smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc(NCC[NH+](C)C)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000000625890 557022179 /nfs/dbraw/zinc/02/21/79/557022179.db2.gz PGRZYKLQKOJFFL-ZDUSSCGKSA-N 1 0 402.455 -0.163 50 0 HBAARO Cn1c2nc(NCC[NH+](C)C)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000000625893 557022203 /nfs/dbraw/zinc/02/22/03/557022203.db2.gz PGRZYKLQKOJFFL-CYBMUJFWSA-N 1 0 402.455 -0.163 50 0 HBAARO Cc1ccccc1OC[C@H](O)Cn1c(N2CC[NH2+]CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000850887 568712096 /nfs/dbraw/zinc/71/20/96/568712096.db2.gz QGWKEGSFUZZXRY-CQSZACIVSA-N 1 0 414.466 -0.419 50 0 HBAARO Cc1ccccc1OC[C@@H](O)Cn1c(N2CC[NH2+]CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000850888 568712043 /nfs/dbraw/zinc/71/20/43/568712043.db2.gz QGWKEGSFUZZXRY-AWEZNQCLSA-N 1 0 414.466 -0.419 50 0 HBAARO Cn1c2nc(N3CC[NH2+]CC3)n(C[C@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000002439170 569400138 /nfs/dbraw/zinc/40/01/38/569400138.db2.gz MXEXNHHKAQECFK-AWEZNQCLSA-N 1 0 414.466 -0.717 50 0 HBAARO Cn1c2nc(N3CC[NH2+]CC3)n(C[C@@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000002439171 569400131 /nfs/dbraw/zinc/40/01/31/569400131.db2.gz MXEXNHHKAQECFK-CQSZACIVSA-N 1 0 414.466 -0.717 50 0 HBAARO CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1 ZINC000003830995 557499145 /nfs/dbraw/zinc/49/91/45/557499145.db2.gz OJMMVQQUTAEWLP-KFRBVKTCSA-N 1 0 406.545 -0.857 50 0 HBAARO CCC[C@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1 ZINC000003830996 557499028 /nfs/dbraw/zinc/49/90/28/557499028.db2.gz OJMMVQQUTAEWLP-VYIQJDKMSA-N 1 0 406.545 -0.857 50 0 HBAARO CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1 ZINC000003830997 557499070 /nfs/dbraw/zinc/49/90/70/557499070.db2.gz OJMMVQQUTAEWLP-WLKMJGOVSA-N 1 0 406.545 -0.857 50 0 HBAARO CCC[C@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1 ZINC000003830998 557499100 /nfs/dbraw/zinc/49/91/00/557499100.db2.gz OJMMVQQUTAEWLP-RNYKZQCXSA-N 1 0 406.545 -0.857 50 0 HBAARO CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1 ZINC000003977950 569255204 /nfs/dbraw/zinc/25/52/04/569255204.db2.gz OJMMVQQUTAEWLP-AWPVFWJPSA-N 1 0 406.545 -0.857 50 0 HBAARO CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1 ZINC000003977951 568931069 /nfs/dbraw/zinc/93/10/69/568931069.db2.gz OJMMVQQUTAEWLP-LPSAIEBYSA-N 1 0 406.545 -0.857 50 0 biogenic,in-man HBAARO CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1 ZINC000003982483 569060723 /nfs/dbraw/zinc/06/07/23/569060723.db2.gz OJMMVQQUTAEWLP-KIDUDLJLSA-N 1 0 406.545 -0.857 50 0 biogenic,fda HBAARO CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1 ZINC000004081954 568939170 /nfs/dbraw/zinc/93/91/70/568939170.db2.gz OJMMVQQUTAEWLP-WPMZVPFKSA-N 1 0 406.545 -0.857 50 0 biogenic HBAARO COC(=O)[C@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(C)C ZINC000004159330 1069104779 /nfs/dbraw/zinc/10/47/79/1069104779.db2.gz LWOGIKDMKDMDKI-SRCQZFHVSA-N 1 0 422.482 -0.803 50 0 HBAARO COC(=O)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(C)C ZINC000004159332 1069104582 /nfs/dbraw/zinc/10/45/82/1069104582.db2.gz LWOGIKDMKDMDKI-XGWLTEMNSA-N 1 0 422.482 -0.803 50 0 HBAARO Cn1c2nc(N3CCOCC3)n(CCCNC3=[NH+]CCCC3)c2c(=O)n(C)c1=O ZINC000004167731 560197261 /nfs/dbraw/zinc/19/72/61/560197261.db2.gz SEAUGKBGGSQBDQ-UHFFFAOYSA-N 1 0 403.487 -0.168 50 0 biogenic,in-vitro HBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccccc1 ZINC000004328807 558260692 /nfs/dbraw/zinc/26/06/92/558260692.db2.gz QTAIJLKNNSAFCQ-MRXNPFEDSA-N 1 0 412.512 -0.392 50 0 HBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccccc1 ZINC000004328809 558260815 /nfs/dbraw/zinc/26/08/15/558260815.db2.gz QTAIJLKNNSAFCQ-INIZCTEOSA-N 1 0 412.512 -0.392 50 0 HBAARO C[NH+](C)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F ZINC000004337059 558421006 /nfs/dbraw/zinc/42/10/06/558421006.db2.gz RUUSUVALIFEOJS-CQSZACIVSA-N 1 0 420.438 -0.894 50 0 HBAARO C[NH+](C)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F ZINC000004337060 558421027 /nfs/dbraw/zinc/42/10/27/558421027.db2.gz RUUSUVALIFEOJS-AWEZNQCLSA-N 1 0 420.438 -0.894 50 0 HBAARO C[NH+](C)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000004337074 558420939 /nfs/dbraw/zinc/42/09/39/558420939.db2.gz BIISOOWRVKWQNE-CQSZACIVSA-N 1 0 418.903 -0.519 50 0 HBAARO C[NH+](C)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000004337077 558420981 /nfs/dbraw/zinc/42/09/81/558420981.db2.gz BIISOOWRVKWQNE-AWEZNQCLSA-N 1 0 418.903 -0.519 50 0 HBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@H]1OCCN1C(=O)c1ccc2c(c1)OCO2 ZINC000004337198 558421409 /nfs/dbraw/zinc/42/14/09/558421409.db2.gz IFUXJHHXPDNPRP-QGZVFWFLSA-N 1 0 420.466 -0.212 50 0 HBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc2c(c1)OCO2 ZINC000004337206 558421430 /nfs/dbraw/zinc/42/14/30/558421430.db2.gz IFUXJHHXPDNPRP-KRWDZBQOSA-N 1 0 420.466 -0.212 50 0 HBAARO C[NH+](C)CCCNC(=O)C(=O)NC[C@H]1OCCN1C(=O)c1ccc2c(c1)OCO2 ZINC000004337246 558421472 /nfs/dbraw/zinc/42/14/72/558421472.db2.gz YTTJDYGABAXZNN-MRXNPFEDSA-N 1 0 406.439 -0.602 50 0 HBAARO C[NH+](C)CCCNC(=O)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc2c(c1)OCO2 ZINC000004337253 558421421 /nfs/dbraw/zinc/42/14/21/558421421.db2.gz YTTJDYGABAXZNN-INIZCTEOSA-N 1 0 406.439 -0.602 50 0 HBAARO C[NH+](C)CCCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000004337336 558421739 /nfs/dbraw/zinc/42/17/39/558421739.db2.gz IWAJVKYTNLKUOI-OAHLLOKOSA-N 1 0 416.475 -0.643 50 0 HBAARO C[NH+](C)CCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000004337340 558421764 /nfs/dbraw/zinc/42/17/64/558421764.db2.gz IWAJVKYTNLKUOI-HNNXBMFYSA-N 1 0 416.475 -0.643 50 0 HBAARO Cc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCC[NH+](C)C)cc1 ZINC000004337420 558421753 /nfs/dbraw/zinc/42/17/53/558421753.db2.gz LBYKZKHBISLZPK-MRXNPFEDSA-N 1 0 412.512 -0.474 50 0 HBAARO Cc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCC[NH+](C)C)cc1 