smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1C[NH+](Cc2nc3ccccc3c3ccccc32)C[C@@H](C)O1 ZINC000023805202 182368900 /nfs/dbraw/zinc/36/89/00/182368900.db2.gz NJQQNMMGSSCMOF-HUUCEWRRSA-N 1 0 306.409 3.997 50 5 DHBARO CCC(=O)OC[C@@H](SCC[N+](C)(CC)CC)c1ccccc1 ZINC000002156500 563301072 /nfs/dbraw/zinc/30/10/72/563301072.db2.gz XYSZUJDHLJFBPK-QGZVFWFLSA-N 1 0 324.510 3.901 50 5 DHBARO Cc1ccc(-c2c[nH+]c(NCc3cccc([N+](=O)[O-])c3)n2C)cc1 ZINC000000819112 563721017 /nfs/dbraw/zinc/72/10/17/563721017.db2.gz MUFYQUSLMMUUPZ-UHFFFAOYSA-N 1 0 322.368 3.916 50 5 DHBARO C[C@H]([N@H+](C)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)(C)C ZINC000052557460 563789146 /nfs/dbraw/zinc/78/91/46/563789146.db2.gz LJXRVELSIRSQPV-NSHDSACASA-N 1 0 318.377 3.511 50 5 DHBARO CC[N+]12CCC(CC1)[C@H](C(O)(c1ccccc1)c1ccccc1)C2 ZINC000001243039 563809830 /nfs/dbraw/zinc/80/98/30/563809830.db2.gz NYMHJCJSIZQLDE-JRSYVHTFSA-N 1 0 322.472 3.799 50 5 DHBARO Cc1ccc2oc(C(=O)O[C@@H](C)[C@@H](C)C[N+](C)(C)C)cc2c1 ZINC000001823600 563882181 /nfs/dbraw/zinc/88/21/81/563882181.db2.gz VMZWJCHJSKWMBF-KBPBESRZSA-N 1 0 304.410 3.629 50 5 DHBARO Cc1noc(C)c1CNc1cc(C)[nH+]c2ccc([N+](=O)[O-])cc12 ZINC000097083827 563937762 /nfs/dbraw/zinc/93/77/62/563937762.db2.gz KUTADXKGSOHRSH-UHFFFAOYSA-N 1 0 312.329 3.668 50 5 DHBARO COc1ccc([C@H](C)[NH2+]Cc2ccc([N+](=O)[O-])cc2)cc1F ZINC000040465508 183071668 /nfs/dbraw/zinc/07/16/68/183071668.db2.gz VMVDPFUYVDMNOK-NSHDSACASA-N 1 0 304.321 3.593 50 5 DHBARO Cc1c(C[N@@H+](C)C[C@@H](C)c2nccs2)cccc1[N+](=O)[O-] ZINC000183955406 563796616 /nfs/dbraw/zinc/79/66/16/563796616.db2.gz ZYICEZBHNCGENM-LLVKDONJSA-N 1 0 305.403 3.595 50 5 DHBARO O=[N+]([O-])c1cc(NCc2cn3ccccc3n2)ccc1Cl ZINC000012360589 563723130 /nfs/dbraw/zinc/72/31/30/563723130.db2.gz FHXFVZOMESKKRL-UHFFFAOYSA-N 1 0 302.721 3.508 50 5 DHBARO COc1ccc([C@@H]2CCC[N@@H+]2Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000015300534 563803729 /nfs/dbraw/zinc/80/37/29/563803729.db2.gz ZBCPJIQSBHEQAC-SFHVURJKSA-N 1 0 312.369 3.941 50 5 DHBARO C[N+](C)(C)Cc1c(-c2ccc(Cl)cc2)nc2sccn12 ZINC000013137993 181832557 /nfs/dbraw/zinc/83/25/57/181832557.db2.gz JYHGLHFVHCZRHY-UHFFFAOYSA-N 1 0 306.842 3.922 50 5 DHBARO Cc1[nH]c2ccccc2c1CC[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000019798225 182150855 /nfs/dbraw/zinc/15/08/55/182150855.db2.gz ITHUPKSBMWNRJC-UHFFFAOYSA-N 1 0 309.369 3.717 50 5 DHBARO C[N@+]12CCCC[C@@H]1[C@H](COC(=O)/C=C/c1ccccc1)CCC2 ZINC000253390574 256615871 /nfs/dbraw/zinc/61/58/71/256615871.db2.gz WTBBSBSTSYXEEI-JOZQYUCVSA-N 1 0 314.449 3.652 50 5 DHBARO Cc1ccccc1C(=O)OC[C@@H]1CCC[N@+]2(C)CCCC[C@H]12 ZINC000248072266 563599977 /nfs/dbraw/zinc/59/99/77/563599977.db2.gz ACPFNADODZHAHS-HQRMLTQVSA-N 1 0 302.438 3.561 50 5 DHBARO C[NH+]1CCN(c2ccc3c4[nH]c5ccccc5c4ccc3n2)CC1 ZINC000006730143 563894842 /nfs/dbraw/zinc/89/48/42/563894842.db2.gz JGVGGLUBJHHSRP-UHFFFAOYSA-N 1 0 316.408 3.621 50 5 DHBARO O=[N+]([O-])c1ccc2cnn(C[N@@H+]3CCC[C@@H]4CCCC[C@H]43)c2c1 ZINC000230111309 563941713 /nfs/dbraw/zinc/94/17/13/563941713.db2.gz NUECPAFTWQEIOL-XJKSGUPXSA-N 1 0 314.389 3.557 50 5 DHBARO CCCO[C@H]1CCC[N@H+](Cc2ccc([N+](=O)[O-])c(F)c2)CC1 ZINC000253392840 186303798 /nfs/dbraw/zinc/30/37/98/186303798.db2.gz XKLSIGMASSLLOM-AWEZNQCLSA-N 1 0 310.369 3.515 50 5 DHBARO Cc1cc(OCCCC[NH+]2CCCCCC2)ccc1[N+](=O)[O-] ZINC000002839738 180963013 /nfs/dbraw/zinc/96/30/13/180963013.db2.gz VJMRGGQGSRDUKS-UHFFFAOYSA-N 1 0 306.406 3.938 50 5 DHBARO C[N+](C)(CCOc1ccccc1Br)C1CCCC1 ZINC000095982503 193475711 /nfs/dbraw/zinc/47/57/11/193475711.db2.gz DYGYQWKLEIUFEA-UHFFFAOYSA-N 1 0 313.259 3.847 50 5 DHBARO COc1cccc(C[N@H+](C)[C@@H](C)c2cccc([N+](=O)[O-])c2)c1 ZINC000016419828 182043954 /nfs/dbraw/zinc/04/39/54/182043954.db2.gz OKSBJOKOCKEELE-ZDUSSCGKSA-N 1 0 300.358 3.796 50 5 DHBARO Cc1c2ccccc2oc1C(=O)OCC[N+]1(C)CCCCC1 ZINC000002589846 563310283 /nfs/dbraw/zinc/31/02/83/563310283.db2.gz GIQRIQNVYGEUHE-UHFFFAOYSA-N 1 0 302.394 3.529 50 5 DHBARO O=C(O[C@@H]1C[N+]2(Cc3ccccc3)CCC1CC2)c1ccccc1 ZINC000000552206 563669928 /nfs/dbraw/zinc/66/99/28/563669928.db2.gz LZGYZCVOKCGYCA-AATLZSDMSA-N 1 0 322.428 3.653 50 5 DHBARO CCCC[N@@H+]1CCCn2cccc2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000037522412 563918323 /nfs/dbraw/zinc/91/83/23/563918323.db2.gz BWEHRGOWDLRYBX-GOSISDBHSA-N 1 0 313.401 3.992 50 5 DHBARO