smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(c2ccc(CNC(=S)Nc3ccc4c(c3)OCCO4)cc2)CC1 ZINC000225776502 206075285 /nfs/dbraw/zinc/07/52/85/206075285.db2.gz WLBQEVMDFKKLIR-UHFFFAOYSA-N 1 0 398.532 2.696 40 10 GFCBRO C[NH+](C)CCOC(=O)CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000004247141 204034598 /nfs/dbraw/zinc/03/45/98/204034598.db2.gz PUGAVPFRIVQGLM-KAMYIIQDSA-N 1 0 382.482 2.522 40 10 GFCBRO CC1(C)[C@H](Cc2cc(CN3CCOCC3)on2)C[C@@H]1[NH2+]Cc1ccccc1O ZINC000067890103 204259812 /nfs/dbraw/zinc/25/98/12/204259812.db2.gz DZMKHTARWZIVKE-UTKZUKDTSA-N 1 0 385.508 2.959 40 10 biogenic,in-vitro GFCBRO N#[N+]CC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000005706680 204147495 /nfs/dbraw/zinc/14/74/95/204147495.db2.gz AJPGNWNSOCYRCP-IBGZPJMESA-N 1 0 395.415 2.675 40 10 GFCBRO COc1ccc(O)c(C[NH+]2CCC(c3cc(=O)[nH]c(N4CCCC4)n3)CC2)c1 ZINC000019551475 204652813 /nfs/dbraw/zinc/65/28/13/204652813.db2.gz IBKMDADPMXBQDB-UHFFFAOYSA-N 1 0 384.480 2.876 40 10 GFCBRO CC(=O)N1CCC[C@H](c2ncc3c(n2)CCN(Cc2cc(C)ccc2O)C3)C1 ZINC000019133560 570958559 /nfs/dbraw/zinc/95/85/59/570958559.db2.gz AWFAJEPMTBHYSR-KRWDZBQOSA-N 1 0 380.492 2.775 40 10 GFCBRO Fc1cc(C[N@@H+]2CCC[C@H](c3nnc4n3CCNC4)C2)ccc1N1CCCC1 ZINC000019711033 571035276 /nfs/dbraw/zinc/03/52/76/571035276.db2.gz FFEJNTCESNGZFH-KRWDZBQOSA-N 1 0 384.503 2.500 40 10 GFCBRO CCOC(=O)Cc1c[s+]c2sc(=Cc3ccc(OC)c(OC)c3)c(=O)n12 ZINC000008665060 204283724 /nfs/dbraw/zinc/28/37/24/204283724.db2.gz PZBQPQOMHBLXNJ-OVCLIPMQSA-N 1 0 392.478 2.945 40 10 GFCBRO Cc1cc(C)n(C(=O)N[C@@H]2C[C@H]3c4cccc5c4c(cn5C)C[C@@H]3N(C)C2)n1 ZINC000000607966 570210666 /nfs/dbraw/zinc/21/06/66/570210666.db2.gz WGPJQOGQDROQGQ-KPFFTGBYSA-N 1 0 377.492 2.962 40 10 in-man GFCBRO CN1CCCc2cc(C[N@@H+]3CCC[C@H](NC(=O)c4cnccn4)CC3)ccc21 ZINC000072345711 136168824 /nfs/dbraw/zinc/16/88/24/136168824.db2.gz NPSSBYVOYVWMTR-IBGZPJMESA-N 1 0 379.508 2.644 40 10 GFCBRO COc1cc2c(cc1OC)[C@]13CC[N@@H+]4CC5=CCO[C@H]6CCN2[C@@H]1[C@@H]6[C@@H]5C[C@@H]43 ZINC000004533263 570728788 /nfs/dbraw/zinc/72/87/88/570728788.db2.gz CUSPGBAYZUUDOF-JVLCYAJFSA-N 1 0 380.488 2.583 40 10 GFCBRO C[C@@H]1Cc2cc([C@@H](O)C[NH+]3CCN(c4ccc5c(c4)OCCO5)CC3)ccc2O1 ZINC000019498031 570990274 /nfs/dbraw/zinc/99/02/74/570990274.db2.gz UZKFZIKXPUVVTQ-UZLBHIALSA-N 1 0 396.487 2.637 40 10 GFCBRO CNC(=O)c1ccc([C@@H]2CCC[N@@H+]2Cc2ccc(N3CCOCC3)cc2)nc1C ZINC000019710145 207151971 /nfs/dbraw/zinc/15/19/71/207151971.db2.gz OHYAMFJUSRDXKI-QFIPXVFZSA-N 1 0 394.519 2.923 40 10 GFCBRO CC1CCN(c2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(N(C)C)cc2)CC3)CC1 ZINC000012117862 570611905 /nfs/dbraw/zinc/61/19/05/570611905.db2.gz UNXGAKPHXLLBAV-UHFFFAOYSA-N 1 0 381.524 