smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(=O)OCCN(Cc1ccccc1)/N=N/c1cc(-c2c(N)nc(N)[nH+]c2CC)ccc1Cl ZINC000013863485 563003451 /nfs/dbraw/zinc/00/34/51/563003451.db2.gz MQOLFQNBFNLFFJ-NVQSTNCTSA-N 1 0 481.988 4.978 1 10 JJCFRO COc1cccc2c1ccc1nc3cccc(C(=O)N[C@H](Cc4ccccc4)C[NH+](C)C)c3nc12 ZINC000027848872 563051901 /nfs/dbraw/zinc/05/19/01/563051901.db2.gz XWLCBKRGWKZJHT-HXUWFJFHSA-N 1 0 464.569 4.848 1 10 JJCFRO O[C@H](C[NH2+]CCc1ccc(Cl)cc1)COc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000045484635 563195342 /nfs/dbraw/zinc/19/53/42/563195342.db2.gz VTNXMPOTIWQQSZ-RUZDIDTESA-N 1 0 451.010 4.865 1 10 JJCFRO C[NH+](C)CCNC(=O)c1cc2cc(OCc3ccccc3)ccc2c2nc3ccccc3nc12 ZINC000013586918 562976827 /nfs/dbraw/zinc/97/68/27/562976827.db2.gz CBWDCESFDRAPDX-UHFFFAOYSA-N 1 0 450.542 4.807 1 10 JJCFRO CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CCCO)c2nc3ccccc3nc21 ZINC000013822027 562997809 /nfs/dbraw/zinc/99/78/09/562997809.db2.gz SIKNXZKOTNWDHU-UHFFFAOYSA-N 1 0 454.598 4.599 1 10 JJCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(OC)cc2)c1 ZINC000013863489 563003469 /nfs/dbraw/zinc/00/34/69/563003469.db2.gz AEGAAJWWFHYDIH-NVQSTNCTSA-N 1 0 497.987 4.596 1 10 JJCFRO Cc1c2cccc3c2n(c1-c1ccc(O)c(O)c1)C[C@@H](CC[NH+]1CCN(c2cc(C)ccn2)CC1)O3 ZINC000026469675 563027921 /nfs/dbraw/zinc/02/79/21/563027921.db2.gz RCVLKQGNIYPKGH-JOCHJYFZSA-N 1 0 484.600 4.705 1 10 JJCFRO O=C(Cc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)OCc1c(F)c(F)c(F)c(F)c1F ZINC000026501599 563029126 /nfs/dbraw/zinc/02/91/26/563029126.db2.gz DCMKASUHEDBMJM-UHFFFAOYSA-N 1 0 498.492 4.565 1 10 JJCFRO O=C(NCc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)c1cccc(C(F)(F)F)c1 ZINC000028764443 563078621 /nfs/dbraw/zinc/07/86/21/563078621.db2.gz SLROSZJVWNFYCV-UHFFFAOYSA-N 1 0 461.528 4.533 1 10 JJCFRO Cc1ccc(N2CC[N@H+](C[C@H](O)COc3ccc4c(c3)CCCN4Cc3ccccc3)[C@H](C)C2)cc1 ZINC000040380555 563137684 /nfs/dbraw/zinc/13/76/84/563137684.db2.gz VNQBAVZVWMUZHC-IRPSRAIASA-N 1 0 485.672 4.898 1 10 JJCFRO Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)CC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000026161258 563022816 /nfs/dbraw/zinc/02/28/16/563022816.db2.gz YVBOVKRVGQVTIS-VWLOTQADSA-N 1 0 456.030 4.614 1 10 JJCFRO O=C1/C(=C\c2cccnc2)c2ccccc2N1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000028233043 563058362 /nfs/dbraw/zinc/05/83/62/563058362.db2.gz FYSWFXXEYMAVNL-BWAHOGKJSA-N 1 0 458.993 4.835 1 10 JJCFRO O=C(c1cccc2c(NCCc3c[nH]c4ccccc34)c3ccccc3[nH+]c12)N1CCOCC1 ZINC000028570083 563070562 /nfs/dbraw/zinc/07/05/62/563070562.db2.gz BHXGDHJACHVGRB-UHFFFAOYSA-N 1 0 450.542 4.996 1 10 JJCFRO CCOC(=O)N1CCN(CCCNc2c3ccc(Cl)cc3[nH+]c3ccc(OC)cc32)CC1 ZINC000045338125 563190742 /nfs/dbraw/zinc/19/07/42/563190742.db2.gz