smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nnc(C(C)(C)C)s3)cc2)cc1[N+](=O)[O-] ZINC000604192595 1068146918 /nfs/dbraw/zinc/14/69/18/1068146918.db2.gz ZAEXDJOOZSAKPZ-UHFFFAOYSA-N 0 1 475.552 4.105 20 5 JIBDMN O=C1C[C@H](NCc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)CN1CCOc1ccccc1 ZINC001200713280 1069361709 /nfs/dbraw/zinc/36/17/09/1069361709.db2.gz CCEDSVIKINAOJB-KRWDZBQOSA-N 0 1 455.898 4.278 20 5 JIBDMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(C)ccc2[N+](=O)[O-])ccc1C ZINC001350496923 1066964871 /nfs/dbraw/zinc/96/48/71/1066964871.db2.gz TXBRGPOLGJBNEY-UHFFFAOYSA-N 0 1 455.492 4.273 20 5 JIBDMN CC(C)(C(=O)Nc1ccc(CN2CCN(c3ccccn3)CC2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC001355913435 1067607869 /nfs/dbraw/zinc/60/78/69/1067607869.db2.gz KIEFFWPEGBJGDE-UHFFFAOYSA-N 0 1 459.550 4.228 20 5 JIBDMN Cc1noc(C)c1CN1CCOC[C@]2(CCCN(c3cc(C)c4cc([N+](=O)[O-])ccc4n3)C2)C1 ZINC001164776443 721341680 /nfs/dbraw/zinc/34/16/80/721341680.db2.gz BLVSKWBXTFEBAN-RUZDIDTESA-N 0 1 465.554 4.175 20 5 JIBDMN CC(=O)N1CCN(c2ccccc2CNCc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)CC1 ZINC001321652732 1067190679 /nfs/dbraw/zinc/19/06/79/1067190679.db2.gz CQVXEJJXSPJHBU-UHFFFAOYSA-N 0 1 468.941 4.467 20 5 JIBDMN COc1ccc(Cl)cc1-c1n[nH]c(S[C@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1 ZINC000847307178 1067374833 /nfs/dbraw/zinc/37/48/33/1067374833.db2.gz QYSDYFSFKIOUQR-SECBINFHSA-N 0 1 451.867 4.300 20 5 JIBDMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000847313482 1067386705 /nfs/dbraw/zinc/38/67/05/1067386705.db2.gz GKMOXYKFBJASHC-UHFFFAOYSA-N 0 1 454.295 4.426 20 5 JIBDMN Cc1nc(CN2CCCC23CCN(c2ccc(-c4ccc([N+](=O)[O-])cc4)nn2)CC3)cs1 ZINC001164691561 719813418 /nfs/dbraw/zinc/81/34/18/719813418.db2.gz HIJPKVIBZQFDQP-UHFFFAOYSA-N 0 1 450.568 4.452 20 5 JIBDMN O=[N+]([O-])c1cc(F)c(Oc2ccnc(Cl)c2)cc1N1CCN2C[C@@H](OCc3cccnc3)C[C@H]2C1 ZINC001164867434 721088814 /nfs/dbraw/zinc/08/88/14/721088814.db2.gz YMDILMFIQPGIHL-HKUYNNGSSA-N 0 1 499.930 4.449 20 5 JIBDMN Cc1noc(C)c1CN1CCOC[C@@]2(CCCN(c3cc(C)c4cc([N+](=O)[O-])ccc4n3)C2)C1 ZINC001164776444 721341902 /nfs/dbraw/zinc/34/19/02/721341902.db2.gz BLVSKWBXTFEBAN-VWLOTQADSA-N 0 1 465.554 4.175 20 5 JIBDMN Cc1ccc(CN2CCOC3(CCN(C(F)(F)c4ccc([N+](=O)[O-])c(Cl)n4)CC3)C2)cc1 ZINC001164939295 721923216 /nfs/dbraw/zinc/92/32/16/721923216.db2.gz GVMLEZVVGKVTTE-UHFFFAOYSA-N 0 1 466.916 4.368 20 5 JIBDMN