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(N[C@@H]2CCN(Cc3cccc4ccccc43)C2)nc1 ZINC000084598420 564068996 /nfs/dbraw/zinc/06/89/96/564068996.db2.gz TWTSFKKPYBVAGC-QGZVFWFLSA-N 0 3 348.406 3.829 50 5 EHBAHN O=[N+]([O-])c1ccc(N2CCN([C@H]3CCCc4ccccc43)CC2)cc1 ZINC000095350400 564139224 /nfs/dbraw/zinc/13/92/24/564139224.db2.gz ZGFCDDKLQBTTIK-FQEVSTJZSA-N 0 3 337.423 3.794 50 5 EHBAHN O=[N+]([O-])c1ccc(N[C@@H]2CCCN(Cc3ccccc3)C2)c(F)c1 ZINC000084535957 201369374 /nfs/dbraw/zinc/36/93/74/201369374.db2.gz NALOIRGPVQOPSQ-OAHLLOKOSA-N 0 3 329.375 3.810 50 5 EHBAHN O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N[C@@H]1CCN(C2CC2)C1 ZINC000071826819 203121271 /nfs/dbraw/zinc/12/12/71/203121271.db2.gz OUICVTZXGWBTEA-MRVPVSSYSA-N 0 3 349.740 3.916 50 5 EHBAHN CC1(C)CN(CCc2ncc(-c3cccc([N+](=O)[O-])c3)o2)CCS1 ZINC000075107728 203301587 /nfs/dbraw/zinc/30/15/87/203301587.db2.gz SBLXGYCFWHZCPP-UHFFFAOYSA-N 0 3 347.440 3.620 50 5 EHBAHN COC(=O)Nc1ccc(CN[C@H](C)c2cccc([N+](=O)[O-])c2C)cc1 ZINC000095420442 564139923 /nfs/dbraw/zinc/13/99/23/564139923.db2.gz DIBUFECAZLLBFU-CYBMUJFWSA-N 0 3 343.383 3.932 50 5 EHBAHN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C[C@@H](O)c1ccc(Cl)cc1 ZINC000032906830 202240769 /nfs/dbraw/zinc/24/07/69/202240769.db2.gz VCUJXKBHPJPBAQ-YVEFUNNKSA-N 0 3 334.803 3.975 50 5 EHBAHN O=[N+]([O-])c1ccccc1N1CCN([C@H]2CCCc3ccccc32)CC1 ZINC000084581916 564068837 /nfs/dbraw/zinc/06/88/37/564068837.db2.gz BBELRJOHESFQLN-SFHVURJKSA-N 0 3 337.423 3.794 50 5 EHBAHN Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN(C)[C@@H](C)c1cccs1 ZINC000058441797 564159126 /nfs/dbraw/zinc/15/91/26/564159126.db2.gz FOGVIBIFPMXADY-ZDUSSCGKSA-N 0 3 347.440 3.986 50 5 EHBAHN C[C@@H](N[C@@H](c1ccccc1)C1CC1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000012672565 564062556 /nfs/dbraw/zinc/06/25/56/564062556.db2.gz LQGULOGKDQRVHD-ACJLOTCBSA-N 0 3 339.395 3.663 50 5 EHBAHN CN(C(=O)CN1CCC[C@@H]1C1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000083869428 564064094 /nfs/dbraw/zinc/06/40/94/564064094.db2.gz KJHNSPZYLYPMAB-GOSISDBHSA-N 0 3 345.443 3.602 50 5 EHBAHN C[C@H](NCc1ccc(Cn2ccnc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000095420163 564139944 /nfs/dbraw/zinc/13/99/44/564139944.db2.gz BEKCZYYTCYOSFU-HNNXBMFYSA-N 0 3 336.395 3.690 50 5 EHBAHN Cc1c(CNC2(c3ccc(F)cc3)CCOCC2)cccc1[N+](=O)[O-] ZINC000069818685 203053848 /nfs/dbraw/zinc/05/38/48/203053848.db2.gz FJHASJWTBBOOEC-UHFFFAOYSA-N 0 3 344.386 3.838 50 5 EHBAHN CN(C)[C@H](CNc1ccc2ncccc2c1[N+](=O)[O-])c1cccs1 ZINC000042110178 564174650 /nfs/dbraw/zinc/17/46/50/564174650.db2.gz TVHWFTOEQYFDMF-OAHLLOKOSA-N 0 3 342.424 3.919 50 5 EHBAHN O=C(Nc1cccc(CN2CCCCC2)c1)c1ccccc1[N+](=O)[O-] ZINC000031621214 202207528 /nfs/dbraw/zinc/20/75/28/202207528.db2.gz JKRNJOIQMHHGSX-UHFFFAOYSA-N 0 3 339.395 3.833 50 5 EHBAHN