LPAWGTHBIATNSJ-UHFFFAOYSA-N 1 0 456.974 4.626 1 10 JJCFRO CN(CC[NH+](C)C)c1ccc2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2n1 ZINC000013671941 562982592 /nfs/dbraw/zinc/98/25/92/562982592.db2.gz ZEWDAMHLQDFCAZ-AWNIVKPZSA-N 1 0 458.484 4.783 1 10 JJCFRO COc1ccc(N2CC[NH+](CCCC(=O)NC3c4ccccc4C=Cc4ccccc43)CC2)cc1OC ZINC000013820582 562997473 /nfs/dbraw/zinc/99/74/73/562997473.db2.gz PTPNGCDPSAZSBS-UHFFFAOYSA-N 1 0 497.639 4.996 1 10 JJCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc(C)c2)c1 ZINC000013863509 563003482 /nfs/dbraw/zinc/00/34/82/563003482.db2.gz VNNVOYRMHLWWGK-NVQSTNCTSA-N 1 0 481.988 4.896 1 10 JJCFRO Cc1cc(OCCc2ccc(C[NH3+])c(O)c2)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000013864356 563003908 /nfs/dbraw/zinc/00/39/08/563003908.db2.gz FBLLAAXXQPYNPP-UHFFFAOYSA-N 1 0 482.385 4.855 1 10 JJCFRO Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)CC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000026161265 563022775 /nfs/dbraw/zinc/02/27/75/563022775.db2.gz YVBOVKRVGQVTIS-RUZDIDTESA-N 1 0 456.030 4.614 1 10 JJCFRO Nc1ccc(OCCC[NH+]2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000040504822 563144807 /nfs/dbraw/zinc/14/48/07/563144807.db2.gz JCIHUQIOLXUXJC-UHFFFAOYSA-N 1 0 452.545 4.964 1 10 JJCFRO COc1ccc(C[NH+]2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(O)c1 ZINC000045227119 563179952 /nfs/dbraw/zinc/17/99/52/563179952.db2.gz YYCMYUPKZPNVMF-UHFFFAOYSA-N 1 0 468.544 4.603 1 10 JJCFRO COc1ccc(C[N@@H+]2CCC[C@@H](N3CC4(OC3=O)c3ccccc3-c3ccccc34)C2)c(O)c1 ZINC000045335359 563190030 /nfs/dbraw/zinc/19/00/30/563190030.db2.gz BSCQMZBETWLNRD-HXUWFJFHSA-N 1 0 456.542 4.742 1 10 JJCFRO O[C@@H](C[NH2+]CCc1ccc(Cl)cc1)COc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000045484640 563195376 /nfs/dbraw/zinc/19/53/76/563195376.db2.gz VTNXMPOTIWQQSZ-VWLOTQADSA-N 1 0 451.010 4.865 1 10 JJCFRO COc1ccc(O)c(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2cccc(F)c2)[C@@H]3OC)c1 ZINC000011872815 562957867 /nfs/dbraw/zinc/95/78/67/562957867.db2.gz LLNYGEOPRZMDPU-SXOMAYOGSA-N 1 0 490.575 4.573 1 10 JJCFRO Cc1cc(N2CCC[NH2+]CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 ZINC000013671961 562982655 /nfs/dbraw/zinc/98/26/55/562982655.db2.gz RFQAEWCPAAHVMT-BJMVGYQFSA-N 1 0 470.495 4.893 1 10 JJCFRO CCn1c(/C=C/C=C2/N(CC(=O)N(C)C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc21 ZINC000013822039 562997864 /nfs/dbraw/zinc/99/78/64/562997864.db2.gz GHOIHRCSBDTFBQ-UHFFFAOYSA-N 1 0 495.651 4.695 1 10 JJCFRO [NH3+]CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026849214 563037200 /nfs/dbraw/zinc/03/72/00/563037200.db2.gz FSWJUUCQYYJFIJ-UHFFFAOYSA-N 1 0 479.562 4.911 1 10 JJCFRO COc1ccc(C[N@@H+]2CC[C@@H](CN3CC4(OC3=O)c3ccccc3-c3ccccc34)C2)c(O)c1 