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](CN)[N@@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000843051771 678159378 /nfs/dbraw/zinc/15/93/78/678159378.db2.gz LNILWQGOAJTMBM-ZDUSSCGKSA-N 1 3 263.385 1.302 10 10 CDCEHO C[C@@H](CN)[N@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000843051771 678159376 /nfs/dbraw/zinc/15/93/76/678159376.db2.gz LNILWQGOAJTMBM-ZDUSSCGKSA-N 1 3 263.385 1.302 10 10 CDCEHO COc1cccc(CN[C@@H]2CC[NH2+]C[C@H]2C)c1O ZINC000841063367 678322312 /nfs/dbraw/zinc/32/23/12/678322312.db2.gz HYOLQLDLHMNREQ-ZYHUDNBSSA-N 1 3 250.342 1.488 10 10 CDCEHO Cc1cc(Cl)cc(C[N@H+](C)CCOCC[NH3+])c1[O-] ZINC000863649624 678974514 /nfs/dbraw/zinc/97/45/14/678974514.db2.gz BQNZCTCMQDKSPC-UHFFFAOYSA-N 1 3 272.776 1.761 10 10 CDCEHO Cc1cc(Cl)cc(C[N@@H+](C)CCOCC[NH3+])c1[O-] ZINC000863649624 678974518 /nfs/dbraw/zinc/97/45/18/678974518.db2.gz BQNZCTCMQDKSPC-UHFFFAOYSA-N 1 3 272.776 1.761 10 10 CDCEHO C[C@@H]1C[NH2+]CC[C@H]1NCc1cc2c(cc1O)OCO2 ZINC000841063391 679422617 /nfs/dbraw/zinc/42/26/17/679422617.db2.gz IFGZBROLBRCMEW-MWLCHTKSSA-N 1 3 264.325 1.209 10 10 CDCEHO CCOc1cccc(CN[C@H]2CC[NH2+]C[C@@H]2C)c1O ZINC000841063434 621619898 /nfs/dbraw/zinc/61/98/98/621619898.db2.gz JORCNHAHRHJRMG-AAEUAGOBSA-N 1 3 264.369 1.879 10 10 CDCEHO COc1cc(O)c(C[NH2+][C@@H](C)[C@H](C)N)cc1OC ZINC000841076820 625981096 /nfs/dbraw/zinc/98/10/96/625981096.db2.gz QLUZIXZQXCQANE-IUCAKERBSA-N 1 3 254.330 1.235 10 10 CDCEHO C[NH2+]CCOCC[NH2+][C@@H](C)c1ccc(C)cc1[O-] ZINC000863543887 683183663 /nfs/dbraw/zinc/18/36/63/683183663.db2.gz FQGXKWYOKPIBAI-LBPRGKRZSA-N 1 3 252.358 1.587 10 10 CDCEHO CC[C@H]([NH2+]CCN1CCC([NH3+])CC1)c1ccccc1[O-] ZINC000925811705 686286786 /nfs/dbraw/zinc/28/67/86/686286786.db2.gz KDVPDCHVBKXHPJ-HNNXBMFYSA-N 1 3 277.412 1.856 10 10 CDCEHO CCOc1ccc(O)c(CN[C@H]2CC[NH2+]C[C@@H]2C)c1 ZINC000841063253 687057720 /nfs/dbraw/zinc/05/77/20/687057720.db2.gz HDJRILVUZQUEOQ-FZMZJTMJSA-N 1 3 264.369 1.879 10 10 CDCEHO CC[C@@H]([NH2+]CCOCC[NH2+]C)c1ccc(C)cc1[O-] ZINC000863543859 687970966 /nfs/dbraw/zinc/97/09/66/687970966.db2.gz DUOHEZDQBHBGEA-CQSZACIVSA-N 1 3 266.385 1.977 10 10 CDCEHO COc1ccc(N2CC[C@H](NC[C@@]3(C)CC[NH2+]C3)C2)cc1 ZINC000849350740 688445375 /nfs/dbraw/zinc/44/53/75/688445375.db2.gz UQDHEPAFLZRXDR-YOEHRIQHSA-N 1 3 289.423 1.863 10 10 CDCEHO C[NH2+]CCOCC[NH2+][C@@H](C)c1cc(F)ccc1[O-] ZINC000863544378 694346917 /nfs/dbraw/zinc/34/69/17/694346917.db2.gz RZGXLNKTWWEFDI-JTQLQIEISA-N 1 3 256.321 1.418 10 10 CDCEHO CC[C@H]([NH2+]CCOCCC[NH3+])c1ccccc1[O-] ZINC000863547578 694646780 /nfs/dbraw/zinc/64/67/80/694646780.db2.gz PYXFOFRJPMKZMG-ZDUSSCGKSA-N 1 3 252.358 1.798 10 10 CDCEHO C[C@H]1C[NH2+]CC[C@H]1NCc1cc2c(cc1O)OCO2 ZINC000841063387 695403467 /nfs/dbraw/zinc/40/34/67/695403467.db2.gz IFGZBROLBRCMEW-GXSJLCMTSA-N 1 3 264.325 1.209 10 10 CDCEHO CC[C@@H]([NH2+]CCOCC[NH2+]C)c1ccccc1[O-] ZINC000863543909 929566766 /nfs/dbraw/zinc/56/67/66/929566766.db2.gz GJWMHGFHLSPMAE-CYBMUJFWSA-N 1 3 252.358 1.669 10 10 CDCEHO C[C@@H]([NH2+]CCN1CCC([NH3+])CC1)c1ccccc1[O-] ZINC000925814640 617765617 /nfs/dbraw/zinc/76/56/17/617765617.db2.gz KOUXGMCQCYUFEU-GFCCVEGCSA-N 1 3 263.385 1.466 10 10 CDCEHO C[C@@H]([NH2+]Cc1ccc(N2CCOCC2)cc1)[C@H](C)N ZINC000841078723 626140517 /nfs/dbraw/zinc/14/05/17/626140517.db2.gz HOBMIUWIDXXOGK-QWHCGFSZSA-N 1 3 263.385 1.349 10 10 CDCEHO CCOc1cccc(CN[C@@H]2CC[NH2+]C[C@@H]2C)c1O ZINC000841063436 621620010 /nfs/dbraw/zinc/62/00/10/621620010.db2.gz JORCNHAHRHJRMG-WCQYABFASA-N 1 3 264.369 1.879 10 10 CDCEHO CCOc1ccc(O)c(CNC[C@@H]2C[NH2+]C[C@H]2C)c1 ZINC000903964687 626171289 /nfs/dbraw/zinc/17/12/89/626171289.db2.gz OUIGAENYANXKDN-YPMHNXCESA-N 1 3 264.369 1.736 10 10 CDCEHO C[C@@H]1C[NH2+]C[C@H]1CNCc1cc2c(cc1O)OCO2 ZINC000903965173 626171878 /nfs/dbraw/zinc/17/18/78/626171878.db2.gz YZHKKOYDSVQZFB-KOLCDFICSA-N 1 3 264.325 1.066 10 10 CDCEHO CN(C)c1ccc(/C=C/C[NH2+]CC2(N)CCOCC2)cc1 ZINC000863645819 745765136 /nfs/dbraw/zinc/76/51/36/745765136.db2.gz OBGGZSICNHVVQI-ONEGZZNKSA-N 1 3 289.423 1.863 10 10 CDCEHO C[NH2+]CCOCCN(C)Cc1c(O)cccc1OC ZINC000863647915 745880252 /nfs/dbraw/zinc/88/02/52/745880252.db2.gz HIQRBENTJSWWOI-UHFFFAOYSA-N 1 3 268.357 1.069 10 10 CDCEHO CCC[N@@H+](Cc1ccccc1[O-])C[C@@H]1CC2(C[NH2+]C2)CO1 ZINC000923310305 746230172 /nfs/dbraw/zinc/23/01/72/746230172.db2.gz DYTJCFXNYQMAFQ-HNNXBMFYSA-N 1 3 290.407 1.983 10 10 CDCEHO CCC[N@H+](Cc1ccccc1[O-])C[C@@H]1CC2(C[NH2+]C2)CO1 ZINC000923310305 746230191 /nfs/dbraw/zinc/23/01/91/746230191.db2.gz DYTJCFXNYQMAFQ-HNNXBMFYSA-N 1 3 290.407 1.983 10 10 CDCEHO CCO[C@@H]1CN(Cc2ccc(N(C)C)cc2C)C[C@H]1C[NH3+] ZINC000844903759 747770029 /nfs/dbraw/zinc/77/00/29/747770029.db2.gz MMBZQMDVWFDLTD-NVXWUHKLSA-N 1 3 291.439 1.857 10 10 CDCEHO COc1cc(O)c(CNC[C@@H]2C[NH2+]C[C@H]2C)cc1OC ZINC000903966715 626171935 /nfs/dbraw/zinc/17/19/35/626171935.db2.gz AFLDXKQWXJBOLQ-PWSUYJOCSA-N 1 3 280.368 1.355 10 10 CDCEHO [NH3+][C@@H]1CC[C@@H]2C[N@H+](Cc3cc(F)ccc3[O-])C[C@H]12 ZINC000310843867 754313353 /nfs/dbraw/zinc/31/33/53/754313353.db2.gz OESMABVBXKTIJC-JIMOISOXSA-N 1 3 250.317 1.700 10 10 CDCEHO [NH3+][C@@H]1CC[C@@H]2C[N@@H+](Cc3cc(F)ccc3[O-])C[C@H]12 ZINC000310843867 754313359 /nfs/dbraw/zinc/31/33/59/754313359.db2.gz OESMABVBXKTIJC-JIMOISOXSA-N 1 3 250.317 1.700 10 10 CDCEHO C[C@H]([NH2+]CC1(N)CCOCC1)c1ccc(N(C)C)cc1 ZINC000863542219 754879427 /nfs/dbraw/zinc/87/94/27/754879427.db2.gz UGYDMFBOIDVWHW-ZDUSSCGKSA-N 1 3 277.412 1.911 10 10 CDCEHO CC[C@H]([NH2+]CCOCC[NH2+]C)c1ccc(C)cc1[O-] ZINC000863543858 755873419 /nfs/dbraw/zinc/87/34/19/755873419.db2.gz DUOHEZDQBHBGEA-AWEZNQCLSA-N 1 3 266.385 1.977 10 10 CDCEHO Cc1ccc([C@@H](C)[NH2+]CCOCCC[NH3+])c([O-])c1 ZINC000863547059 756292055 /nfs/dbraw/zinc/29/20/55/756292055.db2.gz OOCDBCRCNBKSKX-GFCCVEGCSA-N 1 3 252.358 1.717 10 10 CDCEHO NC[C@@H]1CCCC[N@@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000843047777 779546117 /nfs/dbraw/zinc/54/61/17/779546117.db2.gz UJXJEDQAZUUOFN-KRWDZBQOSA-N 1 3 289.423 1.836 10 10 CDCEHO NC[C@@H]1CCCC[N@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000843047777 779546121 /nfs/dbraw/zinc/54/61/21/779546121.db2.gz UJXJEDQAZUUOFN-KRWDZBQOSA-N 1 3 289.423 1.836 10 10 CDCEHO C[C@H](N)[C@H](C)[NH2+]Cc1ccc(N2CCOCC2)c(F)c1 ZINC000841076581 625970299 /nfs/dbraw/zinc/97/02/99/625970299.db2.gz JJPJVMPYRJMRMW-RYUDHWBXSA-N 1 3 281.375 1.488 10 10 CDCEHO FC1(F)CCNC[C@H]1C[NH2+]Cc1ccc2c(c1)CCO2 ZINC000903955295 626167059 /nfs/dbraw/zinc/16/70/59/626167059.db2.gz OPLHKGIFBVEGKB-ZDUSSCGKSA-N 1 3 282.334 1.956 10 10 CDCEHO C[NH+](C)[C@H]1C[C@@H](C[NH2+]Cc2cc(F)ccc2[O-])C1 ZINC000848923126 782206667 /nfs/dbraw/zinc/20/66/67/782206667.db2.gz GSHNTXLGUINARU-GSJFWJNXSA-N 1 3 252.333 1.961 10 10 CDCEHO C[NH2+]CCOCC[NH2+][C@H]1C[C@@H](C)c2c1c([O-])ccc2F ZINC000863544106 929566451 /nfs/dbraw/zinc/56/64/51/929566451.db2.gz LABUPVIRBFPQFU-PWSUYJOCSA-N 1 3 282.359 1.905 10 10 CDCEHO COc1ccc(O)c(CN[C@@H]2CC[NH2+]C[C@@H]2C)c1 ZINC000841063652 618679307 /nfs/dbraw/zinc/67/93/07/618679307.db2.gz MTVPBBDFLHWNKW-GXFFZTMASA-N 1 3 250.342 1.488 10 10 CDCEHO FC1(F)CCNC[C@@H]1C[NH2+]Cc1ccc2c(c1)CCO2 ZINC000903955294 626166954 /nfs/dbraw/zinc/16/69/54/626166954.db2.gz OPLHKGIFBVEGKB-CYBMUJFWSA-N 1 3 282.334 1.956 