ZINC000004337426 558422104 /nfs/dbraw/zinc/42/21/04/558422104.db2.gz LBYKZKHBISLZPK-INIZCTEOSA-N 1 0 412.512 -0.474 50 0 HBAARO Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCC[NH+](C)C)cc1 ZINC000004338567 558426335 /nfs/dbraw/zinc/42/63/35/558426335.db2.gz LHWAQCAPVDDJMG-MRXNPFEDSA-N 1 0 412.512 -0.474 50 0 HBAARO Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCC[NH+](C)C)cc1 ZINC000004338573 558426316 /nfs/dbraw/zinc/42/63/16/558426316.db2.gz LHWAQCAPVDDJMG-INIZCTEOSA-N 1 0 412.512 -0.474 50 0 HBAARO C[NH+](C)CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000004338738 558426343 /nfs/dbraw/zinc/42/63/43/558426343.db2.gz AUGCECLPOUGDNI-OAHLLOKOSA-N 1 0 416.475 -0.643 50 0 HBAARO C[NH+](C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000004338743 558426263 /nfs/dbraw/zinc/42/62/63/558426263.db2.gz AUGCECLPOUGDNI-HNNXBMFYSA-N 1 0 416.475 -0.643 50 0 HBAARO C[NH+](C)CCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1 ZINC000004554432 558721993 /nfs/dbraw/zinc/72/19/93/558721993.db2.gz WJTQLSAPEFRQNV-INIZCTEOSA-N 1 0 406.483 -0.027 50 0 HBAARO C[NH+](C)CCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1 ZINC000004554435 558721998 /nfs/dbraw/zinc/72/19/98/558721998.db2.gz WJTQLSAPEFRQNV-MRXNPFEDSA-N 1 0 406.483 -0.027 50 0 HBAARO Cc1cccc(OC[C@H](O)Cn2c(NCC[NH3+])nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000005461104 560592805 /nfs/dbraw/zinc/59/28/05/560592805.db2.gz PAJZEGXRVHBZBL-CYBMUJFWSA-N 1 0 402.455 -0.447 50 0 HBAARO Cc1cccc(OC[C@@H](O)Cn2c(NCC[NH3+])nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000005461111 560592870 /nfs/dbraw/zinc/59/28/70/560592870.db2.gz PAJZEGXRVHBZBL-ZDUSSCGKSA-N 1 0 402.455 -0.447 50 0 HBAARO Cn1c2nc(N3CC[NH2+]CC3)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000005461292 560592944 /nfs/dbraw/zinc/59/29/44/560592944.db2.gz HGNFZDIUVNUZJU-ZDUSSCGKSA-N 1 0 400.439 -0.727 50 0 HBAARO Cn1c2nc(N3CC[NH2+]CC3)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000005461303 560592958 /nfs/dbraw/zinc/59/29/58/560592958.db2.gz HGNFZDIUVNUZJU-CYBMUJFWSA-N 1 0 400.439 -0.727 50 0 HBAARO CCC[C@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1 ZINC000005469936 560592542 /nfs/dbraw/zinc/59/25/42/560592542.db2.gz OJMMVQQUTAEWLP-KDXUHNGTSA-N 1 0 406.545 -0.857 50 0 HBAARO CCC[C@H]1C[C@H](C(=O)N[C@H]([C@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1 ZINC000005469942 560592504 /nfs/dbraw/zinc/59/25/04/560592504.db2.gz OJMMVQQUTAEWLP-SIQBUBMXSA-N 1 0 406.545 -0.857 50 0 HBAARO COc1ccc(OC[C@@H](O)Cn2c(NCC[NH3+])nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000006444861 569052895 /nfs/dbraw/zinc/05/28/95/569052895.db2.gz RGNBWDBFWRKGDB-NSHDSACASA-N 1 0 404.427 -0.758 50 0 HBAARO COc1ccc(OC[C@H](O)Cn2c(NCC[NH3+])nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000006444862 569052853 /nfs/dbraw/zinc/05/28/53/569052853.db2.gz RGNBWDBFWRKGDB-LLVKDONJSA-N 1 0 404.427 -0.758 50 0 HBAARO