2.631 40 10 GFCBRO CC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000217034136 570312284 /nfs/dbraw/zinc/31/22/84/570312284.db2.gz IBAUMUNNGIUKDJ-HXUWFJFHSA-N 1 0 397.519 2.921 40 10 GFCBRO CN(C)c1ccc(C[N@@H+]2C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C2)cc1 ZINC000096245399 208294731 /nfs/dbraw/zinc/29/47/31/208294731.db2.gz OSEMCSYOPGKDFZ-KDURUIRLSA-N 1 0 385.533 2.505 40 10 GFCBRO OCCN1CC[NH+]([C@H](c2ccc(F)cc2)c2ccc3cccnc3c2O)CC1 ZINC000020507285 207199014 /nfs/dbraw/zinc/19/90/14/207199014.db2.gz WGPXCYGLFNPZSE-OAQYLSRUSA-N 1 0 381.451 2.779 40 10 GFCBRO C[NH+]1CCN(c2ccc(CNC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)CC1 ZINC000216930142 536420708 /nfs/dbraw/zinc/42/07/08/536420708.db2.gz ZGCQIRSELNMFAR-UHFFFAOYSA-N 1 0 388.855 2.930 40 10 GFCBRO COc1ccc(O[C@H](C)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000216947309 570310279 /nfs/dbraw/zinc/31/02/79/570310279.db2.gz QGXQXHPRTSTEGX-QGZVFWFLSA-N 1 0 383.492 2.531 40 10 GFCBRO COc1cccc(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]c(N4CCCCC4)n3)C2)c1O ZINC000019567197 207137070 /nfs/dbraw/zinc/13/70/70/207137070.db2.gz QYWSKEUQDRFMNE-MRXNPFEDSA-N 1 0 398.507 2.854 40 10 GFCBRO CN(C)c1ccc(C[NH+]2C[C@@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@H]3C2)cc1 ZINC000096081038 208261198 /nfs/dbraw/zinc/26/11/98/208261198.db2.gz QFCIEQKELPUOLF-NHCUHLMSSA-N 1 0 399.560 2.646 40 10 GFCBRO COc1ccc(/C=C/C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1OC ZINC000216927136 136203215 /nfs/dbraw/zinc/20/32/15/136203215.db2.gz PWLAOOCKJLDRTP-YRNVUSSQSA-N 1 0 395.503 2.785 40 10 GFCBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)Cc3ccccc3Cl)cc2)CC1 ZINC000049740711 570665003 /nfs/dbraw/zinc/66/50/03/570665003.db2.gz FCUAVKHVPXVJDZ-UHFFFAOYSA-N 1 0 393.940 2.711 40 10 GFCBRO COc1cc(N2CCOCC2)c(OC)cc1C[N@@H+]1CC[C@@](O)(c2ccccc2)C1 ZINC000019594919 207143457 /nfs/dbraw/zinc/14/34/57/207143457.db2.gz OLRWNLSRKLIPTL-QHCPKHFHSA-N 1 0 398.503 2.634 40 10 GFCBRO C[NH+](C)CCOC(=O)CCN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000005376020 551097551 /nfs/dbraw/zinc/09/75/51/551097551.db2.gz AIPNTJMWOZFGBP-KAMYIIQDSA-N 1 0 382.482 2.522 40 10 GFCBRO CC(=O)N1CCc2c(=O)[nH]c([C@H]3CCC[N@@H+]3Cc3cc(C)cc(C)c3O)nc2C1 ZINC000019566908 207136997 /nfs/dbraw/zinc/13/69/97/207136997.db2.gz GRYBJSYBMPVIID-LJQANCHMSA-N 1 0 396.491 2.746 40 10 GFCBRO CC(=O)N1CCc2c(=O)[nH]c([C@@H]3CCC[N@@H+]3Cc3cc(C)cc(C)c3O)nc2C1 ZINC000019566905 210265455 /nfs/dbraw/zinc/26/54/55/210265455.db2.gz GRYBJSYBMPVIID-IBGZPJMESA-N 1 0 396.491 2.746 40 10 GFCBRO Cc1cc(C[NH+]2CCC(c3nnc4n3CCNC4)CC2)ccc1N1CCCC1 ZINC000019711172 210286344 /nfs/dbraw/zinc/28/63/44/210286344.db2.gz