CN1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000005525674 564004950 /nfs/dbraw/zinc/00/49/50/564004950.db2.gz ADSQMWMNCUJMRN-DLBZAZTESA-N 0 3 344.798 3.776 50 5 EHBAHN COc1ccc(-c2ccc(CNC3(C)CCOCC3)o2)c([N+](=O)[O-])c1 ZINC000095434277 564140374 /nfs/dbraw/zinc/14/03/74/564140374.db2.gz FLEHNVPTRBQXMH-UHFFFAOYSA-N 0 3 346.383 3.522 50 5 EHBAHN Cc1ccc([N+](=O)[O-])cc1[C@@H](C)N1CCC(OC2CCOCC2)CC1 ZINC000097048459 563966992 /nfs/dbraw/zinc/96/69/92/563966992.db2.gz VKRIKMLPUPCZNM-OAHLLOKOSA-N 0 3 348.443 3.624 50 5 EHBAHN CN1C[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000005698942 564019300 /nfs/dbraw/zinc/01/93/00/564019300.db2.gz ADSQMWMNCUJMRN-SJORKVTESA-N 0 3 344.798 3.776 50 5 EHBAHN O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@@H]4CCCC[C@@H]43)n2)c1 ZINC000046054568 564029388 /nfs/dbraw/zinc/02/93/88/564029388.db2.gz FZTDBERQTGWLCP-BBRMVZONSA-N 0 3 342.399 3.799 50 5 EHBAHN C[C@@H](c1ccncc1)N1CCC(Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000091503987 564087742 /nfs/dbraw/zinc/08/77/42/564087742.db2.gz VLPWXFUHGWJIJT-AWEZNQCLSA-N 0 3 326.400 3.627 50 5 EHBAHN O=[N+]([O-])c1ccc(N[C@H]2CCN(Cc3cccc4ccccc43)C2)nc1 ZINC000084598418 564068979 /nfs/dbraw/zinc/06/89/79/564068979.db2.gz TWTSFKKPYBVAGC-KRWDZBQOSA-N 0 3 348.406 3.829 50 5 EHBAHN CC(C)[C@H](NCc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2 ZINC000039979618 564167723 /nfs/dbraw/zinc/16/77/23/564167723.db2.gz FDCOIGFBPDQLIC-IBGZPJMESA-N 0 3 342.395 3.853 50 5 EHBAHN O=[N+]([O-])c1ccc(N[C@H]2CCN(Cc3ccccc3)C2)c2ccncc21 ZINC000046228912 204334711 /nfs/dbraw/zinc/33/47/11/204334711.db2.gz ORPKYVATNVQLQA-INIZCTEOSA-N 0 3 348.406 3.829 50 5 EHBAHN CC(C)[C@H](C)N(Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C1CC1 ZINC000052637160 214138315 /nfs/dbraw/zinc/13/83/15/214138315.db2.gz RYLMFTBFEUJZKQ-LBPRGKRZSA-N 0 3 330.388 3.654 50 5 EHBAHN CCN(CC)Cc1cccc(NC(=O)Cc2ccccc2[N+](=O)[O-])c1 ZINC000036763421 213117362 /nfs/dbraw/zinc/11/73/62/213117362.db2.gz SZXLUBFTHIPMEF-UHFFFAOYSA-N 0 3 341.411 3.618 50 5 EHBAHN Cc1ccc([N+](=O)[O-])cc1[C@H](C)N1CCC(OC2CCOCC2)CC1 ZINC000097048460 218932020 /nfs/dbraw/zinc/93/20/20/218932020.db2.gz VKRIKMLPUPCZNM-HNNXBMFYSA-N 0 3 348.443 3.624 50 5 EHBAHN COc1cc(CN2CCC[C@@H]3CCCC[C@@H]32)c([N+](=O)[O-])cc1OC ZINC000004989053 210350546 /nfs/dbraw/zinc/35/05/46/210350546.db2.gz TVLFCBDSKNDCPN-ZFWWWQNUSA-N 0 3 334.416 3.767 50 5 EHBAHN O=[N+]([O-])c1cccc(-c2noc(CN(C3CC3)C3CCCCC3)n2)c1 ZINC000047904057 564029824 /nfs/dbraw/zinc/02/98/24/564029824.db2.gz LELBKGSKSFFLRO-UHFFFAOYSA-N 0 3 342.399 3.942 50 5 EHBAHN O=[N+]([O-])c1ccc(N[C@H]2CCCN(Cc3ccccc3)C2)c(F)c1 ZINC000084535955 564068660 /nfs/dbraw/zinc/06/86/60/564068660.db2.gz NALOIRGPVQOPSQ-HNNXBMFYSA-N 0 3 329.375 3.810 50 5 EHBAHN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)CCC(=O)Nc1ccccc1 ZINC000024864674 563877003 /nfs/dbraw/zinc/87/70/03/563877003.db2.gz