O=C(Nc1ccc2nc(CN3CCCCC3)[nH]c2c1)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC001318230350 1066973869 /nfs/dbraw/zinc/97/38/69/1066973869.db2.gz VQHMXQQOWLLHQY-UHFFFAOYSA-N 0 1 462.554 4.312 20 5 JIBDMN COc1ccc(C[C@@H](C)N(C)C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC001318243218 1066980507 /nfs/dbraw/zinc/98/05/07/1066980507.db2.gz NRDCQKTVVLLPDN-QGZVFWFLSA-N 0 1 483.546 4.107 20 5 JIBDMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2c(F)cccc2[N+](=O)[O-])ccc1C ZINC001351010275 1067031721 /nfs/dbraw/zinc/03/17/21/1067031721.db2.gz URFNGDGBVMTNKU-UHFFFAOYSA-N 0 1 459.455 4.104 20 5 JIBDMN CC(C)CCN1Cc2cccc(NC(=O)[C@H]3CCCN3C(=O)c3ccc([N+](=O)[O-])s3)c2C1 ZINC001358489581 1068114694 /nfs/dbraw/zinc/11/46/94/1068114694.db2.gz VISMMIZURPRPQZ-LJQANCHMSA-N 0 1 456.568 4.261 20 5 JIBDMN CN(Cc1cccnc1)[C@@H]1CN(c2ccc3c(ccc(Cl)c3[N+](=O)[O-])n2)[C@@H]2CCCO[C@@H]12 ZINC001164809238 721561584 /nfs/dbraw/zinc/56/15/84/721561584.db2.gz WEPYJOVFQUFQCX-TXTKFYIRSA-N 0 1 453.930 4.060 20 5 JIBDMN Cc1ccc(-c2ccc(N3CCC(F)(F)[C@]4(CCN(Cc5ccccn5)C4)C3)nn2)cc1[N+](=O)[O-] ZINC001164905711 721716783 /nfs/dbraw/zinc/71/67/83/721716783.db2.gz IXKAJVJFYXDOEL-DEOSSOPVSA-N 0 1 480.519 4.493 20 5 JIBDMN Cc1ccc(CN2CCOC3(CCN(c4nc(Cl)cc(Cl)c4[N+](=O)[O-])CC3)C2)cc1 ZINC001164939904 721925358 /nfs/dbraw/zinc/92/53/58/721925358.db2.gz PJDBLEZFLMRGMS-UHFFFAOYSA-N 0 1 451.354 4.476 20 5 JIBDMN O=C(Nc1ccc(CN2CCN(c3ccccn3)CC2)cc1)c1cc(Cl)cc([N+](=O)[O-])c1 ZINC001351337826 1067079492 /nfs/dbraw/zinc/07/94/92/1067079492.db2.gz ZAEIMNIYWSLYEC-UHFFFAOYSA-N 0 1 451.914 4.218 20 5 JIBDMN O=C(NCc1n[nH]c([C@H]2CCCO2)n1)c1cccc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC001300004256 1067350438 /nfs/dbraw/zinc/35/04/38/1067350438.db2.gz GCHXFAXUZGICRT-OAHLLOKOSA-N 0 1 459.915 4.299 20 5 JIBDMN CCN1CCN(c2ccc(Cl)cc2NC(=O)c2cc([N+](=O)[O-])ccc2OC(F)F)CC1 ZINC001352617045 1067581987 /nfs/dbraw/zinc/58/19/87/1067581987.db2.gz OFUXLRIDYNUKJA-UHFFFAOYSA-N 0 1 454.861 4.244 20 5 JIBDMN CSc1nc(Cl)nc(N2CCC3(CCCN3Cc3csc(C)n3)CC2)c1[N+](=O)[O-] ZINC001164693761 719809452 /nfs/dbraw/zinc/80/94/52/719809452.db2.gz RBNQDJXCNJBGRI-UHFFFAOYSA-N 0 1 455.009 4.160 20 5 JIBDMN O=[N+]([O-])c1cc2c(Cl)ncnc2cc1N1CCC(F)(F)[C@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164906658 721696088 /nfs/dbraw/zinc/69/60/88/721696088.db2.gz OCORWZUVBMKJIF-NRFANRHFSA-N 0 1 474.899 4.324 20 5 JIBDMN Cc1ccc(CN2CCOC3(CCN(c4ccc(-c5ccc([N+](=O)[O-])cc5)nn4)CC3)C2)cc1 