COc1ccc(OC[C@@H](O)Cn2c(NCC[NH3+])nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000006444927 557702725 /nfs/dbraw/zinc/70/27/25/557702725.db2.gz UGGPKROURWAUNA-LBPRGKRZSA-N 1 0 418.454 -0.747 50 0 HBAARO COc1ccc(OC[C@H](O)Cn2c(NCC[NH3+])nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000006444930 557702652 /nfs/dbraw/zinc/70/26/52/557702652.db2.gz UGGPKROURWAUNA-GFCCVEGCSA-N 1 0 418.454 -0.747 50 0 HBAARO Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)NCC[NH+](CCO)CCO)cc1 ZINC000006597054 569069307 /nfs/dbraw/zinc/06/93/07/569069307.db2.gz LFUIEILKWGQWRJ-GOSISDBHSA-N 1 0 413.540 -0.059 50 0 HBAARO Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)NCC[NH+](CCO)CCO)cc1 ZINC000006597056 569069303 /nfs/dbraw/zinc/06/93/03/569069303.db2.gz LFUIEILKWGQWRJ-SFHVURJKSA-N 1 0 413.540 -0.059 50 0 HBAARO Cn1c2ncn(CC(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)c2c(=O)n(C)c1=O ZINC000006657478 569082844 /nfs/dbraw/zinc/08/28/44/569082844.db2.gz INRFCZRKJZFHCZ-ZDUSSCGKSA-N 1 0 400.439 -0.020 50 0 HBAARO Cn1c2ncn(CC(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)c2c(=O)n(C)c1=O ZINC000006657479 569082884 /nfs/dbraw/zinc/08/28/84/569082884.db2.gz INRFCZRKJZFHCZ-CYBMUJFWSA-N 1 0 400.439 -0.020 50 0 HBAARO C[NH+](C)CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1 ZINC000008684094 571101379 /nfs/dbraw/zinc/10/13/79/571101379.db2.gz LKOCNWRRGGMCPX-GFCCVEGCSA-N 1 0 404.514 -0.721 50 0 HBAARO C[NH+](C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1 ZINC000008684095 571101292 /nfs/dbraw/zinc/10/12/92/571101292.db2.gz LKOCNWRRGGMCPX-LBPRGKRZSA-N 1 0 404.514 -0.721 50 0 HBAARO CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCC[NH+](C)C)C2)CC1 ZINC000008812170 571120973 /nfs/dbraw/zinc/12/09/73/571120973.db2.gz HIESNBOGFAGEMM-HNNXBMFYSA-N 1 0 419.548 -0.605 50 0 HBAARO Cn1cnc2c1c(=O)n(CC(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1)c(=O)n2C ZINC000009377535 571253228 /nfs/dbraw/zinc/25/32/28/571253228.db2.gz DIBFVTRRRPUKRR-ZDUSSCGKSA-N 1 0 400.439 -0.020 50 0 HBAARO Cn1cnc2c1c(=O)n(CC(=O)NC[C@H](c1ccco1)[NH+]1CCCC1)c(=O)n2C ZINC000009377536 571253117 /nfs/dbraw/zinc/25/31/17/571253117.db2.gz DIBFVTRRRPUKRR-CYBMUJFWSA-N 1 0 400.439 -0.020 50 0 HBAARO Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCC[NH+]1CCC(C(N)=O)CC1 ZINC000009421533 571257203 /nfs/dbraw/zinc/25/72/03/571257203.db2.gz WGLFLSDWWFGJAV-UHFFFAOYSA-N 1 0 401.471 -0.120 50 0 HBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cccs1 ZINC000009600501 571272957 /nfs/dbraw/zinc/27/29/57/571272957.db2.gz NFKWTHLGCZFGOR-CYBMUJFWSA-N 1 0 418.541 -0.331 50 0 HBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1 ZINC000009600502 571272930 /nfs/dbraw/zinc/27/29/30/571272930.db2.gz NFKWTHLGCZFGOR-ZDUSSCGKSA-N 1 0 418.541 -0.331 50 0 HBAARO C[NH+](C)CCCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cccs1 ZINC000009600505 571272959 /nfs/dbraw/zinc/27/29/59/571272959.db2.gz YJJBMZUNERGGOQ-GFCCVEGCSA-N 1 0 404.514 -0.721 50 0 HBAARO