CCCC[N@@H+]1CCCn2cccc2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000037522411 563918380 /nfs/dbraw/zinc/91/83/80/563918380.db2.gz BWEHRGOWDLRYBX-SFHVURJKSA-N 1 0 313.401 3.992 50 5 DHBARO Cc1nc(C)c(CC[NH2+][C@@H](C)c2ccc([N+](=O)[O-])cc2)s1 ZINC000095967837 563933150 /nfs/dbraw/zinc/93/31/50/563933150.db2.gz WDLACMLPSFJGJN-JTQLQIEISA-N 1 0 305.403 3.561 50 5 DHBARO CCCC[N@H+](C)CC1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000059394355 563945556 /nfs/dbraw/zinc/94/55/56/563945556.db2.gz IQISAWABUQSGQJ-UHFFFAOYSA-N 1 0 305.422 3.543 50 5 DHBARO CO[C@@H]1[C@H](C)[C@H]([NH2+][C@H](C)c2ccc(C)c([N+](=O)[O-])c2)C1(C)C ZINC000108376879 1023550594 /nfs/dbraw/zinc/55/05/94/1023550594.db2.gz NNVFVYPAFHMBHY-AVRGHOLYSA-N 1 0 306.406 3.613 50 5 DHBARO O=[N+]([O-])c1cc(-c2csc(C3CC[NH2+]CC3)n2)ccc1Cl ZINC000040448108 183068616 /nfs/dbraw/zinc/06/86/16/183068616.db2.gz SVUJNQMXTLRQMS-UHFFFAOYSA-N 1 0 323.805 3.839 50 5 DHBARO COc1ccc([C@@H](C)[NH2+]Cc2ccc([N+](=O)[O-])cc2)cc1F ZINC000040465510 183071661 /nfs/dbraw/zinc/07/16/61/183071661.db2.gz VMVDPFUYVDMNOK-LLVKDONJSA-N 1 0 304.321 3.593 50 5 DHBARO O=[N+]([O-])c1ccccc1/C=C/C[NH2+]CCc1ccccc1F ZINC000058159802 184082326 /nfs/dbraw/zinc/08/23/26/184082326.db2.gz BWNCZCWNVHQHOO-VMPITWQZSA-N 1 0 300.333 3.579 50 5 DHBARO CC[C@@H](C)[C@H](C(=O)OCC[N+](C)(CC)CC)c1ccccc1 ZINC000002041203 563298286 /nfs/dbraw/zinc/29/82/86/563298286.db2.gz UPPMZCXMQRVMME-AEFFLSMTSA-N 1 0 306.470 3.846 50 5 in-man DHBARO COc1ccc([C@@](O)(CC[N+](C)(C)C)C2CCCCC2)cc1 ZINC000000492686 563649994 /nfs/dbraw/zinc/64/99/94/563649994.db2.gz RWDZKOWLMRKYQB-LJQANCHMSA-N 1 0 306.470 3.559 50 5 DHBARO [NH3+]CCCCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004182974 181082342 /nfs/dbraw/zinc/08/23/42/181082342.db2.gz VLLBQXQDULQKHE-UHFFFAOYSA-N 1 0 305.300 3.545 50 5 DHBARO CC(=O)Nc1ccc2nc3c4ccccc4c(=[NH2+])cc-3oc2c1 ZINC000004528647 181120312 /nfs/dbraw/zinc/12/03/12/181120312.db2.gz RBWQBBLNRPWMBM-UHFFFAOYSA-N 1 0 303.321 3.524 50 5 DHBARO COc1ccccc1[C@@H](C)[N@H+](C)Cc1ccc([N+](=O)[O-])cc1 ZINC000026334789 182437959 /nfs/dbraw/zinc/43/79/59/182437959.db2.gz UALYBEVDJXKBEO-CYBMUJFWSA-N 1 0 300.358 3.796 50 5 DHBARO CC[C@@H](C)[C@@H](C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1 ZINC000000394465 563249970 /nfs/dbraw/zinc/24/99/70/563249970.db2.gz WSWDKMFWJOALEW-CRAIPNDOSA-N 1 0 304.454 3.598 50 5 in-man DHBARO COc1cccc([C@H]2CCC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000010225763 563958319 /nfs/dbraw/zinc/95/83/19/563958319.db2.gz WCBVLVYYXVGDGR-GOSISDBHSA-N 1 0 312.369 3.941 50 5 DHBARO CC[C@H](C)[C@@H](C(=O)OCC[N+](C)(CC)CC)c1ccccc1 ZINC000002041206 180907621 /nfs/dbraw/zinc/90/76/21/180907621.db2.gz UPPMZCXMQRVMME-FUHWJXTLSA-N 1 0 306.470 3.846 50 5 in-man DHBARO O=C(O[C@H]1C[N+]2(Cc3ccccc3)CCC1CC2)c1ccccc1 ZINC000000552207 563669910 /nfs/dbraw/zinc/66/99/10/563669910.db2.gz LZGYZCVOKCGYCA-JGBTYHIZSA-N 1 0 322.428 3.653 50 5 DHBARO C[NH+]1CCN(c2nc3cc4ccsc4cc3c3occc32)CC1 ZINC000075250158 563861780 /nfs/dbraw/zinc/86/17/80/563861780.db2.gz PUPUJSADWMTRON-UHFFFAOYSA-N 1 0 323.421 3.948 50 5 DHBARO Cc1ccc(OCCCC[N@H+]2CCC[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000002824007 563940929 /nfs/dbraw/zinc/94/09/29/563940929.db2.gz NDESNAGGEMBXFS-HNNXBMFYSA-N 1 0 306.406 3.794 50 5 DHBARO CNc1ccc(C[NH2+][C@H]2CCCc3ccccc32)cc1[N+](=O)[O-] ZINC000069620309 563953957 /nfs/dbraw/zinc/95/39/57/563953957.db2.gz TVIPLVKWMILXLX-INIZCTEOSA-N 1 0 311.385 3.804 50 5 DHBARO C[C@@H]1c2ccsc2CC[N@H+]1CCOc1cccc([N+](=O)[O-])c1 ZINC000058933167 184132491 /nfs/dbraw/zinc/13/24/91/184132491.db2.gz YHJDKVLSQYANQD-GFCCVEGCSA-N 1 0 318.398 3.654 50 5 DHBARO CC(C)C[C@@H](CNc1ccc([N+](=O)[O-])c2cnccc12)[NH+](C)C ZINC000025057530 563781109 /nfs/dbraw/zinc/78/11/09/563781109.db2.gz WSBUOEZBWZUHJV-ZDUSSCGKSA-N 1 0 316.405 3.531 50 5 DHBARO CC(C)C[C@H](C)[N@H+](C)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000052558196 563788939 /nfs/dbraw/zinc/78/89/39/563788939.db2.gz JEFQLQXNYZMTEV-LBPRGKRZSA-N 1 0 318.377 3.511 50 5 DHBARO O=[N+]([O-])c1ccc(NCc2ccccc2C[NH+]2CCCC2)cc1 ZINC000052722886 563793712 /nfs/dbraw/zinc/79/37/12/563793712.db2.gz TWXUOECWLZZFCT-UHFFFAOYSA-N 1 0 311.385 3.803 50 5 DHBARO CC1=C[C@H](C)C(=O)N(CC[N@+]2(C)C[C@H](C)CC2(C)C)C(C)=C1 ZINC000255982993 563850246 /nfs/dbraw/zinc/85/02/46/563850246.db2.gz KGSJKMLLYXBMPA-VWKPWSFCSA-N 