ZINC001164940247 721930723 /nfs/dbraw/zinc/93/07/23/721930723.db2.gz UGIPCFUFBPNAHD-UHFFFAOYSA-N 0 1 459.550 4.232 20 5 JIBDMN Cc1c(CN2CCSCC2)cccc1NC(=O)c1c(Br)cccc1[N+](=O)[O-] ZINC001357227584 1067821241 /nfs/dbraw/zinc/82/12/41/1067821241.db2.gz QHWQVSYGRFDAEB-UHFFFAOYSA-N 0 1 450.358 4.467 20 5 JIBDMN O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2CCC(F)(F)[C@@]3(CCN(Cc4ccccn4)C3)C2)c1 ZINC001164908371 721697316 /nfs/dbraw/zinc/69/73/16/721697316.db2.gz YOMUIVHCSGLXLY-GOSISDBHSA-N 0 1 473.858 4.321 20 5 JIBDMN COCCN1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC(C)(C)c2cccs2)C[C@H]1C ZINC001316123248 1065790614 /nfs/dbraw/zinc/79/06/14/1065790614.db2.gz UFFHOFVERQEKGZ-GOSISDBHSA-N 0 1 484.626 4.050 20 5 JIBDMN O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1)c1cccs1 ZINC001327375205 1066316730 /nfs/dbraw/zinc/31/67/30/1066316730.db2.gz GKQKBQOBZXDIEN-UHFFFAOYSA-N 0 1 480.907 4.150 20 5 JIBDMN Cc1c(Br)cc([N+](=O)[O-])cc1C(=O)Nc1cccc(CN2CCSCC2)c1 ZINC001351789039 1067207179 /nfs/dbraw/zinc/20/71/79/1067207179.db2.gz PYYRMBKGWRHFPU-UHFFFAOYSA-N 0 1 450.358 4.467 20 5 JIBDMN CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Br)cc2[N+](=O)[O-])CC1 ZINC001355970594 1067621697 /nfs/dbraw/zinc/62/16/97/1067621697.db2.gz AOZMXLSYVRWGTR-UHFFFAOYSA-N 0 1 453.724 4.015 20 5 JIBDMN CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]2CN(Cc3ccc([N+](=O)[O-])cc3Br)C[C@@H]21 ZINC001473302710 1067890587 /nfs/dbraw/zinc/89/05/87/1067890587.db2.gz VWVWKAVFLPOIBB-RPVQJOFSSA-N 0 1 454.365 4.483 20 5 JIBDMN COc1cc(CN[C@H]2CCN(C(=O)OC(C)(C)C)C2(C)C)c([N+](=O)[O-])cc1OCC(F)F ZINC001473550551 1068244457 /nfs/dbraw/zinc/24/44/57/1068244457.db2.gz PCRLZOXLUJKYFC-KRWDZBQOSA-N 0 1 459.490 4.125 20 5 JIBDMN Cc1cc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164707702 719899264 /nfs/dbraw/zinc/89/92/64/719899264.db2.gz VMMGOTIAYUCOMR-UHFFFAOYSA-N 0 1 465.579 4.293 20 5 JIBDMN Cn1cc(CN2CC[C@H]3CN(c4cc(Oc5ccnc(Cl)c5)c(F)cc4[N+](=O)[O-])C[C@@H]3C2)cn1 ZINC001164772296 721134305 /nfs/dbraw/zinc/13/43/05/721134305.db2.gz VJLIEMALTRGTMH-IRXDYDNUSA-N 0 1 486.935 4.266 20 5 JIBDMN CN1CCN(C[C@@H]2CCC[C@]3(CCN(c4ccc5ccc6ccc(Cl)nc6c5n4)C3)O2)CC1 ZINC001164883875 721414524 /nfs/dbraw/zinc/41/45/24/721414524.db2.gz CEJHXDNHUPKADI-HFZDXXHNSA-N 0 1 466.029 4.202 20 5 JIBDMN CN(Cc1cccnc1)[C@@H]1CN(c2ccc3c(ccc(Cl)c3[N+](=O)[O-])n2)[C@H]2CCCO[C@H]12 ZINC001164809232 721561577 /nfs/dbraw/zinc/56/15/77/721561577.db2.gz WEPYJOVFQUFQCX-MZKRTTBSSA-N 0 1 453.930 4.060 20 5 JIBDMN COc1ccc(Cl)cc1-c1n[nH]c(S[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1 ZINC000847307179 1067374917 /nfs/dbraw/zinc/37/49/17/1067374917.db2.gz QYSDYFSFKIOUQR-VIFPVBQESA-N 0 1 451.867 4.300 20 5 JIBDMN Cc1ccc(CN2CCSCC2)cc1NC(=O)c1ccc(Br)cc1[N+](=O)[O-] ZINC001356353722 1067733810 /nfs/dbraw/zinc/73/38/10/1067733810.db2.gz VIWPVPHIVWJZTC-UHFFFAOYSA-N 0 1 450.358 4.467 20 5 JIBDMN CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]2CN(Cc3ccc([N+](=O)[O-])cc3Br)C[C@H]21 ZINC001473302708 1067890474 /nfs/dbraw/zinc/89/04/74/1067890474.db2.gz VWVWKAVFLPOIBB-MZMPZRCHSA-N 0 1 454.365 4.483 20 5 JIBDMN O=[N+]([O-])c1cc(Cl)c(Cl)nc1N1CCC(F)(F)[C@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164904933 721695887 /nfs/dbraw/zinc/69/58/87/721695887.db2.gz HRPXTRVFPUXYMR-SFHVURJKSA-N 0 1 458.296 4.429 20 5 JIBDMN Cc1ccc(CN2CCOC3(CCN(c4cc([N+](=O)[O-])cc5c(Cl)ncnc54)CC3)C2)cc1 ZINC001164941404 721933764 /nfs/dbraw/zinc/93/37/64/721933764.db2.gz HMYXEJHNWNPKGJ-UHFFFAOYSA-N 0 1 467.957 4.371 20 5 JIBDMN CC(C)(Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN2CCCC[C@@H]2C1)C(F)(F)F ZINC001359594419 1070041911 /nfs/dbraw/zinc/04/19/11/1070041911.db2.gz YWSDGIJDXWMLQL-QGZVFWFLSA-N 0 1 452.481 4.116 20 5 JIBDMN CN1CCN(c2ccccc2CNC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)CC1 ZINC001326383342 1066294832 /nfs/dbraw/zinc/29/48/32/1066294832.db2.gz ZFCGEVKIUNWCPC-UHFFFAOYSA-N 0 1 462.575 4.428 20 5 JIBDMN Cc1cc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2)ccc1[N+](=O)[O-] ZINC001318230564 1066973909 /nfs/dbraw/zinc/97/39/09/1066973909.db2.gz ZXEULKJWDJHCMI-QHCPKHFHSA-N 0 1 490.564 4.009 20 5 JIBDMN CC1CCN([C@H](CNC(=O)c2ccn(-c3ccc([N+](=O)[O-])cc3F)n2)c2cccs2)CC1 ZINC001351007936 1067031017 /nfs/dbraw/zinc/03/10/17/1067031017.db2.gz MVXFSJJVPQQUGY-HXUWFJFHSA-N 0 1 457.531 4.184 20 5 JIBDMN C[C@H]1C[C@H](NCc2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)C(=O)N1c1cnn(C)c1 ZINC001200831591 1067314742 /nfs/dbraw/zinc/31/47/42/1067314742.db2.gz XVPUGZFAIIEDMI-LIRRHRJNSA-N 0 1 455.902 4.058 20 5 JIBDMN CCCN1CCN(c2ccc(NC(=O)Cn3ccc4cc([N+](=O)[O-])ccc43)cc2Cl)CC1 ZINC001355715080 1067560763 /nfs/dbraw/zinc/56/07/63/1067560763.db2.gz DCIFSQNSIBDTQQ-UHFFFAOYSA-N 0 1 455.946 4.374 20 5 JIBDMN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccn(Cc4ccccc4)n3)cc2)cc1[N+](=O)[O-] ZINC000520709898 