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)c1cc([N+](=O)[O-])cnc1N1CCC2(CCCN2CC(=O)NC)CC1 ZINC001164683715 719727905 /nfs/dbraw/zinc/72/79/05/719727905.db2.gz CYNXZCDJBANWNZ-UHFFFAOYSA-N 0 3 405.455 1.347 20 5 HDBDHN CN(CCCN1CCN(C)CC1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000731885791 1075555224 /nfs/dbraw/zinc/55/52/24/1075555224.db2.gz VVZXXKKSMWPHJL-UHFFFAOYSA-N 0 3 405.499 1.141 20 5 HDBDHN Nc1nccc(C(=O)NCCCCN2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000548059870 1075708331 /nfs/dbraw/zinc/70/83/31/1075708331.db2.gz MZLTUUPTZLXYHV-UHFFFAOYSA-N 0 3 412.494 1.900 20 5 HDBDHN COC(=O)[C@H](C)NC(=O)c1ccc(NC2CCN([C@@H]3CCOC3)CC2)c([N+](=O)[O-])c1 ZINC000611165790 1075865681 /nfs/dbraw/zinc/86/56/81/1075865681.db2.gz OKOSLDLLHQBEKW-XJKSGUPXSA-N 0 3 420.466 1.551 20 5 HDBDHN CCOC(=O)C1CCN(C2CCN(c3nc(OC)nc(C)c3[N+](=O)[O-])CC2)CC1 ZINC001164617004 719026724 /nfs/dbraw/zinc/02/67/24/719026724.db2.gz ICGQSFUECMLUMO-UHFFFAOYSA-N 0 3 407.471 1.946 20 5 HDBDHN COc1cc2ncnc(N3CCN4C[C@@H](Oc5cncnc5)C[C@H]4C3)c2cc1[N+](=O)[O-] ZINC001164736888 720701372 /nfs/dbraw/zinc/70/13/72/720701372.db2.gz CCANXTIHMBLNFA-KBPBESRZSA-N 0 3 423.433 1.679 20 5 HDBDHN COc1cc2ncnc(N3CCN4C[C@@H](Oc5cncnc5)C[C@@H]4C3)c2cc1[N+](=O)[O-] ZINC001164736890 720702148 /nfs/dbraw/zinc/70/21/48/720702148.db2.gz CCANXTIHMBLNFA-KGLIPLIRSA-N 0 3 423.433 1.679 20 5 HDBDHN CC(C)N1CCN(C2CCN(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000611167761 1075866356 /nfs/dbraw/zinc/86/63/56/1075866356.db2.gz SNOJMDPGGKNPDN-UHFFFAOYSA-N 0 3 410.540 1.915 20 5 HDBDHN C[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)N[C@H]1C[C@H](C)N(c2cnn(C)c2)C1=O ZINC000611475224 1075943323 /nfs/dbraw/zinc/94/33/23/1075943323.db2.gz DZRRZBFIVBFITQ-IGCXYCKISA-N 0 3 400.439 1.829 20 5 HDBDHN NC(=O)[C@H]1CCCN1C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OC(F)F)CC1 ZINC000611513406 1075952557 /nfs/dbraw/zinc/95/25/57/1075952557.db2.gz YCXQRCXWONOSGU-CQSZACIVSA-N 0 3 412.393 1.751 20 5 HDBDHN CS(=O)(=O)N1CCN(CCN[C@H](c2ccccc2)c2cccc([N+](=O)[O-])c2)CC1 ZINC000611519538 1075953563 /nfs/dbraw/zinc/95/35/63/1075953563.db2.gz XDTUXJGCTOYHCW-HXUWFJFHSA-N 0 3 418.519 1.851 20 5 HDBDHN C[C@@H](CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)CN1CCN(C)CC1 ZINC000733882518 1076237986 /nfs/dbraw/zinc/23/79/86/1076237986.db2.gz QPRFBWSFUJGAOF-INIZCTEOSA-N 0 3 405.499 1.045 20 5 HDBDHN CCOC(=O)c1ccnc(N2CCC3(CCCN3CC(=O)NC)CC2)c1[N+](=O)[O-] ZINC001164689884 719750759 /nfs/dbraw/zinc/75/07/59/719750759.db2.gz NQGHLKDDFJHECU-UHFFFAOYSA-N 0 3 405.455 1.347 20 5 HDBDHN C[C@H](CNC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)CN1CCN(C)CC1 ZINC000303501529 1073744135 /nfs/dbraw/zinc/74/41/35/1073744135.db2.gz APNWRIVCBMDQIN-QGZVFWFLSA-N 0 3 403.527 1.811 20 5 HDBDHN COc1cc(CONC(N)=C2C(=N)C3(CCCC3)N(C)C2=O)c([N+](=O)[O-])cc1F ZINC000766068202 1074564400 /nfs/dbraw/zinc/56/44/00/1074564400.db2.gz ALWYYLOKOZBISK-UHFFFAOYSA-N 0 3 407.402 1.739 20 5 HDBDHN O=C(c1ccoc1)N1CCC(NCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000543620631 1075096711 /nfs/dbraw/zinc/09/67/11/1075096711.db2.gz GCAKFDBNPBDWCA-UHFFFAOYSA-N 0 3 407.448 1.856 20 5 HDBDHN O=C(CN1CCC2(CC2)CC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000611177409 1075870200 /nfs/dbraw/zinc/87/02/00/1075870200.db2.gz JBDONIJXOHEBHG-UHFFFAOYSA-N 0 3 422.507 1.304 20 5 HDBDHN NC(=O)[C@@H]1CCCN1C1CCN([C@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)CC1 ZINC000611244217 1075885451 /nfs/dbraw/zinc/88/54/51/1075885451.db2.gz JUJQOHHGAFNKJL-ROUUACIJSA-N 0 3 401.467 1.114 20 5 HDBDHN CN(C)/C=C\c1cc(N2CCN3C[C@H](Oc4cncnc4)C[C@@H]3C2)ncc1[N+](=O)[O-] ZINC001164738565 720755434 /nfs/dbraw/zinc/75/54/34/720755434.db2.gz GBFBKBIGVPDGSK-NMBNSIPYSA-N 0 3 411.466 1.654 20 5 HDBDHN CN1CCN(CCCNC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC1 ZINC000302718195 1073619485 /nfs/dbraw/zinc/61/94/85/1073619485.db2.gz HJIOSWXMQZIOFD-UHFFFAOYSA-N 0 3 405.455 1.037 20 5 HDBDHN