1 0 305.486 3.580 50 5 DHBARO C[N@@+]12CCCC[C@@H]1[C@H](COC(=O)c1ccc(Cl)cc1)CCC2 ZINC000252441410 563914905 /nfs/dbraw/zinc/91/49/05/563914905.db2.gz UHLGCXYOJPRRIZ-VPWXQRGCSA-N 1 0 322.856 3.906 50 5 DHBARO C[NH+](C)[C@H](CNc1cccc(F)c1[N+](=O)[O-])c1cccs1 ZINC000040158243 563951654 /nfs/dbraw/zinc/95/16/54/563951654.db2.gz ATYNLOAONREGHB-GFCCVEGCSA-N 1 0 309.366 3.510 50 5 DHBARO CN1c2ccccc2N(CCCCCC[N+](C)(C)C)/C1=C\N=O ZINC000206265636 563618642 /nfs/dbraw/zinc/61/86/42/563618642.db2.gz MPKDBOGHKOYXKP-SDXDJHTJSA-N 1 0 317.457 3.775 50 5 DHBARO Cc1ccc2oc(C(=O)O[C@@H](C)[C@H](C)C[N+](C)(C)C)cc2c1 ZINC000001823602 563796072 /nfs/dbraw/zinc/79/60/72/563796072.db2.gz VMZWJCHJSKWMBF-KGLIPLIRSA-N 1 0 304.410 3.629 50 5 DHBARO C[C@H](c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)[NH+]1CCCCCC1 ZINC000015376118 563808509 /nfs/dbraw/zinc/80/85/09/563808509.db2.gz CMZBYANEABOECR-GFCCVEGCSA-N 1 0 316.361 3.582 50 5 DHBARO C[NH+](C)CCCn1c2ccccc2c(=O)c2ccc(Cl)cc21 ZINC000096026558 563935191 /nfs/dbraw/zinc/93/51/91/563935191.db2.gz BBUFMDKBPBDZMC-UHFFFAOYSA-N 1 0 314.816 3.760 50 5 DHBARO O=[N+]([O-])c1ccc2c(cnn2C[N@@H+]2CCC[C@H]3CCCC[C@H]32)c1 ZINC000230111292 563941739 /nfs/dbraw/zinc/94/17/39/563941739.db2.gz KRELXNPMDNHUAV-CZUORRHYSA-N 1 0 314.389 3.557 50 5 DHBARO NC(=O)C1CC[NH+](Cc2c3ccccc3cc3ccccc32)CC1 ZINC000004987144 181184850 /nfs/dbraw/zinc/18/48/50/181184850.db2.gz UTGUTCRPOFILGS-UHFFFAOYSA-N 1 0 318.420 3.690 50 5 DHBARO CC[C@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1 ZINC000039979633 183026539 /nfs/dbraw/zinc/02/65/39/183026539.db2.gz RQOCGURHXCRBSM-KRWDZBQOSA-N 1 0 300.358 3.844 50 5 DHBARO O=[N+]([O-])c1cc(C(F)(F)F)ccc1OCC[C@@H]1CCCC[NH2+]1 ZINC000042774262 183306697 /nfs/dbraw/zinc/30/66/97/183306697.db2.gz IWYHDYMSUQNDRC-NSHDSACASA-N 1 0 318.295 3.525 50 5 DHBARO CC[C@H](C)[C@H](C(=O)OCC[N+](C)(CC)CC)c1ccccc1 ZINC000002041204 563298320 /nfs/dbraw/zinc/29/83/20/563298320.db2.gz UPPMZCXMQRVMME-WMZOPIPTSA-N 1 0 306.470 3.846 50 5 in-man DHBARO CCC(=O)OC[C@H](SCC[N+](C)(CC)CC)c1ccccc1 ZINC000002156498 563300989 /nfs/dbraw/zinc/30/09/89/563300989.db2.gz XYSZUJDHLJFBPK-KRWDZBQOSA-N 1 0 324.510 3.901 50 5 DHBARO Cc1cnc(CC[NH2+][C@H](C)c2cccc([N+](=O)[O-])c2C)s1 ZINC000096478446 563484757 /nfs/dbraw/zinc/48/47/57/563484757.db2.gz JUAYQJRODJQIGG-GFCCVEGCSA-N 1 0 305.403 3.561 50 5 DHBARO O=[N+]([O-])c1ccc2c(cnn2C[N@@H+]2CCC[C@@H]3CCCC[C@@H]32)c1 ZINC000048300593 563695761 /nfs/dbraw/zinc/69/57/61/563695761.db2.gz KRELXNPMDNHUAV-BBRMVZONSA-N 1 0 314.389 3.557 50 5 DHBARO O=[N+]([O-])c1cc(C(F)(F)F)ccc1OCC[C@H]1CCCC[NH2+]1 ZINC000042774266 183307024 /nfs/dbraw/zinc/30/70/24/183307024.db2.gz IWYHDYMSUQNDRC-LLVKDONJSA-N 1 0 318.295 3.525 50 5 DHBARO C[N@+]12CCCC[C@@H]1[C@H](COC(=O)c1ccccc1Cl)CCC2 ZINC000252441197 563914897 /nfs/dbraw/zinc/91/48/97/563914897.db2.gz JYPFMETULURRPP-JNAXZKDPSA-N 1 0 322.856 3.906 50 5 DHBARO C[C@@H]1C[C@H](C)C[N@@H+](CCCCOc2ccccc2[N+](=O)[O-])C1 ZINC000002825320 563940839 /nfs/dbraw/zinc/94/08/39/563940839.db2.gz USZVBVQZZIMENQ-GASCZTMLSA-N 1 0 306.406 3.732 50 5 DHBARO Cc1ccc(OCCCC[N@H+]2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000002824005 563940915 /nfs/dbraw/zinc/94/09/15/563940915.db2.gz NDESNAGGEMBXFS-OAHLLOKOSA-N 1 0 306.406 3.794 50 5 DHBARO C[C@H]1C[C@H](C)C[NH+](CCCCOc2ccccc2[N+](=O)[O-])C1 ZINC000002825322 563940950 /nfs/dbraw/zinc/94/09/50/563940950.db2.gz USZVBVQZZIMENQ-GJZGRUSLSA-N 1 0 306.406 3.732 50 5 DHBARO NC(=O)[C@H]1CCC[N@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC000004987353 1024155055 /nfs/dbraw/zinc/15/50/55/1024155055.db2.gz JQTOJLJEIRRHEG-KRWDZBQOSA-N 1 0 318.420 3.690 50 5 DHBARO Cc1noc(C)c1CCC[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1C ZINC000095423664 185361146 /nfs/dbraw/zinc/36/11/46/185361146.db2.gz PDRDIVBRWUYDNI-GFCCVEGCSA-N 1 0 317.389 3.791 50 5 DHBARO C[n+]1c2cc(N)ccc2c2ccc(N)cc2c1-c1ccccc1 ZINC000003861660 181050229 /nfs/dbraw/zinc/05/02/29/181050229.db2.gz MRYUEHRAIMRPNB-UHFFFAOYSA-O 1 0 300.385 3.649 50 5 in-vitro DHBARO O=[N+]([O-])c1ccccc1/C=C/C[NH2+]CCc1cccc(F)c1 ZINC000058160217 184082322 /nfs/dbraw/zinc/08/23/22/184082322.db2.gz SJIQGJSQELNDOU-QPJJXVBHSA-N 1 0 300.333 3.579 50 5 DHBARO Cc1ccccc1C(=O)OC[C@@H]1CCC[N@@+]2(C)CCCC[C@@H]12 ZINC000248072284 563600023 /nfs/dbraw/zinc/60/00/23/563600023.db2.gz ACPFNADODZHAHS-XKGZKEIXSA-N 1 0 