BPFXEXIXLJNYPY-UHFFFAOYSA-N 1 0 380.540 2.670 40 10 GFCBRO CC(=C\c1ccccc1)/C=C1\SC(=S)N(CC(=O)OCC[NH+](C)C)C1=O ZINC000005376115 570436272 /nfs/dbraw/zinc/43/62/72/570436272.db2.gz VBGLRBJHRRZRNT-YUTYINLDSA-N 1 0 390.530 2.939 40 10 GFCBRO COc1ccc(N2CC[NH+](C[C@H](O)c3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000019556565 210260587 /nfs/dbraw/zinc/26/05/87/210260587.db2.gz DLORFNASKISWOR-FQEVSTJZSA-N 1 0 384.476 2.712 40 10 GFCBRO COc1cc(N2CCOCC2)ccc1C[N@@H+]1CCC[C@@]2(C1)CC=CCN(C)C2=O ZINC000257324769 212026829 /nfs/dbraw/zinc/02/68/29/212026829.db2.gz WQBXHCHRSQCYBB-HSZRJFAPSA-N 1 0 399.535 2.532 40 10 GFCBRO CC[C@H](Oc1ccc(OC)cc1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000216947515 570310305 /nfs/dbraw/zinc/31/03/05/570310305.db2.gz MJOFSURBXXJPJV-QFIPXVFZSA-N 1 0 397.519 2.921 40 10 GFCBRO CN1CCCc2cc(C[N@@H+]3CCC[C@@H](NC(=O)c4cnccn4)CC3)ccc21 ZINC000019749083 570898759 /nfs/dbraw/zinc/89/87/59/570898759.db2.gz NPSSBYVOYVWMTR-LJQANCHMSA-N 1 0 379.508 2.644 40 10 GFCBRO Fc1cc(C[N@@H+]2CCC[C@@H](c3nnc4n3CCNC4)C2)ccc1N1CCCC1 ZINC000019711032 210286357 /nfs/dbraw/zinc/28/63/57/210286357.db2.gz FFEJNTCESNGZFH-QGZVFWFLSA-N 1 0 384.503 2.500 40 10 GFCBRO C[NH+]1CCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1 ZINC000216930059 536421700 /nfs/dbraw/zinc/42/17/00/536421700.db2.gz NSQCTHGXSCJXFM-UHFFFAOYSA-N 1 0 388.855 2.930 40 10 GFCBRO C[NH+](C)CCCNc1nc(Nc2cc(Cl)ccc2O)cc(-c2cccnc2)n1 ZINC000329053944 570215650 /nfs/dbraw/zinc/21/56/50/570215650.db2.gz VIJBYROBEDIZGP-UHFFFAOYSA-N 1 0 398.898 2.849 40 10 GFCBRO CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000216947491 570310274 /nfs/dbraw/zinc/31/02/74/570310274.db2.gz MJOFSURBXXJPJV-JOCHJYFZSA-N 1 0 397.519 2.921 40 10 GFCBRO COc1cccc(O[C@@H](C)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000217025060 570311483 /nfs/dbraw/zinc/31/14/83/570311483.db2.gz IBOCIVBMOPFMHM-KRWDZBQOSA-N 1 0 383.492 2.531 40 10 GFCBRO Cc1nc([C@@H]2CCC[N@@H+]2Cc2ccc(N3CCOCC3)cc2)ccc1C(N)=O ZINC000019709055 210284381 /nfs/dbraw/zinc/28/43/81/210284381.db2.gz QLNSIZDWJGUYIE-NRFANRHFSA-N 1 0 380.492 2.663 40 10 GFCBRO COc1ccccc1O[C@@H](C)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000217032216 570311857 /nfs/dbraw/zinc/31/18/57/570311857.db2.gz NTDCLGSIQZABDO-KRWDZBQOSA-N 1 0 383.492 2.531 40 10 GFCBRO CN(C)c1ccc(C[N@@H+]2CC[C@]3(CC(C(=O)Nc4cccnc4)=NO3)C2)cc1 ZINC000096226036 211321721 /nfs/dbraw/zinc/32/17/21/211321721.db2.gz FIBKOHHURWOLOI-NRFANRHFSA-N 1 0 379.464 2.507 40 10 GFCBRO CCOc1cccc(C[N@@H+]2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)c1O ZINC000072339824 211094227 /nfs/dbraw/zinc/09/42/27/211094227.db2.gz GUEUDMUDECVDLC-UHFFFAOYSA-N 