Cc1cc(NC(=O)C2CCN(C[C@H](O)COc3ccccc3[N+](=O)[O-])CC2)no1 ZINC000543141043 1074819613 /nfs/dbraw/zinc/81/96/13/1074819613.db2.gz FCSBWBNASOAYEN-HNNXBMFYSA-N 0 3 404.423 1.982 20 5 HDBDHN Cc1c([N+](=O)[O-])cc(C(=O)NCCCN2CCC[C@H]2C(=O)N(C)C)cc1[N+](=O)[O-] ZINC000728072913 1076332625 /nfs/dbraw/zinc/33/26/25/1076332625.db2.gz MJEAVADVOAYLGC-AWEZNQCLSA-N 0 3 407.427 1.484 20 5 HDBDHN CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)Cn1ncc2ccc([N+](=O)[O-])cc21 ZINC000728072942 1076333065 /nfs/dbraw/zinc/33/30/65/1076333065.db2.gz NHAMQBHDFJJQSC-MRXNPFEDSA-N 0 3 402.455 1.003 20 5 HDBDHN C[C@@H]1CC[C@@H](C)N1CCN1CCN(c2ccc([N+](=O)[O-])cc2S(C)(=O)=O)CC1 ZINC000302685147 1073618115 /nfs/dbraw/zinc/61/81/15/1073618115.db2.gz YBJSKYYQDXLXRE-HZPDHXFCSA-N 0 3 410.540 1.993 20 5 HDBDHN CCN1CCN(C[C@@H](C)CNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)CC1 ZINC000303580184 1073754746 /nfs/dbraw/zinc/75/47/46/1073754746.db2.gz MKOVURQOQDLFRY-HNNXBMFYSA-N 0 3 401.471 1.179 20 5 HDBDHN COC(=O)[C@H](C)NC(=O)c1ccc(NC2CCN([C@H]3CCOC3)CC2)c([N+](=O)[O-])c1 ZINC000611165782 1075865615 /nfs/dbraw/zinc/86/56/15/1075865615.db2.gz OKOSLDLLHQBEKW-BBRMVZONSA-N 0 3 420.466 1.551 20 5 HDBDHN Cc1c(NC(=O)[C@H](C)N2CCC(N3CCC[C@H]3C(N)=O)CC2)cccc1[N+](=O)[O-] ZINC000611244211 1075885719 /nfs/dbraw/zinc/88/57/19/1075885719.db2.gz JLSUPJCQBODOEY-KSSFIOAISA-N 0 3 403.483 1.644 20 5 HDBDHN CNC(=O)CN1CCCC12CCN(c1nc(Cl)nc(Cl)c1[N+](=O)[O-])CC2 ZINC001164682555 719707259 /nfs/dbraw/zinc/70/72/59/719707259.db2.gz FTTOVAPLDLKDPM-UHFFFAOYSA-N 0 3 403.270 1.872 20 5 HDBDHN COc1cc2ncnc(N3CCN4C[C@H](Oc5cncnc5)C[C@H]4C3)c2cc1[N+](=O)[O-] ZINC001164736891 720701243 /nfs/dbraw/zinc/70/12/43/720701243.db2.gz CCANXTIHMBLNFA-UONOGXRCSA-N 0 3 423.433 1.679 20 5 HDBDHN CC(C)N1CCN(C2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)CC1 ZINC000611166106 1075865252 /nfs/dbraw/zinc/86/52/52/1075865252.db2.gz FTQQHXJYLHDWLI-UHFFFAOYSA-N 0 3 410.540 1.993 20 5 HDBDHN COC(=O)[C@@H](C)NC(=O)c1ccc(NC2CCN([C@H]3CCOC3)CC2)c([N+](=O)[O-])c1 ZINC000611165787 1075865671 /nfs/dbraw/zinc/86/56/71/1075865671.db2.gz OKOSLDLLHQBEKW-CJNGLKHVSA-N 0 3 420.466 1.551 20 5 HDBDHN NC(=O)[C@@H]1CCCN1C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OC(F)F)CC1 ZINC000611513405 1075952522 /nfs/dbraw/zinc/95/25/22/1075952522.db2.gz YCXQRCXWONOSGU-AWEZNQCLSA-N 0 3 412.393 1.751 20 5 HDBDHN CN1CC[C@@H]2CN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H]21 ZINC001129186478 1075399498 /nfs/dbraw/zinc/39/94/98/1075399498.db2.gz ZYVGIEXMRJRNMA-OLMNPRSZSA-N 0 3 422.507 1.301 20 5 HDBDHN O=C(NC[C@@H]1CN2CCC[C@@H]2CO1)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1 ZINC000732065276 1075600290 /nfs/dbraw/zinc/60/02/90/1075600290.db2.gz YIODGECCTPVEIH-MGPQQGTHSA-N 0 3 408.480 1.240 20 5 HDBDHN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(C)(CN2CCN(C)CC2)CC1 ZINC000543686902 1075733464 /nfs/dbraw/zinc/73/34/64/1075733464.db2.gz CPBYGJDJYUHPSY-UHFFFAOYSA-N 0 3 410.540 1.941 20 5 HDBDHN C[C@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)N[C@H]1C[C@H](C)N(c2cnn(C)c2)C1=O ZINC000611475376 1075943367 /nfs/dbraw/zinc/94/33/67/1075943367.db2.gz XUBIBVCFZLUVIT-IGCXYCKISA-N 0 3 400.439 1.829 20 5 HDBDHN CC(C)[C@@H](CNC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCN(C)CC1 ZINC000303523197 1073747656 /nfs/dbraw/zinc/74/76/56/1073747656.db2.gz FJJDUXYGFXSVIE-LJQANCHMSA-N 0 3 400.483 1.782 20 5 HDBDHN CC(C)[C@H](CNC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCN(C)CC1 ZINC000303523194 1073747714 /nfs/dbraw/zinc/74/77/14/1073747714.db2.gz FJJDUXYGFXSVIE-IBGZPJMESA-N 0 3 400.483 1.782 20 5 HDBDHN O=C(Cn1cc([N+](=O)[O-])cn1)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 ZINC000216271974 1073779631 /nfs/dbraw/zinc/77/96/31/1073779631.db2.gz PSOSQYOBCQGNFP-KRWDZBQOSA-N 0 3 413.482 1.247 20 5 HDBDHN O=C(c1ccc(NC2CCN([C@@H]3CCOC3)CC2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000611165701 1075865552 /nfs/dbraw/zinc/86/55/52/1075865552.db2.gz