smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1ccnc(N2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3C2)c1[N+](=O)[O-] ZINC001164761919 721231448 /nfs/dbraw/zinc/23/14/48/721231448.db2.gz KIMIQATWXVMZNK-HOTGVXAUSA-N 0 1 414.466 1.858 20 5 HDBDMN COC(=O)c1ccc([N+](=O)[O-])c(N2C[C@H]3CCN(Cc4cnn(C)c4)C[C@H]3C2)n1 ZINC001164760519 721244439 /nfs/dbraw/zinc/24/44/39/721244439.db2.gz FMNQUCXHYKWFNQ-CABCVRRESA-N 0 1 400.439 1.468 20 5 HDBDMN CN(C)C(=O)CN1CCOCC2(CCN(c3nccc(Cl)c3[N+](=O)[O-])CC2)C1 ZINC001164875848 721262491 /nfs/dbraw/zinc/26/24/91/721262491.db2.gz MMMDUZPQNYKYJW-UHFFFAOYSA-N 0 1 411.890 1.650 20 5 HDBDMN COc1nc(N2CC[C@@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)ncc1[N+](=O)[O-] ZINC001164889354 721380010 /nfs/dbraw/zinc/38/00/10/721380010.db2.gz LTBSANMYHVYFKA-HNAYVOBHSA-N 0 1 406.487 1.159 20 5 HDBDMN COc1nc(N2CC[C@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)ncc1[N+](=O)[O-] ZINC001164889356 721380184 /nfs/dbraw/zinc/38/01/84/721380184.db2.gz LTBSANMYHVYFKA-KXBFYZLASA-N 0 1 406.487 1.159 20 5 HDBDMN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCc1ccnc(N2CCN(C)CC2)c1 ZINC000056070254 1073640285 /nfs/dbraw/zinc/64/02/85/1073640285.db2.gz PBZZAWSDBXWPTM-UHFFFAOYSA-N 0 1 405.480 1.529 20 5 HDBDMN CCc1cc(CNC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000732794678 1075859636 /nfs/dbraw/zinc/85/96/36/1075859636.db2.gz ZGOUUPZEVLACPX-KRWDZBQOSA-N 0 1 421.479 1.740 20 5 HDBDMN Cc1cc(C(=O)OCC(=O)NC[C@H]2CN(CC(C)C)CCO2)c(N)c([N+](=O)[O-])c1 ZINC000727899773 1076278514 /nfs/dbraw/zinc/27/85/14/1076278514.db2.gz MDYALQHKKHVXKS-AWEZNQCLSA-N 0 1 408.455 1.115 20 5 HDBDMN CSc1nc(Cl)nc(N2CCN3C[C@@H](Oc4cncnc4)C[C@H]3C2)c1[N+](=O)[O-] ZINC001164738406 720709892 /nfs/dbraw/zinc/70/98/92/720709892.db2.gz JIDLYCWEPUFSPG-QWRGUYRKSA-N 0 1 423.886 1.892 20 5 HDBDMN COC(=O)c1cnc(N2CCN3C[C@H](OCc4cccnc4)C[C@@H]3C2)c([N+](=O)[O-])c1 ZINC001164866050 721069632 /nfs/dbraw/zinc/06/96/32/721069632.db2.gz CCTMLKSTYFYTBV-IAGOWNOFSA-N 0 1 413.434 1.651 20 5 HDBDMN COC(=O)c1ccc([N+](=O)[O-])c(N2CCN3C[C@@H](OCc4cccnc4)C[C@@H]3C2)n1 ZINC001164866758 721191321 /nfs/dbraw/zinc/19/13/21/721191321.db2.gz CPNBVCPHJCVLPN-CVEARBPZSA-N 0 1 413.434 1.651 20 5 HDBDMN CCOC(=O)c1ccnc(N2C[C@H]3CN(Cc4cnn(C)c4)CC[C@@H]3C2)c1[N+](=O)[O-] ZINC001164761920 721230173 /nfs/dbraw/zinc/23/01/73/721230173.db2.gz KIMIQATWXVMZNK-HZPDHXFCSA-N 0 1 414.466 1.858 20 5 HDBDMN CN1CCN(C[C@H]2CCC[C@]3(CCN(c4ncc([N+](=O)[O-])cc4[N+](=O)[O-])C3)O2)CC1 ZINC001164886785 721397471 /nfs/dbraw/zinc/39/74/71/721397471.db2.gz