10 10 CDCEHO [O-]c1ccccc1C[NH+]1CCC(CO[C@@H]2CC[NH2+]C2)CC1 ZINC000530249853 368152143 /nfs/dbraw/zinc/15/21/43/368152143.db2.gz ZEXHKJZPZSUEHO-MRXNPFEDSA-N 1 3 290.407 1.983 10 10 CDCEHO [NH3+]CCCOCC[NH2+][C@H]1CCc2cccc([O-])c21 ZINC000863545859 811821747 /nfs/dbraw/zinc/82/17/47/811821747.db2.gz ICWVBKSDZKGIIQ-LBPRGKRZSA-N 1 3 250.342 1.335 10 10 CDCEHO CCO[C@@H]1CN(Cc2cccc(C)c2O)C[C@H]1C[NH3+] ZINC000844903506 820840222 /nfs/dbraw/zinc/84/02/22/820840222.db2.gz DTRPLGYLNNYJBG-ZIAGYGMSSA-N 1 3 264.369 1.496 10 10 CDCEHO C[C@@H]([NH2+]CCOCCC[NH3+])c1cc(F)ccc1[O-] ZINC000863546327 825701236 /nfs/dbraw/zinc/70/12/36/825701236.db2.gz LIZLUMQKEYPELB-SNVBAGLBSA-N 1 3 256.321 1.547 10 10 CDCEHO Cc1cccc(C[NH+]2CCC(N3CC[C@@H](O)C3)CC2)c1O ZINC000827699575 828816128 /nfs/dbraw/zinc/81/61/28/828816128.db2.gz JAFUZDATQSCQPA-MRXNPFEDSA-N 1 3 290.407 1.732 10 10 CDCEHO CCOc1cccc(CN[C@@H]2CC[NH2+]C[C@H]2C)c1O ZINC000841063435 621620162 /nfs/dbraw/zinc/62/01/62/621620162.db2.gz JORCNHAHRHJRMG-DGCLKSJQSA-N 1 3 264.369 1.879 10 10 CDCEHO CN(C)c1ccc(C[NH2+]CC2(N)CCOCC2)cc1 ZINC000863481247 833261310 /nfs/dbraw/zinc/26/13/10/833261310.db2.gz DKFREWWWSFHIDY-UHFFFAOYSA-N 1 3 263.385 1.350 10 10 CDCEHO C[N@@H+](Cc1ccccc1[O-])C[C@H]1CC2(C[NH2+]C2)CO1 ZINC000923305794 828938564 /nfs/dbraw/zinc/93/85/64/828938564.db2.gz GBLMLDQQYMYINF-CYBMUJFWSA-N 1 3 262.353 1.203 10 10 CDCEHO C[N@H+](Cc1ccccc1[O-])C[C@H]1CC2(C[NH2+]C2)CO1 ZINC000923305794 828938577 /nfs/dbraw/zinc/93/85/77/828938577.db2.gz GBLMLDQQYMYINF-CYBMUJFWSA-N 1 3 262.353 1.203 10 10 CDCEHO C[NH+]1CCC2(CC1)CN(Cc1ccccc1O)CCO2 ZINC000843431392 832330106 /nfs/dbraw/zinc/33/01/06/832330106.db2.gz FIGZRNBJHAULAQ-UHFFFAOYSA-N 1 3 276.380 1.689 10 10 CDCEHO C[NH+](C)CCCC[NH2+]Cc1cc2c(cc1[O-])OCO2 ZINC000045664286 524052815 /nfs/dbraw/zinc/05/28/15/524052815.db2.gz DVFLPVUUXFOBMO-UHFFFAOYSA-N 1 3 266.341 1.552 10 10 CDCEHO CC1(C)C[NH2+]CC[C@H](NCc2cc3c(cc2O)OCO3)C1 ZINC000872251758 844148274 /nfs/dbraw/zinc/14/82/74/844148274.db2.gz MKKIBJSCFWNQCC-LBPRGKRZSA-N 1 3 292.379 1.989 10 10 CDCEHO COc1cccc([O-])c1C[NH2+]CCC1(C[NH3+])CC1 ZINC000844902585 846083718 /nfs/dbraw/zinc/08/37/18/846083718.db2.gz RYQJZIRGBSSFAW-UHFFFAOYSA-N 1 3 250.342 1.619 10 10 CDCEHO COc1ccc(O)c(CN(C)[C@@H]2CCC[NH2+]CC2)c1 ZINC000231456576 850258910 /nfs/dbraw/zinc/25/89/10/850258910.db2.gz JIDXQZWTDNANBJ-CYBMUJFWSA-N 1 3 264.369 1.975 10 10 