AWHUFTFQVPFNCT-QGZVFWFLSA-N 0 3 404.467 1.732 20 5 HDBDHN C[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)N[C@@H]1C[C@H](C)N(c2cnn(C)c2)C1=O ZINC000611475225 1075943378 /nfs/dbraw/zinc/94/33/78/1075943378.db2.gz DZRRZBFIVBFITQ-IIYDPXPESA-N 0 3 400.439 1.829 20 5 HDBDHN CCN1CCN(C[C@H](C)CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 ZINC000733170713 1076001112 /nfs/dbraw/zinc/00/11/12/1076001112.db2.gz QMXCTRDJLGGWEP-QGZVFWFLSA-N 0 3 419.526 1.435 20 5 HDBDHN CCOC(=O)C(C(=O)OCC)c1nc(N2CCN(CC(C)C)CC2)ccc1[N+](=O)[O-] ZINC001164662575 719340870 /nfs/dbraw/zinc/34/08/70/719340870.db2.gz PQVKWQQJEPGARS-UHFFFAOYSA-N 0 3 422.482 1.978 20 5 HDBDHN CCN1CCN(C[C@H](C)CNC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)CC1 ZINC000303532327 1073748483 /nfs/dbraw/zinc/74/84/83/1073748483.db2.gz GQCWUHPDXKSGMJ-MRXNPFEDSA-N 0 3 400.483 1.784 20 5 HDBDHN CCN1CCN([C@@H](C)CNC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC1 ZINC000303589251 1073756377 /nfs/dbraw/zinc/75/63/77/1073756377.db2.gz OKVPLVJHRFBIRC-HNNXBMFYSA-N 0 3 419.482 1.425 20 5 HDBDHN C[C@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)N[C@H]1C[C@@H](C)N(c2cnn(C)c2)C1=O ZINC000611475379 1075943388 /nfs/dbraw/zinc/94/33/88/1075943388.db2.gz XUBIBVCFZLUVIT-XNJGSVPQSA-N 0 3 400.439 1.829 20 5 HDBDHN CCN1CCN([C@@H](C)CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 ZINC000733159830 1075992600 /nfs/dbraw/zinc/99/26/00/1075992600.db2.gz XVEFFOFXTFBGDI-INIZCTEOSA-N 0 3 405.499 1.187 20 5 HDBDHN O=[N+]([O-])c1ccc(N2CC[C@H](N3CCCCC3)C2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000730807391 1076665184 /nfs/dbraw/zinc/66/51/84/1076665184.db2.gz WBVFRZYRDHIONT-KRWDZBQOSA-N 0 3 424.523 1.680 20 5 HDBDHN O=C1NCCN(C(F)(F)c2cc(-c3cccc([N+](=O)[O-])c3)nnc2Cl)C12CNC2 ZINC001164414747 718879302 /nfs/dbraw/zinc/87/93/02/718879302.db2.gz WSGTVGDJRIQAFP-UHFFFAOYSA-N 0 3 424.795 1.528 20 5 HDBDHN CCOC(=O)C1CCN(C2CCN(c3nc(OC)c([N+](=O)[O-])c(OC)n3)CC2)CC1 ZINC001164618388 719026868 /nfs/dbraw/zinc/02/68/68/719026868.db2.gz VQDLISCQFYXUBZ-UHFFFAOYSA-N 0 3 423.470 1.646 20 5 HDBDHN CN(C)[C@@H]1Cc2ccccc2N(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)C1 ZINC000731467318 1075357707 /nfs/dbraw/zinc/35/77/07/1075357707.db2.gz YYRNJXJKJPWPBI-MRXNPFEDSA-N 0 3 410.430 1.840 20 5 HDBDHN CNc1nccc(C(=O)N2CCC(CCN3C[C@@H](C)O[C@@H](C)C3)CC2)c1[N+](=O)[O-] ZINC000553163240 1075850702 /nfs/dbraw/zinc/85/07/02/1075850702.db2.gz KVVNSXFOSHLANQ-GASCZTMLSA-N 0 3 405.499 2.383 20 5 HDBDHN CC(C)N1CCN(C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])s3)CC2)CC1 ZINC000611167738 1075866336 /nfs/dbraw/zinc/86/63/36/1075866336.db2.gz NKFZQNYNANFYST-UHFFFAOYSA-N 0 3 402.542 1.835 20 5 HDBDHN CC(C)N1CCN(C2CCN(S(=O)(=O)c3c(F)cccc3[N+](=O)[O-])CC2)CC1 ZINC000611167701 1075866380 /nfs/dbraw/zinc/86/63/80/1075866380.db2.gz BIRIBGYSKNSDLY-UHFFFAOYSA-N 0 3 414.503 1.913 20 5 HDBDHN COc1ccc(NC(=O)[C@H](C)N2CCC(N3CCC[C@H]3C(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000611244241 1075885812 /nfs/dbraw/zinc/88/58/12/1075885812.db2.gz MOCPVLOMGJHDNU-GUYCJALGSA-N 0 3 419.482 1.345 20 5 HDBDHN O=[N+]([O-])c1cc2c(cc1CNCC1CCN(S(=O)(=O)C(F)F)CC1)OCCO2 ZINC000732986768 1075939094 /nfs/dbraw/zinc/93/90/94/1075939094.db2.gz KMYRSQKZIWKXNG-UHFFFAOYSA-N 0 3 421.422 1.720 20 5 HDBDHN O=[N+]([O-])c1ccc(N2CC[C@@H](N3CCCC3)C2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000727114031 1076047822 /nfs/dbraw/zinc/04/78/22/1076047822.db2.gz NVNPARYOJMXOHU-MRXNPFEDSA-N 0 3 410.496 1.290 20 5 HDBDHN C[C@H](CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)CN1CCN(C)CC1 ZINC000733882520 1076238019 /nfs/dbraw/zinc/23/80/19/1076238019.db2.gz QPRFBWSFUJGAOF-MRXNPFEDSA-N 0 3 405.499 1.045 20 5 HDBDHN CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)Cn1ncc2ccc([N+](=O)[O-])cc21 ZINC000728072941 1076332992 /nfs/dbraw/zinc/33/29/92/1076332992.db2.gz NHAMQBHDFJJQSC-INIZCTEOSA-N 0 3 402.455 1.003 20 5 HDBDHN COc1cc2ncnc(N3CCN4C[C@H](Oc5cncnc5)C[C@@H]4C3)c2cc1[N+](=O)[O-] ZINC001164736894 