SIBIGAJWQDVGGE-CQSZACIVSA-N 0 3 327.384 3.616 50 5 EHBAHN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1ccc(-n2cccn2)cc1 ZINC000016420365 564085989 /nfs/dbraw/zinc/08/59/89/564085989.db2.gz UVVXEFBEEPRWSE-HNNXBMFYSA-N 0 3 336.395 3.974 50 5 EHBAHN CC[S@](=O)[C@@H]1CCC[C@@H](N[C@H](C)c2ccc(C)c([N+](=O)[O-])c2)C1 ZINC000252486035 564119350 /nfs/dbraw/zinc/11/93/50/564119350.db2.gz COUDLCBJUJGUEX-MALQSCRYSA-N 0 3 338.473 3.634 50 5 EHBAHN O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccccc1[N+](=O)[O-] ZINC000000514995 563339944 /nfs/dbraw/zinc/33/99/44/563339944.db2.gz RGNXVOVOGXDZFZ-UHFFFAOYSA-N 0 3 339.395 3.833 50 5 EHBAHN CCOC(=O)c1cnc2c3ccccc3ccc2c1NCCN(C)C ZINC000000098435 563981488 /nfs/dbraw/zinc/98/14/88/563981488.db2.gz SBHIFTIUVDWWMO-UHFFFAOYSA-N 0 3 337.423 3.538 50 5 EHBAHN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CCC(=O)Nc1ccccc1 ZINC000024864680 564034174 /nfs/dbraw/zinc/03/41/74/564034174.db2.gz SIBIGAJWQDVGGE-AWEZNQCLSA-N 0 3 327.384 3.616 50 5 EHBAHN O=C(Nc1cccc(CN2CCCCC2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000031621158 564159599 /nfs/dbraw/zinc/15/95/99/564159599.db2.gz XHRLLVGCWKWTDF-UHFFFAOYSA-N 0 3 339.395 3.833 50 5 EHBAHN Cc1cccc(C(=O)Nc2cccc(CN3CCCC3)c2)c1[N+](=O)[O-] ZINC000040512033 213328998 /nfs/dbraw/zinc/32/89/98/213328998.db2.gz OPIRHVOHCHEPQW-UHFFFAOYSA-N 0 3 339.395 3.751 50 5 EHBAHN Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1ccccc1CN1CCCC1 ZINC000065623090 564108538 /nfs/dbraw/zinc/10/85/38/564108538.db2.gz PXKJOQWFGMASAX-UHFFFAOYSA-N 0 3 339.395 3.751 50 5 EHBAHN O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@@H]4CCCC[C@H]43)n2)c1 ZINC000230119199 242232501 /nfs/dbraw/zinc/23/25/01/242232501.db2.gz FZTDBERQTGWLCP-XJKSGUPXSA-N 0 3 342.399 3.799 50 5 EHBAHN CC(C)[C@@H](NCc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2 ZINC000039979620 213248149 /nfs/dbraw/zinc/24/81/49/213248149.db2.gz FDCOIGFBPDQLIC-LJQANCHMSA-N 0 3 342.395 3.853 50 5 EHBAHN COc1cc(CN2CCC[C@H]3CCCC[C@H]32)c([N+](=O)[O-])cc1OC ZINC000005577878 564005725 /nfs/dbraw/zinc/00/57/25/564005725.db2.gz TVLFCBDSKNDCPN-UKRRQHHQSA-N 0 3 334.416 3.767 50 5 EHBAHN O=[N+]([O-])c1cccc(OCCN2CCC(Cc3ccccc3)CC2)c1 ZINC000004832868 210292602 /nfs/dbraw/zinc/29/26/02/210292602.db2.gz WWDZNZODFVWNFR-UHFFFAOYSA-N 0 3 340.423 3.928 50 5 EHBAHN CCN(CC)C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000004491879 563733105 /nfs/dbraw/zinc/73/31/05/563733105.db2.gz PZKUSJLTKDVNCX-SFHVURJKSA-N 0 3 342.395 3.835 50 5 EHBAHN COc1cc(CN2CCC[C@@H]3CCCC[C@H]32)c([N+](=O)[O-])cc1OC ZINC000005729755 564024028 /nfs/dbraw/zinc/02/40/28/564024028.db2.gz TVLFCBDSKNDCPN-DZGCQCFKSA-N 0 3 334.416 3.767 50 5 EHBAHN C[C@H](N[C@@H](c1ccccc1)C1CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000012674503 564062536 /nfs/dbraw/zinc/06/25/36/564062536.db2.gz QIUDIZALHQKGFX-UGSOOPFHSA-N 