CDCEHO Cc1cc(Cl)cc(C[NH2+]CCOCCC[NH3+])c1[O-] ZINC000863483801 710345932 /nfs/dbraw/zinc/34/59/32/710345932.db2.gz DJFOTXKOTMIYOS-UHFFFAOYSA-N 1 3 272.776 1.809 10 10 CDCEHO Cc1ccc(O)c(CN2CCOC3(CC[NH+](C)CC3)C2)c1 ZINC000843431388 712390046 /nfs/dbraw/zinc/39/00/46/712390046.db2.gz FFUKFXDZISOLOD-UHFFFAOYSA-N 1 3 290.407 1.997 10 10 CDCEHO CCOc1ccc(O)c(CN[C@@H]2CC[NH2+]C[C@@H]2C)c1 ZINC000841063255 936974219 /nfs/dbraw/zinc/97/42/19/936974219.db2.gz HDJRILVUZQUEOQ-SMDDNHRTSA-N 1 3 264.369 1.879 10 10 CDCEHO COc1ccc(C[NH2+]CC2(N)CCOCC2)cc1C ZINC000863481481 929558214 /nfs/dbraw/zinc/55/82/14/929558214.db2.gz ILCBQPXXJTZYGO-UHFFFAOYSA-N 1 3 264.369 1.601 10 10 CDCEHO C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccccc2[O-])CC1 ZINC000179571958 391212006 /nfs/dbraw/zinc/21/20/06/391212006.db2.gz IDAXWVHLLPMQJX-AWEZNQCLSA-N 1 3 292.423 1.917 10 10 CDCEHO C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccccc2[O-])CC1 ZINC000179571958 391212010 /nfs/dbraw/zinc/21/20/10/391212010.db2.gz IDAXWVHLLPMQJX-AWEZNQCLSA-N 1 3 292.423 1.917 10 10 CDCEHO Cc1cc(N(C)C)ccc1C[NH2+]CC1(N)CCOCC1 ZINC000863645562 678375319 /nfs/dbraw/zinc/37/53/19/678375319.db2.gz KRJXAHZFBYUCFO-UHFFFAOYSA-N 1 3 277.412 1.659 10 10 CDCEHO Cc1cc(Cl)cc(C[NH2+]CCN2CC[NH2+]CC2)c1[O-] ZINC000841044203 618678741 /nfs/dbraw/zinc/67/87/41/618678741.db2.gz BLXLHMLFKKFWLQ-UHFFFAOYSA-N 1 3 283.803 1.349 10 10 CDCEHO COc1cccc(CN(C)[C@H]2CCC[NH2+]CC2)c1O ZINC000231461154 682865569 /nfs/dbraw/zinc/86/55/69/682865569.db2.gz NTARFWBWZCNGOD-ZDUSSCGKSA-N 1 3 264.369 1.975 10 10 CDCEHO COc1cc(O)c(C[NH2+][C@@H](C)[C@@H](C)N)cc1OC ZINC000841076818 683382802 /nfs/dbraw/zinc/38/28/02/683382802.db2.gz QLUZIXZQXCQANE-BDAKNGLRSA-N 1 3 254.330 1.235 10 10 CDCEHO CN(C)c1ccc(/C=C\C[NH2+]CC2(N)CCOCC2)cc1 ZINC000863645809 684072739 /nfs/dbraw/zinc/07/27/39/684072739.db2.gz OBGGZSICNHVVQI-ARJAWSKDSA-N 1 3 289.423 1.863 10 10 CDCEHO CN1CCc2cc(CNC3CC[NH+](C)CC3)ccc21 ZINC000050286467 359692471 /nfs/dbraw/zinc/69/24/71/359692471.db2.gz UDXBXYYHWPIIKG-UHFFFAOYSA-N 1 3 259.397 1.863 10 10 CDCEHO C[C@@H](CF)[NH2+]Cc1ccc(N2CCN(C)CC2)cc1 ZINC000814299583 687322440 /nfs/dbraw/zinc/32/24/40/687322440.db2.gz WKHWQXGZIUFYEI-ZDUSSCGKSA-N 1 3 265.376 1.886 10 10 CDCEHO COc1ccc(N2CCC([NH2+]CCCN)CC2)cc1 ZINC000817938681 688424723 /nfs/dbraw/zinc/42/47/23/688424723.db2.gz POBGXIXVSXMNEU-UHFFFAOYSA-N 1 3 263.385 1.602 10 10 