GGUJVCQGTJIZCB-VQIMIIECSA-N 0 1 420.470 1.663 20 5 HDBDMN COc1cc(N2CC[C@@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)ncc1[N+](=O)[O-] ZINC001164884459 721404243 /nfs/dbraw/zinc/40/42/43/721404243.db2.gz DFBJQQIUZXSIRR-OXJNMPFZSA-N 0 1 405.499 1.764 20 5 HDBDMN COc1cnc(N2CC[C@]3(C2)CCC[C@H](CN2CCN(C)CC2)O3)c([N+](=O)[O-])c1 ZINC001164889483 721407181 /nfs/dbraw/zinc/40/71/81/721407181.db2.gz QZLCEUCHDFAPFP-UZLBHIALSA-N 0 1 405.499 1.764 20 5 HDBDMN COc1nc(C)c([N+](=O)[O-])c(N2CC[C@@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)n1 ZINC001164884570 721410983 /nfs/dbraw/zinc/41/09/83/721410983.db2.gz DXBAPJNFTKDJNH-OXJNMPFZSA-N 0 1 420.514 1.467 20 5 HDBDMN COc1cc(C)nc(N2CCn3cc(CN4CCN(C)CC4)nc3C2)c1[N+](=O)[O-] ZINC001164794306 721512345 /nfs/dbraw/zinc/51/23/45/721512345.db2.gz NKRRDVLTBRMTNE-UHFFFAOYSA-N 0 1 401.471 1.271 20 5 HDBDMN O=C(NCCCNc1ncnc2ccc([N+](=O)[O-])cc21)c1ccc(-c2nnc[nH]2)cc1 ZINC000567358906 1074728160 /nfs/dbraw/zinc/72/81/60/1074728160.db2.gz ZVGJWOODXIBEQZ-UHFFFAOYSA-N 0 1 418.417 2.555 20 5 HDBDMN O=C(NCCCNc1ncnc2ccc([N+](=O)[O-])cc21)c1cccc(-c2nnc[nH]2)c1 ZINC000569910324 1074728675 /nfs/dbraw/zinc/72/86/75/1074728675.db2.gz BQIKRRPUURFTNR-UHFFFAOYSA-N 0 1 418.417 2.555 20 5 HDBDMN COc1ccnc(N2CCN(C(=O)COc3ccc(C=O)cc3[N+](=O)[O-])CC2)c1 ZINC000731632412 1075422311 /nfs/dbraw/zinc/42/23/11/1075422311.db2.gz JKHQQWSFKWBRJX-UHFFFAOYSA-N 0 1 400.391 1.539 20 5 HDBDMN CC1CCN(c2ccc(C(=O)N3CCO[C@@H](c4nn[nH]n4)C3)cc2[N+](=O)[O-])CC1 ZINC000732090982 1075625640 /nfs/dbraw/zinc/62/56/40/1075625640.db2.gz WVJWNXZWIDYHML-MRXNPFEDSA-N 0 1 401.427 1.558 20 5 HDBDMN CC(C)c1[nH]nc(C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)c1[N+](=O)[O-] ZINC000433837477 1075671174 /nfs/dbraw/zinc/67/11/74/1075671174.db2.gz FGGMOGDEIDDNNX-UHFFFAOYSA-N 0 1 424.465 1.925 20 5 HDBDMN CC(C)[C@@H](CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(C)CC1 ZINC000733156782 1075989597 /nfs/dbraw/zinc/98/95/97/1075989597.db2.gz OWYIVOSMOBHSQQ-HXUWFJFHSA-N 0 1 419.526 1.433 20 5 HDBDMN CN(C)CCNS(=O)(=O)c1ccc(NCCOc2cccnc2)c([N+](=O)[O-])c1 ZINC000733993325 1076286190 /nfs/dbraw/zinc/28/61/90/1076286190.db2.gz LOIXMEJQIQGXNC-UHFFFAOYSA-N 0 1 409.468 1.321 20 5 HDBDMN COc1cc(N2CCC3(CC2)COCCN(CC(=O)N(C)C)C3)ncc1[N+](=O)[O-] ZINC001164868962 721269818 /nfs/dbraw/zinc/26/98/18/721269818.db2.gz HGYPSBXYKJPTES-UHFFFAOYSA-N 0 1 407.471 1.005 20 5 HDBDMN COc1cnc(N2CC[C@@]3(C2)CCC[C@H](CN2CCN(C)CC2)O3)c([N+](=O)[O-])c1 ZINC001164889482 721406750 /nfs/dbraw/zinc/40/67/50/721406750.db2.gz