0 3 339.395 3.663 50 5 EHBAHN O=C(c1ccccc1)c1ccc(N2CCc3cnccc32)c([N+](=O)[O-])c1 ZINC000075103613 564080045 /nfs/dbraw/zinc/08/00/45/564080045.db2.gz ZBQUWCCKNNWIPC-UHFFFAOYSA-N 0 3 345.358 3.915 50 5 EHBAHN CN1C[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000005525654 564004957 /nfs/dbraw/zinc/00/49/57/564004957.db2.gz ADSQMWMNCUJMRN-IAGOWNOFSA-N 0 3 344.798 3.776 50 5 EHBAHN O=[N+]([O-])c1cccc(-c2ccc(SCCN3CCCCC3)nn2)c1 ZINC000005410576 564003715 /nfs/dbraw/zinc/00/37/15/564003715.db2.gz IUWUXFNRRMJABN-UHFFFAOYSA-N 0 3 344.440 3.630 50 5 EHBAHN CN(C(=O)CN1CCC[C@H]1C1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000083869431 564064087 /nfs/dbraw/zinc/06/40/87/564064087.db2.gz KJHNSPZYLYPMAB-SFHVURJKSA-N 0 3 345.443 3.602 50 5 EHBAHN O=C(CCN1CCC[C@H]1c1cccs1)Nc1ccc([N+](=O)[O-])cc1 ZINC000032903069 563789863 /nfs/dbraw/zinc/78/98/63/563789863.db2.gz HCNHTRWJEFFAJO-HNNXBMFYSA-N 0 3 345.424 3.822 50 5 EHBAHN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1ccc(-n2cccn2)cc1 ZINC000016420364 564085992 /nfs/dbraw/zinc/08/59/92/564085992.db2.gz UVVXEFBEEPRWSE-OAHLLOKOSA-N 0 3 336.395 3.974 50 5 EHBAHN Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN(C)[C@@H](C)c1cccs1 ZINC000058140485 564157717 /nfs/dbraw/zinc/15/77/17/564157717.db2.gz ILKGJAXQFGKUMI-ZDUSSCGKSA-N 0 3 347.440 3.986 50 5 EHBAHN O=[N+]([O-])c1cccc(N2CCN([C@H]3CCCc4ccccc43)CC2)c1 ZINC000069350356 215384505 /nfs/dbraw/zinc/38/45/05/215384505.db2.gz OLAQWFRSIFNSFA-FQEVSTJZSA-N 0 3 337.423 3.794 50 5 EHBAHN O=[N+]([O-])c1cccc(CN[C@H](C[C@H]2CCOC2)c2ccccc2)c1 ZINC000095435728 218378849 /nfs/dbraw/zinc/37/88/49/218378849.db2.gz RHMCLGBDBLHJKD-VQIMIIECSA-N 0 3 326.396 3.852 50 5 EHBAHN COc1cc(CN2CCC[C@H]3CCCC[C@@H]32)c([N+](=O)[O-])cc1OC ZINC000004989052 210351063 /nfs/dbraw/zinc/35/10/63/210351063.db2.gz TVLFCBDSKNDCPN-HIFRSBDPSA-N 0 3 334.416 3.767 50 5 EHBAHN C[C@@H](NCc1ccc(Cn2ccnc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000095420164 218360755 /nfs/dbraw/zinc/36/07/55/218360755.db2.gz BEKCZYYTCYOSFU-OAHLLOKOSA-N 0 3 336.395 3.690 50 5 EHBAHN CC[S@@](=O)[C@@H]1CCC[C@H](N[C@@H](C)c2ccc(C)c([N+](=O)[O-])c2)C1 ZINC000096479099 564148525 /nfs/dbraw/zinc/14/85/25/564148525.db2.gz COUDLCBJUJGUEX-YYVJSBQZSA-N 0 3 338.473 3.634 50 5 EHBAHN CCN(CC)Cc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000031538561 564159501 /nfs/dbraw/zinc/15/95/01/564159501.db2.gz QCEXTAPCYVHZAO-UHFFFAOYSA-N 0 3 327.384 3.689 50 5 EHBAHN O=[N+]([O-])c1cc(CN(C2CC2)C2CCCCC2)c2c(c1)COCO2 ZINC000048008860 564029943 /nfs/dbraw/zinc/02/99/43/564029943.db2.gz CEWQMUDTEHPXTN-UHFFFAOYSA-N 0 3 332.400 3.758 50 5 EHBAHN COC(=O)Nc1ccc(CN[C@@H](C)c2cccc([N+](=O)[O-])c2C)cc1 ZINC000095420443 218360975 /nfs/dbraw/zinc/36/09/75/218360975.db2.gz DIBUFECAZLLBFU-ZDUSSCGKSA-N 0 3 343.383 3.932 50 5 EHBAHN CN(C)[C@@H](CNc1ccc([N+](=O)[O-])c2cnccc12)c1ccccc1 