smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)n1c(SCC[NH+]2CCCC2)nnc1[C@@H]1CCC[N@H+](Cc2ccco2)C1 ZINC000026441115 568549479 /nfs/dbraw/zinc/54/94/79/568549479.db2.gz MUMLWARRVKLVNK-GOSISDBHSA-N 2 0 403.596 4.020 40 0 HIABRP C[NH2+][C@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35C=C[C@]12C)CC[C@@H]([NH2+]C)C4(C)C ZINC000021992839 568764324 /nfs/dbraw/zinc/76/43/24/568764324.db2.gz XWYXMXWLQCEYFS-GGRRANGVSA-N 2 0 400.651 4.368 40 0 HIABRP C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CC[NH+](Cc2cccs2)CC1 ZINC000248123152 569316392 /nfs/dbraw/zinc/31/63/92/569316392.db2.gz KUURAXLUFALKFQ-UTKZUKDTSA-N 2 0 401.551 4.058 40 0 HIABRP CC[C@H]1CCCC[N@@H+]1CCCNC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009062659 569342121 /nfs/dbraw/zinc/34/21/21/569342121.db2.gz KDTLMNCNCGCWME-QFIPXVFZSA-N 2 0 406.014 4.323 40 0 HIABRP CCOc1cc(C[NH2+]CCCN2CCOCC2)cc(Cl)c1OCc1ccccc1 ZINC000008254064 557778164 /nfs/dbraw/zinc/77/81/64/557778164.db2.gz CNRLOYWWYYJZCZ-UHFFFAOYSA-N 2 0 418.965 4.130 40 0 HIABRP Cc1ccccc1C[NH+]1CCC(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)CC1 ZINC000038831198 558816748 /nfs/dbraw/zinc/81/67/48/558816748.db2.gz GMFANJRBHMKVPO-UHFFFAOYSA-N 2 0 405.586 4.119 40 0 HIABRP COc1ccccc1C1(O)CC[NH+](Cc2ccccc2OCC[NH+]2CCCCC2)CC1 ZINC000019569275 558928340 /nfs/dbraw/zinc/92/83/40/558928340.db2.gz LSRFICXNWAOIBP-UHFFFAOYSA-N 2 0 424.585 4.044 40 0 HIABRP C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)cc2)C1 ZINC000224785157 568596849 /nfs/dbraw/zinc/59/68/49/568596849.db2.gz GHEBSXMFKMMUAS-OAQYLSRUSA-N 2 0 405.586 4.444 40 0 HIABRP C[NH+]1CCC(n2ncc3c2-c2ccccc2OC32CC[NH+](C3CCCC3)CC2)CC1 ZINC000306142129 568903720 /nfs/dbraw/zinc/90/37/20/568903720.db2.gz WQLFCVKGZOSZEP-UHFFFAOYSA-N 2 0 406.574 4.443 40 0 HIABRP C[NH+](C)CCn1ncc2c1-c1ccccc1OC21CC[NH+](Cc2cccs2)CC1 ZINC000306143486 568904871 /nfs/dbraw/zinc/90/48/71/568904871.db2.gz YDJXEYSCYRXIMQ-UHFFFAOYSA-N 2 0 408.571 4.057 40 0 HIABRP O[C@@H]1CC[C@H]2C[N@@H+]3CCc4c5ccccc5[nH]c4[C@H]3C[C@@H]2[C@H]1C[NH2+]Cc1ccccc1 ZINC000004429923 557554760 /nfs/dbraw/zinc/55/47/60/557554760.db2.gz ZUWKRYJSHNVYBR-GCMFRYMLSA-N 2 0 415.581 4.264 40 0 HIABRP O[C@@H]1CC[C@H]2C[N@@H+]3CCc4c5ccccc5[nH]c4[C@H]3C[C@@H]2[C@@H]1C[NH2+]Cc1ccccc1 ZINC000004429922 557554837 /nfs/dbraw/zinc/55/48/37/557554837.db2.gz ZUWKRYJSHNVYBR-FJNHTJRESA-N 2 0 415.581 4.264 40 0 HIABRP Cc1ccc(C[NH+]2CCC(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)CC2)cc1 ZINC000038831238 558816698 /nfs/dbraw/zinc/81/66/98/558816698.db2.gz ZMRMRWHPEVSGDX-UHFFFAOYSA-N 2 0 405.586 4.119 40 0 HIABRP CC1(C)CC([N@@H+]2CC[C@](O)(c3ccccc3)[C@@H](C(=O)c3ccccc3)C2)CC(C)(C)[NH2+]1 ZINC000004442305 560859119 /nfs/dbraw/zinc/85/91/19/560859119.db2.gz