1068326818 /nfs/dbraw/zinc/32/68/18/1068326818.db2.gz MHVCFYHDVHOSOF-UHFFFAOYSA-N 0 1 491.529 4.201 20 5 JIBDMN CN1CCN(c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3Cl)c(C(F)(F)F)c2)CC1 ZINC001354199467 1068971828 /nfs/dbraw/zinc/97/18/28/1068971828.db2.gz ASNFLGYJJWJEQS-UHFFFAOYSA-N 0 1 456.852 4.200 20 5 JIBDMN O=[N+]([O-])c1cc2c(Cl)ncnc2cc1N1CCC(F)(F)[C@@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164906659 721695445 /nfs/dbraw/zinc/69/54/45/721695445.db2.gz OCORWZUVBMKJIF-OAQYLSRUSA-N 0 1 474.899 4.324 20 5 JIBDMN COc1cccc(OC)c1CN1CCC(N(C)c2ccc(-c3ccccc3[N+](=O)[O-])nn2)CC1 ZINC001165021260 721844383 /nfs/dbraw/zinc/84/43/83/721844383.db2.gz JULPAAUDNNWLPT-UHFFFAOYSA-N 0 1 463.538 4.170 20 5 JIBDMN Cc1ccc(CN2CCOC3(CCN(c4nc(Cl)nc5ccc([N+](=O)[O-])cc54)CC3)C2)cc1 ZINC001164939341 721923896 /nfs/dbraw/zinc/92/38/96/721923896.db2.gz JHACSFDUJHVMML-UHFFFAOYSA-N 0 1 467.957 4.371 20 5 JIBDMN CCN(Cc1ccccc1F)C(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC001317828746 1066714108 /nfs/dbraw/zinc/71/41/08/1066714108.db2.gz FKAOYYGKVOKDFF-UHFFFAOYSA-N 0 1 457.483 4.197 20 5 JIBDMN C[C@@H]1CN(Cc2ccc(CN(C)C(=O)CCCNc3ccc([N+](=O)[O-])cc3)cc2)C[C@H](C)O1 ZINC001300161932 1067816782 /nfs/dbraw/zinc/81/67/82/1067816782.db2.gz DRJYWFFQZHIXDN-BGYRXZFFSA-N 0 1 454.571 4.055 20 5 JIBDMN COc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)c1 ZINC000499078257 1068217282 /nfs/dbraw/zinc/21/72/82/1068217282.db2.gz WLIGJVRHAYRQCA-UHFFFAOYSA-N 0 1 493.501 4.047 20 5 JIBDMN O=[N+]([O-])c1c(Cl)cc(Cl)nc1N1CCC(F)(F)[C@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164906157 721701562 /nfs/dbraw/zinc/70/15/62/721701562.db2.gz LWLKCGPSSNXYKH-SFHVURJKSA-N 0 1 458.296 4.429 20 5 JIBDMN Cc1ccc(CN2CCOC3(CCN(C(F)(F)c4cnc(Cl)c([N+](=O)[O-])c4)CC3)C2)cc1 ZINC001164938825 721921335 /nfs/dbraw/zinc/92/13/35/721921335.db2.gz RYCLUHHNGDJTCP-UHFFFAOYSA-N 0 1 466.916 4.368 20 5 JIBDMN O=[N+]([O-])c1cc(-c2ccc(N3CCC4(CC3)COCCN(Cc3ccncc3)C4)nn2)ccc1Cl ZINC001164963411 722061593 /nfs/dbraw/zinc/06/15/93/722061593.db2.gz YUJYAIUVUNSCBF-UHFFFAOYSA-N 0 1 494.983 4.219 20 5 JIBDMN COc1ccc(C[C@H](C)N(C)C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC001318243217 1066980405 /nfs/dbraw/zinc/98/04/05/1066980405.db2.gz NRDCQKTVVLLPDN-KRWDZBQOSA-N 0 1 483.546 4.107 20 5 JIBDMN CC(C)CCN1Cc2cccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccc([N+](=O)[O-])s3)c2C1 ZINC001358489580 1068115659 /nfs/dbraw/zinc/11/56/59/1068115659.db2.gz VISMMIZURPRPQZ-IBGZPJMESA-N 0 1 456.568 4.261 20 5 JIBDMN CN1CCN(C[C@H]2CCC[C@@]3(CCN(c4ccc5ccc6ccc(Cl)nc6c5n4)C3)O2)CC1 ZINC001164883879 721415007 /nfs/dbraw/zinc/41/50/07/721415007.db2.gz CEJHXDNHUPKADI-RLWLMLJZSA-N 0 1 466.029 4.202 20 5 JIBDMN O=[N+]([O-])c1c(Cl)cc(Cl)nc1N1CCC(F)(F)[C@@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164906155 721701498 /nfs/dbraw/zinc/70/14/98/721701498.db2.gz LWLKCGPSSNXYKH-GOSISDBHSA-N 0 1 458.296 4.429 20 5 JIBDMN Cc1ccc(CN2CCOC3(CCN(c4nc(Cl)c(Cl)cc4[N+](=O)[O-])CC3)C2)cc1 ZINC001164940556 721923986 /nfs/dbraw/zinc/92/39/86/721923986.db2.gz TWHNGHFMKHKLOM-UHFFFAOYSA-N 0 1 451.354 4.476 20 5 JIBDMN O=C1C[C@@H](NCc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)CN1CCOc1ccccc1 ZINC001200713284 1069361613 /nfs/dbraw/zinc/36/16/13/1069361613.db2.gz CCEDSVIKINAOJB-QGZVFWFLSA-N 0 1 455.898 4.278 20 5 JIBDMN COc1cc(CNCc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)ccc1OCC(=O)N(C)C ZINC001322600317 1067305081 /nfs/dbraw/zinc/30/50/81/1067305081.db2.gz IYKMZHQESPBHNK-UHFFFAOYSA-N 0 1 473.913 4.274 20 5 JIBDMN O=[N+]([O-])c1cc(F)c(Oc2ccnc(Cl)c2)cc1N1CCN2C[C@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164867472 721088581 /nfs/dbraw/zinc/08/85/81/721088581.db2.gz YMDILMFIQPGIHL-IEBWSBKVSA-N 0 1 499.930 4.449 20 5 JIBDMN O=[N+]([O-])c1cc(-c2ccc(N3CCC(F)(F)[C@@]4(CCN(Cc5ccccn5)C4)C3)nn2)ccc1F ZINC001164913826 721731383 /nfs/dbraw/zinc/73/13/83/721731383.db2.gz YNZLKWXIHFYDFM-HSZRJFAPSA-N 0 1 484.482 4.324 20 5 JIBDMN COc1cccc(OC)c1CN1CCC(N(C)c2ccc(-c3ccc([N+](=O)[O-])cc3)nn2)CC1 ZINC001165023139 721843548 /nfs/dbraw/zinc/84/35/48/721843548.db2.gz XRRORDHSILSXPM-UHFFFAOYSA-N 0 1 463.538 4.170 20 5 JIBDMN Cc1ccc(CN2CCOC3(CCN(c4ccc(-c5ccc(F)c([N+](=O)[O-])c5)nn4)CC3)C2)cc1 ZINC001164938650 721932614 /nfs/dbraw/zinc/93/26/14/721932614.db2.gz CTEPMBNOYKEIFK-UHFFFAOYSA-N 0 1 477.540 4.371 20 5 JIBDMN O=[N+]([O-])c1ccccc1OCc1cc2ccccc2nc1N1C[C@H]2CN(CC3CC3)C[C@@H](C1)O2 ZINC001164968197 722077861 /nfs/dbraw/zinc/07/78/61/722077861.db2.gz VQNDYFXCIZNVAR-SZPZYZBQSA-N 0 1 460.534 4.021 20 5 JIBDMN COc1ccc(C(NS(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])c2ccc(OC)cc2)cc1 ZINC001318009186 1066849641 /nfs/dbraw/zinc/84/96/41/1066849641.db2.gz KUJCHCFNXGLPBH-UHFFFAOYSA-N 0 1 462.911 4.333 20 5 JIBDMN Cc1cc(C(=O)N2CCC[C@@H]2C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2)ccc1[N+](=O)[O-] ZINC001318230561 