CDCEHO C[NH2+]CCOCCN(C)C/C=C/c1ccc(N(C)C)cc1 ZINC000863647459 695888942 /nfs/dbraw/zinc/88/89/42/695888942.db2.gz MPIOILGBSNDWFA-AATRIKPKSA-N 1 3 291.439 1.934 10 10 CDCEHO C[C@@H]1C[N@H+](Cc2cc(F)ccc2[O-])C[C@H]1CC[NH3+] ZINC000723900872 726151503 /nfs/dbraw/zinc/15/15/03/726151503.db2.gz DHGQAQOVODFBAS-GHMZBOCLSA-N 1 3 252.333 1.948 10 10 CDCEHO C[C@@H]1C[N@@H+](Cc2cc(F)ccc2[O-])C[C@H]1CC[NH3+] ZINC000723900872 726151506 /nfs/dbraw/zinc/15/15/06/726151506.db2.gz DHGQAQOVODFBAS-GHMZBOCLSA-N 1 3 252.333 1.948 10 10 CDCEHO CN(C)CCN(C(=O)C=C1CC[NH2+]CC1)c1ccccc1 ZINC000852864050 927901348 /nfs/dbraw/zinc/90/13/48/927901348.db2.gz VXHZGBHZYOIGPG-UHFFFAOYSA-N 1 3 287.407 1.891 10 10 CDCEHO CC[C@H]([NH2+]CCOCC[NH2+]C)c1ccccc1[O-] ZINC000863543910 929566895 /nfs/dbraw/zinc/56/68/95/929566895.db2.gz GJWMHGFHLSPMAE-ZDUSSCGKSA-N 1 3 252.358 1.669 10 10 CDCEHO CCOc1cccc(CNC[C@@H]2C[NH2+]C[C@H]2C)c1O ZINC000903965175 626171796 /nfs/dbraw/zinc/17/17/96/626171796.db2.gz ZABSFBWIIMVYRH-YPMHNXCESA-N 1 3 264.369 1.736 10 10 CDCEHO Cc1cc(Cl)cc(C[NH+]2CCC(O)(C[NH3+])CC2)c1[O-] ZINC000841108222 728899789 /nfs/dbraw/zinc/89/97/89/728899789.db2.gz QRZDIHJAKVONQM-UHFFFAOYSA-N 1 3 284.787 1.640 10 10 CDCEHO C[NH2+]CCOCC[NH2+][C@H]1CCc2cccc([O-])c21 ZINC000863544479 929565903 /nfs/dbraw/zinc/56/59/03/929565903.db2.gz VNADPKUCOXYSLJ-LBPRGKRZSA-N 1 3 250.342 1.205 10 10 CDCEHO C[C@@H](N)[C@H](C)[NH2+]Cc1ccc(N2CCOCC2)c(F)c1 ZINC000841076579 625970073 /nfs/dbraw/zinc/97/00/73/625970073.db2.gz JJPJVMPYRJMRMW-NEPJUHHUSA-N 1 3 281.375 1.488 10 10 CDCEHO [O-]c1ccc(F)cc1C[N@H+]1CC[C@H]2C[NH2+]C[C@H]2CC1 ZINC000394103291 730639360 /nfs/dbraw/zinc/63/93/60/730639360.db2.gz FJIWAOSCEMOING-TXEJJXNPSA-N 1 3 264.344 1.963 10 10 CDCEHO [O-]c1ccc(F)cc1C[N@@H+]1CC[C@H]2C[NH2+]C[C@H]2CC1 ZINC000394103291 730639368 /nfs/dbraw/zinc/63/93/68/730639368.db2.gz FJIWAOSCEMOING-TXEJJXNPSA-N 1 3 264.344 1.963 10 10 CDCEHO NC1(C[NH2+]Cc2ccc(N3CCCC3)cc2)CCOCC1 ZINC001118955155 924963674 /nfs/dbraw/zinc/96/36/74/924963674.db2.gz XJVRKWLTMXYMJN-UHFFFAOYSA-N 1 3 289.423 1.884 10 10 CDCEHO Oc1ccccc1C[NH+]1CCC(N2CC[C@H](O)C2)CC1 ZINC000827699534 733876637 /nfs/dbraw/zinc/87/66/37/733876637.db2.gz IKWUHRRNZZXNTA-HNNXBMFYSA-N 1 3 276.380 1.423 10 10 CDCEHO C[C@@H](N)[C@@H](C)[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000841078714 736047707 /nfs/dbraw/zinc/04/77/07/736047707.db2.gz