QZLCEUCHDFAPFP-OXQOHEQNSA-N 0 1 405.499 1.764 20 5 HDBDMN COc1cnc(N2CC[C@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)c([N+](=O)[O-])c1 ZINC001164889480 721406888 /nfs/dbraw/zinc/40/68/88/721406888.db2.gz QZLCEUCHDFAPFP-JXFKEZNVSA-N 0 1 405.499 1.764 20 5 HDBDMN O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccc2cncn2c1 ZINC001626097556 1074102223 /nfs/dbraw/zinc/10/22/23/1074102223.db2.gz QBJYPMUVBBQZCU-UHFFFAOYSA-N 0 1 403.420 1.227 20 5 HDBDMN Cc1cccc(N2CCN(CCCNC(=O)Cn3cc([N+](=O)[O-])ccc3=O)CC2)c1 ZINC000059407969 1074151348 /nfs/dbraw/zinc/15/13/48/1074151348.db2.gz RUTDIVDJYUZDNI-UHFFFAOYSA-N 0 1 413.478 1.393 20 5 HDBDMN CCN1CCN(C(=O)[C@H](CCSC)NC(=O)c2cccc([N+](=O)[O-])c2)C[C@@H]1C ZINC000611088094 1075832173 /nfs/dbraw/zinc/83/21/73/1075832173.db2.gz CJIBZRDTSVDCSE-YOEHRIQHSA-N 0 1 408.524 1.999 20 5 HDBDMN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C[C@H](C)CO)CC2)c([N+](=O)[O-])c1 ZINC000611235234 1075881186 /nfs/dbraw/zinc/88/11/86/1075881186.db2.gz UUWIAMMZXINHTA-HNNXBMFYSA-N 0 1 414.528 1.376 20 5 HDBDMN CO[C@@H](CNc1ccc(S(=O)(=O)NCCN(C)C)cc1[N+](=O)[O-])C(F)(F)F ZINC000733302974 1076033723 /nfs/dbraw/zinc/03/37/23/1076033723.db2.gz AGPZCINAQZFNAI-ZDUSSCGKSA-N 0 1 414.406 1.424 20 5 HDBDMN CN(C)CCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1 ZINC000733367531 1076055403 /nfs/dbraw/zinc/05/54/03/1076055403.db2.gz OIZZLXSXTCJIJW-CYBMUJFWSA-N 0 1 414.440 1.084 20 5 HDBDMN NC(=O)CC[C@@H]1CCCN(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000727158638 1076071532 /nfs/dbraw/zinc/07/15/32/1076071532.db2.gz WFXUTDWCAPTUDP-INIZCTEOSA-N 0 1 403.483 1.221 20 5 HDBDMN O=C(CCOc1cccc([N+](=O)[O-])c1)OCC1=Nc2ccccc2S(=O)(=O)N1 ZINC000727184043 1076075068 /nfs/dbraw/zinc/07/50/68/1076075068.db2.gz CLYNYZPANFQUFP-UHFFFAOYSA-N 0 1 405.388 1.929 20 5 HDBDMN Cc1cc([N+](=O)[O-])ccc1C(=O)[N-]S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000733858210 1076234604 /nfs/dbraw/zinc/23/46/04/1076234604.db2.gz UPWIKOMLNHMOMW-UHFFFAOYSA-N 0 1 418.475 1.696 20 5 HDBDMN CC(C)Oc1nc(N2CCN3C[C@@H](Oc4cncnc4)C[C@@H]3C2)ccc1[N+](=O)[O-] ZINC001164737178 720776629 /nfs/dbraw/zinc/77/66/29/720776629.db2.gz AKQDJUMPLHRAPX-CABCVRRESA-N 0 1 400.439 1.909 20 5 HDBDMN COc1nc(N2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3C2)nc(OC)c1[N+](=O)[O-] ZINC001164766356 721130777 /nfs/dbraw/zinc/13/07/77/721130777.db2.gz KRNJMJPASOULDV-KBPBESRZSA-N 0 1 403.443 1.094 20 5 HDBDMN Cc1nc(Cl)nc(N2CCn3cc(CN4CCN(C)CC4)nc3C2)c1[N+](=O)[O-] ZINC001164795233 721508852 /nfs/dbraw/zinc/50/88/52/721508852.db2.gz