720701956 /nfs/dbraw/zinc/70/19/56/720701956.db2.gz CCANXTIHMBLNFA-ZIAGYGMSSA-N 0 3 423.433 1.679 20 5 HDBDHN COC(=O)c1cn(C2CCN(C[C@H](O)COc3ccccc3[N+](=O)[O-])CC2)nn1 ZINC000546811063 1075350329 /nfs/dbraw/zinc/35/03/29/1075350329.db2.gz TVCWCKGIXMNUCR-AWEZNQCLSA-N 0 3 405.411 1.050 20 5 HDBDHN COC(=O)CNC(=O)c1ccc(NC2CCN([C@H]3CCOC3)CC2)c([N+](=O)[O-])c1 ZINC000611166299 1075865626 /nfs/dbraw/zinc/86/56/26/1075865626.db2.gz JRPJGSSALNDABJ-HNNXBMFYSA-N 0 3 406.439 1.163 20 5 HDBDHN C[C@@H](NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc(-n2cnnn2)c1 ZINC000611336000 1075910888 /nfs/dbraw/zinc/91/08/88/1075910888.db2.gz IMQDIXIDEZBQCX-CYBMUJFWSA-N 0 3 417.451 1.200 20 5 HDBDHN O=C(CNC1(CO)Cc2ccccc2C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000734001925 1076289038 /nfs/dbraw/zinc/28/90/38/1076289038.db2.gz IFTJDTPPLAAAEM-UHFFFAOYSA-N 0 3 410.474 1.363 20 5 HDBDHN O=C(NC[C@@H]1CN2CCC[C@H]2CO1)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1 ZINC000732065274 1075599940 /nfs/dbraw/zinc/59/99/40/1075599940.db2.gz YIODGECCTPVEIH-BFHYXJOUSA-N 0 3 408.480 1.240 20 5 HDBDHN Cc1c(NC(=O)[C@@H](C)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)cccc1[N+](=O)[O-] ZINC000611244212 1075885743 /nfs/dbraw/zinc/88/57/43/1075885743.db2.gz JLSUPJCQBODOEY-RDTXWAMCSA-N 0 3 403.483 1.644 20 5 HDBDHN Cc1c(NC(=O)[C@H](C)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)cccc1[N+](=O)[O-] ZINC000611244209 1075885773 /nfs/dbraw/zinc/88/57/73/1075885773.db2.gz JLSUPJCQBODOEY-KBXCAEBGSA-N 0 3 403.483 1.644 20 5 HDBDHN CC(C)CS(=O)(=O)N1CCC(NCc2cc3c(cc2[N+](=O)[O-])OCCO3)CC1 ZINC000611471530 1075942476 /nfs/dbraw/zinc/94/24/76/1075942476.db2.gz VSPPTAMESFHVJU-UHFFFAOYSA-N 0 3 413.496 1.906 20 5 HDBDHN COc1ccc(C[C@@](C)(CO)NCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1OC ZINC001176600971 1126150532 /nfs/dbraw/zinc/15/05/32/1126150532.db2.gz XDUJLTPIRXFDFN-FQEVSTJZSA-N 0 3 403.435 1.794 20 5 HDBDHN O=C(NC1CCN(C[C@H]2CCCO2)CC1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000731500493 1075368976 /nfs/dbraw/zinc/36/89/76/1075368976.db2.gz IRGIZVWTYHUGRV-QGZVFWFLSA-N 0 3 400.439 1.549 20 5 HDBDHN CN1CC[C@@H]2CN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H]21 ZINC001129186477 1075399436 /nfs/dbraw/zinc/39/94/36/1075399436.db2.gz ZYVGIEXMRJRNMA-JLSDUUJJSA-N 0 3 422.507 1.301 20 5 HDBDHN CNc1nccc(C(=O)NCCCN2CCN(C)C[C@@H]2c2ccccc2)c1[N+](=O)[O-] ZINC000553302410 1075853297 /nfs/dbraw/zinc/85/32/97/1075853297.db2.gz DMTDXAXCPSMEPL-GOSISDBHSA-N 0 3 412.494 2.140 20 5 HDBDHN NS(=O)(=O)c1c(NC[C@@H]2CN(Cc3ccccc3)CCCO2)cccc1[N+](=O)[O-] ZINC000555650174 1073461692 /nfs/dbraw/zinc/46/16/92/1073461692.db2.gz CYSSRBKFBJDEMP-MRXNPFEDSA-N 0 3 420.491 1.945 20 5 HDBDHN Cc1cc(NC(=O)C2CCN(C[C@@H](O)COc3ccccc3[N+](=O)[O-])CC2)no1 ZINC000543141044 1074819641 /nfs/dbraw/zinc/81/96/41/1074819641.db2.gz FCSBWBNASOAYEN-OAHLLOKOSA-N 0 3 404.423 1.982 20 5 HDBDHN O=C(NC1CCN(C[C@@H]2CCCO2)CC1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000731500492 1075369157 /nfs/dbraw/zinc/36/91/57/1075369157.db2.gz IRGIZVWTYHUGRV-KRWDZBQOSA-N 0 3 400.439 1.549 20 5 HDBDHN COCCNC(=O)C1CCN(Cc2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000611253679 1075889548 /nfs/dbraw/zinc/88/95/48/1075889548.db2.gz CLVONBKFWNQEDQ-UHFFFAOYSA-N 0 3 401.467 1.970 20 5 HDBDHN C[C@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)N[C@@H]1C[C@@H](C)N(c2cnn(C)c2)C1=O ZINC000611475378 1075943301 /nfs/dbraw/zinc/94/33/01/1075943301.db2.gz XUBIBVCFZLUVIT-PBFPGSCMSA-N 0 3 400.439 1.829 20 5 HDBDHN C[C@@H]1CC[C@H](C)N1CCN1CCN(c2ccc([N+](=O)[O-])cc2S(C)(=O)=O)CC1 ZINC000302685148 1073618004 /nfs/dbraw/zinc/61/80/04/1073618004.db2.gz YBJSKYYQDXLXRE-IYBDPMFKSA-N 0 3 410.540 1.993 20 5 HDBDHN CCN(CC)[C@@H](CNC(=O)Cn1cc([N+](=O)[O-])ccc1=O)c1cccc(OC)c1 ZINC000303053965 1073656883 /nfs/dbraw/zinc/65/68/83/1073656883.db2.gz WDDCHQCWVMDMOK-SFHVURJKSA-N 0 3 402.451 1.964 20 5 HDBDHN