C[NH+](C)CCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1 ZINC000009600506 571272928 /nfs/dbraw/zinc/27/29/28/571272928.db2.gz YJJBMZUNERGGOQ-LBPRGKRZSA-N 1 0 404.514 -0.721 50 0 HBAARO Cc1c(C)n2c(nc3c2c(=O)n(C)c(=O)n3C)n1CCC[NH+]1CCC(C(N)=O)CC1 ZINC000010049460 571294419 /nfs/dbraw/zinc/29/44/19/571294419.db2.gz SZNPZLYPCDYMEL-UHFFFAOYSA-N 1 0 415.498 -0.109 50 0 HBAARO Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)n1CCC[NH+]1CCC(C(N)=O)CC1 ZINC000010049523 571294608 /nfs/dbraw/zinc/29/46/08/571294608.db2.gz BSGYNHDMYGRSMT-UHFFFAOYSA-N 1 0 401.471 -0.418 50 0 HBAARO Cc1c(C)n2c(nc3c2c(=O)n(C)c(=O)n3C)n1CC[NH+]1CCC(C(N)=O)CC1 ZINC000010233883 571297733 /nfs/dbraw/zinc/29/77/33/571297733.db2.gz OEBSKAWJNJDBIC-UHFFFAOYSA-N 1 0 401.471 -0.499 50 0 HBAARO NC(=O)[C@@H]1CCC[N@H+](CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 ZINC000012972525 558489402 /nfs/dbraw/zinc/48/94/02/558489402.db2.gz FYYJHCPCTWDONC-MRXNPFEDSA-N 1 0 424.523 -0.479 50 0 HBAARO NC(=O)[C@H]1CCC[N@H+](CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 ZINC000012972527 558489352 /nfs/dbraw/zinc/48/93/52/558489352.db2.gz FYYJHCPCTWDONC-INIZCTEOSA-N 1 0 424.523 -0.479 50 0 HBAARO Cc1ccccc1OC[C@@H](O)Cn1c(NCC[NH3+])nc2c1c(=O)n(C)c(=O)n2C ZINC000013452656 557772188 /nfs/dbraw/zinc/77/21/88/557772188.db2.gz WYMJKOHHKQCFOB-ZDUSSCGKSA-N 1 0 402.455 -0.447 50 0 HBAARO Cc1ccccc1OC[C@H](O)Cn1c(NCC[NH3+])nc2c1c(=O)n(C)c(=O)n2C ZINC000013452660 557772285 /nfs/dbraw/zinc/77/22/85/557772285.db2.gz WYMJKOHHKQCFOB-CYBMUJFWSA-N 1 0 402.455 -0.447 50 0 HBAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@]21c2cc(Cl)ccc2NC1=O ZINC000013572903 558542686 /nfs/dbraw/zinc/54/26/86/558542686.db2.gz KJHSXFHMBDDTOP-NFWAQSGPSA-N 1 0 420.853 -0.028 50 0 HBAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@]21c2cc(Cl)ccc2NC1=O ZINC000013572905 558542673 /nfs/dbraw/zinc/54/26/73/558542673.db2.gz KJHSXFHMBDDTOP-OUFKLWKOSA-N 1 0 420.853 -0.028 50 0 HBAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@]21c2cccc(Cl)c2NC1=O ZINC000013574646 558543201 /nfs/dbraw/zinc/54/32/01/558543201.db2.gz PDGSHFYEXOKJPC-BNVDUDBASA-N 1 0 420.853 -0.028 50 0 HBAARO CC(=O)Cn1c(=O)c2c(nc3n2cc(C)n3CCC[NH+]2CCOCC2)n(C)c1=O ZINC000013733148 558587647 /nfs/dbraw/zinc/58/76/47/558587647.db2.gz OADZYGFDBWASBM-UHFFFAOYSA-N 1 0 402.455 -0.231 50 0 HBAARO Cc1ccc(OC[C@@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000013810688 558595552 /nfs/dbraw/zinc/59/55/52/558595552.db2.gz UIJZHVBEQKOAJS-AWEZNQCLSA-N 1 0 414.466 -0.419 50 0 HBAARO Cc1ccc(OC[C@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000013810689 558595581 /nfs/dbraw/zinc/59/55/81/558595581.db2.gz UIJZHVBEQKOAJS-CQSZACIVSA-N 1 0 414.466 -0.419 50 0 HBAARO Cn1c2nc(NCC[NH+](C)C)n(C[C@@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000013810826 558595621 /nfs/dbraw/zinc/59/56/21/558595621.db2.gz PPRDOQLRVHNYTJ-CQSZACIVSA-N 1 0 416.482 -0.153 50 0 HBAARO Cn1c2nc(NCC[NH+](C)C)n(C[C@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000013810827 