1066974230 /nfs/dbraw/zinc/97/42/30/1066974230.db2.gz ZXEULKJWDJHCMI-HSZRJFAPSA-N 0 1 490.564 4.009 20 5 JIBDMN CC(C)(C(=O)Nc1ccc(NC(=O)CN2CCCCCC2)cc1)c1ccc([N+](=O)[O-])cc1F ZINC001354134835 1068921322 /nfs/dbraw/zinc/92/13/22/1068921322.db2.gz XIJOQJFUYWOFAD-UHFFFAOYSA-N 0 1 456.518 4.465 20 5 JIBDMN O=[N+]([O-])c1ccc2nc(Cl)nc(N3CCC4(CC3)CN(Cc3cccs3)CCO4)c2c1 ZINC001164694994 719890040 /nfs/dbraw/zinc/89/00/40/719890040.db2.gz IXPWLISMIZHEDQ-UHFFFAOYSA-N 0 1 459.959 4.124 20 5 JIBDMN O=[N+]([O-])c1cc(F)c(Oc2ccnc(Cl)c2)cc1N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1 ZINC001164867476 721088880 /nfs/dbraw/zinc/08/88/80/721088880.db2.gz YMDILMFIQPGIHL-PKOBYXMFSA-N 0 1 499.930 4.449 20 5 JIBDMN CN(Cc1cccnc1)[C@@H]1CN(c2cc(Cl)nc3ccc([N+](=O)[O-])cc32)[C@H]2CCCO[C@@H]12 ZINC001164808854 721579311 /nfs/dbraw/zinc/57/93/11/721579311.db2.gz QWBRQUIRAJPLRH-XKCSPQBFSA-N 0 1 453.930 4.060 20 5 JIBDMN CN(Cc1cccnc1)[C@@H]1CN(c2cc(Cl)nc3ccc([N+](=O)[O-])cc32)[C@@H]2CCCO[C@H]12 ZINC001164808850 721579533 /nfs/dbraw/zinc/57/95/33/721579533.db2.gz QWBRQUIRAJPLRH-LSWJPFSZSA-N 0 1 453.930 4.060 20 5 JIBDMN CSC(C)(C)Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(CCc2cccs2)CC1 ZINC001316364073 1066101717 /nfs/dbraw/zinc/10/17/17/1066101717.db2.gz FAGJDRWRESXWTN-UHFFFAOYSA-N 0 1 486.667 4.421 20 5 JIBDMN Cc1ccc(CN2CCCN(C(=O)c3cc(OCC(F)(F)F)ccc3[N+](=O)[O-])CC2)cc1 ZINC001321709286 1067202357 /nfs/dbraw/zinc/20/23/57/1067202357.db2.gz XGLQAJABTXLRSF-UHFFFAOYSA-N 0 1 451.445 4.192 20 5 JIBDMN 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O=[N+]([O-])c1ccc(C(F)(F)N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc1Cl ZINC001164695337 719889071 /nfs/dbraw/zinc/88/90/71/719889071.db2.gz OLDBTTPQQVWCOB-UHFFFAOYSA-N 0 1 458.918 4.121 20 5 JIBDMN CN1CCN(C[C@@H]2CCC[C@@]3(CCN(c4ccc5ccc6ccc(Cl)nc6c5n4)C3)O2)CC1 ZINC001164883876 721414305 /nfs/dbraw/zinc/41/43/05/721414305.db2.gz CEJHXDNHUPKADI-LVXARBLLSA-N 0 1 466.029 4.202 20 5 JIBDMN Cc1ccc(-c2ccc(N3CCC(F)(F)[C@@]4(CCN(Cc5ccccn5)C4)C3)nn2)cc1[N+](=O)[O-] ZINC001164905719 721718177 /nfs/dbraw/zinc/71/81/77/721718177.db2.gz IXKAJVJFYXDOEL-XMMPIXPASA-N 0 1 480.519 4.493 20 5 JIBDMN COc1cccc(OC)c1CN1CCC(N(C)c2nc(Cl)c(Cl)cc2[N+](=O)[O-])CC1 ZINC001165021341 721839530 /nfs/dbraw/zinc/83/95/30/721839530.db2.gz LSVIYODLJVWEOV-UHFFFAOYSA-N 0 1 455.342 4.415 20 5 JIBDMN COc1ccc(C[C@@H](C)N(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1 ZINC001338124372 