ZINC000005689398 564018867 /nfs/dbraw/zinc/01/88/67/564018867.db2.gz DBIYQTYVUCLMPZ-IBGZPJMESA-N 0 3 336.395 3.858 50 5 EHBAHN C[C@H](N[C@H](c1ccccc1)C1CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000012674522 564062525 /nfs/dbraw/zinc/06/25/25/564062525.db2.gz QIUDIZALHQKGFX-SCLBCKFNSA-N 0 3 339.395 3.663 50 5 EHBAHN CC(C)N1CC[C@H](NC(=O)c2cc3ccccc3c3cccnc23)C1 ZINC000070857103 564174461 /nfs/dbraw/zinc/17/44/61/564174461.db2.gz JHAUJNMELXEICN-INIZCTEOSA-N 0 3 333.435 3.601 50 5 EHBAHN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C[C@H](O)c1ccc(Cl)cc1 ZINC000034868149 563919908 /nfs/dbraw/zinc/91/99/08/563919908.db2.gz VCUJXKBHPJPBAQ-SJCJKPOMSA-N 0 3 334.803 3.975 50 5 EHBAHN CC1CCN([C@@H](CNc2ncccc2[N+](=O)[O-])c2ccccc2)CC1 ZINC000060451831 563963570 /nfs/dbraw/zinc/96/35/70/563963570.db2.gz NPINZANQECYGMF-SFHVURJKSA-N 0 3 340.427 3.875 50 5 EHBAHN CCN(CC)Cc1cccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000012974373 564135731 /nfs/dbraw/zinc/13/57/31/564135731.db2.gz PXPSLDBTBWJDGJ-UHFFFAOYSA-N 0 3 341.411 3.997 50 5 EHBAHN O=[N+]([O-])c1ccc(OCCCCN2CCc3ccccc3C2)cc1 ZINC000002844573 564152825 /nfs/dbraw/zinc/15/28/25/564152825.db2.gz XEDVBYLUISOGOO-UHFFFAOYSA-N 0 3 326.396 3.812 50 5 EHBAHN Cc1ccccc1CN1CCCN(c2cccc(F)c2[N+](=O)[O-])CC1 ZINC000095369484 218301648 /nfs/dbraw/zinc/30/16/48/218301648.db2.gz KUACAWWNHBMNPO-UHFFFAOYSA-N 0 3 343.402 3.755 50 5 EHBAHN Cc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)oc3=N)cc1 ZINC000005572688 564005759 /nfs/dbraw/zinc/00/57/59/564005759.db2.gz FHPJJGVQRZNBLC-UHFFFAOYSA-N 0 3 341.374 3.811 50 5 EHBAHN O=[N+]([O-])c1cccc(N2CCN([C@@H]3CCCc4ccccc43)CC2)c1 ZINC000069350357 215384753 /nfs/dbraw/zinc/38/47/53/215384753.db2.gz OLAQWFRSIFNSFA-HXUWFJFHSA-N 0 3 337.423 3.794 50 5 EHBAHN CC(C)(C)C[C@@H]1CCCN1Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000057863872 564156282 /nfs/dbraw/zinc/15/62/82/564156282.db2.gz IMNSXRZHKIRGAT-HNNXBMFYSA-N 0 3 334.416 3.862 50 5 EHBAHN O=[N+]([O-])c1ccc(CN2CCC(c3nc4ccccc4[nH]3)CC2)cc1 ZINC000004315206 210166884 /nfs/dbraw/zinc/16/68/84/210166884.db2.gz DIPOULFVXSDKJN-UHFFFAOYSA-N 0 3 336.395 3.851 50 5 EHBAHN O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@H]4CCCC[C@@H]43)n2)c1 ZINC000046054567 564029371 /nfs/dbraw/zinc/02/93/71/564029371.db2.gz FZTDBERQTGWLCP-CJNGLKHVSA-N 0 3 342.399 3.799 50 5 EHBAHN CC(C)(C)C[C@H]1CCCN1Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000057863874 564156254 /nfs/dbraw/zinc/15/62/54/564156254.db2.gz IMNSXRZHKIRGAT-OAHLLOKOSA-N 0 3 334.416 3.862 50 5 EHBAHN C[C@@H](N[C@H](c1ccccc1)C1CC1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000012672583 564062521 /nfs/dbraw/zinc/06/25/21/564062521.db2.gz LQGULOGKDQRVHD-FZKQIMNGSA-N 0 3 339.395 3.663 50 5 EHBAHN O=[N+]([O-])c1ccc(-c2noc(CN(C3CC3)C3CCCCC3)n2)cc1 ZINC000048342878 564031222 /nfs/dbraw/zinc/03/12/22/564031222.db2.gz