ZINC000045189403 563175204 /nfs/dbraw/zinc/17/52/04/563175204.db2.gz GOORTEMYJHGXHT-LJQANCHMSA-N 1 0 456.542 4.599 1 10 JJCFRO C[NH+]1CCN(c2ccc(CNc3ccc4ncc(-c5ccc(OC(F)(F)F)cc5)n4n3)cc2)CC1 ZINC000045192976 563176514 /nfs/dbraw/zinc/17/65/14/563176514.db2.gz KZFDCZRBONTTAL-UHFFFAOYSA-N 1 0 482.510 4.659 1 10 JJCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(N=NN(CCOC(C)=O)Cc2ccccc2)c1 ZINC000263620943 581093301 /nfs/dbraw/zinc/09/33/01/581093301.db2.gz QKBISNUGIKKCIM-UHFFFAOYSA-N 1 0 467.961 4.588 1 10 in-vitro JJCFRO COc1c(Cl)cc(N2CC[NH+](CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1Cl ZINC000013582432 562975918 /nfs/dbraw/zinc/97/59/18/562975918.db2.gz LIIZQDKCZCZHLB-UHFFFAOYSA-N 1 0 475.420 4.727 1 10 JJCFRO Nc1ccc(NC[C@@H](O)CN2CC[NH+](CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022941103 563019799 /nfs/dbraw/zinc/01/97/99/563019799.db2.gz INUOCFOJUUCTSN-MUUNZHRXSA-N 1 0 494.630 4.550 1 10 JJCFRO COC(=O)Nc1ccc2c(c1)[nH+]c1c(C)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000026838869 563036717 /nfs/dbraw/zinc/03/67/17/563036717.db2.gz NOLGVHQDVUXASK-UHFFFAOYSA-N 1 0 480.546 4.998 1 10 JJCFRO Cc1ccc(N2CC[N@H+](C[C@@H](O)COc3ccc4c(c3)CCCN4Cc3ccccc3)[C@H](C)C2)cc1 ZINC000058536429 563206921 /nfs/dbraw/zinc/20/69/21/563206921.db2.gz VNQBAVZVWMUZHC-VAVYLYDRSA-N 1 0 485.672 4.898 1 10 JJCFRO CCCCCCOC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1cc[nH+]c(N)c1)C(=O)c1ccccc1C2=O ZINC000085592703 291541338 /nfs/dbraw/zinc/54/13/38/291541338.db2.gz KEGWYDDLKGMTJV-DDNFDBJVSA-N 1 0 476.573 4.643 1 10 biogenic,in-vitro JJCFRO Cc1cc(N2CC[NH2+]CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 ZINC000013671959 562982597 /nfs/dbraw/zinc/98/25/97/562982597.db2.gz FXDDFPUEYPXKQX-RUDMXATFSA-N 1 0 456.468 4.503 1 10 JJCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2C)c1 ZINC000013863507 563003464 /nfs/dbraw/zinc/00/34/64/563003464.db2.gz QIGDCGPOOCFANG-NVQSTNCTSA-N 1 0 481.988 4.896 1 10 JJCFRO CC[NH+](CC)CCOc1c2ccccc2c2oc3c(c2c1C(=O)OC)C(=O)c1ccccc1C3=O ZINC000028568060 563069918 /nfs/dbraw/zinc/06/99/18/563069918.db2.gz OHYFDYUPUPHUDP-UHFFFAOYSA-N 1 0 471.509 4.869 1 10 JJCFRO COc1ccc(C[N@@H+]2CC[C@H](CN3CC4(OC3=O)c3ccccc3-c3ccccc34)C2)c(O)c1 ZINC000045189400 563175213 /nfs/dbraw/zinc/17/52/13/563175213.db2.gz GOORTEMYJHGXHT-IBGZPJMESA-N 1 0 456.542 4.599 1 10 JJCFRO Cc1c2cccc3c2n(c1-c1ccc(O)c(O)c1)C[C@H](CC[NH+]1CCN(c2cc(C)ccn2)CC1)O3 ZINC000026469682 563027933 /nfs/dbraw/zinc/02/79/33/563027933.db2.gz RCVLKQGNIYPKGH-QFIPXVFZSA-N 1 0 484.600 4.705 1 10 JJCFRO CCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000026840265 563036860 /nfs/dbraw/zinc/03/68/60/563036860.db2.gz MSYVSUCIMCVTDA-UHFFFAOYSA-N 1 0 476.558 4.793 1 10 JJCFRO COc1cc(NS(=O)(=O)CCCC[NH3+])ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc21 