302.438 3.561 50 5 DHBARO Cc1c2ccccc2oc1C(=O)OCC(C)(C)C[N+](C)(C)C ZINC000002298449 563925549 /nfs/dbraw/zinc/92/55/49/563925549.db2.gz NPDLGBPRKKYUQC-UHFFFAOYSA-N 1 0 304.410 3.630 50 5 DHBARO C[C@@H]([N@H+](C)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)(C)C ZINC000052557462 563788776 /nfs/dbraw/zinc/78/87/76/563788776.db2.gz LJXRVELSIRSQPV-LLVKDONJSA-N 1 0 318.377 3.511 50 5 DHBARO CC(C)C[C@@H](C)[N@H+](C)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000052558194 563789156 /nfs/dbraw/zinc/78/91/56/563789156.db2.gz JEFQLQXNYZMTEV-GFCCVEGCSA-N 1 0 318.377 3.511 50 5 DHBARO C[C@@H]1C[C@H](C)C[N@@H+](CCCCOc2ccc([N+](=O)[O-])cc2)C1 ZINC000002823168 563866178 /nfs/dbraw/zinc/86/61/78/563866178.db2.gz NDJXZQIFAATGJR-GASCZTMLSA-N 1 0 306.406 3.732 50 5 DHBARO Cc1ccc(OCCC[NH+]2C[C@@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000002822993 563940921 /nfs/dbraw/zinc/94/09/21/563940921.db2.gz XPZZFZKVWWOQPU-GJZGRUSLSA-N 1 0 306.406 3.650 50 5 DHBARO c1ccc2c(c1)c1nc3ccccc3nc1n2CC[NH+]1CCCC1 ZINC000009419985 563955994 /nfs/dbraw/zinc/95/59/94/563955994.db2.gz SUSRGEGKETYYGB-UHFFFAOYSA-N 1 0 316.408 3.834 50 5 DHBARO Cc1nc(CC[NH2+][C@@H](C)c2cccc([N+](=O)[O-])c2C)cs1 ZINC000095419963 185360109 /nfs/dbraw/zinc/36/01/09/185360109.db2.gz DMUBLWOIZMBVLE-NSHDSACASA-N 1 0 305.403 3.561 50 5 DHBARO C[N@H+](CCOc1cccc([N+](=O)[O-])c1)[C@@H]1CCc2ccccc21 ZINC000065479432 184352421 /nfs/dbraw/zinc/35/24/21/184352421.db2.gz SNQDOXFKLWQACZ-GOSISDBHSA-N 1 0 312.369 3.593 50 5 DHBARO C[N+](C)(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn21 ZINC000036108817 563454839 /nfs/dbraw/zinc/45/48/39/563454839.db2.gz SJMSVLPTNVMGAH-UHFFFAOYSA-N 1 0 300.813 3.861 50 5 DHBARO C[N+]1(CCOC(=O)C2(c3ccccc3)CCCC2)CCCCC1 ZINC000000215719 563614572 /nfs/dbraw/zinc/61/45/72/563614572.db2.gz AVDRQNVJGGEISW-UHFFFAOYSA-N 1 0 316.465 3.672 50 5 DHBARO COc1ccc([C@@H]2CCC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000012816944 563837237 /nfs/dbraw/zinc/83/72/37/563837237.db2.gz SBAVLOXIDGTHLC-SFHVURJKSA-N 1 0 312.369 3.941 50 5 DHBARO Cc1ccc2oc(C(=O)O[C@H](C)[C@H](C)C[N+](C)(C)C)cc2c1 ZINC000001823603 563882058 /nfs/dbraw/zinc/88/20/58/563882058.db2.gz VMZWJCHJSKWMBF-ZIAGYGMSSA-N 1 0 304.410 3.629 50 5 DHBARO O=[N+]([O-])c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)o1 ZINC000016310497 1026944221 /nfs/dbraw/zinc/94/42/21/1026944221.db2.gz KAFNFLPRHDVIJJ-UHFFFAOYSA-N 1 0 300.358 3.643 50 5 DHBARO O=[N+]([O-])c1ccccc1/C=C\C[NH2+]CCc1ccccc1F ZINC000098009328 193773439 /nfs/dbraw/zinc/77/34/39/193773439.db2.gz BWNCZCWNVHQHOO-YVMONPNESA-N 1 0 300.333 3.579 50 5 DHBARO C[N@@+]12CCCC[C@@H]1[C@H](COC(=O)c1ccccc1Cl)CCC2 ZINC000252441198 256610603 /nfs/dbraw/zinc/61/06/03/256610603.db2.gz JYPFMETULURRPP-NQYLQCIDSA-N 1 0 322.856 3.906 50 5 DHBARO O=[N+]([O-])c1ccc([C@H]2CSC(NC3CCCCC3)=[NH+]2)cc1 ZINC000003259409 331479350 /nfs/dbraw/zinc/47/93/50/331479350.db2.gz OPNNYNPODPKQEO-CQSZACIVSA-N 1 0 305.403 3.661 50 5 DHBARO CCC[N@H+](Cc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C ZINC000252680258 563611309 /nfs/dbraw/zinc/61/13/09/563611309.db2.gz YCAMYGWYWHIESJ-BRWVUGGUSA-N 1 0 318.417 3.620 50 5 DHBARO O=[N+]([O-])c1ccc2cnn(C[N@@H+]3CCC[C@@H]4CCCC[C@@H]43)c2c1 ZINC000048300572 563695566 /nfs/dbraw/zinc/69/55/66/563695566.db2.gz NUECPAFTWQEIOL-BBRMVZONSA-N 1 0 314.389 3.557 50 5 DHBARO C[C@@H]1C[N@@H+](Cc2nc3ccccc3c3ccccc32)C[C@H](C)O1 ZINC000012569647 563801871 /nfs/dbraw/zinc/80/18/71/563801871.db2.gz NJQQNMMGSSCMOF-GASCZTMLSA-N 1 0 306.409 3.997 50 5 DHBARO CC1=C[C@H](C)C(=O)N(CC[N@+]2(C)C[C@@H](C)CC2(C)C)C(C)=C1 ZINC000255982991 563850251 /nfs/dbraw/zinc/85/02/51/563850251.db2.gz KGSJKMLLYXBMPA-CKJXQJPGSA-N 1 0 305.486 3.580 50 5 DHBARO CC[N+](C)(CC)CCCOC(=O)C1(c2ccccc2)CCCC1 ZINC000001834701 563881949 /nfs/dbraw/zinc/88/19/49/563881949.db2.gz QUWKFMDCZZINFX-UHFFFAOYSA-N 1 0 318.481 3.918 50 5 DHBARO CC[C@H]([NH2+][C@H](C)c1ccc([N+](=O)[O-])cc1)c1c(C)nn(C)c1C ZINC000095968724 563933214 /nfs/dbraw/zinc/93/32/14/563933214.db2.gz DCJOTNWJZYFPSO-BZNIZROVSA-N 1 0 316.405 3.747 50 5 DHBARO C[C@H]([NH2+]Cc1ccc(N)c([N+](=O)[O-])c1)c1cccc(Cl)c1 ZINC000095462177 185370855 /nfs/dbraw/zinc/37/08/55/185370855.db2.gz DWDPAPKCQJQGMK-JTQLQIEISA-N 1 0 305.765 3.681 50 5 DHBARO C[NH+](C)[C@H](CNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000006082714 181311464 /nfs/dbraw/zinc/31/14/64/181311464.db2.gz FBFCAYIVOWOOGJ-MRXNPFEDSA-N 1 0 319.792 3.963 50 5 DHBARO CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)C[N+](C)(C)C)cc1 ZINC000017112796 182075766 /nfs/dbraw/zinc/07/57/66/182075766.db2.gz ZOQHJZQAVQOOPB-QGZVFWFLSA-N 1 0 322.513 3.846 50 5 DHBARO O=[N+]([O-])c1ccc(N2CC[NH+](C3CCCCCCC3)CC2)cc1 ZINC000023282286 134657501 /nfs/dbraw/zinc/65/75/01/134657501.db2.gz AKKHUTNXTZPTPK-UHFFFAOYSA-N 1 0 317.433 3.830 50 5 DHBARO COc1ccc(CCC[N@H+](C)Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000072014225 563417466 /nfs/dbraw/zinc/41/74/66/563417466.db2.gz RUYZTKZVQIFKFP-UHFFFAOYSA-N 1 0 314.385 3.668 50 5 DHBARO CC[C@H]([NH2+][C@@H](C)c1ccc([N+](=O)[O-])cc1)c1c(C)nn(C)c1C ZINC000095968722 563933209 /nfs/dbraw/zinc/93/32/09/563933209.db2.gz DCJOTNWJZYFPSO-ZBEGNZNMSA-N 1 0 316.405 3.747 50 5 DHBARO C[C@@H]1C[C@@H](C)C[NH+](CCCCOc2ccccc2[N+](=O)[O-])C1 ZINC000002825321 563940891 /nfs/dbraw/zinc/94/08/91/563940891.db2.gz USZVBVQZZIMENQ-HUUCEWRRSA-N 1 0 306.406 3.732 50 5 DHBARO NC(=O)[C@@H]1CCC[N@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC000004987357 1024154796 /nfs/dbraw/zinc/15/47/96/1024154796.db2.gz JQTOJLJEIRRHEG-QGZVFWFLSA-N 1 0 318.420 3.690 50 5 DHBARO CC[C@@H](C)[C@@H](C(=O)OCC[N+](C)(CC)CC)c1ccccc1 ZINC000002041205 180907561 /nfs/dbraw/zinc/90/75/61/180907561.db2.gz UPPMZCXMQRVMME-SJLPKXTDSA-N 1 0 306.470 3.846 50 5 in-man DHBARO CC[C@@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1 ZINC000039979635 183026793 /nfs/dbraw/zinc/02/67/93/183026793.db2.gz RQOCGURHXCRBSM-QGZVFWFLSA-N 1 0 300.358 3.844 50 5 DHBARO Cc1ccccc1C(=O)OC[C@@H]1CCC[N@@+]2(C)CCCC[C@H]12 ZINC000248072272 256609334 /nfs/dbraw/zinc/60/93/34/256609334.db2.gz ACPFNADODZHAHS-ILZDJORESA-N 1 0 302.438 3.561 50 5 DHBARO CC[C@H](C)[C@@H](C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1 ZINC000000394466 563249935 /nfs/dbraw/zinc/24/99/35/563249935.db2.gz WSWDKMFWJOALEW-MAUKXSAKSA-N 1 0 304.454 3.598 50 5 in-man DHBARO C[C@H]1C[C@H](C)C[NH+](CCCCOc2ccc([N+](=O)[O-])cc2)C1 ZINC000002823170 563866357 /nfs/dbraw/zinc/86/63/57/563866357.db2.gz NDJXZQIFAATGJR-GJZGRUSLSA-N 1 0 306.406 3.732 50 5 DHBARO CC[C@@H]([NH2+][C@@H](C)c1ccc([N+](=O)[O-])cc1)c1c(C)nn(C)c1C ZINC000095968723 563933093 /nfs/dbraw/zinc/93/30/93/563933093.db2.gz DCJOTNWJZYFPSO-MEDUHNTESA-N 1 0 316.405 3.747 50 5 DHBARO C[C@@H]([NH2+]Cc1ccc(N)c([N+](=O)[O-])c1)c1cccc(Cl)c1 ZINC000095462178 185370850 /nfs/dbraw/zinc/37/08/50/185370850.db2.gz DWDPAPKCQJQGMK-SNVBAGLBSA-N 1 0 305.765 3.681 50 5 DHBARO CO[C@@H]1[C@H](C)[C@@H]([NH2+][C@@H](C)c2ccc(C)c([N+](=O)[O-])c2)C1(C)C ZINC000222154826 201602337 /nfs/dbraw/zinc/60/23/37/201602337.db2.gz NNVFVYPAFHMBHY-NOXHYTERSA-N 1 0 306.406 3.613 50 5 DHBARO O=[N+]([O-])c1ccc([C@@H]2CSC(NC3CCCCC3)=[NH+]2)cc1 ZINC000003259410 331479309 /nfs/dbraw/zinc/47/93/09/331479309.db2.gz OPNNYNPODPKQEO-AWEZNQCLSA-N 1 0 305.403 3.661 50 5 DHBARO CCC[N+](C)(CCC)C[C@H](O)COc1ccc2ccccc2c1 ZINC000001995073 563297453 /nfs/dbraw/zinc/29/74/53/563297453.db2.gz PMMQEZIYHOQAOC-IBGZPJMESA-N 1 0 316.465 3.846 50 5 DHBARO C[C@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)c1ccc(-n2ccnc2)cc1 ZINC000072726206 563527757 /nfs/dbraw/zinc/52/77/57/563527757.db2.gz HQCTYVLCMKBMEX-AWEZNQCLSA-N 1 0 322.368 3.631 50 5 DHBARO O=[N+]([O-])c1ccc2cnn(C[N@@H+]3CCC[C@H]4CCCC[C@@H]43)c2c1 ZINC000048300570 563695810 /nfs/dbraw/zinc/69/58/10/563695810.db2.gz NUECPAFTWQEIOL-CJNGLKHVSA-N 1 0 314.389 3.557 50 5 DHBARO COc1ccc([C@H]2CCC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000012816948 563837544 /nfs/dbraw/zinc/83/75/44/563837544.db2.gz SBAVLOXIDGTHLC-GOSISDBHSA-N 1 0 312.369 3.941 50 5 DHBARO CCC[N@H+](Cc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C ZINC000077321627 563960733 /nfs/dbraw/zinc/96/07/33/563960733.db2.gz YCAMYGWYWHIESJ-BBWFWOEESA-N 1 0 318.417 3.620 50 5 DHBARO C[C@@H](c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)[NH+]1CCCCCC1 ZINC000015376119 182000053 /nfs/dbraw/zinc/00/00/53/182000053.db2.gz CMZBYANEABOECR-LBPRGKRZSA-N 1 0 316.361 3.582 50 5 DHBARO CO[C@@H]1[C@H](C)[C@@H]([NH2+][C@H](C)c2ccc(C)c([N+](=O)[O-])c2)C1(C)C ZINC000241439957 256602551 /nfs/dbraw/zinc/60/25/51/256602551.db2.gz NNVFVYPAFHMBHY-CZPYZCIJSA-N 1 0 306.406 3.613 50 5 DHBARO C[C@@H]([NH2+]Cc1ccccc1[N+](=O)[O-])c1ccc(-n2cccn2)cc1 ZINC000089512284 262524918 /nfs/dbraw/zinc/52/49/18/262524918.db2.gz GPSCICBHWOXREN-CQSZACIVSA-N 1 0 322.368 3.631 50 5 DHBARO CC[C@H](C)[C@H](C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1 ZINC000000394464 563250076 /nfs/dbraw/zinc/25/00/76/563250076.db2.gz WSWDKMFWJOALEW-YJBOKZPZSA-N 1 0 304.454 3.598 50 5 in-man DHBARO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccsc2)c(Cl)c1 ZINC000007525018 563907982 /nfs/dbraw/zinc/90/79/82/563907982.db2.gz IETUVLVZEZDIKL-UHFFFAOYSA-N 1 0 311.794 3.511 50 5 DHBARO CO[C@@H]1[C@H](C)[C@H]([NH2+][C@@H](C)c2ccc(C)c([N+](=O)[O-])c2)C1(C)C ZINC000241439958 563918860 /nfs/dbraw/zinc/91/88/60/563918860.db2.gz NNVFVYPAFHMBHY-GUYJKWIASA-N 1 0 306.406 3.613 50 5 DHBARO Cc1ccc(OCCC[NH+]2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000002822994 563940903 /nfs/dbraw/zinc/94/09/03/563940903.db2.gz XPZZFZKVWWOQPU-HUUCEWRRSA-N 1 0 306.406 3.650 50 5 DHBARO O=[N+]([O-])c1ccccc1C[NH2+]CCc1coc(-c2ccccc2)n1 ZINC000078552466 563961096 /nfs/dbraw/zinc/96/10/96/563961096.db2.gz HXVPWBPANQTEOT-UHFFFAOYSA-N 1 0 323.352 3.582 50 5 DHBARO C[C@H]([NH2+]Cc1ccccc1[N+](=O)[O-])c1ccc(-n2cccn2)cc1 ZINC000089512283 568418209 /nfs/dbraw/zinc/41/82/09/568418209.db2.gz GPSCICBHWOXREN-AWEZNQCLSA-N 1 0 322.368 3.631 50 5 DHBARO CC[N+](CC)(CC)CCOC(=O)c1oc2ccccc2c1C ZINC000005352879 181233784 /nfs/dbraw/zinc/23/37/84/181233784.db2.gz PDULCLCCAFZKCO-UHFFFAOYSA-N 1 0 304.410 3.775 50 5 DHBARO C[NH+](C)[C@@H](CNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000005966381 181302396 /nfs/dbraw/zinc/30/23/96/181302396.db2.gz FBFCAYIVOWOOGJ-INIZCTEOSA-N 1 0 319.792 3.963 50 5 DHBARO C[N@H+](CCOc1cccc([N+](=O)[O-])c1)[C@H]1CCc2ccccc21 ZINC000058575619 184122454 /nfs/dbraw/zinc/12/24/54/184122454.db2.gz SNQDOXFKLWQACZ-SFHVURJKSA-N 1 0 312.369 3.593 50 5 DHBARO CC1(C)CC(NSc2ccccc2[N+](=O)[O-])CC(C)(C)[NH2+]1 ZINC000000307231 563586822 /nfs/dbraw/zinc/58/68/22/563586822.db2.gz NSGSBJUYBXVVDF-UHFFFAOYSA-N 1 0 309.435 3.501 50 5 DHBARO CC1=C[C@H](C)C(=O)N(CC[N@@+]2(C)C[C@@H](C)CC2(C)C)C(C)=C1 ZINC000255982992 563850238 /nfs/dbraw/zinc/85/02/38/563850238.db2.gz KGSJKMLLYXBMPA-QYWGDWMGSA-N 1 0 305.486 3.580 50 5 DHBARO O=[N+]([O-])c1ccccc1N[C@@H](Cc1c[nH]cn1)Cc1ccccc1 ZINC000089830168 563911471 /nfs/dbraw/zinc/91/14/71/563911471.db2.gz FZAYKIZEUDREDX-OAHLLOKOSA-N 1 0 322.368 3.584 50 5 DHBARO O=[N+]([O-])c1ccccc1N[C@H](Cc1c[nH]cn1)Cc1ccccc1 ZINC000089830167 563911524 /nfs/dbraw/zinc/91/15/24/563911524.db2.gz FZAYKIZEUDREDX-HNNXBMFYSA-N 1 0 322.368 3.584 50 5 DHBARO Cc1c([C@@H](C)[NH2+][C@H](CCO)c2ccccc2)cccc1[N+](=O)[O-] ZINC000095968370 563933087 /nfs/dbraw/zinc/93/30/87/563933087.db2.gz PHYUKAGANUGIEZ-RHSMWYFYSA-N 1 0 314.385 3.678 50 5 DHBARO Cc1nc(CC[NH2+][C@H](C)c2cccc([N+](=O)[O-])c2C)cs1 ZINC000095419962 185360241 /nfs/dbraw/zinc/36/02/41/185360241.db2.gz DMUBLWOIZMBVLE-LLVKDONJSA-N 1 0 305.403 3.561 50 5 DHBARO CC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)C[N+](C)(C)C)cc1 ZINC000017112794 182075783 /nfs/dbraw/zinc/07/57/83/182075783.db2.gz ZOQHJZQAVQOOPB-KRWDZBQOSA-N 1 0 322.513 3.846 50 5 DHBARO C[C@H]1C[NH+](Cc2nc3ccccc3c3ccccc32)C[C@H](C)O1 ZINC000023805206 182368755 /nfs/dbraw/zinc/36/87/55/182368755.db2.gz NJQQNMMGSSCMOF-GJZGRUSLSA-N 1 0 306.409 3.997 50 5 DHBARO CC(C)[N@H+](CCc1nccs1)Cc1ccc([N+](=O)[O-])c(F)c1 ZINC000225771348 563938548 /nfs/dbraw/zinc/93/85/48/563938548.db2.gz PERMTPRNRPYQDU-UHFFFAOYSA-N 1 0 323.393 3.644 50 5 DHBARO CCC[N+](C)(CCC)C[C@@H](O)COc1ccc2ccccc2c1 ZINC000001995074 180905339 /nfs/dbraw/zinc/90/53/39/180905339.db2.gz PMMQEZIYHOQAOC-LJQANCHMSA-N 1 0 316.465 3.846 50 5 DHBARO Cc1nc(C)c(CC[NH2+][C@H](C)c2ccc([N+](=O)[O-])cc2)s1 ZINC000095967838 193465243 /nfs/dbraw/zinc/46/52/43/193465243.db2.gz WDLACMLPSFJGJN-SNVBAGLBSA-N 1 0 305.403 3.561 50 5 DHBARO Cc1ccc2oc(C(=O)OCC(C)(C)C[N+](C)(C)C)cc2c1 ZINC000001834794 563881951 /nfs/dbraw/zinc/88/19/51/563881951.db2.gz FTUVEGJFKBYQKW-UHFFFAOYSA-N 1 0 304.410 3.630 50 5 DHBARO Cc1c([C@H](C)[NH2+][C@H](CCO)c2ccccc2)cccc1[N+](=O)[O-] ZINC000095968371 563933113 /nfs/dbraw/zinc/93/31/13/563933113.db2.gz PHYUKAGANUGIEZ-WMLDXEAASA-N 1 0 314.385 3.678 50 5 DHBARO C[NH+](C)[C@@H](CNc1cccc(F)c1[N+](=O)[O-])c1cccs1 ZINC000040158242 563951711 /nfs/dbraw/zinc/95/17/11/563951711.db2.gz ATYNLOAONREGHB-LBPRGKRZSA-N 1 0 309.366 3.510 50 5 DHBARO COc1ccc([C@](O)(CC[N+](C)(C)C)C2CCCCC2)cc1 ZINC000000492685 