IAAQHUHWCAULCM-UHFFFAOYSA-N 0 1 406.878 1.311 20 5 HDBDMN C[C@H](CN1CCN(c2ccccc2)CC1)Nc1cccc(S(N)(=O)=O)c1[N+](=O)[O-] ZINC000302118593 1073584921 /nfs/dbraw/zinc/58/49/21/1073584921.db2.gz DXFRKKSRCZMAFC-OAHLLOKOSA-N 0 1 419.507 1.865 20 5 HDBDMN CC1=CCN(CCNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000302145020 1073586688 /nfs/dbraw/zinc/58/66/88/1073586688.db2.gz IZMIOKPZBCXWCV-UHFFFAOYSA-N 0 1 423.539 1.595 20 5 HDBDMN Cc1nc([N+](=O)[O-])cn1CCC(=O)NCCN1CCN(Cc2ccccc2)CC1 ZINC000302942790 1073643456 /nfs/dbraw/zinc/64/34/56/1073643456.db2.gz BMQBCYFQWUHYKB-UHFFFAOYSA-N 0 1 400.483 1.424 20 5 HDBDMN COC(=O)c1cc(C)nc(NCC2CCN(CC(=O)NC(C)(C)C)CC2)c1[N+](=O)[O-] ZINC000553427069 1074801081 /nfs/dbraw/zinc/80/10/81/1074801081.db2.gz QNLZXGJVPWUDAO-UHFFFAOYSA-N 0 1 421.498 2.123 20 5 HDBDMN Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)Nc2ccc(N3CCNC(=O)C3)nc2)c1 ZINC000543643708 1075267706 /nfs/dbraw/zinc/26/77/06/1075267706.db2.gz OWIWNFMCQFBGOJ-UHFFFAOYSA-N 0 1 405.436 1.344 20 5 HDBDMN CCOC(=O)c1cc(NC(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)n[nH]1 ZINC000539783041 1075299305 /nfs/dbraw/zinc/29/93/05/1075299305.db2.gz ADUXKYUMGFUZBN-UHFFFAOYSA-N 0 1 412.362 1.601 20 5 HDBDMN CCc1[nH]nc(C(=O)N(C)CCN2CCN(C(=O)OC(C)(C)C)CC2)c1[N+](=O)[O-] ZINC000731810826 1075528760 /nfs/dbraw/zinc/52/87/60/1075528760.db2.gz SMDXFPGEIAFHTL-UHFFFAOYSA-N 0 1 410.475 1.505 20 5 HDBDMN O=C(NCc1n[nH]c(-c2ccccc2)n1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000732066870 1075600691 /nfs/dbraw/zinc/60/06/91/1075600691.db2.gz JJYMZHYBSBREPG-ZDUSSCGKSA-N 0 1 410.390 1.894 20 5 HDBDMN O=C(NCc1nc(-c2ccccc2)n[nH]1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000732066870 1075600696 /nfs/dbraw/zinc/60/06/96/1075600696.db2.gz JJYMZHYBSBREPG-ZDUSSCGKSA-N 0 1 410.390 1.894 20 5 HDBDMN O=C(c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-])N1CCO[C@@H](c2nn[nH]n2)C1 ZINC000732089349 1075623496 /nfs/dbraw/zinc/62/34/96/1075623496.db2.gz IDKWPRHGTZGRGG-LLVKDONJSA-N 0 1 402.289 1.263 20 5 HDBDMN CCN1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C ZINC000611088296 1075827941 /nfs/dbraw/zinc/82/79/41/1075827941.db2.gz OJFTVXCMFVRSBN-CRAIPNDOSA-N 0 1 424.523 1.691 20 5 HDBDMN CCc1cc(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])n[nH]1 ZINC000732804496 1075862385 /nfs/dbraw/zinc/86/23/85/1075862385.db2.gz MCNOEHHZCUGCDW-UHFFFAOYSA-N 0 1 408.484 1.429 20 5 HDBDMN CCc1cc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)n[nH]1 ZINC000732960166 1075932441 /nfs/dbraw/zinc/93/24/41/1075932441.db2.gz