ZINC000026847748 563037169 /nfs/dbraw/zinc/03/71/69/563037169.db2.gz WFXSKYHLAJCBPD-UHFFFAOYSA-N 1 0 495.561 4.529 1 10 JJCFRO O=C1/C(=C/c2cccnc2)c2ccccc2N1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000028234662 563058394 /nfs/dbraw/zinc/05/83/94/563058394.db2.gz FYSWFXXEYMAVNL-XIEYBQDHSA-N 1 0 458.993 4.835 1 10 JJCFRO [NH3+]Cc1cccc(-c2ccc(C(=O)N3N=C(c4cccnc4)C[C@@H]3c3ccccc3O)s2)c1 ZINC000043196060 563168326 /nfs/dbraw/zinc/16/83/26/563168326.db2.gz AWKYBQKEOZWDCM-JOCHJYFZSA-N 1 0 454.555 4.966 1 10 JJCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(-c4ccccc4)cc3)CC2)c(OC)c1 ZINC000045253052 563181986 /nfs/dbraw/zinc/18/19/86/563181986.db2.gz MVSROBKUXHYXAP-UHFFFAOYSA-N 1 0 473.617 4.703 1 10 JJCFRO C[C@H]1C(=O)[C@H](C)[C@@H](c2cc(Br)ccc2O)[NH2+][C@@H]1c1cc(Br)ccc1O ZINC000169356306 569868249 /nfs/dbraw/zinc/86/82/49/569868249.db2.gz OABITYYYJTZDBK-MKXFUORMSA-N 1 0 469.173 4.850 1 10 JJCFRO CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CC[NH+](Cc1cc(Cl)ccc1O)CC2 ZINC000011973499 562958074 /nfs/dbraw/zinc/95/80/74/562958074.db2.gz ANSXFLLKXANJKX-RPWUZVMVSA-N 1 0 466.965 4.672 1 10 JJCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(C)cc2)c1 ZINC000013863511 563003460 /nfs/dbraw/zinc/00/34/60/563003460.db2.gz KLISWJNSCMENKW-NVQSTNCTSA-N 1 0 481.988 4.896 1 10 JJCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2)c1 ZINC000018068911 563014455 /nfs/dbraw/zinc/01/44/55/563014455.db2.gz QKBISNUGIKKCIM-QVIHXGFCSA-N 1 0 467.961 4.588 1 10 in-vitro JJCFRO O=C(NCc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)c1ccc(C(F)(F)F)cc1 ZINC000028765686 563078714 /nfs/dbraw/zinc/07/87/14/563078714.db2.gz FVNNGQHDWNBIQK-UHFFFAOYSA-N 1 0 461.528 4.533 1 10 JJCFRO CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(NC(=O)OC)ccc21 ZINC000029468762 563104357 /nfs/dbraw/zinc/10/43/57/563104357.db2.gz LGCSJYJOVZAZSE-UHFFFAOYSA-N 1 0 465.535 4.723 1 10 JJCFRO [NH3+]Cc1cccc(-c2ccc(C(=O)N3N=C(c4cccnc4)C[C@H]3c3ccccc3O)s2)c1 ZINC000043196059 563168314 /nfs/dbraw/zinc/16/83/14/563168314.db2.gz AWKYBQKEOZWDCM-QFIPXVFZSA-N 1 0 454.555 4.966 1 10 JJCFRO C[NH+](C)CCNC(=O)c1cc2cc(OC(=O)Nc3ccccc3)ccc2c2nc3ccccc3nc12 ZINC000013586920 562976770 /nfs/dbraw/zinc/97/67/70/562976770.db2.gz BIPDYGUANBSSGX-UHFFFAOYSA-N 1 0 479.540 4.839 1 10 JJCFRO Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000013607750 562979009 /nfs/dbraw/zinc/97/90/09/562979009.db2.gz RKEFNNDFHCTSIV-LJAQVGFWSA-N 1 0 455.602 4.782 1 10 JJCFRO Oc1cccc(N2CCc3cc(O)ccc3[C@H]2c2ccc(N3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000013607752 562979052 /nfs/dbraw/zinc/97/90/52/562979052.db2.gz RKEFNNDFHCTSIV-GDLZYMKVSA-N 1 0 455.602 4.782 1 10 JJCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(F)cc2)c1 