1 0 378.432 2.907 40 10 GFCBRO C[NH+](C)CCCNc1nc(Nc2cc(Cl)ccc2O)cc(-c2ccccn2)n1 ZINC000329046037 209156868 /nfs/dbraw/zinc/15/68/68/209156868.db2.gz TZHLCRACLAVRJW-UHFFFAOYSA-N 1 0 398.898 2.849 40 10 GFCBRO C[C@@H]1Cc2cc([C@H](O)C[NH+]3CCN(c4ccc5c(c4)OCCO5)CC3)ccc2O1 ZINC000019498033 221415352 /nfs/dbraw/zinc/41/53/52/221415352.db2.gz UZKFZIKXPUVVTQ-OXQOHEQNSA-N 1 0 396.487 2.637 40 10 GFCBRO O=c1[nH]c(N2CCCC2)nc2c1CC[N@@H+](Cc1c(O)ccc3ccccc31)C2 ZINC000012184548 221163588 /nfs/dbraw/zinc/16/35/88/221163588.db2.gz OJOYJRKTSUWFKU-UHFFFAOYSA-N 1 0 376.460 2.787 40 10 GFCBRO COc1ccc(O[C@@H](C)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000216947285 570310268 /nfs/dbraw/zinc/31/02/68/570310268.db2.gz QGXQXHPRTSTEGX-KRWDZBQOSA-N 1 0 383.492 2.531 40 10 GFCBRO COc1ccc(OCCCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000216946875 570310332 /nfs/dbraw/zinc/31/03/32/570310332.db2.gz TUEMQRGXXZETPL-UHFFFAOYSA-N 1 0 397.519 2.922 40 10 GFCBRO CN(C)c1ccc(C[NH+]2C[C@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@@H]3C2)cc1 ZINC000096081037 222376315 /nfs/dbraw/zinc/37/63/15/222376315.db2.gz QFCIEQKELPUOLF-SFTDATJTSA-N 1 0 399.560 2.646 40 10 GFCBRO CC1(C)CN(C(=O)c2ccccc2)C[C@@H]2C[N@H+](Cc3ccccc3O)CCN21 ZINC000253396182 212136081 /nfs/dbraw/zinc/13/60/81/212136081.db2.gz DHAOXVHKSWMXNM-FQEVSTJZSA-N 1 0 379.504 2.813 40 10 biogenic,in-vitro GFCBRO COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccccc3Cl)CC2)cc1 ZINC000016739488 136177768 /nfs/dbraw/zinc/17/77/68/136177768.db2.gz NJZBBHNDSASUIS-QGZVFWFLSA-N 1 0 376.884 2.911 40 10 GFCBRO COc1ccc(CSCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000216929933 136203262 /nfs/dbraw/zinc/20/32/62/136203262.db2.gz CYYRVQCPDDHIFY-UHFFFAOYSA-N 1 0 399.560 2.997 40 10 GFCBRO CC[C@H](Oc1cccc(OC)c1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000217027935 570312058 /nfs/dbraw/zinc/31/20/58/570312058.db2.gz UIYBLYQVAWWSRD-QFIPXVFZSA-N 1 0 397.519 2.921 40 10 GFCBRO COc1ccccc1O[C@H](C)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000217032253 570311871 /nfs/dbraw/zinc/31/18/71/570311871.db2.gz NTDCLGSIQZABDO-QGZVFWFLSA-N 1 0 383.492 2.531 40 10 GFCBRO CC[NH+](CC)CCCNC(=O)c1ccc(/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000004745899 570401702 /nfs/dbraw/zinc/40/17/02/570401702.db2.gz SPBMZWZAOLTNFC-SSZFMOIBSA-N 1 0 391.562 2.979 40 10 GFCBRO CC[NH+]1CCN([C@H](c2nnnn2C2CCCCC2)c2ccc(N(C)C)cc2)CC1 ZINC000019528016 570928392 /nfs/dbraw/zinc/92/83/92/570928392.db2.gz KHOBNYRPFCTCDB-NRFANRHFSA-N 1 0 397.571 2.971 40 10 GFCBRO C[NH+](C)CCCNC(=O)CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000054361026 222014093 /nfs/dbraw/zinc/01/40/93/222014093.db2.gz