AERQWKCMABWYDA-MRXNPFEDSA-N 0 1 407.452 1.350 20 5 HDBDMN O=C(CCOc1ccccc1[N+](=O)[O-])OCC1=Nc2ccccc2S(=O)(=O)N1 ZINC000727187130 1076077095 /nfs/dbraw/zinc/07/70/95/1076077095.db2.gz OUBAHNNLAABYMO-UHFFFAOYSA-N 0 1 405.388 1.929 20 5 HDBDMN O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NCC[C@@H](O)C(F)(F)F ZINC000751408576 1076095747 /nfs/dbraw/zinc/09/57/47/1076095747.db2.gz XQSDJWICEZOYBM-SECBINFHSA-N 0 1 407.164 1.949 20 5 HDBDMN COC(=O)c1ccc([N+](=O)[O-])c(N2CCN3C[C@H](OCc4cccnc4)C[C@@H]3C2)n1 ZINC001164866760 721191436 /nfs/dbraw/zinc/19/14/36/721191436.db2.gz CPNBVCPHJCVLPN-HZPDHXFCSA-N 0 1 413.434 1.651 20 5 HDBDMN COc1nc(N2CC[C@@]3(C2)CCC[C@H](CN2CCN(C)CC2)O3)ccc1[N+](=O)[O-] ZINC001164891554 721393461 /nfs/dbraw/zinc/39/34/61/721393461.db2.gz QKBTWOWWYGBHSC-OXQOHEQNSA-N 0 1 405.499 1.764 20 5 HDBDMN CN1CCN(Cc2cn3c(n2)CN(c2cnc4ccc([N+](=O)[O-])cc4n2)CC3)CC1 ZINC001164794079 721509966 /nfs/dbraw/zinc/50/99/66/721509966.db2.gz DWYRYLYKOYEUTE-UHFFFAOYSA-N 0 1 408.466 1.502 20 5 HDBDMN CN1CCN(CC2CCN(c3sc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)CC1 ZINC000302173643 1073588368 /nfs/dbraw/zinc/58/83/68/1073588368.db2.gz MMILIUMSIRAEHN-UHFFFAOYSA-N 0 1 402.542 1.524 20 5 HDBDMN CC(C)[C@H](CNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(C)CC1 ZINC000303603222 1073758992 /nfs/dbraw/zinc/75/89/92/1073758992.db2.gz QHFWKWUEILEVOL-SFHVURJKSA-N 0 1 401.471 1.177 20 5 HDBDMN COC(=O)c1cc(C)nc(NC[C@@H]2C[C@@H](O)CN2Cc2ccccc2)c1[N+](=O)[O-] ZINC000561257508 1074805766 /nfs/dbraw/zinc/80/57/66/1074805766.db2.gz DNTVTTZIKNZJOF-JKSUJKDBSA-N 0 1 400.435 2.132 20 5 HDBDMN COC(=O)c1cc(C)nc(NC[C@H]2C[C@@H](O)CN2Cc2ccccc2)c1[N+](=O)[O-] ZINC000561257507 1074806248 /nfs/dbraw/zinc/80/62/48/1074806248.db2.gz DNTVTTZIKNZJOF-HZPDHXFCSA-N 0 1 400.435 2.132 20 5 HDBDMN CCc1[nH]nc(C(=O)N(C)CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1[N+](=O)[O-] ZINC000731808093 1075527389 /nfs/dbraw/zinc/52/73/89/1075527389.db2.gz FFXZTWJLYUZPOS-UHFFFAOYSA-N 0 1 424.458 1.032 20 5 HDBDMN O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCO[C@H](c2nn[nH]n2)C1 ZINC000731855341 1075537088 /nfs/dbraw/zinc/53/70/88/1075537088.db2.gz ZKEXTVGVSHOYRO-LBPRGKRZSA-N 0 1 415.332 1.529 20 5 HDBDMN Cc1nn(Cc2ccc(C(=O)N3CCO[C@H](c4nn[nH]n4)C3)cc2)c(C)c1[N+](=O)[O-] ZINC000732089790 1075622494 /nfs/dbraw/zinc/62/24/94/1075622494.db2.gz MVKMVBYXECCXCO-HNNXBMFYSA-N 0 1 412.410 1.183 20 5 HDBDMN CCN1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)C[C@@H]1C ZINC000611087674 1075827176 /nfs/dbraw/zinc/82/71/76/1075827176.db2.gz CARVFQKCIVSRDY-WMLDXEAASA-N 0 1 410.496 1.301 20 5 HDBDMN CCN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)C[C@H]1C ZINC000611088229 1075827584 /nfs/dbraw/zinc/82/75/84/1075827584.db2.gz KHTDAVYFXPUCGX-HZPDHXFCSA-N 0 1 424.523 1.548 20 5 HDBDMN 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CCOC(=O)C(C(=O)OCC)c1nc(N2C[C@H](C)N(C)C[C@H]2C)ccc1[N+](=O)[O-] ZINC001164637940 719258220 /nfs/dbraw/zinc/25/82/20/719258220.db2.gz XGQGFBHBPXXOCJ-QWHCGFSZSA-N 0 1 408.455 1.728 20 5 HDBDMN CSc1nc(Cl)nc(N2CCN3C[C@@H](Oc4cncnc4)C[C@@H]3C2)c1[N+](=O)[O-] ZINC001164738403 720710451 /nfs/dbraw/zinc/71/04/51/720710451.db2.gz JIDLYCWEPUFSPG-MNOVXSKESA-N 0 1 423.886 1.892 20 5 HDBDMN CCOC(=O)c1cc([N+](=O)[O-])cnc1N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1 ZINC001164746835 720729467 /nfs/dbraw/zinc/72/94/67/720729467.db2.gz YSJLZTDEZONOBJ-LSDHHAIUSA-N 0 1 414.422 1.298 20 5 HDBDMN COC(=O)c1cnc(N2CCN3C[C@H](OCc4cccnc4)C[C@H]3C2)c([N+](=O)[O-])c1 ZINC001164866049 721069789 /nfs/dbraw/zinc/06/97/89/721069789.db2.gz CCTMLKSTYFYTBV-DLBZAZTESA-N 0 1 413.434 1.651 20 5 HDBDMN CC(=O)Nc1nc(C)c([N+](=O)[O-])c(N2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@@H]3C2)n1 ZINC001164764782 721240208 /nfs/dbraw/zinc/24/02/08/721240208.db2.gz QBBLNGDYFSWKLO-JKSUJKDBSA-N 0 1 414.470 1.343 20 5 HDBDMN COc1nc(N2CC[C@]3(C2)CCC[C@H](CN2CCN(C)CC2)O3)ccc1[N+](=O)[O-] ZINC001164891556 721393708 /nfs/dbraw/zinc/39/37/08/721393708.db2.gz QKBTWOWWYGBHSC-UZLBHIALSA-N 0 1 405.499 1.764 20 5 HDBDMN COC(=O)c1cc([N+](=O)[O-])cnc1N1CCCC12CCN(CC(=O)N(C)C)CC2 ZINC001165007383 721730977 /nfs/dbraw/zinc/73/09/77/721730977.db2.gz CCJCSIBPDYOLGB-UHFFFAOYSA-N 0 1 405.455 1.299 20 5 HDBDMN CC(=O)Nc1nc(C)c([N+](=O)[O-])c(N2CCCC23CCN(CC(=O)N(C)C)CC3)n1 ZINC001165013307 721749988 /nfs/dbraw/zinc/74/99/88/721749988.db2.gz XQQDMMUMEAXALG-UHFFFAOYSA-N 0 1 419.486 1.175 20 5 HDBDMN Cc1ccccc1[C@H](O)CNc1ccc(S(=O)(=O)NCCN(C)C)cc1[N+](=O)[O-] ZINC000732805086 1075862322 /nfs/dbraw/zinc/86/23/22/1075862322.db2.gz CFHXYFGJHULJJD-LJQANCHMSA-N 0 1 422.507 1.889 20 5 HDBDMN NC(=O)CC[C@H]1CCCN(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000727158640 1076071232 /nfs/dbraw/zinc/07/12/32/1076071232.db2.gz WFXUTDWCAPTUDP-MRXNPFEDSA-N 0 1 403.483 1.221 20 5 HDBDMN CN(C)CCNS(=O)(=O)c1ccc(NC[C@@](C)(O)c2ccccc2)c([N+](=O)[O-])c1 ZINC000733993842 1076285871 /nfs/dbraw/zinc/28/58/71/1076285871.db2.gz AVTJNEKTSNKPBS-LJQANCHMSA-N 0 1 422.507 1.754 20 5 HDBDMN O=[N+]([O-])c1c(Cl)nc(Cl)nc1N1CCN2C[C@@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164738309 