ZINC000013863499 563003453 /nfs/dbraw/zinc/00/34/53/563003453.db2.gz RNAPBKRIXYBLAL-NVQSTNCTSA-N 1 0 485.951 4.727 1 10 JJCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2F)c1 ZINC000013863495 563003457 /nfs/dbraw/zinc/00/34/57/563003457.db2.gz BKUKMQLXHBPECK-NVQSTNCTSA-N 1 0 485.951 4.727 1 10 JJCFRO Oc1ccccc1CN(CCC[N@H+](Cc1ccccn1)Cc1ccccc1O)Cc1ccccn1 ZINC000045227113 563179923 /nfs/dbraw/zinc/17/99/23/563179923.db2.gz YEUXNOAMWYQJRM-UHFFFAOYSA-N 1 0 468.601 4.983 1 10 JJCFRO COc1ccc(C[NH+]2CCN(CCO[C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(O)c1 ZINC000045302680 563186549 /nfs/dbraw/zinc/18/65/49/563186549.db2.gz SQXFUONBSABMAQ-MHZLTWQESA-N 1 0 467.009 4.978 1 10 JJCFRO COc1ccc2c(c1)[nH+]c1c(C)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027726498 563050468 /nfs/dbraw/zinc/05/04/68/563050468.db2.gz QEOXLGYHUKMIHK-UHFFFAOYSA-N 1 0 450.564 4.886 1 10 JJCFRO [O-]c1c(C[NH+]2CCCC2)cc(CNc2nnc(Cl)c3ccccc32)cc1C[NH+]1CCCC1 ZINC000027881301 563052740 /nfs/dbraw/zinc/05/27/40/563052740.db2.gz WEUXQWADGJJAEU-UHFFFAOYSA-N 1 0 452.002 4.793 1 10 JJCFRO O[C@@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000040847921 563149459 /nfs/dbraw/zinc/14/94/59/563149459.db2.gz CJPNLBGKNVFQAL-HHHXNRCGSA-N 1 0 492.063 4.855 1 10 JJCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(-c4ccccc4F)cc3)CC2)c(OC)c1 ZINC000045303079 563187139 /nfs/dbraw/zinc/18/71/39/563187139.db2.gz MVRFCJABGVNBIY-UHFFFAOYSA-N 1 0 491.607 4.842 1 10 JJCFRO CCn1c(/C=C/C=C2/N(CCO)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc21 ZINC000013822037 562997813 /nfs/dbraw/zinc/99/78/13/562997813.db2.gz PHPOFBNJQRGRBX-UHFFFAOYSA-N 1 0 454.598 4.599 1 10 JJCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc(F)c2)c1 ZINC000013863497 563003486 /nfs/dbraw/zinc/00/34/86/563003486.db2.gz XIHSMJLUOGBNQP-NVQSTNCTSA-N 1 0 485.951 4.727 1 10 JJCFRO COC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000026939222 563037666 /nfs/dbraw/zinc/03/76/66/563037666.db2.gz KFQCOUJHVVYOEE-UHFFFAOYSA-N 1 0 478.530 4.622 1 10 JJCFRO COc1cccc2c1ccc1nc3cccc(C(=O)N[C@@H](Cc4ccccc4)C[NH+](C)C)c3nc12 ZINC000027848878 563051872 /nfs/dbraw/zinc/05/18/72/563051872.db2.gz XWLCBKRGWKZJHT-FQEVSTJZSA-N 1 0 464.569 4.848 1 10 JJCFRO COC(=O)c1c2c(oc3c2C(=O)c2ccccc2C3=O)c2ccccc2c1OCC[NH+]1CCCC1 ZINC000028567978 563069908 /nfs/dbraw/zinc/06/99/08/563069908.db2.gz MPRJXIBHCLPEPI-UHFFFAOYSA-N 1 0 469.493 4.623 1 10 JJCFRO Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4cc[nH+]cc4)CC3)ccc2Cl)cc1 ZINC000013643355 562980524 /nfs/dbraw/zinc/98/05/24/562980524.db2.gz CVUVHSMJDWAULJ-UHFFFAOYSA-N 1 0 464.997 4.585 1 10 JJCFRO Cc1cccc2c1nc1cc([N+](=O)[O-])ccc1c2Nc1ccc(NS(=O)(=O)CCCC[NH3+])cc1 ZINC000026936030 563037427 /nfs/dbraw/zinc/03/74/27/563037427.db2.gz