QKPQJCLTTCKBJX-UVTDQMKNSA-N 1 0 397.953 2.609 40 10 GFCBRO CN(C)c1ccc(C[N@@H+]2C[C@@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@@H]3C2)cc1 ZINC000096081036 222377191 /nfs/dbraw/zinc/37/71/91/222377191.db2.gz QFCIEQKELPUOLF-OYRHEFFESA-N 1 0 399.560 2.646 40 10 GFCBRO C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(Cn4ccnc4)cc3)cc2)CC1 ZINC000222779832 536421495 /nfs/dbraw/zinc/42/14/95/536421495.db2.gz IMBAOYAGEWXKKV-UHFFFAOYSA-N 1 0 389.503 2.613 40 10 GFCBRO CNC(=O)c1ccc([C@H]2CCC[N@@H+]2Cc2ccc(N3CCOCC3)cc2)nc1C ZINC000019710146 571034034 /nfs/dbraw/zinc/03/40/34/571034034.db2.gz OHYAMFJUSRDXKI-JOCHJYFZSA-N 1 0 394.519 2.923 40 10 GFCBRO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2cc(Br)ccc2O)C1 ZINC000037242635 205024029 /nfs/dbraw/zinc/02/40/29/205024029.db2.gz WUPFQEDVNYNDOH-QWHCGFSZSA-N 1 0 375.266 2.936 40 10 GFCBRO CC[NH+]1CCN([C@H](c2nnnn2C2CCCC2)c2ccc(N(C)C)cc2)CC1 ZINC000019528014 570928329 /nfs/dbraw/zinc/92/83/29/570928329.db2.gz SSXKYUCMVPDDBR-FQEVSTJZSA-N 1 0 383.544 2.581 40 10 GFCBRO O=c1[nH]c(N2CCCC2)nc2c1C[N@H+](Cc1c(O)ccc3ccccc31)CC2 ZINC000012183055 204378650 /nfs/dbraw/zinc/37/86/50/204378650.db2.gz CETVUDQKDJFBAO-UHFFFAOYSA-N 1 0 376.460 2.787 40 10 GFCBRO CC[NH+]1CCN([C@@H](c2nnnn2C2CCCC2)c2ccc(N(C)C)cc2)CC1 ZINC000019528015 570928283 /nfs/dbraw/zinc/92/82/83/570928283.db2.gz SSXKYUCMVPDDBR-HXUWFJFHSA-N 1 0 383.544 2.581 40 10 GFCBRO COc1cc(N2CCOCC2)ccc1C[N@@H+]1CCC[C@]2(C1)CC=CCN(C)C2=O ZINC000257324770 206180506 /nfs/dbraw/zinc/18/05/06/206180506.db2.gz WQBXHCHRSQCYBB-QHCPKHFHSA-N 1 0 399.535 2.532 40 10 GFCBRO CNC(=O)c1cn(C)nc1CC1CC[NH+](Cc2ccc(N3CCCC3)cc2)CC1 ZINC000019756363 570216375 /nfs/dbraw/zinc/21/63/75/570216375.db2.gz KYCLOFFEXVABOO-UHFFFAOYSA-N 1 0 395.551 2.835 40 10 GFCBRO COc1ccc(CCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1OC ZINC000217021470 570311589 /nfs/dbraw/zinc/31/15/89/570311589.db2.gz PJAYLCUMACQODG-UHFFFAOYSA-N 1 0 397.519 2.705 40 10 GFCBRO COc1cccc(O[C@H](C)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000217025097 570311441 /nfs/dbraw/zinc/31/14/41/570311441.db2.gz IBOCIVBMOPFMHM-QGZVFWFLSA-N 1 0 383.492 2.531 40 10 GFCBRO C[C@H]1Cc2cc([C@H](O)C[NH+]3CCN(c4ccc5c(c4)OCCO5)CC3)ccc2O1 ZINC000019498034 570990328 /nfs/dbraw/zinc/99/03/28/570990328.db2.gz UZKFZIKXPUVVTQ-OXJNMPFZSA-N 1 0 396.487 2.637 40 10 GFCBRO COC(=O)c1cccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000225776827 206075723 /nfs/dbraw/zinc/07/57/23/206075723.db2.gz NWXIXAQCGYYOCM-UHFFFAOYSA-N 1 0 398.532 2.712 40 10 GFCBRO CN(C)c1ccc(C[N@@H+]2CC[C@@]3(CC(C(=O)Nc4cccnc4)=NO3)C2)cc1 ZINC000096226037 570220514 /nfs/dbraw/zinc/22/05/14/570220514.db2.gz