720660144 /nfs/dbraw/zinc/66/01/44/720660144.db2.gz IUTPAJBEFBDSCZ-ZJUUUORDSA-N 0 1 412.237 1.824 20 5 HDBDMN COc1nc(N2CCN3C[C@@H](OCc4cccnc4)C[C@@H]3C2)nc(OC)c1[N+](=O)[O-] ZINC001164863560 721086250 /nfs/dbraw/zinc/08/62/50/721086250.db2.gz CWSPKQJNFJUESA-CABCVRRESA-N 0 1 416.438 1.277 20 5 HDBDMN COC(=O)c1ccnc(N2C[C@H]3CCN(Cc4cnn(C)c4)C[C@H]3C2)c1[N+](=O)[O-] ZINC001164764339 721148732 /nfs/dbraw/zinc/14/87/32/721148732.db2.gz HSXULZYDVDBKLE-CABCVRRESA-N 0 1 400.439 1.468 20 5 HDBDMN CN1CCN(C[C@@H]2CCC[C@]3(CCN(c4ncc([N+](=O)[O-])cc4[N+](=O)[O-])C3)O2)CC1 ZINC001164886783 721397812 /nfs/dbraw/zinc/39/78/12/721397812.db2.gz GGUJVCQGTJIZCB-QFBILLFUSA-N 0 1 420.470 1.663 20 5 HDBDMN COc1nc(N2CC[C@@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)ncc1[N+](=O)[O-] ZINC001164984287 722099304 /nfs/dbraw/zinc/09/93/04/722099304.db2.gz SBWATHOUESSCDS-NVXWUHKLSA-N 0 1 400.439 1.516 20 5 HDBDMN O=C1CN(c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CCN1 ZINC000731782631 1075523033 /nfs/dbraw/zinc/52/30/33/1075523033.db2.gz JDBYXBHRFPSVDO-UHFFFAOYSA-N 0 1 410.839 1.985 20 5 HDBDMN CCCc1[nH]nc(C(=O)N(C)CCN2CCN(C(=O)OC(C)(C)C)CC2)c1[N+](=O)[O-] ZINC000731810851 1075528776 /nfs/dbraw/zinc/52/87/76/1075528776.db2.gz VAGRRLQBCGOFBP-UHFFFAOYSA-N 0 1 424.502 1.895 20 5 HDBDMN CC(C)(C)OC(=O)NCCOCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1 ZINC000732578496 1075794185 /nfs/dbraw/zinc/79/41/85/1075794185.db2.gz PUHTVHDHMOTZDY-UHFFFAOYSA-N 0 1 406.399 1.860 20 5 HDBDMN O=[N+]([O-])c1cccc(CS(=O)(=O)N[C@@H](CO)c2nc(-c3ccccc3)no2)c1 ZINC000611033213 1075816958 /nfs/dbraw/zinc/81/69/58/1075816958.db2.gz QLQGRAIXDPXVBU-HNNXBMFYSA-N 0 1 404.404 1.798 20 5 HDBDMN O=C(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)N[C@@H]1CCN(CCN2CCOCC2)C1 ZINC000611151262 1075862902 /nfs/dbraw/zinc/86/29/02/1075862902.db2.gz USBHHXABMCTBFR-MRXNPFEDSA-N 0 1 401.467 1.141 20 5 HDBDMN C[NH+](C)CCNC(=O)c1cccc(C[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])c1 ZINC000727460472 1076134849 /nfs/dbraw/zinc/13/48/49/1076134849.db2.gz NMLXBLHLRDDYEK-UHFFFAOYSA-N 0 1 424.454 1.504 20 5 HDBDMN Cc1ccc(C(=O)[N-]S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000733858419 1076234260 /nfs/dbraw/zinc/23/42/60/1076234260.db2.gz YCTAGECAHOJGGX-UHFFFAOYSA-N 0 1 418.475 1.696 20 5 HDBDMN C[C@@H](CN1CCN(C)CC1)NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC000730268975 1076509127 /nfs/dbraw/zinc/50/91/27/1076509127.db2.gz KLRFKGYYNSNLJT-NSHDSACASA-N 0 1 421.317 1.272 20 5 HDBDMN