558595525 /nfs/dbraw/zinc/59/55/25/558595525.db2.gz PPRDOQLRVHNYTJ-AWEZNQCLSA-N 1 0 416.482 -0.153 50 0 HBAARO Cc1cccc(OC[C@@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000013810830 558595630 /nfs/dbraw/zinc/59/56/30/558595630.db2.gz BLMDVTLAADKDGN-AWEZNQCLSA-N 1 0 414.466 -0.419 50 0 HBAARO Cc1cccc(OC[C@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000013810831 558595603 /nfs/dbraw/zinc/59/56/03/558595603.db2.gz BLMDVTLAADKDGN-CQSZACIVSA-N 1 0 414.466 -0.419 50 0 HBAARO O=C1C[C@H]([NH+]2CCC(C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)C(=O)N1 ZINC000015080834 558719017 /nfs/dbraw/zinc/71/90/17/558719017.db2.gz KCSQBQLFYWOUGL-INIZCTEOSA-N 1 0 414.528 -0.598 50 0 HBAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@@]21c2cc(Cl)ccc2NC1=O ZINC000016022118 558767805 /nfs/dbraw/zinc/76/78/05/558767805.db2.gz KJHSXFHMBDDTOP-IBWPGLOJSA-N 1 0 420.853 -0.028 50 0 HBAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@@]21c2cc(Cl)ccc2NC1=O ZINC000016022119 558767935 /nfs/dbraw/zinc/76/79/35/558767935.db2.gz KJHSXFHMBDDTOP-WGDDSDEBSA-N 1 0 420.853 -0.028 50 0 HBAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@@]21c2cccc(Cl)c2NC1=O ZINC000016024702 558768649 /nfs/dbraw/zinc/76/86/49/558768649.db2.gz PDGSHFYEXOKJPC-IPJQRFBASA-N 1 0 420.853 -0.028 50 0 HBAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@@]21c2cccc(Cl)c2NC1=O ZINC000016024704 558768612 /nfs/dbraw/zinc/76/86/12/558768612.db2.gz PDGSHFYEXOKJPC-PRKYJLDLSA-N 1 0 420.853 -0.028 50 0 HBAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@@]21c2cc(F)ccc2NC1=O ZINC000016025173 558769163 /nfs/dbraw/zinc/76/91/63/558769163.db2.gz RMMJLMWNKADNFU-IBWPGLOJSA-N 1 0 404.398 -0.542 50 0 HBAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@@]21c2cc(F)ccc2NC1=O ZINC000016025175 558769189 /nfs/dbraw/zinc/76/91/89/558769189.db2.gz RMMJLMWNKADNFU-WGDDSDEBSA-N 1 0 404.398 -0.542 50 0 HBAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000016026509 569026566 /nfs/dbraw/zinc/02/65/66/569026566.db2.gz KLXOIGRIWSHALA-YZSUMWKZSA-N 1 0 412.446 -0.149 50 0 biogenic HBAARO CC(=O)OC[C@H]1O[C@@H](SC(N)=[NH2+])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000019899161 519756523 /nfs/dbraw/zinc/75/65/23/519756523.db2.gz KFSDELSPBPIZQI-RGDJUOJXSA-N 1 0 406.413 -0.304 50 0 in-vitro HBAARO C(CN1CCOCCOCCOCC1)OCC[NH+]1CCOCCOCCOCC1 ZINC000020083554 558331025 /nfs/dbraw/zinc/33/10/25/558331025.db2.gz FNAQYAOMKFNEET-UHFFFAOYSA-N 1 0 420.547 -0.266 50 0 HBAARO Cc1nc2c(c(C)c1CCC(=O)NCCN1CC[NH+](C)CC1)c(=O)n(C)c(=O)n2C ZINC000020283920 568596959 /nfs/dbraw/zinc/59/69/59/568596959.db2.gz DCVNUTUSGGCSOY-UHFFFAOYSA-N 1 0 416.526 -0.455 50 0 HBAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(CC(N)=O)c2c(=O)[nH]c1=O ZINC000020354964 558357203 /nfs/dbraw/zinc/35/72/03/558357203.db2.gz CVEXGECQGJWSOD-UHFFFAOYSA-N 1 0 411.466 -0.774 50 0 HBAARO C[NH+]1CCN(CCNC(=O)[C@@H](CCS(C)(=O)=O)N2Cc3ccccc3C2=O)CC1 ZINC000020531498 568627262 /nfs/dbraw/zinc/62/72/62/568627262.db2.gz XDAQWPDETGOVPD-GOSISDBHSA-N 1 0 422.551 -0.191 50 0 HBAARO C[NH+]1CCN(CCNC(=O)[C@H](CCS(C)(=O)=O)N2Cc3ccccc3C2=O)CC1 ZINC000020531499 568627405 /nfs/dbraw/zinc/62/74/05/568627405.db2.gz XDAQWPDETGOVPD-SFHVURJKSA-N 1 0 422.551 -0.191 50 0 HBAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@]21c2cccc(Cl)c2NC1=O ZINC000020566462 523807275 /nfs/dbraw/zinc/80/72/75/523807275.db2.gz PDGSHFYEXOKJPC-GNEJLTCGSA-N 1 0 420.853 -0.028 50 0 HBAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@]21c2cc(F)ccc2NC1=O ZINC000020567177 523806996 /nfs/dbraw/zinc/80/69/96/523806996.db2.gz RMMJLMWNKADNFU-NFWAQSGPSA-N 1 0 404.398 -0.542 50 0 HBAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@]21c2cc(F)ccc2NC1=O ZINC000020567179 523807099 /nfs/dbraw/zinc/80/70/99/523807099.db2.gz RMMJLMWNKADNFU-OUFKLWKOSA-N 1 0 404.398 -0.542 50 0 HBAARO CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)NCC[NH+](C)C)C2)CC1 ZINC000020687109 568640339 /nfs/dbraw/zinc/64/03/39/568640339.db2.gz HIESNBOGFAGEMM-OAHLLOKOSA-N 1 0 419.548 -0.605 50 0 HBAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000020758747 568642008 /nfs/dbraw/zinc/64/20/08/568642008.db2.gz KLXOIGRIWSHALA-ONBJRVCNSA-N 1 0 412.446 -0.149 50 0 biogenic HBAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@@]21c2cccc(C)c2NC1=O ZINC000020760352 568458065 /nfs/dbraw/zinc/45/80/65/568458065.db2.gz UEXJIPYCFBYMMO-AUKZQPGHSA-N 1 0 400.435 -0.373 50 0 biogenic HBAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@@]21c2cccc(C)c2NC1=O ZINC000020760356 568642123 /nfs/dbraw/zinc/64/21/23/568642123.db2.gz UEXJIPYCFBYMMO-IRHLFGLPSA-N 1 0 400.435 -0.373 50 0 biogenic HBAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@]21c2cccc(C)c2NC1=O ZINC000020760360 568642236 /nfs/dbraw/zinc/64/22/36/568642236.db2.gz UEXJIPYCFBYMMO-ZCQATVAHSA-N 1 0 400.435 -0.373 50 0 biogenic HBAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@]21c2cccc(C)c2NC1=O ZINC000020760365 568642181 /nfs/dbraw/zinc/64/21/81/568642181.db2.gz UEXJIPYCFBYMMO-CFEDGUPZSA-N 1 0 400.435 -0.373 50 0 biogenic HBAARO C[NH+]1CCN(CCCNC(=O)c2cnc3sc(N4CCOCC4)nn3c2=O)CC1 ZINC000020987378 568655304 /nfs/dbraw/zinc/65/53/04/568655304.db2.gz KHUWAOIZIPZOSN-UHFFFAOYSA-N 1 0 421.527 -0.645 50 0 HBAARO CCCc1cc(=O)n2nc(N(C)CC(=O)NCCN3CC[NH+](C)CC3)sc2n1 ZINC000021165571 568674603 /nfs/dbraw/zinc/67/46/03/568674603.db2.gz WTBBJLLASINXPT-UHFFFAOYSA-N 1 0 407.544 -0.097 50 0 HBAARO COC(=O)[C@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C ZINC000022341471 1068450729 /nfs/dbraw/zinc/45/07/29/1068450729.db2.gz LWOGIKDMKDMDKI-ISTRZQFTSA-N 1 0 422.482 -0.803 50 0 HBAARO COC(=O)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C ZINC000022341481 1068450658 /nfs/dbraw/zinc/45/06/58/1068450658.db2.gz LWOGIKDMKDMDKI-YLQAJVPDSA-N 1 0 422.482 -0.803 50 0 HBAARO COC(=O)Cn1c(=O)c2c(nc3n2cc(C)n3CCC[NH+]2CCOCC2)n(C)c1=O ZINC000022535342 568769591 /nfs/dbraw/zinc/76/95/91/568769591.db2.gz LHJFBNDKNHEKEO-UHFFFAOYSA-N 