FIBKOHHURWOLOI-OAQYLSRUSA-N 1 0 379.464 2.507 40 10 GFCBRO C[NH+]1CCN(c2ccc(CNC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000216926364 136203147 /nfs/dbraw/zinc/20/31/47/136203147.db2.gz ALGDFGAPOCGYFV-JXMROGBWSA-N 1 0 380.448 2.676 40 10 GFCBRO CC1=NN(c2ccc(Br)c(C)c2)C(=O)/C1=C\N1CC[NH+](C)CC1 ZINC000408536007 528146278 /nfs/dbraw/zinc/14/62/78/528146278.db2.gz VDWZBEINAOPWEJ-PTNGSMBKSA-N 1 0 377.286 2.611 40 10 GFCBRO C[C@@]1(O)CC[N@H+](Cc2ccccc2O)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CC1 ZINC000604383279 570354148 /nfs/dbraw/zinc/35/41/48/570354148.db2.gz ROGMHDYHLMUVFC-QNWVGRARSA-N 1 0 380.488 2.985 40 10 biogenic,in-vitro GFCBRO OCCN1CC[NH+]([C@@H](c2ccc(F)cc2)c2ccc3cccnc3c2O)CC1 ZINC000020507283 570521355 /nfs/dbraw/zinc/52/13/55/570521355.db2.gz WGPXCYGLFNPZSE-NRFANRHFSA-N 1 0 381.451 2.779 40 10 GFCBRO COc1cccc(C[N@@H+]2CCC[C@H](c3cc(=O)[nH]c(N4CCCCC4)n3)C2)c1O ZINC000019567199 207136186 /nfs/dbraw/zinc/13/61/86/207136186.db2.gz QYWSKEUQDRFMNE-INIZCTEOSA-N 1 0 398.507 2.854 40 10 GFCBRO C[NH+](C)CCCNc1nc(Nc2cc(Cl)ccc2O)cc(C(F)(F)F)n1 ZINC000328997284 206239123 /nfs/dbraw/zinc/23/91/23/206239123.db2.gz JNQLNHSQFXWTRY-UHFFFAOYSA-N 1 0 389.809 2.805 40 10 GFCBRO Cc1nc([C@H]2CCC[N@@H+]2Cc2ccc(N3CCOCC3)cc2)ccc1C(N)=O ZINC000019709056 207149638 /nfs/dbraw/zinc/14/96/38/207149638.db2.gz QLNSIZDWJGUYIE-OAQYLSRUSA-N 1 0 380.492 2.663 40 10 GFCBRO Cc1cnc(C(=O)N[C@@H]2CCC[N@@H+](Cc3ccc4c(c3)CCCN4C)CC2)cn1 ZINC000019745558 207157009 /nfs/dbraw/zinc/15/70/09/207157009.db2.gz OSQKXMKQIVUYEZ-HXUWFJFHSA-N 1 0 393.535 2.952 40 10 GFCBRO C[C@H]1Cc2cc([C@@H](O)C[NH+]3CCN(c4ccc5c(c4)OCCO5)CC3)ccc2O1 ZINC000019498032 207125556 /nfs/dbraw/zinc/12/55/56/207125556.db2.gz UZKFZIKXPUVVTQ-JXFKEZNVSA-N 1 0 396.487 2.637 40 10 GFCBRO CC1(C)CN(C(=O)c2ccccc2F)C[C@@H]2C[N@H+](Cc3ccccc3O)CCN21 ZINC000253401567 206283553 /nfs/dbraw/zinc/28/35/53/206283553.db2.gz NHLHONICZJAUEB-SFHVURJKSA-N 1 0 397.494 2.952 40 10 biogenic,in-vitro GFCBRO CCOC(=O)Cc1c[s+]c2sc(=Cc3cccc(OC)c3O)c(=O)n12 ZINC000001636078 206389244 /nfs/dbraw/zinc/38/92/44/206389244.db2.gz FEBZFDALVFQMSR-UHFFFAOYSA-O 1 0 378.451 2.642 40 10 GFCBRO CC[NH+]1CCN([C@@H](c2nnnn2C2CCCCC2)c2ccc(N(C)C)cc2)CC1 ZINC000019528017 570928255 /nfs/dbraw/zinc/92/82/55/570928255.db2.gz KHOBNYRPFCTCDB-OAQYLSRUSA-N 1 0 397.571 2.971 40 10 GFCBRO Cc1nc(N)cc(CC2CC[NH+](Cc3ccc(N4CCOCC4)cc3)CC2)n1 ZINC000019758479 207159568 /nfs/dbraw/zinc/15/95/68/207159568.db2.gz OVCRAGOLVNJZAW-UHFFFAOYSA-N 1 0 381.524 2.659 40 10 GFCBRO Cc1cnc(C(=O)N[C@H]2CCC[N@@H+](Cc3ccc4c(c3)CCCN4C)CC2)cn1 ZINC000072345712 136168684 /nfs/dbraw/zinc/16/86/84/136168684.db2.gz OSQKXMKQIVUYEZ-FQEVSTJZSA-N 1 0 393.535 2.952 40 10 GFCBRO