418.494 2.935 50 5 HFBAHN Cn1c(CCN2CCN(C)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000002331685 569375937 /nfs/dbraw/zinc/37/59/37/569375937.db2.gz CEIJRMKCOXPVKP-UHFFFAOYSA-N 0 3 422.489 2.524 50 5 HFBAHN COCCCN1C(=O)C(CC(=O)Nc2ccccc2[N+](=O)[O-])n2c3ccccc3nc21 ZINC000023411190 559173937 /nfs/dbraw/zinc/17/39/37/559173937.db2.gz XACIHMIOOMUQQL-SFHVURJKSA-N 0 3 423.429 2.898 50 5 HFBAHN NC(=O)C1(N2CCCCC2)CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000004624254 132280624 /nfs/dbraw/zinc/28/06/24/132280624.db2.gz FKYKQYUXMIWXRC-UHFFFAOYSA-N 0 3 400.401 2.924 50 5 HFBAHN