NEOJLOAKLIOQTH-KCWPFWIISA-N 2 0 420.597 4.388 40 0 HIABRP O[C@H]1CC[C@H]2C[N@@H+]3CCc4c5ccccc5[nH]c4[C@H]3C[C@@H]2[C@H]1C[NH2+]Cc1ccccc1 ZINC000004429925 557554843 /nfs/dbraw/zinc/55/48/43/557554843.db2.gz ZUWKRYJSHNVYBR-WUSYTRHVSA-N 2 0 415.581 4.264 40 0 HIABRP O=C(NCCC[NH+]1CCCCCC1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000013668697 558560503 /nfs/dbraw/zinc/56/05/03/558560503.db2.gz HAVWUIDDCBGWKR-UHFFFAOYSA-N 2 0 405.586 4.241 40 0 HIABRP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000038831418 558816687 /nfs/dbraw/zinc/81/66/87/558816687.db2.gz MMQOCRVGODCZJK-UHFFFAOYSA-N 2 0 423.576 4.340 40 0 HIABRP Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)CC1 ZINC000219406353 568491370 /nfs/dbraw/zinc/49/13/70/568491370.db2.gz MGVSLLGNNBVJPG-UHFFFAOYSA-N 2 0 421.585 4.319 40 0 HIABRP Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(OC4CC[NH+](C)CC4)cc3)CC2)cc1 ZINC000219409902 568491393 /nfs/dbraw/zinc/49/13/93/568491393.db2.gz AMOCQVVOUGWJSJ-UHFFFAOYSA-N 2 0 421.585 4.319 40 0 HIABRP CC(C)[N@@H+]1CCOC[C@@]2(CC[C@H](C[NH2+]Cc3ccc(Cl)c(C(F)(F)F)c3)O2)C1 ZINC000306131595 568893852 /nfs/dbraw/zinc/89/38/52/568893852.db2.gz KJKFRCMFOHXFQC-VQIMIIECSA-N 2 0 420.903 4.107 40 0 HIABRP C[NH+](C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@@H+](Cc2cccs2)C1 ZINC000004237322 291263530 /nfs/dbraw/zinc/26/35/30/291263530.db2.gz GXCPVRRQLCSKLW-AZUAARDMSA-N 2 0 419.594 4.258 40 0 biogenic,in-vitro HIABRP CC(C)n1c(SCC[NH+]2CCCC2)nnc1[C@H]1CCC[N@H+](Cc2ccco2)C1 ZINC000026441119 568549558 /nfs/dbraw/zinc/54/95/58/568549558.db2.gz MUMLWARRVKLVNK-SFHVURJKSA-N 2 0 403.596 4.020 40 0 HIABRP COc1ccccc1C1(O)CC[NH+](Cc2cccc(OCC[NH+]3CCCCC3)c2)CC1 ZINC000019569266 558928314 /nfs/dbraw/zinc/92/83/14/558928314.db2.gz IMSGSUSRRFXJKP-UHFFFAOYSA-N 2 0 424.585 4.044 40 0 HIABRP C[NH+](C)Cc1cccc([C@H]2CCC[N@@H+]2Cc2cccc(OCc3ccccn3)c2)n1 ZINC000257304436 568805870 /nfs/dbraw/zinc/80/58/70/568805870.db2.gz SLQQCYRLGIENPO-RUZDIDTESA-N 2 0 402.542 4.454 40 0 HIABRP CC1CC[NH+](Cc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)cc2)CC1 ZINC000224785099 568596816 /nfs/dbraw/zinc/59/68/16/568596816.db2.gz SDVOUQIKEDTXTK-UHFFFAOYSA-N 2 0 405.586 4.444 40 0 HIABRP C[NH+]1CCC(n2ncc3c2-c2ccccc2OC32CC[NH+](Cc3ccco3)CC2)CC1 ZINC000306135750 568897672 /nfs/dbraw/zinc/89/76/72/568897672.db2.gz OZRPDSFWUCFWSX-UHFFFAOYSA-N 2 0 418.541 4.294 40 0 HIABRP O=C(NCc1ccccc1C[NH+]1CCCCC1)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000224848866 568600231 /nfs/dbraw/zinc/60/02/31/568600231.db2.gz SGJQANMPZQCKQP-XMMPIXPASA-N 2 0 423.576 4.340 40 0 HIABRP C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)C1 ZINC000009062624 569342146 /nfs/dbraw/zinc/34/21/46/569342146.db2.gz NLPHLKRYGNMNDE-KDURUIRLSA-N 