180806717 /nfs/dbraw/zinc/80/67/17/180806717.db2.gz RWDZKOWLMRKYQB-IBGZPJMESA-N 1 0 306.470 3.559 50 5 DHBARO O=[N+]([O-])c1cccc(-n2c(-c3ccccc3)c[n+]3ccccc23)c1 ZINC000000984060 180839315 /nfs/dbraw/zinc/83/93/15/180839315.db2.gz RGOFDRNWQBFTAD-UHFFFAOYSA-N 1 0 316.340 3.791 50 5 DHBARO CC[N+](C)(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1 ZINC000020230064 182199463 /nfs/dbraw/zinc/19/94/63/182199463.db2.gz MALVIEOGKXUMBJ-UHFFFAOYSA-N 1 0 318.872 3.838 50 5 DHBARO Cn1c(-c2ccccc2)c[nH+]c1NCc1cccc([N+](=O)[O-])c1 ZINC000000819074 563720427 /nfs/dbraw/zinc/72/04/27/563720427.db2.gz XTHWEXQZBXVZQS-UHFFFAOYSA-N 1 0 308.341 3.607 50 5 DHBARO C[C@@H]1C[C@@H](C)C[NH+](CCCCOc2ccc([N+](=O)[O-])cc2)C1 ZINC000002823169 180961726 /nfs/dbraw/zinc/96/17/26/180961726.db2.gz NDJXZQIFAATGJR-HUUCEWRRSA-N 1 0 306.406 3.732 50 5 DHBARO Cc1cnc(CC[NH2+][C@@H](C)c2cccc([N+](=O)[O-])c2C)s1 ZINC000096478444 563484349 /nfs/dbraw/zinc/48/43/49/563484349.db2.gz JUAYQJRODJQIGG-LBPRGKRZSA-N 1 0 305.403 3.561 50 5 DHBARO C[C@@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)c1ccc(-n2ccnc2)cc1 ZINC000072726207 563527664 /nfs/dbraw/zinc/52/76/64/563527664.db2.gz HQCTYVLCMKBMEX-CQSZACIVSA-N 1 0 322.368 3.631 50 5 DHBARO O=[N+]([O-])c1ccc2c(cnn2C[N@@H+]2CCC[C@H]3CCCC[C@@H]32)c1 ZINC000048300591 563695794 /nfs/dbraw/zinc/69/57/94/563695794.db2.gz KRELXNPMDNHUAV-CJNGLKHVSA-N 1 0 314.389 3.557 50 5 DHBARO COc1ccc([C@H]2CCC[N@@H+]2Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000015300535 563803664 /nfs/dbraw/zinc/80/36/64/563803664.db2.gz ZBCPJIQSBHEQAC-GOSISDBHSA-N 1 0 312.369 3.941 50 5 DHBARO CN1c2ccccc2N(CCCCCC[N+](C)(C)C)/C1=C/N=O ZINC000208027041 563916093 /nfs/dbraw/zinc/91/60/93/563916093.db2.gz MPKDBOGHKOYXKP-OBGWFSINSA-N 1 0 317.457 3.775 50 5 DHBARO O=[N+]([O-])c1ccc2cnn(C[N@@H+]3CCC[C@H]4CCCC[C@H]43)c2c1 ZINC000230111315 563941758 /nfs/dbraw/zinc/94/17/58/563941758.db2.gz NUECPAFTWQEIOL-CZUORRHYSA-N 1 0 314.389 3.557 50 5 DHBARO O=[N+]([O-])c1ccc2c(cnn2C[N@@H+]2CCC[C@@H]3CCCC[C@H]32)c1 ZINC000058594977 563944574 /nfs/dbraw/zinc/94/45/74/563944574.db2.gz KRELXNPMDNHUAV-XJKSGUPXSA-N 1 0 314.389 3.557 50 5 DHBARO C[N@@+]12CCCC[C@@H]1[C@H](COC(=O)c1cccc(Cl)c1)CCC2 ZINC000252441259 568413659 /nfs/dbraw/zinc/41/36/59/568413659.db2.gz MLKIWKJPVBEIBD-VPWXQRGCSA-N 1 0 322.856 3.906 50 5 DHBARO CC[N+]1(CCOC(=O)c2cc3cc(C)ccc3o2)CCCCC1 ZINC000000550587 563669722 /nfs/dbraw/zinc/66/97/22/563669722.db2.gz JQLXLXQJKHTPRS-UHFFFAOYSA-N 1 0 316.421 3.919 50 5 DHBARO O=[N+]([O-])c1ccccc1OCC[N@@H+]1CCC[C@@H]1c1ccsc1 ZINC000048253153 563695015 /nfs/dbraw/zinc/69/50/15/563695015.db2.gz CZHCMWAGRMTXJN-CQSZACIVSA-N 1 0 318.398 3.872 50 5 DHBARO Cc1ccc(OCCC[N@H+]2C[C@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000002822992 563940900 /nfs/dbraw/zinc/94/09/00/563940900.db2.gz XPZZFZKVWWOQPU-GASCZTMLSA-N 1 0 306.406 3.650 50 5 DHBARO CCCO[C@@H]1CCC[N@H+](Cc2ccc([N+](=O)[O-])c(F)c2)CC1 ZINC000253392844 186303851 /nfs/dbraw/zinc/30/38/51/186303851.db2.gz XKLSIGMASSLLOM-CQSZACIVSA-N 1 0 310.369 3.515 50 5 DHBARO COc1cccc(C[N@H+](C)[C@H](C)c2cccc([N+](=O)[O-])c2)c1 ZINC000016419829 182043814 /nfs/dbraw/zinc/04/38/14/182043814.db2.gz OKSBJOKOCKEELE-CYBMUJFWSA-N 1 0 300.358 3.796 50 5 DHBARO CCC[N@H+](Cc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C ZINC000252680260 563611460 /nfs/dbraw/zinc/61/14/60/563611460.db2.gz YCAMYGWYWHIESJ-ZACQAIPSSA-N 1 0 318.417 3.620 50 5 DHBARO O=[N+]([O-])c1ccccc1/C=C\C[NH2+]CCc1cccc(F)c1 ZINC000097288915 563938039 /nfs/dbraw/zinc/93/80/39/563938039.db2.gz SJIQGJSQELNDOU-DAXSKMNVSA-N 1 0 300.333 3.579 50 5 DHBARO COc1cccc([C@@H]2CCC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000010225762 181661704 /nfs/dbraw/zinc/66/17/04/181661704.db2.gz WCBVLVYYXVGDGR-SFHVURJKSA-N 1 0 312.369 3.941 50 5 DHBARO CC(C)[N@@H+](Cc1ccccc1)Cn1ncc2cc([N+](=O)[O-])ccc21 ZINC000057999675 184066275 /nfs/dbraw/zinc/06/62/75/184066275.db2.gz KLWFUBSDAPMAEG-UHFFFAOYSA-N 1 0 324.384 3.813 50 5 DHBARO O=[N+]([O-])c1ccccc1NC1CC[NH+](CC2CCCC2)CC1 ZINC000063282695 184280181 /nfs/dbraw/zinc/28/01/81/184280181.db2.gz CCBLQVOEXJYHMH-UHFFFAOYSA-N 1 0 303.406 3.661 50 5 DHBARO CC[N+]1(COC(=O)c2oc3ccccc3c2C)CCCCC1 ZINC000000506433 563656850 /nfs/dbraw/zinc/65/68/50/563656850.db2.gz QPZHHQZSYLDZHO-UHFFFAOYSA-N 1 0 302.394 3.876 50 5 DHBARO O=[N+]([O-])c1ccccc1OCC[N@@H+]1CCC[C@H]1c1ccsc1 