YBSKMGVXKPXKPC-UHFFFAOYSA-N 0 3 342.399 3.942 50 5 EHBAHN Cc1c(NC(=O)CCN(C)[C@@H](C)c2cccs2)cccc1[N+](=O)[O-] ZINC000058140858 564157761 /nfs/dbraw/zinc/15/77/61/564157761.db2.gz XEHVRPIEPLTMSL-ZDUSSCGKSA-N 0 3 347.440 3.986 50 5 EHBAHN O=[N+]([O-])c1cccc(CN[C@H](C[C@@H]2CCOC2)c2ccccc2)c1 ZINC000095435726 218378499 /nfs/dbraw/zinc/37/84/99/218378499.db2.gz RHMCLGBDBLHJKD-QFBILLFUSA-N 0 3 326.396 3.852 50 5 EHBAHN CCN(CC)Cc1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000024928426 212448379 /nfs/dbraw/zinc/44/83/79/212448379.db2.gz NZWYBGJSFXBPKF-UHFFFAOYSA-N 0 3 341.411 3.618 50 5 EHBAHN CN(C)[C@@H](CNc1ccc([N+](=O)[O-])c2cnccc12)c1cccs1 ZINC000012557488 211410505 /nfs/dbraw/zinc/41/05/05/211410505.db2.gz SOHKLGPUDRHCKJ-INIZCTEOSA-N 0 3 342.424 3.919 50 5 EHBAHN O=[N+]([O-])c1ccc(N2CCN([C@@H]3CCCc4ccccc43)CC2)cc1 ZINC000095350401 218284960 /nfs/dbraw/zinc/28/49/60/218284960.db2.gz ZGFCDDKLQBTTIK-HXUWFJFHSA-N 0 3 337.423 3.794 50 5 EHBAHN CCN1CCC[C@@H](NC(=O)c2cc3ccccc3c3cccnc23)C1 ZINC000071820729 564111278 /nfs/dbraw/zinc/11/12/78/564111278.db2.gz DRLRFDULUJBDFM-MRXNPFEDSA-N 0 3 333.435 3.602 50 5 EHBAHN Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN(C)[C@H](C)c1cccs1 ZINC000058441799 564159145 /nfs/dbraw/zinc/15/91/45/564159145.db2.gz FOGVIBIFPMXADY-CYBMUJFWSA-N 0 3 347.440 3.986 50 5 EHBAHN C[C@@H](CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 ZINC000004980822 563993615 /nfs/dbraw/zinc/99/36/15/563993615.db2.gz SPVGXIWVYYXBFB-KRWDZBQOSA-N 0 3 339.439 3.911 50 5 EHBAHN CC[S@](=O)[C@@H]1CCC[C@@H](N[C@@H](C)c2ccc(C)c([N+](=O)[O-])c2)C1 ZINC000195541205 564123687 /nfs/dbraw/zinc/12/36/87/564123687.db2.gz COUDLCBJUJGUEX-XGGYBDDLSA-N 0 3 338.473 3.634 50 5 EHBAHN O=[N+]([O-])c1cccc(CN[C@@H](C[C@@H]2CCOC2)c2ccccc2)c1 ZINC000095435727 218378248 /nfs/dbraw/zinc/37/82/48/218378248.db2.gz RHMCLGBDBLHJKD-LPHOPBHVSA-N 0 3 326.396 3.852 50 5 EHBAHN CN(C)[C@H](CNc1ccc([N+](=O)[O-])c2cnccc12)c1ccccc1 ZINC000005689399 564018847 /nfs/dbraw/zinc/01/88/47/564018847.db2.gz DBIYQTYVUCLMPZ-LJQANCHMSA-N 0 3 336.395 3.858 50 5 EHBAHN CN1C[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(Cl)cc2)C1 ZINC000106341653 564026380 /nfs/dbraw/zinc/02/63/80/564026380.db2.gz ADSQMWMNCUJMRN-IRXDYDNUSA-N 0 3 344.798 3.776 50 5 EHBAHN O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@H]4CCCC[C@H]43)n2)c1 ZINC000230119203 242232645 /nfs/dbraw/zinc/23/26/45/242232645.db2.gz FZTDBERQTGWLCP-CZUORRHYSA-N 0 3 342.399 3.799 50 5 EHBAHN C[C@H](N[C@H](c1ccccc1)C1CC1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000012672574 564062544 /nfs/dbraw/zinc/06/25/44/564062544.db2.gz LQGULOGKDQRVHD-SCLBCKFNSA-N 0 3 339.395 3.663 50 5 EHBAHN CN(C)[C@@H](CNc1ccc2ncccc2c1[N+](=O)[O-])c1cccs1 ZINC000042110175 564174640 /nfs/dbraw/zinc/17/46/40/564174640.db2.gz TVHWFTOEQYFDMF-HNNXBMFYSA-N 0 3 342.424 3.919 50 5 EHBAHN