1066532559 /nfs/dbraw/zinc/53/25/59/1066532559.db2.gz KMCCPENFXRCIGO-GOSISDBHSA-N 0 1 497.573 4.416 20 5 JIBDMN 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O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)c1 ZINC001164908373 721696331 /nfs/dbraw/zinc/69/63/31/721696331.db2.gz YOMUIVHCSGLXLY-SFHVURJKSA-N 0 1 473.858 4.321 20 5 JIBDMN Cc1ccc(-c2nc3sccc3c(N3CCCC34CCN(CC(=O)N(C)C)CC4)n2)cc1[N+](=O)[O-] ZINC001165009263 721745399 /nfs/dbraw/zinc/74/53/99/721745399.db2.gz ANTLUDYGBDKKPU-UHFFFAOYSA-N 0 1 494.621 4.098 20 5 JIBDMN O=[N+]([O-])c1cc(-c2ccc(N3CCC4(CC3)CN(Cc3cccs3)CCO4)nn2)ccc1F ZINC001164707318 719905197 /nfs/dbraw/zinc/90/51/97/719905197.db2.gz PGAIPKJFTSCQNF-UHFFFAOYSA-N 0 1 469.542 4.124 20 5 JIBDMN CN(C)C(=O)CN1CCC2(CCCN2c2cc(Oc3ccnc(Cl)c3)c(F)cc2[N+](=O)[O-])CC1 ZINC001165011167 721737873 /nfs/dbraw/zinc/73/78/73/721737873.db2.gz OJNDPRIUKJULMG-UHFFFAOYSA-N 0 1 491.951 4.098 20 5 JIBDMN COc1cccc(OC)c1CN1CCC(N(C)c2cc([N+](=O)[O-])cc3c(Cl)ncnc32)CC1 ZINC001165029770 721845015 /nfs/dbraw/zinc/84/50/15/721845015.db2.gz BXVAIETUVGZXLJ-UHFFFAOYSA-N 0 1 471.945 4.309 20 5 JIBDMN 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CCOc1cc(C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2)c([N+](=O)[O-])cc1OC ZINC001325992182 1066278622 /nfs/dbraw/zinc/27/86/22/1066278622.db2.gz NIUDMZXNZJSHJD-UHFFFAOYSA-N 0 1 453.499 4.117 20 5 JIBDMN O=C(CCN1CCOCC1)Nc1cccc(CNCc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)c1 ZINC001318367969 1067033134 /nfs/dbraw/zinc/03/31/34/1067033134.db2.gz OYAUTIBIYMOIEB-UHFFFAOYSA-N 0 1 498.967 4.459 20 5 JIBDMN CC(C)(C)N1CC[C@](F)(C(=O)Oc2ccc3c(c2)oc(=O)cc3-c2ccc([N+](=O)[O-])cc2)C1 ZINC001355335596 1067423131 /nfs/dbraw/zinc/42/31/31/1067423131.db2.gz PTOVYLDEPREQFH-XMMPIXPASA-N 0 1 454.454 4.486 20 5 JIBDMN C[C@H](Sc1nc(-c2ccc(Br)cc2)n[nH]1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000849201085 1068956225 /nfs/dbraw/zinc/95/62/25/1068956225.db2.gz GDPWTENFGYQYAY-VIFPVBQESA-N 0 1 466.292 4.401 20 5 JIBDMN CN(C)CCN(CC(=O)N(C)C)C(=O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34 ZINC001300585135 1069130363 /nfs/dbraw/zinc/13/03/63/1069130363.db2.gz NFJCPJFLNXQBLR-UHFFFAOYSA-N 0 1 457.574 4.025 20 5 JIBDMN O=[N+]([O-])c1cc(C(F)(F)N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)cnc1Cl ZINC001164907466 721584898 /nfs/dbraw/zinc/58/48/98/721584898.db2.gz TZEOTKWSPQOKPB-SFHVURJKSA-N 0 1 473.858 4.321 20 5 JIBDMN