ZINC000048253155 563694965 /nfs/dbraw/zinc/69/49/65/563694965.db2.gz CZHCMWAGRMTXJN-AWEZNQCLSA-N 1 0 318.398 3.872 50 5 DHBARO C[N@+]12CCCC[C@@H]1[C@H](COC(=O)c1cccc(Cl)c1)CCC2 ZINC000252441260 563914996 /nfs/dbraw/zinc/91/49/96/563914996.db2.gz MLKIWKJPVBEIBD-XAUMDUMWSA-N 1 0 322.856 3.906 50 5 DHBARO Cc1ccc2oc(C(=O)O[C@H](C)[C@@H](C)C[N+](C)(C)C)cc2c1 ZINC000001823601 180898022 /nfs/dbraw/zinc/89/80/22/180898022.db2.gz VMZWJCHJSKWMBF-UONOGXRCSA-N 1 0 304.410 3.629 50 5 DHBARO C[C@H]1c2ccsc2CC[N@H+]1CCOc1cccc([N+](=O)[O-])c1 ZINC000058933173 184132618 /nfs/dbraw/zinc/13/26/18/184132618.db2.gz YHJDKVLSQYANQD-LBPRGKRZSA-N 1 0 318.398 3.654 50 5 DHBARO CC[C@@H](C)[C@H](C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1 ZINC000000000595 563211112 /nfs/dbraw/zinc/21/11/12/563211112.db2.gz WSWDKMFWJOALEW-QAPCUYQASA-N 1 0 304.454 3.598 50 5 in-man DHBARO C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000002555356 563309084 /nfs/dbraw/zinc/30/90/84/563309084.db2.gz HYJRTXSYDAFGJK-UHFFFAOYSA-N 1 0 324.444 3.601 50 5 in-vivo DHBARO C[n+]1cc(-c2ccc3cccc([N+](=O)[O-])c3n2)cc2ccccc21 ZINC000000091538 563528264 /nfs/dbraw/zinc/52/82/64/563528264.db2.gz YXZIDAJYRUUUFE-UHFFFAOYSA-N 1 0 316.340 3.788 50 5 DHBARO C[N+]1(CCC(O)(c2ccccc2)c2ccccc2)CCCCC1 ZINC000033646921 563595492 /nfs/dbraw/zinc/59/54/92/563595492.db2.gz IGBDCZKREZPWFR-UHFFFAOYSA-N 1 0 310.461 3.943 50 5 DHBARO Cc1ccccc1C(=O)OC[C@@H]1CCC[N@+]2(C)CCCC[C@@H]12 ZINC000248072278 563599929 /nfs/dbraw/zinc/59/99/29/563599929.db2.gz ACPFNADODZHAHS-QRFRQXIXSA-N 1 0 302.438 3.561 50 5 DHBARO Cc1noc(C)c1CCC[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1C ZINC000095423665 185361111 /nfs/dbraw/zinc/36/11/11/185361111.db2.gz PDRDIVBRWUYDNI-LBPRGKRZSA-N 1 0 317.389 3.791 50 5 DHBARO Cc1[nH]c2ccccc2c1CC[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000019798220 182150734 /nfs/dbraw/zinc/15/07/34/182150734.db2.gz LPJBMOAVPLIGLD-UHFFFAOYSA-N 1 0 309.369 3.717 50 5 DHBARO C[C@@H]([NH2+]Cc1ccc([N+](=O)[O-])c(Cl)c1)c1cccc(O)c1 ZINC000187867079 563596279 /nfs/dbraw/zinc/59/62/79/563596279.db2.gz LZJRGTKAUHARPV-SNVBAGLBSA-N 1 0 306.749 3.805 50 5 DHBARO Cc1c(C[N@@H+](C)C[C@H](C)c2nccs2)cccc1[N+](=O)[O-] ZINC000183955429 563797047 /nfs/dbraw/zinc/79/70/47/563797047.db2.gz ZYICEZBHNCGENM-NSHDSACASA-N 1 0 305.403 3.595 50 5 DHBARO C[N@+]12CCCC[C@@H]1[C@H](COC(=O)c1ccc(Cl)cc1)CCC2 ZINC000252441411 563914860 /nfs/dbraw/zinc/91/48/60/563914860.db2.gz UHLGCXYOJPRRIZ-XAUMDUMWSA-N 1 0 322.856 3.906 50 5 DHBARO CC[C@@H]([NH2+][C@H](C)c1ccc([N+](=O)[O-])cc1)c1c(C)nn(C)c1C ZINC000095968725 563933238 /nfs/dbraw/zinc/93/32/38/563933238.db2.gz DCJOTNWJZYFPSO-BDJLRTHQSA-N 1 0 316.405 3.747 50 5 DHBARO c1ccc2c(c1)nc1c3ccccc3nc(C[NH+]3CCCC3)n21 ZINC000008709961 563949941 /nfs/dbraw/zinc/94/99/41/563949941.db2.gz BKGOEDWVVXCMTR-UHFFFAOYSA-N 1 0 302.381 3.632 50 5 DHBARO O=[N+]([O-])c1cccc(C[NH2+]CCc2coc(-c3ccccc3)n2)c1 ZINC000078552460 563961219 /nfs/dbraw/zinc/96/12/19/563961219.db2.gz AQWQIXURIZVJNC-UHFFFAOYSA-N 1 0 323.352 3.582 50 5 DHBARO C[N@@+]12CCCC[C@@H]1[C@H](COC(=O)/C=C/c1ccccc1)CCC2 ZINC000253390572 256615903 /nfs/dbraw/zinc/61/59/03/256615903.db2.gz WTBBSBSTSYXEEI-HKSWWKPUSA-N 1 0 314.449 3.652 50 5 DHBARO CC1=C[C@H](C)C(=O)N(CC[N@@+]2(C)C[C@H](C)CC2(C)C)C(C)=C1 ZINC000255982994 262517121 /nfs/dbraw/zinc/51/71/21/262517121.db2.gz KGSJKMLLYXBMPA-XFQAVAEZSA-N 1 0 305.486 3.580 50 5 DHBARO CCCCC[N@H+](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(C)C ZINC000032810005 563398951 /nfs/dbraw/zinc/39/89/51/563398951.db2.gz ADJAGKJXYCYZRY-UHFFFAOYSA-N 1 0 321.421 3.742 50 5 DHBARO CC(C)C[C@H](CNc1ccc([N+](=O)[O-])c2cnccc12)[NH+](C)C ZINC000025057536 563781104 /nfs/dbraw/zinc/78/11/04/563781104.db2.gz WSBUOEZBWZUHJV-CYBMUJFWSA-N 1 0 316.405 3.531 50 5 DHBARO C[C@H]1CCCC[C@@H]1[NH2+]Cc1coc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000095941196 193453059 /nfs/dbraw/zinc/45/30/59/193453059.db2.gz WPKBABQIMJWCCD-LRDDRELGSA-N 1 0 315.373 3.918 50 5 DHBARO CC[N+]12CCC(CC1)[C@@H](C(O)(c1ccccc1)c1ccccc1)C2 ZINC000001243040 563810039 /nfs/dbraw/zinc/81/00/39/563810039.db2.gz NYMHJCJSIZQLDE-STDCAVTESA-N 1 0 322.472 3.799 50 5 DHBARO CNc1ccc(C[NH2+][C@@H]2CCCc3ccccc32)cc1[N+](=O)[O-] ZINC000069620307 563953894 /nfs/dbraw/zinc/95/38/94/563953894.db2.gz TVIPLVKWMILXLX-MRXNPFEDSA-N 1 0 311.385 3.804 50 5 DHBARO