Cc1c(C(=O)N(CC(C)C)C2CCN(C)CC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000467558742 1075147214 /nfs/dbraw/zinc/14/72/14/1075147214.db2.gz CGQQHDZSMFFVMR-UHFFFAOYSA-N 0 3 412.512 1.743 20 5 HDBDHN CN(C)[C@@H]1Cc2ccccc2N(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C1 ZINC000731466237 1075356819 /nfs/dbraw/zinc/35/68/19/1075356819.db2.gz DLMVKPMCVRTOQN-CQSZACIVSA-N 0 3 408.414 1.710 20 5 HDBDHN CCN1CCN(C[C@@H](C)CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 ZINC000733170712 1076000967 /nfs/dbraw/zinc/00/09/67/1076000967.db2.gz QMXCTRDJLGGWEP-KRWDZBQOSA-N 0 3 419.526 1.435 20 5 HDBDHN CN(C)/C=C/c1cc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)ncc1[N+](=O)[O-] ZINC001164738567 720756790 /nfs/dbraw/zinc/75/67/90/720756790.db2.gz GBFBKBIGVPDGSK-OAZXXZECSA-N 0 3 411.466 1.654 20 5 HDBDHN CCN1CCN(C[C@H](C)CNC(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)CC1 ZINC000303590438 1073757371 /nfs/dbraw/zinc/75/73/71/1073757371.db2.gz OOPIOMJPVVWFDY-OAHLLOKOSA-N 0 3 415.498 1.487 20 5 HDBDHN CCN1CCN(Cc2ccc(CNC(=O)c3ccnc(NC)c3[N+](=O)[O-])cc2)CC1 ZINC000561156846 1075232925 /nfs/dbraw/zinc/23/29/25/1075232925.db2.gz VSULSEZUEWDNTD-UHFFFAOYSA-N 0 3 412.494 2.099 20 5 HDBDHN CN(C)[C@H]1Cc2ccccc2N(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)C1 ZINC000731467315 1075357674 /nfs/dbraw/zinc/35/76/74/1075357674.db2.gz YYRNJXJKJPWPBI-INIZCTEOSA-N 0 3 410.430 1.840 20 5 HDBDHN NC(=O)[C@H]1CCCN1C1CCN([C@@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)CC1 ZINC000611244216 1075885654 /nfs/dbraw/zinc/88/56/54/1075885654.db2.gz JUJQOHHGAFNKJL-QZTJIDSGSA-N 0 3 401.467 1.114 20 5 HDBDHN Cc1c(NC(=O)[C@@H](C)N2CCC(N3CCC[C@H]3C(N)=O)CC2)cccc1[N+](=O)[O-] ZINC000611244210 1075885759 /nfs/dbraw/zinc/88/57/59/1075885759.db2.gz JLSUPJCQBODOEY-KDOFPFPSSA-N 0 3 403.483 1.644 20 5 HDBDHN C[C@H](NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc(-n2cnnn2)c1 ZINC000611336001 1075910751 /nfs/dbraw/zinc/91/07/51/1075910751.db2.gz IMQDIXIDEZBQCX-ZDUSSCGKSA-N 0 3 417.451 1.200 20 5 HDBDHN CCN1CCN(C[C@H](C)CNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)CC1 ZINC000303580185 1073754506 /nfs/dbraw/zinc/75/45/06/1073754506.db2.gz MKOVURQOQDLFRY-OAHLLOKOSA-N 0 3 401.471 1.179 20 5 HDBDHN O=C(Cn1cc([N+](=O)[O-])cn1)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 ZINC000216272024 1073779738 /nfs/dbraw/zinc/77/97/38/1073779738.db2.gz PSOSQYOBCQGNFP-QGZVFWFLSA-N 0 3 413.482 1.247 20 5 HDBDHN CNc1nccc(C(=O)NCCCCN2CCN(c3ccccc3)CC2)c1[N+](=O)[O-] ZINC000590424770 1075853395 /nfs/dbraw/zinc/85/33/95/1075853395.db2.gz VEFQMBZSOLOIMN-UHFFFAOYSA-N 0 3 412.494 2.364 20 5 HDBDHN COc1cc(CNCC2CCN(S(=O)(=O)C(F)F)CC2)c([N+](=O)[O-])cc1OC ZINC000732985600 1075938558 /nfs/dbraw/zinc/93/85/58/1075938558.db2.gz KMNHTOFMEDIPGX-UHFFFAOYSA-N 0 3 423.438 1.966 20 5 HDBDHN COc1cc(C[NH2+]CC2CCN(S(=O)(=O)C(F)F)CC2)c([N+](=O)[O-])cc1[O-] ZINC000732986076 1075939432 /nfs/dbraw/zinc/93/94/32/1075939432.db2.gz WUSGJXDFWRBVPE-UHFFFAOYSA-N 0 3 409.411 1.663 20 5 HDBDHN CNC(=O)CN1CCCC12CCN(c1cc(/C=C/N(C)C)c([N+](=O)[O-])cn1)CC2 ZINC001164689395 719737381 /nfs/dbraw/zinc/73/73/81/719737381.db2.gz FDZIJNNZHMXEFG-BJMVGYQFSA-N 0 3 402.499 1.703 20 5 HDBDHN COc1cc(CN[C@H](CC(N)=O)C2CCOCC2)c([N+](=O)[O-])cc1OC(F)F ZINC000543492966 1073822148 /nfs/dbraw/zinc/82/21/48/1073822148.db2.gz NBXCPLDQNHUFJK-GFCCVEGCSA-N 0 3 403.382 1.965 20 5 HDBDHN COC(=O)c1cc(C)nc(NC[C@@]2(O)CCN(Cc3ccccc3)C2)c1[N+](=O)[O-] ZINC000576967687 1074805851 /nfs/dbraw/zinc/80/58/51/1074805851.db2.gz SAAJXPFTBTZFTO-FQEVSTJZSA-N 0 3 400.435 2.134 20 5 HDBDHN CCN1CCN([C@H](C)CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 ZINC000733159831 1075992512 /nfs/dbraw/zinc/99/25/12/1075992512.db2.gz XVEFFOFXTFBGDI-MRXNPFEDSA-N 0 3 405.499 1.187 20 5 HDBDHN Cc1c([N+](=O)[O-])cc(C(=O)NCCCN2CCC[C@@H]2C(=O)N(C)C)cc1[N+](=O)[O-] ZINC000728072914 1076332643 /nfs/dbraw/zinc/33/26/43/1076332643.db2.gz MJEAVADVOAYLGC-CQSZACIVSA-N 0 3 407.427 1.484 20 5 HDBDHN