2 0 406.014 4.036 40 0 HIABRP C[C@@H]1CCCC[NH+]1CCCc1nnc(CCC[N@H+]2CCCC[C@H]2C)n1-n1cccc1 ZINC000260574221 560869317 /nfs/dbraw/zinc/86/93/17/560869317.db2.gz QQDMIBARJXEJJS-FGZHOGPDSA-N 2 0 412.626 4.005 40 0 HIABRP Cc1ccc(C[N@H+]2CCC[C@]3(CN(Cc4cccnc4)CC34C[NH+](C(C)C)C4)CC2)o1 ZINC000306126121 568888833 /nfs/dbraw/zinc/88/88/33/568888833.db2.gz DNMDTXIKQSJFHO-RUZDIDTESA-N 2 0 422.617 4.182 40 0 HIABRP Fc1cc(C[NH+]2CCC3(C[C@H](C[NH+]4CCC(F)(F)CC4)O3)CC2)ccc1Cl ZINC000306143985 568905454 /nfs/dbraw/zinc/90/54/54/568905454.db2.gz YSRGJHBZSYCOCN-MRXNPFEDSA-N 2 0 402.888 4.334 40 0 HIABRP CC1(C)CC([N@@H+]2CC[C@](O)(c3ccccc3)[C@H](C(=O)c3ccccc3)C2)CC(C)(C)[NH2+]1 ZINC000004263174 569322513 /nfs/dbraw/zinc/32/25/13/569322513.db2.gz NEOJLOAKLIOQTH-HOFKKMOUSA-N 2 0 420.597 4.388 40 0 HIABRP CC1CC[NH+](CCCNC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)CC1 ZINC000022913989 558520825 /nfs/dbraw/zinc/52/08/25/558520825.db2.gz RJRCDDMWEKYHGS-UHFFFAOYSA-N 2 0 405.586 4.097 40 0 HIABRP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038831108 558816551 /nfs/dbraw/zinc/81/65/51/558816551.db2.gz QQVXPKRKWQNYEF-XMMPIXPASA-N 2 0 423.576 4.340 40 0 HIABRP C[NH+](C)Cc1cccc([C@@H]2CCC[N@@H+]2Cc2cccc(OCc3ccccn3)c2)n1 ZINC000257304437 568805820 /nfs/dbraw/zinc/80/58/20/568805820.db2.gz SLQQCYRLGIENPO-VWLOTQADSA-N 2 0 402.542 4.454 40 0 HIABRP Cc1ccc(C[NH+]2CCC(C(=O)NCc3ccccc3C[NH+]3CCCC3)CC2)cc1 ZINC000224790134 568596842 /nfs/dbraw/zinc/59/68/42/568596842.db2.gz KHFRBYFJOVCGJM-UHFFFAOYSA-N 2 0 405.586 4.119 40 0 HIABRP C[C@H]1CCC[N@H+](Cc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)cc2)C1 ZINC000224785204 568596865 /nfs/dbraw/zinc/59/68/65/568596865.db2.gz GHEBSXMFKMMUAS-NRFANRHFSA-N 2 0 405.586 4.444 40 0 HIABRP O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000224840014 568599522 /nfs/dbraw/zinc/59/95/22/568599522.db2.gz AWNOVGLRRYJTLV-UHFFFAOYSA-N 2 0 423.576 4.340 40 0 HIABRP O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000224840081 568599584 /nfs/dbraw/zinc/59/95/84/568599584.db2.gz QCNMZSXFJIGHFY-UHFFFAOYSA-N 2 0 423.576 4.340 40 0 HIABRP C[NH2+][C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35C=C[C@]12C)CC[C@@H]([NH2+]C)C4(C)C ZINC000021992836 568764368 /nfs/dbraw/zinc/76/43/68/568764368.db2.gz XWYXMXWLQCEYFS-SLZGVUNJSA-N 2 0 400.651 4.368 40 0 HIABRP COc1ccc(C[N@@H+]2CCC[C@@]3(C[NH+](Cc4ccccc4)CC34CN(C)C4)CC2)cc1 ZINC000306130152 568892575 /nfs/dbraw/zinc/89/25/75/568892575.db2.gz IXPRRPJJIFOPOB-SANMLTNESA-N 2 0 419.613 4.115 40 0 HIABRP C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2)C1 ZINC000038831705 558816880 /nfs/dbraw/zinc/81/68/80/558816880.db2.gz CCVHVQCGKBVPPQ-OAQYLSRUSA-N 2 0 405.586 4.444 40 0 HIABRP O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000047303559 