O=[N+]([O-])c1ccc(N[C@@H]2CCN(Cc3ccccc3)C2)c2ccncc21 ZINC000046228915 563915993 /nfs/dbraw/zinc/91/59/93/563915993.db2.gz ORPKYVATNVQLQA-MRXNPFEDSA-N 0 3 348.406 3.829 50 5 EHBAHN C[C@@H](CCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000023282865 563976487 /nfs/dbraw/zinc/97/64/87/563976487.db2.gz RMHHGPJNRRDBLT-KRWDZBQOSA-N 0 3 339.439 3.738 50 5 EHBAHN COc1ccc([C@H](CNc2ccc([N+](=O)[O-])cc2Cl)N(C)C)cc1 ZINC000008063229 564162500 /nfs/dbraw/zinc/16/25/00/564162500.db2.gz SVRUMXGYCSTJDO-KRWDZBQOSA-N 0 3 349.818 3.972 50 5 EHBAHN O=[N+]([O-])c1cc(CNCCCn2cnc3ccccc32)ccc1Cl ZINC000008718512 210989460 /nfs/dbraw/zinc/98/94/60/210989460.db2.gz MZMPOKZSAGMQOO-UHFFFAOYSA-N 0 3 344.802 3.778 50 5 EHBAHN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C[C@@H](O)c1ccc(Cl)cc1 ZINC000032906829 563793074 /nfs/dbraw/zinc/79/30/74/563793074.db2.gz VCUJXKBHPJPBAQ-SJKOYZFVSA-N 0 3 334.803 3.975 50 5 EHBAHN C[C@H](CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 ZINC000004980826 563993626 /nfs/dbraw/zinc/99/36/26/563993626.db2.gz SPVGXIWVYYXBFB-QGZVFWFLSA-N 0 3 339.439 3.911 50 5 EHBAHN CN(CCc1ncc(-c2cccc([N+](=O)[O-])c2)o1)Cc1ccco1 ZINC000069893976 564172671 /nfs/dbraw/zinc/17/26/71/564172671.db2.gz KSCWXRJRYVGFJU-UHFFFAOYSA-N 0 3 327.340 3.517 50 5 EHBAHN O=C(CCN1CCC[C@@H]1c1cccs1)Nc1ccc([N+](=O)[O-])cc1 ZINC000032903068 563789901 /nfs/dbraw/zinc/78/99/01/563789901.db2.gz HCNHTRWJEFFAJO-OAHLLOKOSA-N 0 3 345.424 3.822 50 5 EHBAHN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C[C@H](O)c1ccc(Cl)cc1 ZINC000034868150 563919919 /nfs/dbraw/zinc/91/99/19/563919919.db2.gz VCUJXKBHPJPBAQ-PXAZEXFGSA-N 0 3 334.803 3.975 50 5 EHBAHN Cc1c(NC(=O)CCN(C)[C@H](C)c2cccs2)cccc1[N+](=O)[O-] ZINC000058140868 564157781 /nfs/dbraw/zinc/15/77/81/564157781.db2.gz XEHVRPIEPLTMSL-CYBMUJFWSA-N 0 3 347.440 3.986 50 5 EHBAHN COc1ccc([C@@H](CNc2ccc([N+](=O)[O-])cc2Cl)N(C)C)cc1 ZINC000008063230 564003926 /nfs/dbraw/zinc/00/39/26/564003926.db2.gz SVRUMXGYCSTJDO-QGZVFWFLSA-N 0 3 349.818 3.972 50 5 EHBAHN CCN(CCOc1ccccc1[N+](=O)[O-])[C@H](C)c1cccc(O)c1 ZINC000072308226 563916088 /nfs/dbraw/zinc/91/60/88/563916088.db2.gz KOBLBFRSVCFQCV-CQSZACIVSA-N 0 3 330.384 3.762 50 5 EHBAHN CCN(CCOc1ccccc1[N+](=O)[O-])[C@@H](C)c1cccc(O)c1 ZINC000072308225 563983647 /nfs/dbraw/zinc/98/36/47/563983647.db2.gz KOBLBFRSVCFQCV-AWEZNQCLSA-N 0 3 330.384 3.762 50 5 EHBAHN CC1CCN([C@H](CNc2ncccc2[N+](=O)[O-])c2ccccc2)CC1 ZINC000084698023 564069706 /nfs/dbraw/zinc/06/97/06/564069706.db2.gz NPINZANQECYGMF-GOSISDBHSA-N 0 3 340.427 3.875 50 5 EHBAHN CCN(CC)C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000004491881 563733155 /nfs/dbraw/zinc/73/31/55/563733155.db2.gz PZKUSJLTKDVNCX-GOSISDBHSA-N 0 3 342.395 3.835 50 5 EHBAHN CN(Cc1nc(-c2cccc([N+](=O)[O-])c2)no1)C1CCCCCC1 ZINC000025932720 564066910 /nfs/dbraw/zinc/06/69/10/564066910.db2.gz OBGBMRHNQWGIAI-UHFFFAOYSA-N 