COc1ccc(C[C@](C)(CO)NCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1OC ZINC001176600972 1126150575 /nfs/dbraw/zinc/15/05/75/1126150575.db2.gz XDUJLTPIRXFDFN-HXUWFJFHSA-N 0 3 403.435 1.794 20 5 HDBDHN CN(C)/C=C/c1cc(N2CCN3C[C@H](Oc4cncnc4)C[C@@H]3C2)ncc1[N+](=O)[O-] ZINC001164738564 720756307 /nfs/dbraw/zinc/75/63/07/720756307.db2.gz GBFBKBIGVPDGSK-MULDZMIYSA-N 0 3 411.466 1.654 20 5 HDBDHN C[C@H]1CC[C@H](C)N1CCN1CCN(c2ccc([N+](=O)[O-])cc2S(C)(=O)=O)CC1 ZINC000302685146 1073617937 /nfs/dbraw/zinc/61/79/37/1073617937.db2.gz YBJSKYYQDXLXRE-HOTGVXAUSA-N 0 3 410.540 1.993 20 5 HDBDHN CCN1CCN([C@H](C)CNC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC1 ZINC000303589252 1073756419 /nfs/dbraw/zinc/75/64/19/1073756419.db2.gz OKVPLVJHRFBIRC-OAHLLOKOSA-N 0 3 419.482 1.425 20 5 HDBDHN COC(=O)c1cn(C2CCN(C[C@@H](O)COc3ccccc3[N+](=O)[O-])CC2)nn1 ZINC000546811064 1075350345 /nfs/dbraw/zinc/35/03/45/1075350345.db2.gz TVCWCKGIXMNUCR-CQSZACIVSA-N 0 3 405.411 1.050 20 5 HDBDHN CN(CCNC(=O)C1CCN(c2ncc([N+](=O)[O-])c(N)n2)CC1)Cc1ccccc1 ZINC000462912376 1075663047 /nfs/dbraw/zinc/66/30/47/1075663047.db2.gz MDDLBNPEYAVZKN-UHFFFAOYSA-N 0 3 413.482 1.432 20 5 HDBDHN CC(C)N1CCN(C2CCN(S(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000611167766 1075866342 /nfs/dbraw/zinc/86/63/42/1075866342.db2.gz TZBLDYCHDJAKMD-UHFFFAOYSA-N 0 3 410.540 1.915 20 5 HDBDHN NC(=O)[C@@H]1CCCN1C1CCN(C(=O)c2ccn(-c3ccccc3[N+](=O)[O-])n2)CC1 ZINC000611202594 1075877423 /nfs/dbraw/zinc/87/74/23/1075877423.db2.gz YVGITAPLTYUIJA-SFHVURJKSA-N 0 3 412.450 1.335 20 5 HDBDHN Cc1c(C(=O)NCCCN2CCC[C@@H]2C(=O)N(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-] ZINC000728072930 1076332944 /nfs/dbraw/zinc/33/29/44/1076332944.db2.gz MZARTVLZJAVBMZ-OAHLLOKOSA-N 0 3 421.454 1.792 20 5 HDBDHN CNC(=O)CN1CCCC12CCN(c1nc(Cl)nc(SC)c1[N+](=O)[O-])CC2 ZINC001164686758 719723911 /nfs/dbraw/zinc/72/39/11/719723911.db2.gz RDJMLVNLYRKIAI-UHFFFAOYSA-N 0 3 414.919 1.941 20 5 HDBDHN CCN1CCN(C[C@@H](C)CNC(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)CC1 ZINC000303590103 1073756286 /nfs/dbraw/zinc/75/62/86/1073756286.db2.gz OOPIOMJPVVWFDY-HNNXBMFYSA-N 0 3 415.498 1.487 20 5 HDBDHN CNC(=O)CN1CCCC12CCN(c1ncnc3cc(OC)c([N+](=O)[O-])cc31)CC2 ZINC001164684637 719721877 /nfs/dbraw/zinc/72/18/77/719721877.db2.gz IYGRQRYUIHKCGP-UHFFFAOYSA-N 0 3 414.466 1.727 20 5 HDBDHN CN(C)/C=C\c1cc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)ncc1[N+](=O)[O-] ZINC001164738569 720756523 /nfs/dbraw/zinc/75/65/23/720756523.db2.gz GBFBKBIGVPDGSK-OPCNFVSTSA-N 0 3 411.466 1.654 20 5 HDBDHN CN(C)CCN(CCN(C)C)S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC000732815293 1075876399 /nfs/dbraw/zinc/87/63/99/1075876399.db2.gz JKCQYOWPHIRGTG-UHFFFAOYSA-N 0 3 423.333 1.471 20 5 HDBDHN COc1ccc(NC(=O)[C@H](C)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000611244242 1075885849 /nfs/dbraw/zinc/88/58/49/1075885849.db2.gz MOCPVLOMGJHDNU-SUMWQHHRSA-N 0 3 419.482 1.345 20 5 HDBDHN O=C(NC1CCN([C@H]2CCOC2)CC1)c1cccc([N+](=O)[O-])c1N1CCOCC1 ZINC000611464867 1075945928 /nfs/dbraw/zinc/94/59/28/1075945928.db2.gz RRQDPGQPTPAZMQ-INIZCTEOSA-N 0 3 404.467 1.415 20 5 HDBDHN O=C(NC[C@@H]1CN2CCC[C@H]2CO1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1 ZINC000732065277 1075600381 /nfs/dbraw/zinc/60/03/81/1075600381.db2.gz YIODGECCTPVEIH-MJBXVCDLSA-N 0 3 408.480 1.240 20 5 HDBDHN Cc1c(C(=O)NCCCN2CCC[C@H]2C(=O)N(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000728073360 1076333622 /nfs/dbraw/zinc/33/36/22/1076333622.db2.gz RRVKMZBHLRWIFC-HNNXBMFYSA-N 0 3 407.427 1.484 20 5 HDBDHN COc1cc(CN[C@@H](CC(N)=O)C2CCOCC2)c([N+](=O)[O-])cc1OC(F)F ZINC000543492981 1073822069 /nfs/dbraw/zinc/82/20/69/1073822069.db2.gz NBXCPLDQNHUFJK-LBPRGKRZSA-N 0 3 403.382 1.965 20 5 HDBDHN CN1CC[C@@H]2CN(C(=O)c3cc([N+](=O)[O-])ccc3I)C[C@@H]21 ZINC001129074110 1075278669 /nfs/dbraw/zinc/27/86/69/1075278669.db2.gz NTTRUSWKULSPCM-RNCFNFMXSA-N 0 3 401.204 1.976 20 5 HDBDHN O=C(NC[C@@H]1CN2CCC[C@@H]2CO1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1 