558841993 /nfs/dbraw/zinc/84/19/93/558841993.db2.gz OJPKZNPCISWRCX-UHFFFAOYSA-N 2 0 405.586 4.201 40 0 HIABRP C[C@H]1CCCC[NH+]1CCCc1nnc(CCC[N@H+]2CCCC[C@@H]2C)n1-n1cccc1 ZINC000260574226 560869340 /nfs/dbraw/zinc/86/93/40/560869340.db2.gz QQDMIBARJXEJJS-VXKWHMMOSA-N 2 0 412.626 4.005 40 0 HIABRP Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(OC4CC[NH+](C)CC4)cc3)CC2)c1 ZINC000219408115 568491383 /nfs/dbraw/zinc/49/13/83/568491383.db2.gz CVEGGFVNOLIOTH-UHFFFAOYSA-N 2 0 421.585 4.319 40 0 HIABRP Cc1cccc(C[NH+]2CCC(C(=O)NCc3ccccc3C[NH+]3CCCC3)CC2)c1 ZINC000224790073 568596860 /nfs/dbraw/zinc/59/68/60/568596860.db2.gz FOCKOCDABYAXIT-UHFFFAOYSA-N 2 0 405.586 4.119 40 0 HIABRP O=C(NCc1ccccc1C[NH+]1CCCCC1)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000224848906 568600252 /nfs/dbraw/zinc/60/02/52/568600252.db2.gz SGJQANMPZQCKQP-DEOSSOPVSA-N 2 0 423.576 4.340 40 0 HIABRP C[NH+](C)CCn1ncc2c1-c1ccccc1OC21CC[NH+](Cc2ccsc2)CC1 ZINC000306132482 568894617 /nfs/dbraw/zinc/89/46/17/568894617.db2.gz LKPMSCDUXWQTSD-UHFFFAOYSA-N 2 0 408.571 4.057 40 0 HIABRP C[C@H](CC[C@@H](C)[n+]1cccc(Br)c1)[n+]1cccc(Br)c1 ZINC000001666263 557279490 /nfs/dbraw/zinc/27/94/90/557279490.db2.gz TULMUCDXOPUSJN-ZIAGYGMSSA-N 2 0 400.158 4.389 40 0 HIABRP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000038831179 558816720 /nfs/dbraw/zinc/81/67/20/558816720.db2.gz LNVDWMZULMPHER-UHFFFAOYSA-N 2 0 405.586 4.201 40 0 HIABRP C[C@H]1CCC[N@H+](Cc2ccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2)C1 ZINC000038831706 558816921 /nfs/dbraw/zinc/81/69/21/558816921.db2.gz CCVHVQCGKBVPPQ-NRFANRHFSA-N 2 0 405.586 4.444 40 0 HIABRP COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@H]2CCC[N@H+](Cc3cccc(C)c3)C2)[NH+](C)C1 ZINC000248133692 569316297 /nfs/dbraw/zinc/31/62/97/569316297.db2.gz NVOOLVRPFINNGN-ZDXQCDESSA-N 2 0 421.585 4.175 40 0 HIABRP CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009062658 569342168 /nfs/dbraw/zinc/34/21/68/569342168.db2.gz KDTLMNCNCGCWME-JOCHJYFZSA-N 2 0 406.014 4.323 40 0 HIABRP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038831125 558816519 /nfs/dbraw/zinc/81/65/19/558816519.db2.gz BOMDWESAZQDNSB-DEOSSOPVSA-N 2 0 423.576 4.340 40 0 HIABRP COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@@H]2CCC[N@H+](Cc3cccc(C)c3)C2)[NH+](C)C1 ZINC000019234970 569345290 /nfs/dbraw/zinc/34/52/90/569345290.db2.gz NVOOLVRPFINNGN-AKFKNWHVSA-N 2 0 421.585 4.175 40 0 HIABRP CC[C@H]1CCCC[N@@H+]1CCCNC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039757174 558688067 /nfs/dbraw/zinc/68/80/67/558688067.db2.gz SRJNBRBJAJGIHE-NRFANRHFSA-N 2 0 406.014 4.323 40 0 HIABRP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038831124 558816536 /nfs/dbraw/zinc/81/65/36/558816536.db2.gz BOMDWESAZQDNSB-XMMPIXPASA-N 2 0 423.576 4.340 40 0 HIABRP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000038831188 558816691 /nfs/dbraw/zinc/81/66/91/558816691.db2.gz VEBLRDBTDYVXBZ-UHFFFAOYSA-N 2 0 405.586 4.201 40 0 HIABRP CC1CC[NH+](Cc2ccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2)CC1 ZINC000038831685 558816935 /nfs/dbraw/zinc/81/69/35/558816935.db2.gz YEUKQJUHQQPCGK-UHFFFAOYSA-N 2 0 405.586 4.444 40 0 HIABRP C[C@]12C[C@@H](c3ccccc3)N(C(=O)c3ccc(OCCC[NH3+])cc3)[C@H]1CCCCC[NH2+]2 ZINC000257297008 568803482 /nfs/dbraw/zinc/80/34/82/568803482.db2.gz RFJJCIVSRFPMDD-GNKBHMEESA-N 2 0 421.585 4.292 40 0 HIABRP COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@H]2CCC[N@H+](Cc3cccc(C)c3)C2)[NH+](C)C1 ZINC000248133686 569316426 /nfs/dbraw/zinc/31/64/26/569316426.db2.gz NVOOLVRPFINNGN-WMTXJRDZSA-N 2 0 421.585 4.175 40 0 HIABRP C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)C1 ZINC000009062656 569342127 /nfs/dbraw/zinc/34/21/27/569342127.db2.gz BUZMHRZCBKJMKN-RTBURBONSA-N 2 0 406.014 4.036 40 0 HIABRP C[NH+](C)CCCC(=O)c1ccc2c(c1)CO[C@@]2(CCC[NH+](C)C)c1ccc(F)cc1 ZINC000065739414 569393185 /nfs/dbraw/zinc/39/31/85/569393185.db2.gz AQRPROCETRZTEF-VWLOTQADSA-N 2 0 412.549 4.466 40 0 in-vitro HIABRP CCOc1cc(CNCCC[NH2+]C)cc(Br)c1OCc1ccccc1 ZINC000008254046 557778313 /nfs/dbraw/zinc/77/83/13/557778313.db2.gz IHYXHIBIPRJEEV-UHFFFAOYSA-N 2 0 407.352 4.126 40 0 HIABRP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000038831409 558816755 /nfs/dbraw/zinc/81/67/55/558816755.db2.gz TWWKGULXYLKDGO-UHFFFAOYSA-N 2 0 423.576 4.340 40 0 HIABRP Cc1cccc(C[NH+]2CCC(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)CC2)c1 ZINC000038831227 558816770 /nfs/dbraw/zinc/81/67/70/558816770.db2.gz WFSHGICFGJOFDP-UHFFFAOYSA-N 2 0 405.586 4.119 40 0 HIABRP C[C@@H]1CCCC[NH+]1CCCc1nnc(CCC[N@H+]2CCCC[C@@H]2C)n1-n1cccc1 ZINC000225152772 568618195 /nfs/dbraw/zinc/61/81/95/568618195.db2.gz QQDMIBARJXEJJS-SZPZYZBQSA-N 2 0 412.626 4.005 40 0 HIABRP C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)C1 ZINC000009062679 569342179 /nfs/dbraw/zinc/34/21/79/569342179.db2.gz VSVDEHCWNNGKBR-KDURUIRLSA-N 2 0 406.014 4.036 40 0 HIABRP COCc1ccc(C[NH2+][C@H]2C[C@@H](Cc3cc(C[NH+]4CCCCC4)on3)C2(C)C)o1 ZINC000067889705 291264759 /nfs/dbraw/zinc/26/47/59/291264759.db2.gz AIYNHMVPBISZFJ-VGSWGCGISA-N 2 0 401.551 4.147 40 0 biogenic,in-vitro HIABRP CC1CC[NH+](Cc2ccc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)cc2)CC1 ZINC000038831694 558816951 /nfs/dbraw/zinc/81/69/51/558816951.db2.gz SKJLKNDHQNTJLD-UHFFFAOYSA-N 2 0 405.586 4.444 40 0 HIABRP Cc1ccc(C[N@H+]2CCC[C@@]3(CN(Cc4cccnc4)CC34C[NH+](C(C)C)C4)CC2)o1 ZINC000306126122 568888812 /nfs/dbraw/zinc/88/88/12/568888812.db2.gz