0 3 330.388 3.799 50 5 EHBAHN CCN1CCC[C@H](NC(=O)c2cc3ccccc3c3cccnc23)C1 ZINC000071820728 564111245 /nfs/dbraw/zinc/11/12/45/564111245.db2.gz DRLRFDULUJBDFM-INIZCTEOSA-N 0 3 333.435 3.602 50 5 EHBAHN O=[N+]([O-])c1ccccc1N1CCN([C@@H]2CCCc3ccccc32)CC1 ZINC000060755524 132804951 /nfs/dbraw/zinc/80/49/51/132804951.db2.gz BBELRJOHESFQLN-GOSISDBHSA-N 0 3 337.423 3.794 50 5 EHBAHN CN(C)[C@H](CNc1ccc([N+](=O)[O-])c2cnccc12)c1cccs1 ZINC000012557489 564059378 /nfs/dbraw/zinc/05/93/78/564059378.db2.gz SOHKLGPUDRHCKJ-MRXNPFEDSA-N 0 3 342.424 3.919 50 5 EHBAHN CC[S@@](=O)[C@@H]1CCC[C@H](N[C@H](C)c2ccc(C)c([N+](=O)[O-])c2)C1 ZINC000110688792 564025932 /nfs/dbraw/zinc/02/59/32/564025932.db2.gz COUDLCBJUJGUEX-YGPZVILASA-N 0 3 338.473 3.634 50 5 EHBAHN O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N[C@H]1CCN(C2CC2)C1 ZINC000071826820 564175685 /nfs/dbraw/zinc/17/56/85/564175685.db2.gz OUICVTZXGWBTEA-QMMMGPOBSA-N 0 3 349.740 3.916 50 5 EHBAHN CC(C)[C@@H](C)N(Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C1CC1 ZINC000052637157 214137378 /nfs/dbraw/zinc/13/73/78/214137378.db2.gz RYLMFTBFEUJZKQ-GFCCVEGCSA-N 0 3 330.388 3.654 50 5 EHBAHN OCCN1CCN(Cc2ccc3ccc4cccc5ccc2c3c45)CC1 ZINC000019633684 212052955 /nfs/dbraw/zinc/05/29/55/212052955.db2.gz MDLYISKQZVAPLL-UHFFFAOYSA-N 0 3 344.458 3.694 50 5 EHBAHN C[C@H](N[C@@H](c1ccccc1)C1CC1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000012672556 564062531 /nfs/dbraw/zinc/06/25/31/564062531.db2.gz LQGULOGKDQRVHD-UGSOOPFHSA-N 0 3 339.395 3.663 50 5 EHBAHN O=[N+]([O-])c1cccc(CN[C@@H](C[C@H]2CCOC2)c2ccccc2)c1 ZINC000095435729 218378415 /nfs/dbraw/zinc/37/84/15/218378415.db2.gz RHMCLGBDBLHJKD-APWZRJJASA-N 0 3 326.396 3.852 50 5 EHBAHN C[C@H](c1ccncc1)N1CCC(Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000091503990 564032157 /nfs/dbraw/zinc/03/21/57/564032157.db2.gz VLPWXFUHGWJIJT-CQSZACIVSA-N 0 3 326.400 3.627 50 5 EHBAHN Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN(C)[C@H](C)c1cccs1 ZINC000058140496 564157738 /nfs/dbraw/zinc/15/77/38/564157738.db2.gz ILKGJAXQFGKUMI-CYBMUJFWSA-N 0 3 347.440 3.986 50 5 EHBAHN C[C@H](CCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000023282867 563976490 /nfs/dbraw/zinc/97/64/90/563976490.db2.gz RMHHGPJNRRDBLT-QGZVFWFLSA-N 0 3 339.439 3.738 50 5 EHBAHN CC(C)N1CC[C@@H](NC(=O)c2cc3ccccc3c3cccnc23)C1 ZINC000070857109 564174474 /nfs/dbraw/zinc/17/44/74/564174474.db2.gz JHAUJNMELXEICN-MRXNPFEDSA-N 0 3 333.435 3.601 50 5 EHBAHN C[C@@H](N[C@@H](c1ccccc1)C1CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000012674513 564062538 /nfs/dbraw/zinc/06/25/38/564062538.db2.gz QIUDIZALHQKGFX-ACJLOTCBSA-N 0 3 339.395 3.663 50 5 EHBAHN C[C@@H](N[C@H](c1ccccc1)C1CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000012674532 564062551 /nfs/dbraw/zinc/06/25/51/564062551.db2.gz QIUDIZALHQKGFX-FZKQIMNGSA-N 0 3 339.395 3.663 50 5 EHBAHN