ZINC000732065275 1075599987 /nfs/dbraw/zinc/59/99/87/1075599987.db2.gz YIODGECCTPVEIH-MCIONIFRSA-N 0 3 408.480 1.240 20 5 HDBDHN Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)N2CCN(C(=O)CN3CCCC3)CC2)c1 ZINC000543681369 1075629541 /nfs/dbraw/zinc/62/95/41/1075629541.db2.gz AQACSHPCROPNIT-UHFFFAOYSA-N 0 3 410.496 1.140 20 5 HDBDHN O=C(c1ccc(NC2CCN([C@H]3CCOC3)CC2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000611165700 1075865661 /nfs/dbraw/zinc/86/56/61/1075865661.db2.gz AWHUFTFQVPFNCT-KRWDZBQOSA-N 0 3 404.467 1.732 20 5 HDBDHN O=C(CN1CCC2(CC2)CC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000611177431 1075870499 /nfs/dbraw/zinc/87/04/99/1075870499.db2.gz KLUUCGZJCPGIRS-UHFFFAOYSA-N 0 3 422.507 1.304 20 5 HDBDHN NC(=O)[C@H]1CCCN1C1CCN([C@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)CC1 ZINC000611244215 1075885357 /nfs/dbraw/zinc/88/53/57/1075885357.db2.gz JUJQOHHGAFNKJL-MSOLQXFVSA-N 0 3 401.467 1.114 20 5 HDBDHN NC(=O)[C@@H]1CCCN1C1CCN([C@@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)CC1 ZINC000611244218 1075885393 /nfs/dbraw/zinc/88/53/93/1075885393.db2.gz JUJQOHHGAFNKJL-ZWKOTPCHSA-N 0 3 401.467 1.114 20 5 HDBDHN O=[N+]([O-])c1ccc(N2CC[C@H](N3CCCC3)C2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000727114029 1076047971 /nfs/dbraw/zinc/04/79/71/1076047971.db2.gz NVNPARYOJMXOHU-INIZCTEOSA-N 0 3 410.496 1.290 20 5 HDBDHN COC(=O)c1cc(C)nc(NCc2ccc(CN3CCN(C)CC3)cc2)c1[N+](=O)[O-] ZINC000573973735 1074807443 /nfs/dbraw/zinc/80/74/43/1074807443.db2.gz NADBPTGVYWSRKA-UHFFFAOYSA-N 0 3 413.478 2.444 20 5 HDBDHN CCN1CCN(Cc2ccccc2CNC(=O)c2ccnc(NC)c2[N+](=O)[O-])CC1 ZINC000552979865 1075233279 /nfs/dbraw/zinc/23/32/79/1075233279.db2.gz DCMZVNFMAGYMDC-UHFFFAOYSA-N 0 3 412.494 2.099 20 5 HDBDHN CNC(=O)CN1CCCC12CCN(c1nc(SC)nc(Cl)c1[N+](=O)[O-])CC2 ZINC001164686326 719701958 /nfs/dbraw/zinc/70/19/58/719701958.db2.gz ZJWLLQTYAHWTNX-UHFFFAOYSA-N 0 3 414.919 1.941 20 5 HDBDHN CN(C)CCN(CCN(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1 ZINC000732816312 1075876879 /nfs/dbraw/zinc/87/68/79/1075876879.db2.gz UJPQPKIWSQICFP-UHFFFAOYSA-N 0 3 423.333 1.471 20 5 HDBDHN Cc1c(C(=O)NC2CCN(C[C@@H]3CCCO3)CC2)nnn1-c1cccc([N+](=O)[O-])c1 ZINC000733157422 1075990298 /nfs/dbraw/zinc/99/02/98/1075990298.db2.gz ACNSKGXPYXAIAJ-SFHVURJKSA-N 0 3 414.466 1.857 20 5 HDBDHN NC(=O)[C@H]1CCCN1C1CCN(C(=O)c2ccn(-c3ccccc3[N+](=O)[O-])n2)CC1 ZINC000611202593 1075877389 /nfs/dbraw/zinc/87/73/89/1075877389.db2.gz YVGITAPLTYUIJA-GOSISDBHSA-N 0 3 412.450 1.335 20 5 HDBDHN C[C@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)N[C@@H]1C[C@H](C)N(c2cnn(C)c2)C1=O ZINC000611475377 1075943394 /nfs/dbraw/zinc/94/33/94/1075943394.db2.gz XUBIBVCFZLUVIT-IIYDPXPESA-N 0 3 400.439 1.829 20 5 HDBDHN CC(=O)Nc1ccc(CN2CCC(NC(=O)c3nn(C)cc3[N+](=O)[O-])CC2)cc1 ZINC001129049920 1075266503 /nfs/dbraw/zinc/26/65/03/1075266503.db2.gz XZLOBUVSFCSYMX-UHFFFAOYSA-N 0 3 400.439 1.681 20 5 HDBDHN COC(=O)CNC(=O)c1ccc(NC2CCN([C@@H]3CCOC3)CC2)c([N+](=O)[O-])c1 ZINC000611166300 1075865578 /nfs/dbraw/zinc/86/55/78/1075865578.db2.gz JRPJGSSALNDABJ-OAHLLOKOSA-N 0 3 406.439 1.163 20 5 HDBDHN O=[N+]([O-])c1ccc(N2CC[C@@H](N3CCCCC3)C2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000730807392 1076665124 /nfs/dbraw/zinc/66/51/24/1076665124.db2.gz WBVFRZYRDHIONT-QGZVFWFLSA-N 0 3 424.523 1.680 20 5 HDBDHN O=C1NCCN(C(F)(F)c2cc(-c3ccc([N+](=O)[O-])cc3)nnc2Cl)C12CNC2 ZINC001164413773 718879546 /nfs/dbraw/zinc/87/95/46/718879546.db2.gz MVAVYYXIPQVKNA-UHFFFAOYSA-N 0 3 424.795 1.528 20 5 HDBDHN C[C@@H](CNC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)CN1CCN(C)CC1 ZINC000303501528 1073743733 /nfs/dbraw/zinc/74/37/33/1073743733.db2.gz APNWRIVCBMDQIN-KRWDZBQOSA-N 0 3 403.527 1.811 20 5 HDBDHN CCN1CCN(C[C@@H](C)CNC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)CC1 ZINC000303532326 1073748386 /nfs/dbraw/zinc/74/83/86/1073748386.db2.gz GQCWUHPDXKSGMJ-INIZCTEOSA-N 0 3 400.483 1.784 20 5 HDBDHN