DNMDTXIKQSJFHO-VWLOTQADSA-N 2 0 422.617 4.182 40 0 HIABRP C[C@@H](CC[C@H](C)[n+]1cccc(Br)c1)[n+]1cccc(Br)c1 ZINC000001666264 557279418 /nfs/dbraw/zinc/27/94/18/557279418.db2.gz TULMUCDXOPUSJN-KBPBESRZSA-N 2 0 400.158 4.389 40 0 HIABRP CC[NH+](CC)CCOC(=O)Nc1cc(C)c(NC(=O)OCC[NH+](CC)CC)c(C)c1 ZINC000004777576 557597143 /nfs/dbraw/zinc/59/71/43/557597143.db2.gz GBHGJZHSBDPASV-UHFFFAOYSA-N 2 0 422.570 4.084 40 0 HIABRP CCOc1cc(CNCCC[NH+](C)C)cc(Br)c1OCc1ccccc1 ZINC000008254045 557778196 /nfs/dbraw/zinc/77/81/96/557778196.db2.gz LBLAWSLYDLRVDP-UHFFFAOYSA-N 2 0 421.379 4.468 40 0 HIABRP C[N@H+](Cc1ccc2c(c1)OCCO2)C1CCC2(CC1)C[NH+](C)Cc1ccccc1O2 ZINC000019590891 558940885 /nfs/dbraw/zinc/94/08/85/558940885.db2.gz WVSPESVJYJEQLO-UHFFFAOYSA-N 2 0 408.542 4.095 40 0 HIABRP C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)C1 ZINC000009062680 569342172 /nfs/dbraw/zinc/34/21/72/569342172.db2.gz VSVDEHCWNNGKBR-OALUTQOASA-N 2 0 406.014 4.036 40 0 HIABRP C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)C1 ZINC000009062626 569342203 /nfs/dbraw/zinc/34/22/03/569342203.db2.gz NLPHLKRYGNMNDE-RTBURBONSA-N 2 0 406.014 4.036 40 0 HIABRP COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@@H]2CCC[N@H+](Cc3cccc(C)c3)C2)[NH+](C)C1 ZINC000019234972 569345340 /nfs/dbraw/zinc/34/53/40/569345340.db2.gz NVOOLVRPFINNGN-CQOQZXRMSA-N 2 0 421.585 4.175 40 0 HIABRP C[NH+](C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@@H+](Cc2ccccc2)C1 ZINC000004237323 291263557 /nfs/dbraw/zinc/26/35/57/291263557.db2.gz AMBGVWFHGMEKGZ-JTHBVZDNSA-N 2 0 413.565 4.196 40 0 biogenic,in-vitro HIABRP c1c2ccc(C3=[NH+]CCN3)cc2[nH]c1-c1ccc(Nc2ccc(C3=[NH+]CCN3)cc2)cc1 ZINC000001590356 557275048 /nfs/dbraw/zinc/27/50/48/557275048.db2.gz MORCXTJGGPPFBC-UHFFFAOYSA-N 2 0 420.520 4.278 40 0 HIABRP CC[NH+](CC)CCOc1ccc2ccccc2c1[C@H](Cc1ccccc1)[NH2+]CCO ZINC000001594066 557275322 /nfs/dbraw/zinc/27/53/22/557275322.db2.gz HPALWLAMKCOLKU-DEOSSOPVSA-N 2 0 406.570 4.426 40 0 HIABRP CCCC[NH+](CCCC)CCOC(=O)CC(=O)OCC[NH+](CCCC)CCCC ZINC000005419504 557652856 /nfs/dbraw/zinc/65/28/56/557652856.db2.gz UMEGGGAAADQKDE-UHFFFAOYSA-N 2 0 414.631 4.267 40 0 HIABRP Cc1ccccc1C[NH+]1CCC(C(=O)NCc2cccc(C[NH+]3CCCC3)c2)CC1 ZINC000038831207 558816746 /nfs/dbraw/zinc/81/67/46/558816746.db2.gz PTIKHGKAAPGOHC-UHFFFAOYSA-N 2 0 405.586 4.119 40 0 HIABRP C[NH2+]CCOc1cccc(C(=O)N2[C@H](c3ccccc3)C[C@]3(C)[NH2+]CCCCC[C@H]23)c1 ZINC000257259059 568792743 /nfs/dbraw/zinc/79/27/43/568792743.db2.gz KWRBLRDITQCTJX-GNKBHMEESA-N 2 0 421.585 4.163 40 0 HIABRP C[N@@H+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CC[NH+](Cc2cccs2)CC1 ZINC000248123156 569316314 /nfs/dbraw/zinc/31/63/14/569316314.db2.gz KUURAXLUFALKFQ-UWJYYQICSA-N 2 0 401.551 4.058 40 0 HIABRP CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039757173 558688048 /nfs/dbraw/zinc/68/80/48/558688048.db2.gz SRJNBRBJAJGIHE-OAQYLSRUSA-N 2 0 406.014 4.323 40 0 HIABRP c1ccc(C[n+]2ccc(-c3ccncc3)cc2)c(C[n+]2ccc(-c3ccncc3)cc2)c1 ZINC000014983466 558692506 /nfs/dbraw/zinc/69/25/06/558692506.db2.gz DCQKFSQZLFKPFN-UHFFFAOYSA-N 2 0 416.528 4.482 40 0 HIABRP Cc1cccc(C[NH+]2CCC(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)CC2)c1 ZINC000038831218 558816759 /nfs/dbraw/zinc/81/67/59/558816759.db2.gz PWGZEGUTBJYINH-UHFFFAOYSA-N 2 0 405.586 4.119 40 0 HIABRP C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)cc2)C1 ZINC000038831721 558816911 /nfs/dbraw/zinc/81/69/11/558816911.db2.gz IDTPRWYIRLBNCO-OAQYLSRUSA-N 2 0 405.586 4.444 40 0 HIABRP c1coc(C[NH+]2CCC3(CC2)Oc2ccccc2-c2c3cnn2CC[NH+]2CCCC2)c1 ZINC000306130563 568892998 /nfs/dbraw/zinc/89/29/98/568892998.db2.gz JJVBFFXKFHYXHX-UHFFFAOYSA-N 2 0 418.541 4.123 40 0 HIABRP CC1(C)CC([N@@H+]2CC[C@@](O)(c3ccccc3)[C@H](C(=O)c3ccccc3)C2)CC(C)(C)[NH2+]1 ZINC000004263175 569322529 /nfs/dbraw/zinc/32/25/29/569322529.db2.gz NEOJLOAKLIOQTH-WNCULLNHSA-N 2 0 420.597 4.388 40 0 HIABRP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038831109 558816560 /nfs/dbraw/zinc/81/65/60/558816560.db2.gz QQVXPKRKWQNYEF-DEOSSOPVSA-N 2 0 423.576 4.340 40 0 HIABRP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000038831429 558816741 /nfs/dbraw/zinc/81/67/41/558816741.db2.gz JRQMLVIQVXESJN-UHFFFAOYSA-N 2 0 423.576 4.340 40 0 HIABRP Cc1cccc(Nc2cc(C)[nH+]c(C3CC[NH+](CC(=O)N4CCCCC4)CC3)c2)n1 ZINC000257220731 568782082 /nfs/dbraw/zinc/78/20/82/568782082.db2.gz DLXPEMRNKGXWES-UHFFFAOYSA-N 2 0 407.562 4.029 40 0 HIABRP CC1(C)CC([N@@H+]2CC[C@@](O)(c3ccccc3)[C@@H](C(=O)c3ccccc3)C2)CC(C)(C)[NH2+]1 ZINC000012139855 569042807 /nfs/dbraw/zinc/04/28/07/569042807.db2.gz NEOJLOAKLIOQTH-YIXXDRMTSA-N 2 0 420.597 4.388 40 0 HIABRP CC[NH+](CC)CCOc1ccc2ccccc2c1[C@@H](Cc1ccccc1)[NH2+]CCO ZINC000006382326 557700747 /nfs/dbraw/zinc/70/07/47/557700747.db2.gz HPALWLAMKCOLKU-XMMPIXPASA-N 2 0 406.570 4.426 40 0 HIABRP CC(C)[N@@H+]1CCOC[C@@]2(CC[C@H](C[NH2+]Cc3ccc(-c4ccc(Cl)cc4)o3)O2)C1 ZINC000248146645 568747688 /nfs/dbraw/zinc/74/76/88/568747688.db2.gz FBJOQKKBNPBUNL-FYYLOGMGSA-N 2 0 418.965 4.348 40 0 HIABRP O[C@H]1CC[C@H]2C[N@@H+]3CCc4c5ccccc5[nH]c4[C@H]3C[C@@H]2[C@@H]1C[NH2+]Cc1ccccc1 ZINC000004429924 557554778 /nfs/dbraw/zinc/55/47/78/557554778.db2.gz ZUWKRYJSHNVYBR-FKGHCGTHSA-N 2 0 415.581 4.264 40 0 HIABRP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000038831438 558816694 /nfs/dbraw/zinc/81/66/94/558816694.db2.gz BJYVDIROUJPTEC-UHFFFAOYSA-N 2 0 423.576 4.340 40 0 HIABRP C[C@H]1CCC[N@H+](Cc2ccc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)cc2)C1 ZINC000038831722 558816860 /nfs/dbraw/zinc/81/68/60/558816860.db2.gz IDTPRWYIRLBNCO-NRFANRHFSA-N 2 0 405.586 4.444 40 0 HIABRP COc1ccc(C[N@@H+]2CCC[C@]3(C[NH+](Cc4ccccc4)CC34CN(C)C4)CC2)cc1 ZINC000306130151 568892454 /nfs/dbraw/zinc/89/24/54/568892454.db2.gz IXPRRPJJIFOPOB-AREMUKBSSA-N 2 0 419.613 4.115 40 0 HIABRP c1cc(C[NH+]2CCC3(CC2)Oc2ccccc2-c2c3cnn2CC[NH+]2CCCC2)co1 ZINC000306139120 568900952 /nfs/dbraw/zinc/90/09/52/568900952.db2.gz SPVMBGPTNWWJFV-UHFFFAOYSA-N 2 0 418.541 4.123 40 0 HIABRP C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)C1 ZINC000009062654 569342186 /nfs/dbraw/zinc/34/21/86/569342186.db2.gz BUZMHRZCBKJMKN-KDURUIRLSA-N 2 0 406.014 4.036 40 0 HIABRP C[NH+](C)CCCC(=O)c1ccc2c(c1)CO[C@]2(CCC[NH+](C)C)c1ccc(F)cc1 ZINC000065739416 569393209 /nfs/dbraw/zinc/39/32/09/569393209.db2.gz AQRPROCETRZTEF-RUZDIDTESA-N 2 0 412.549 4.466 40 0 in-vitro HIABRP CC[C@H]1CCCC[N@@H+]1CCCNC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039753779 558687219 /nfs/dbraw/zinc/68/72/19/558687219.db2.gz NLNUCNXHYMQXBH-QFIPXVFZSA-N 2 0 406.014 4.323 40 0 HIABRP C[C@H](CC[C@H](C)[n+]1cccc(Br)c1)[n+]1cccc(Br)c1 ZINC000017290106 558826564 /nfs/dbraw/zinc/82/65/64/558826564.db2.gz TULMUCDXOPUSJN-OKILXGFUSA-N 2 0 400.158 4.389 40 0 HIABRP Cc1ccccc1C[NH+]1CCC(C(=O)NCc2ccccc2C[NH+]2CCCC2)CC1 ZINC000224790002 568596779 /nfs/dbraw/zinc/59/67/79/568596779.db2.gz LBRGBKKEKBVLMJ-UHFFFAOYSA-N 2 0 405.586 4.119 40 0 HIABRP C[N@@H+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CC[NH+](Cc2cccs2)CC1 ZINC000019587743 558939812 /nfs/dbraw/zinc/93/98/12/558939812.db2.gz KUURAXLUFALKFQ-LAUBAEHRSA-N 2 0 401.551 4.058 40 0 HIABRP C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CC[NH+](Cc2cccs2)CC1 ZINC000019587745 558939844 /nfs/dbraw/zinc/93/98/44/558939844.db2.gz KUURAXLUFALKFQ-DYESRHJHSA-N 2 0 401.551 4.058 40 0 HIABRP C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)C1 ZINC000009062655 569342161 /nfs/dbraw/zinc/34/21/61/569342161.db2.gz BUZMHRZCBKJMKN-OALUTQOASA-N 2 0 406.014 4.036 40 0 HIABRP CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039753778 558687258 /nfs/dbraw/zinc/68/72/58/558687258.db2.gz NLNUCNXHYMQXBH-JOCHJYFZSA-N 2 0 406.014 4.323 40 0 HIABRP Cc1ccc(C[NH+]2CCC(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)CC2)cc1 ZINC000038831247 558816779 /nfs/dbraw/zinc/81/67/79/558816779.db2.gz RKRDBIIWAZKFDK-UHFFFAOYSA-N 2 0 405.586 4.119 40 0 HIABRP C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)C1 ZINC000009062625 569342154 /nfs/dbraw/zinc/34/21/54/569342154.db2.gz NLPHLKRYGNMNDE-OALUTQOASA-N 2 0 406.014 4.036 40 0 HIABRP C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)C1 ZINC000009062681 569342212 /nfs/dbraw/zinc/34/22/12/569342212.db2.gz VSVDEHCWNNGKBR-RTBURBONSA-N 2 0 406.014 4.036 40 0 HIABRP