MCWFSDLZQMDUMC-UHFFFAOYSA-N 1 0 479.562 4.829 1 10 JJCFRO O=S(=O)(Nc1cccc(Oc2ccccc2Cl)c1)N1CCC([NH2+]Cc2ccccc2O)CC1 ZINC000028529787 563068535 /nfs/dbraw/zinc/06/85/35/563068535.db2.gz BROPCELRIQFXIM-UHFFFAOYSA-N 1 0 488.009 4.749 1 10 JJCFRO CN1CCN(C(=O)c2cccc3c(NCCc4c[nH]c5ccccc45)c4ccccc4[nH+]c23)CC1 ZINC000028570992 563070896 /nfs/dbraw/zinc/07/08/96/563070896.db2.gz ACEVHWPJPKVUTO-UHFFFAOYSA-N 1 0 463.585 4.912 1 10 JJCFRO C[N@@H+](CCC(=O)N1CCN(c2ccc3c(c2)OCO3)CC1)CCC1c2ccccc2-c2ccccc21 ZINC000040951911 563159732 /nfs/dbraw/zinc/15/97/32/563159732.db2.gz URNNYCSBJXAUQB-UHFFFAOYSA-N 1 0 483.612 4.588 1 10 JJCFRO C[NH+]1CCN(c2ccc(CNc3ccc4ncc(-c5cccc(OC(F)(F)F)c5)n4n3)cc2)CC1 ZINC000045229212 563180622 /nfs/dbraw/zinc/18/06/22/563180622.db2.gz VKASASQBXALFGN-UHFFFAOYSA-N 1 0 482.510 4.659 1 10 JJCFRO COc1ccc(C[N@@H+]2CCC[C@H](N3CC4(OC3=O)c3ccccc3-c3ccccc34)C2)c(O)c1 ZINC000045335356 563190006 /nfs/dbraw/zinc/19/00/06/563190006.db2.gz BSCQMZBETWLNRD-FQEVSTJZSA-N 1 0 456.542 4.742 1 10 JJCFRO CC[NH+]1CCN(c2ccc3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1 ZINC000013671939 562982645 /nfs/dbraw/zinc/98/26/45/562982645.db2.gz VJZDFHCEKLRILF-LFYBBSHMSA-N 1 0 470.495 4.927 1 10 JJCFRO Nc1ccc(NC[C@H](O)CN2CC[NH+](CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022941106 563019835 /nfs/dbraw/zinc/01/98/35/563019835.db2.gz INUOCFOJUUCTSN-NDEPHWFRSA-N 1 0 494.630 4.550 1 10 JJCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(Br)c(N)cc21 ZINC000026940439 563037783 /nfs/dbraw/zinc/03/77/83/563037783.db2.gz SOTQEEKLGXEHOQ-UHFFFAOYSA-N 1 0 487.379 4.856 1 10 JJCFRO C[NH+](C)CCNC(=O)c1cccc2nc3ccc4c(OCc5ccccc5)cccc4c3nc21 ZINC000027861549 563052197 /nfs/dbraw/zinc/05/21/97/563052197.db2.gz QKCJOMCOKABQIO-UHFFFAOYSA-N 1 0 450.542 4.807 1 10 JJCFRO O=C(NCc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)c1ccccc1C(F)(F)F ZINC000028765030 563078560 /nfs/dbraw/zinc/07/85/60/563078560.db2.gz PEQGTNYPWPTSJE-UHFFFAOYSA-N 1 0 461.528 4.533 1 10 JJCFRO O[C@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000040847923 563149428 /nfs/dbraw/zinc/14/94/28/563149428.db2.gz CJPNLBGKNVFQAL-MHZLTWQESA-N 1 0 492.063 4.855 1 10 JJCFRO Cc1cc(C[NH+]2CCC(NC(=O)COc3cccc(Cl)c3)CC2)c(C)n1-c1ccccc1 ZINC000040899815 563154538 /nfs/dbraw/zinc/15/45/38/563154538.db2.gz PWKUWNFLEPPUMD-UHFFFAOYSA-N 1 0 451.998 4.907 1 10 JJCFRO CN(C)c1ccc(C[NH+]2CCC(NC(=O)c3ccc(-c4ccc(N(C)C)cc4)s3)CC2)cc1 ZINC000045201829 563178430 /nfs/dbraw/zinc/17/84/30/563178430.db2.gz LJSZDABHPXVBKX-UHFFFAOYSA-N 1 0 462.663 4.942 1 10 JJCFRO COc1ccc(C[NH+]2CCN(CCO[C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(O)c1 ZINC000045302681 563186575 /nfs/dbraw/zinc/18/65/75/563186575.db2.gz SQXFUONBSABMAQ-HHHXNRCGSA-N 1 0 467.009 4.978 1 10 JJCFRO