COC(=O)c1cc(C)nc(NC[C@]2(O)CCN(Cc3ccccc3)C2)c1[N+](=O)[O-] ZINC000576967689 1074806799 /nfs/dbraw/zinc/80/67/99/1074806799.db2.gz SAAJXPFTBTZFTO-HXUWFJFHSA-N 0 3 400.435 2.134 20 5 HDBDHN C[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)N[C@@H]1C[C@@H](C)N(c2cnn(C)c2)C1=O ZINC000611475226 1075943585 /nfs/dbraw/zinc/94/35/85/1075943585.db2.gz DZRRZBFIVBFITQ-PBFPGSCMSA-N 0 3 400.439 1.829 20 5 HDBDHN C[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)N[C@H]1C[C@@H](C)N(c2cnn(C)c2)C1=O ZINC000611475227 1075943630 /nfs/dbraw/zinc/94/36/30/1075943630.db2.gz DZRRZBFIVBFITQ-XNJGSVPQSA-N 0 3 400.439 1.829 20 5 HDBDHN O=C(NC1CCN([C@@H]2CCOC2)CC1)c1cccc([N+](=O)[O-])c1N1CCOCC1 ZINC000611464868 1075945986 /nfs/dbraw/zinc/94/59/86/1075945986.db2.gz RRQDPGQPTPAZMQ-MRXNPFEDSA-N 0 3 404.467 1.415 20 5 HDBDHN CS(=O)(=O)N1CCN(CCN[C@@H](c2ccccc2)c2cccc([N+](=O)[O-])c2)CC1 ZINC000611519537 1075953510 /nfs/dbraw/zinc/95/35/10/1075953510.db2.gz XDTUXJGCTOYHCW-FQEVSTJZSA-N 0 3 418.519 1.851 20 5 HDBDHN Cc1c(C(=O)NC2CCN(C[C@H]3CCCO3)CC2)nnn1-c1cccc([N+](=O)[O-])c1 ZINC000733157421 1075990319 /nfs/dbraw/zinc/99/03/19/1075990319.db2.gz ACNSKGXPYXAIAJ-GOSISDBHSA-N 0 3 414.466 1.857 20 5 HDBDHN CN1CCN(Cc2ccc(CNc3cccc(S(N)(=O)=O)c3[N+](=O)[O-])cc2)CC1 ZINC000302140460 1073586737 /nfs/dbraw/zinc/58/67/37/1073586737.db2.gz ORNRPIKPMANGNG-UHFFFAOYSA-N 0 3 419.507 1.602 20 5 HDBDHN CN(C)[C@H]1Cc2ccccc2N(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C1 ZINC000731466234 1075356858 /nfs/dbraw/zinc/35/68/58/1075356858.db2.gz DLMVKPMCVRTOQN-AWEZNQCLSA-N 0 3 408.414 1.710 20 5 HDBDHN Cc1c(C(=O)NCCCN2CCC[C@@H]2C(=O)N(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000728073361 1076333502 /nfs/dbraw/zinc/33/35/02/1076333502.db2.gz RRVKMZBHLRWIFC-OAHLLOKOSA-N 0 3 407.427 1.484 20 5 HDBDHN CN(C)[C@H](CNC(=O)C(=O)N1CCc2c(cccc2[N+](=O)[O-])C1)Cc1ccccc1 ZINC000555698005 1073483327 /nfs/dbraw/zinc/48/33/27/1073483327.db2.gz GUEVGVGSHLBJHK-SFHVURJKSA-N 0 3 410.474 1.769 20 5 HDBDHN CCN(CC)[C@H](CNC(=O)Cn1cc([N+](=O)[O-])ccc1=O)c1cccc(OC)c1 ZINC000303053963 1073656480 /nfs/dbraw/zinc/65/64/80/1073656480.db2.gz WDDCHQCWVMDMOK-GOSISDBHSA-N 0 3 402.451 1.964 20 5 HDBDHN CCS(=O)(=O)N1CCC(CNCc2cc(OC)c(OC)cc2[N+](=O)[O-])CC1 ZINC000543635990 1075208022 /nfs/dbraw/zinc/20/80/22/1075208022.db2.gz XLNLNHZQSFCJGQ-UHFFFAOYSA-N 0 3 401.485 1.763 20 5 HDBDHN CC(C)N1CCN(C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3F)CC2)CC1 ZINC000611167694 1075866331 /nfs/dbraw/zinc/86/63/31/1075866331.db2.gz AGZXUMFZNBDMAT-UHFFFAOYSA-N 0 3 414.503 1.913 20 5 HDBDHN Cc1nc(CN2CCN(CCCn3c4cc([N+](=O)[O-])ccc4oc3=O)CC2)n[nH]1 ZINC000611431236 1075930467 /nfs/dbraw/zinc/93/04/67/1075930467.db2.gz CQMGRYOITHWGHI-UHFFFAOYSA-N 0 3 401.427 1.137 20 5 HDBDHN O=C(CN1CCC[C@H](C2OCCO2)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000728054845 1076321590 /nfs/dbraw/zinc/32/15/90/1076321590.db2.gz DAXVFVZWRZGTHN-INIZCTEOSA-N 0 3 404.467 1.328 20 5 HDBDHN COC(=O)[C@@H](C)NC(=O)c1ccc(NC2CCN([C@@H]3CCOC3)CC2)c([N+](=O)[O-])c1 ZINC000611165788 1075865650 /nfs/dbraw/zinc/86/56/50/1075865650.db2.gz OKOSLDLLHQBEKW-CZUORRHYSA-N 0 3 420.466 1.551 20 5 HDBDHN COc1ccc(NC(=O)[C@@H](C)N2CCC(N3CCC[C@H]3C(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000611244240 1075885278 /nfs/dbraw/zinc/88/52/78/1075885278.db2.gz MOCPVLOMGJHDNU-DYVFJYSZSA-N 0 3 419.482 1.345 20 5 HDBDHN COc1ccc(NC(=O)[C@@H](C)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000611244239 1075885383 /nfs/dbraw/zinc/88/53/83/1075885383.db2.gz MOCPVLOMGJHDNU-CXAGYDPISA-N 0 3 419.482 1.345 20 5 HDBDHN O=C(CN1CCC[C@@H](C2OCCO2)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000728054849 1076321515 /nfs/dbraw/zinc/32/15/15/1076321515.db2.gz DAXVFVZWRZGTHN-MRXNPFEDSA-N 0 3 404.467 1.328 20 5 HDBDHN Cc1c(C(=O)NCCCN2CCC[C@H]2C(=O)N(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-] ZINC000728072929 1076332933 /nfs/dbraw/zinc/33/29/33/1076332933.db2.gz MZARTVLZJAVBMZ-HNNXBMFYSA-N 0 3 421.454 1.792 20 5 HDBDHN