CC(=O)NCCn1nc([C@H]2CC[N@H+](Cc3cc(C)ccc3O)C2)c2cccnc21 ZINC000019133272 207104052 /nfs/dbraw/zinc/10/40/52/207104052.db2.gz HRILOQHOXLGDIE-KRWDZBQOSA-N 1 0 393.491 2.571 40 10 GFCBRO COc1ccc(C[NH2+][C@@H]2CCC(=O)N[C@H]2c2cc(F)cc(F)c2)cc1CO ZINC000019559397 207134616 /nfs/dbraw/zinc/13/46/16/207134616.db2.gz XFBFEHSZGYTTKB-XLIONFOSSA-N 1 0 376.403 2.575 40 10 GFCBRO N#[N+]CC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000017127807 210206721 /nfs/dbraw/zinc/20/67/21/210206721.db2.gz AJPGNWNSOCYRCP-LJQANCHMSA-N 1 0 395.415 2.675 40 10 GFCBRO O=c1[nH]c(N2CCCC2)nc2c1CN(Cc1ccc(N3CCCC3)c(F)c1)CC2 ZINC000072389568 211107936 /nfs/dbraw/zinc/10/79/36/211107936.db2.gz SEUXOQLNIDNOLQ-UHFFFAOYSA-N 1 0 397.498 2.668 40 10 GFCBRO C[NH+](C)CCCNc1nc(Nc2cc(Cl)ccc2O)cc(-c2ccncc2)n1 ZINC000329049090 209158800 /nfs/dbraw/zinc/15/88/00/209158800.db2.gz UOHJFIPDUMHMCL-UHFFFAOYSA-N 1 0 398.898 2.849 40 10 GFCBRO COc1ccc(SCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000217017570 570311529 /nfs/dbraw/zinc/31/15/29/570311529.db2.gz SESKGMGQVABIQX-UHFFFAOYSA-N 1 0 385.533 2.856 40 10 GFCBRO c1cc(C[N@@H+]2CCCN(c3ccc4c(c3)OCCO4)CC2)nc(N2CCCC2)n1 ZINC000012143919 570615418 /nfs/dbraw/zinc/61/54/18/570615418.db2.gz NLIDTCSBSVOEFM-UHFFFAOYSA-N 1 0 395.507 2.560 40 10 GFCBRO CC(=O)N1CCC[C@@H](c2ncc3c(n2)CCN(Cc2cc(C)ccc2O)C3)C1 ZINC000019133556 210228100 /nfs/dbraw/zinc/22/81/00/210228100.db2.gz AWFAJEPMTBHYSR-QGZVFWFLSA-N 1 0 380.492 2.775 40 10 GFCBRO C[NH+](C)CCOC(=O)CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000005376095 209590647 /nfs/dbraw/zinc/59/06/47/209590647.db2.gz CRHPGKHDQUHQIV-ZLRVCTSNSA-N 1 0 376.503 2.549 40 10 GFCBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)Cc3cccc(Cl)c3)cc2)CC1 ZINC000216948228 570310184 /nfs/dbraw/zinc/31/01/84/570310184.db2.gz SEZMJNMKGVBXSX-UHFFFAOYSA-N 1 0 393.940 2.711 40 10 GFCBRO CCOC(=O)Cc1c[s+]c2sc(=Cc3ccc(OC)c(OC)c3)c(=O)n12 ZINC000001636878 209335287 /nfs/dbraw/zinc/33/52/87/209335287.db2.gz PZBQPQOMHBLXNJ-NVNXTCNLSA-N 1 0 392.478 2.945 40 10 GFCBRO Cc1cc(N2CCCC2)ccc1C[N@@H+]1CCc2nc(N3CCCC3)[nH]c(=O)c2C1 ZINC000019570674 210268628 /nfs/dbraw/zinc/26/86/28/210268628.db2.gz AZEQPOMRQDLPRI-UHFFFAOYSA-N 1 0 393.535 2.837 40 10 GFCBRO C[NH+]1CCN(c2ccc(CNC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000216926479 136203134 /nfs/dbraw/zinc/20/31/34/136203134.db2.gz IIBMFHKIMPECKC-IZZDOVSWSA-N 1 0 380.448 2.676 40 10 GFCBRO COc1ccc(N2CC[NH+](C[C@H](O)COc3ccccc3Cl)CC2)cc1 ZINC000016739489 136177785 /nfs/dbraw/zinc/17/77/85/136177785.db2.gz NJZBBHNDSASUIS-KRWDZBQOSA-N 1 0 376.884 2.911 40 10 GFCBRO C[NH+]1CCN(c2ccc(CNC(=S)Nc3ccc4c(c3)OCO4)cc2)CC1 ZINC000225776156 570616419 /nfs/dbraw/zinc/61/64/19/570616419.db2.gz IOAHNYSCPTYCND-UHFFFAOYSA-N 1 0 384.505 2.654 40 10 GFCBRO CC[C@@H](Oc1cccc(OC)c1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000217027892 570312117 /nfs/dbraw/zinc/31/21/17/570312117.db2.gz UIYBLYQVAWWSRD-JOCHJYFZSA-N 1 0 397.519 2.921 40 10 GFCBRO C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1 ZINC000216926021 536420996 /nfs/dbraw/zinc/42/09/96/536420996.db2.gz YHHQHSYLQNLXAD-UHFFFAOYSA-N 1 0 388.855 2.930 40 10 GFCBRO CN(C)c1ccc(C[NH2+][C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccccc4)CO[C@H]23)cc1 ZINC000003841813 560190154 /nfs/dbraw/zinc/19/01/54/560190154.db2.gz GIBJUQJEGXERJN-DOIPELPJSA-N 1 0 397.475 2.626 40 10 biogenic,in-vitro GFCBRO CN(C)c1ccc(C[NH+]2C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C2)cc1 ZINC000096245400 570223966 /nfs/dbraw/zinc/22/39/66/570223966.db2.gz OSEMCSYOPGKDFZ-OALUTQOASA-N 1 0 385.533 2.505 40 10 GFCBRO C[NH+](C)CCOC(=O)CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000005376103 570436347 /nfs/dbraw/zinc/43/63/47/570436347.db2.gz UKGVCIANJDMFAU-RKQKHZQPSA-N 1 0 390.530 2.939 40 10 GFCBRO COc1ccc(N2CC[NH+](C[C@@H](O)c3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000019556561 571003478 /nfs/dbraw/zinc/00/34/78/571003478.db2.gz DLORFNASKISWOR-HXUWFJFHSA-N 1 0 384.476 2.712 40 10 GFCBRO CN(C)c1ccc(C[NH+]2C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C2)cc1 ZINC000096245401 570224040 /nfs/dbraw/zinc/22/40/40/570224040.db2.gz OSEMCSYOPGKDFZ-RTBURBONSA-N 1 0 385.533 2.505 40 10 GFCBRO COc1cc2c(cc1OC)[C@]13CC[N@@H+]4CC5=CCO[C@@H]6CCN2[C@@H]1[C@@H]6[C@@H]5C[C@@H]43 ZINC000004533262 570728743 /nfs/dbraw/zinc/72/87/43/570728743.db2.gz CUSPGBAYZUUDOF-CDBCOVEFSA-N 1 0 380.488 2.583 40 10 GFCBRO O=c1[nH]c(N2CCCC2)nc2c1C[N@H+](Cc1ccc(N3CCCC3)cc1)CC2 ZINC000012117861 221151815 /nfs/dbraw/zinc/15/18/15/221151815.db2.gz JXAVKYZKTMOJHN-UHFFFAOYSA-N 1 0 379.508 2.529 40 10 GFCBRO CC[C@H](Oc1ccccc1OC)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000217034177 570312207 /nfs/dbraw/zinc/31/22/07/570312207.db2.gz IBAUMUNNGIUKDJ-FQEVSTJZSA-N 1 0 397.519 2.921 40 10 GFCBRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NN3CCN(CCO)CC3)c2c1 ZINC000005389871 570437074 /nfs/dbraw/zinc/43/70/74/570437074.db2.gz VCXLXTMGYMXSCK-UHFFFAOYSA-N 1 0 386.883 2.987 40 10 GFCBRO COc1cc(N2CCOCC2)c(OC)cc1C[N@@H+]1CC[C@](O)(c2ccccc2)C1 ZINC000019594921 571021105 /nfs/dbraw/zinc/02/11/05/571021105.db2.gz OLRWNLSRKLIPTL-HSZRJFAPSA-N 1 0 398.503 2.634 40 10 GFCBRO CC(=O)NCCn1nc([C@@H]2CC[N@H+](Cc3cc(C)ccc3O)C2)c2cccnc21 ZINC000019133268 221399115 /nfs/dbraw/zinc/39/91/15/221399115.db2.gz HRILOQHOXLGDIE-QGZVFWFLSA-N 1 0 393.491 2.571 40 10 GFCBRO