1 0 418.454 -0.647 50 0 HBAARO C[NH+]1CCN([C@@H](CNC(=O)C(=O)NCCN2CCOCC2)c2ccsc2)CC1 ZINC000022766208 523916805 /nfs/dbraw/zinc/91/68/05/523916805.db2.gz HUPNSFTXLXEXTG-KRWDZBQOSA-N 1 0 409.556 -0.399 50 0 HBAARO C[NH+]1CCN([C@H](CNC(=O)C(=O)NCCN2CCOCC2)c2ccsc2)CC1 ZINC000022766211 523920009 /nfs/dbraw/zinc/92/00/09/523920009.db2.gz HUPNSFTXLXEXTG-QGZVFWFLSA-N 1 0 409.556 -0.399 50 0 HBAARO C[NH+]1CCN([C@@H](CNC(=O)C(=O)NCCN2CCOCC2)c2ccc(F)cc2)CC1 ZINC000022778641 557821433 /nfs/dbraw/zinc/82/14/33/557821433.db2.gz BEOBOAGXBFFLDX-IBGZPJMESA-N 1 0 421.517 -0.321 50 0 HBAARO C[NH+]1CCN([C@H](CNC(=O)C(=O)NCCN2CCOCC2)c2ccc(F)cc2)CC1 ZINC000022778648 557821413 /nfs/dbraw/zinc/82/14/13/557821413.db2.gz BEOBOAGXBFFLDX-LJQANCHMSA-N 1 0 421.517 -0.321 50 0 HBAARO C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCN(CC(=O)N(C)C)CC1 ZINC000024676784 568512784 /nfs/dbraw/zinc/51/27/84/568512784.db2.gz AWBQGOKRTJGTHK-CQSZACIVSA-N 1 0 411.528 -0.243 50 0 HBAARO CCC[C@H]1C[C@H](C(=O)N[C@@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1 ZINC000024987189 568710559 /nfs/dbraw/zinc/71/05/59/568710559.db2.gz OJMMVQQUTAEWLP-XHOUGWFJSA-N 1 0 406.545 -0.857 50 0 HBAARO CCC[C@H]1C[C@H](C(=O)N[C@@H]([C@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1 ZINC000024987193 568710677 /nfs/dbraw/zinc/71/06/77/568710677.db2.gz OJMMVQQUTAEWLP-BJRPGJRBSA-N 1 0 406.545 -0.857 50 0 HBAARO COc1ccc(NC(=O)C[NH2+]CCN(C)C)cc1S(=O)(=O)N1CCOCC1 ZINC000025435889 558640948 /nfs/dbraw/zinc/64/09/48/558640948.db2.gz JJJBCULKXLDYPN-UHFFFAOYSA-N 1 0 400.501 -0.194 50 0 HBAARO CC(=O)OC[C@@H]1O[C@@H](SC(N)=[NH2+])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000025630960 568868186 /nfs/dbraw/zinc/86/81/86/568868186.db2.gz KFSDELSPBPIZQI-VJTDZRGJSA-N 1 0 406.413 -0.304 50 0 HBAARO COCCN(C(=O)c1cc(=O)n(C)c2c1c(=O)n(C)c(=O)n2C)C1CC[NH+](C)CC1 ZINC000035422509 569036292 /nfs/dbraw/zinc/03/62/92/569036292.db2.gz VDIUXRSTYSABAE-UHFFFAOYSA-N 1 0 419.482 -0.881 50 0 HBAARO Cn1c(=O)c(-c2noc(C(=O)NCC[NH+]3CCCC3)n2)nn(-c2ccccc2)c1=O ZINC000035481697 569039478 /nfs/dbraw/zinc/03/94/78/569039478.db2.gz SDANHHDJPAHSNZ-UHFFFAOYSA-N 1 0 411.422 -0.193 50 0 HBAARO Cn1c(=O)cc(N2CCC[C@H](C(=O)NCCCN3CC[NH+](C)CC3)C2)n(C)c1=O ZINC000035513462 569043219 /nfs/dbraw/zinc/04/32/19/569043219.db2.gz MEWOPDAJWXGSMG-INIZCTEOSA-N 1 0 406.531 -0.946 50 0 HBAARO Cn1c(=O)cc(N2CCC[C@@H](C(=O)NCCCN3CC[NH+](C)CC3)C2)n(C)c1=O ZINC000035513466 569043211 /nfs/dbraw/zinc/04/32/11/569043211.db2.gz MEWOPDAJWXGSMG-MRXNPFEDSA-N 1 0 406.531 -0.946 50 0 HBAARO CC[NH+]1CCN(CCCNC(=O)[C@@H]2CCCN(c3cc(=O)n(C)c(=O)n3C)C2)CC1 ZINC000035513473 569043229 /nfs/dbraw/zinc/04/32/29/569043229.db2.gz FNTFVZIZRMUGPN-QGZVFWFLSA-N 1 0 420.558 -0.556 50 0 HBAARO CC[NH+]1CCN(CCCNC(=O)[C@H]2CCCN(c3cc(=O)n(C)c(=O)n3C)C2)CC1 ZINC000035513475 569043214 /nfs/dbraw/zinc/04/32/14/569043214.db2.gz FNTFVZIZRMUGPN-KRWDZBQOSA-N 1 0 420.558 -0.556 50 0 HBAARO 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