HOBMIUWIDXXOGK-CHWSQXEVSA-N 1 3 263.385 1.349 10 10 CDCEHO CCN1CC[C@H](C[NH2+]Cc2cc(OC)ccc2O)C1 ZINC000037644199 521717189 /nfs/dbraw/zinc/71/71/89/521717189.db2.gz LXHFYJJRFPIWKN-GFCCVEGCSA-N 1 3 264.369 1.832 10 10 CDCEHO [NH3+]C1CCN(CC[NH2+][C@H]2CCc3cccc([O-])c32)CC1 ZINC000925816390 617772332 /nfs/dbraw/zinc/77/23/32/617772332.db2.gz GFUSFLSDXRSBFZ-AWEZNQCLSA-N 1 3 275.396 1.392 10 10 CDCEHO C[NH2+]CCOCCN(C)Cc1ccc(N(C)C)c(F)c1 ZINC000863647797 736381110 /nfs/dbraw/zinc/38/11/10/736381110.db2.gz WENGDYBDVJOGQH-UHFFFAOYSA-N 1 3 283.391 1.560 10 10 CDCEHO COc1cccc(CN(C)[C@@H]2CCC[NH2+]CC2)c1O ZINC000231461124 741806662 /nfs/dbraw/zinc/80/66/62/741806662.db2.gz NTARFWBWZCNGOD-CYBMUJFWSA-N 1 3 264.369 1.975 10 10 CDCEHO Cc1ccc([C@H](C)[NH2+]CCN2CCC([NH3+])CC2)c([O-])c1 ZINC000925812871 748750087 /nfs/dbraw/zinc/75/00/87/748750087.db2.gz PWTYVJUSPHZKTJ-ZDUSSCGKSA-N 1 3 277.412 1.774 10 10 CDCEHO C[C@@H](N)[C@@H](C)[NH2+]Cc1ccc(N2CCOCC2)c(F)c1 ZINC000841076582 625970249 /nfs/dbraw/zinc/97/02/49/625970249.db2.gz JJPJVMPYRJMRMW-VXGBXAGGSA-N 1 3 281.375 1.488 10 10 CDCEHO COc1cccc([O-])c1C[NH2+]CC[C@@H]1C[NH2+]C[C@H]1C ZINC000903973925 626168910 /nfs/dbraw/zinc/16/89/10/626168910.db2.gz JIMGXFCMZOZFRU-VXGBXAGGSA-N 1 3 264.369 1.736 10 10 CDCEHO CCOc1ccc(O)c(CN[C@H]2CC[NH2+]C[C@H]2C)c1 ZINC000841063254 751816235 /nfs/dbraw/zinc/81/62/35/751816235.db2.gz HDJRILVUZQUEOQ-RISCZKNCSA-N 1 3 264.369 1.879 10 10 CDCEHO [NH3+][C@@H]1CC[C@H]2C[N@H+](Cc3cc(F)ccc3[O-])C[C@@H]12 ZINC000310843870 755508845 /nfs/dbraw/zinc/50/88/45/755508845.db2.gz OESMABVBXKTIJC-ZWKOPEQDSA-N 1 3 250.317 1.700 10 10 CDCEHO [NH3+][C@@H]1CC[C@H]2C[N@@H+](Cc3cc(F)ccc3[O-])C[C@@H]12 ZINC000310843870 755508852 /nfs/dbraw/zinc/50/88/52/755508852.db2.gz OESMABVBXKTIJC-ZWKOPEQDSA-N 1 3 250.317 1.700 10 10 CDCEHO Cc1cccc(C[NH+]2CCC(N3CC[C@H](O)C3)CC2)c1O ZINC000827699574 771158806 /nfs/dbraw/zinc/15/88/06/771158806.db2.gz JAFUZDATQSCQPA-INIZCTEOSA-N 1 3 290.407 1.732 10 10 CDCEHO COc1cccc(CN[C@@H]2CC[NH2+]C[C@@H]2C)c1O ZINC000841063281 771300491 /nfs/dbraw/zinc/30/04/91/771300491.db2.gz HYOLQLDLHMNREQ-CMPLNLGQSA-N 1 3 250.342 1.488 10 10 CDCEHO COc1ccc(N2CC[C@@H](NC[C@]3(C)CC[NH2+]C3)C2)cc1 ZINC000849350738 773423570 /nfs/dbraw/zinc/42/35/70/773423570.db2.gz UQDHEPAFLZRXDR-RHSMWYFYSA-N 1 3 289.423 1.863 10 10 CDCEHO COc1cc(O)c(CN[C@@H]2CC[NH2+]C[C@H]2C)cc1OC ZINC000841063737 621622870 /nfs/dbraw/zinc/62/28/70/621622870.db2.gz NGDAYCZFIDRPGH-ZYHUDNBSSA-N 1 3 280.368 1.497 10 10 CDCEHO COc1cc(O)c(CNCC[C@@H]([NH3+])C(C)C)cc1OC ZINC000853247227 774670362 /nfs/dbraw/zinc/67/03/62/774670362.db2.gz IBUAXPBSVDSQOT-GFCCVEGCSA-N 1 3 282.384 1.872 10 10 CDCEHO Cc1ccc([C@@H](C)[NH2+]CCN2CCC([NH3+])CC2)c([O-])c1 ZINC000925812870 783045739 /nfs/dbraw/zinc/04/57/39/783045739.db2.gz PWTYVJUSPHZKTJ-CYBMUJFWSA-N 1 3 277.412 1.774 10 10 CDCEHO COc1cc(Cl)cc(C[NH2+]CCOCCC[NH3+])c1[O-] ZINC000863486044 783218832 /nfs/dbraw/zinc/21/88/32/783218832.db2.gz CLJARMKSALUEGT-UHFFFAOYSA-N 1 3 288.775 1.509 10 10 CDCEHO Cc1ccc(O)c(C[NH+]2CCC(N3CC[C@H](O)C3)CC2)c1 ZINC000827700483 780791200 /nfs/dbraw/zinc/79/12/00/780791200.db2.gz UZBXEMFRCATQJR-INIZCTEOSA-N 1 3 290.407 1.732 10 10 CDCEHO C[C@H]([NH3+])c1ccc(N2CCCN(C)CC2)c(F)c1 ZINC000020217771 171080974 /nfs/dbraw/zinc/08/09/74/171080974.db2.gz PXMLEKNNBHXVKV-NSHDSACASA-N 1 3 251.349 1.987 10 10 CDCEHO COc1cc(Cl)cc(CNC[C@@H]2C[NH2+]C[C@H]2C)c1O ZINC000903968372 626172799 /nfs/dbraw/zinc/17/27/99/626172799.db2.gz ULYLQXLPNCIKHI-KOLCDFICSA-N 1 3 284.787 1.999 10 10 CDCEHO COc1cc(Cl)cc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2C)c1[O-] ZINC000903968372 626172800 /nfs/dbraw/zinc/17/28/00/626172800.db2.gz ULYLQXLPNCIKHI-KOLCDFICSA-N 1 3 284.787 1.999 10 10 CDCEHO C[N@@H+](Cc1ccccc1[O-])C[C@@H]1CCC2(C[NH2+]C2)O1 ZINC000852745538 927857129 /nfs/dbraw/zinc/85/71/29/927857129.db2.gz WGPLTKAJKKOODB-ZDUSSCGKSA-N 1 3 262.353 1.345 10 10 CDCEHO C[N@H+](Cc1ccccc1[O-])C[C@@H]1CCC2(C[NH2+]C2)O1 ZINC000852745538 927857139 /nfs/dbraw/zinc/85/71/39/927857139.db2.gz WGPLTKAJKKOODB-ZDUSSCGKSA-N 1 3 262.353 1.345 10 10 CDCEHO COc1ccc(N2CC[C@H](N[C@@H]3CCC[C@H]3C[NH3+])C2)cc1 ZINC000854216557 928171408 /nfs/dbraw/zinc/17/14/08/928171408.db2.gz AHSGPDMABRHQEA-GRDNDAEWSA-N 1 3 289.423 1.991 10 10 CDCEHO COc1ccc(N2CC[C@H]([NH2+][C@@H]3CCC[C@H]3CN)C2)cc1 ZINC000854216557 928171413 /nfs/dbraw/zinc/17/14/13/928171413.db2.gz AHSGPDMABRHQEA-GRDNDAEWSA-N 1 3 289.423 1.991 10 10 CDCEHO COc1cccc(C[NH2+]CCCC[NH+](C)C)c1[O-] ZINC000045663376 526014728 /nfs/dbraw/zinc/01/47/28/526014728.db2.gz IFYTYZRSPZWYNP-UHFFFAOYSA-N 1 3 252.358 1.832 10 10 CDCEHO C[C@H]([NH2+]CCN1CCC([NH3+])CC1)c1cc(F)ccc1[O-] ZINC000925811760 617755019 /nfs/dbraw/zinc/75/50/19/617755019.db2.gz KUDOQIAVLZDMPC-NSHDSACASA-N 1 3 281.375 1.605 10 10 CDCEHO COc1ccc(O)c(CN[C@H]2CC[NH2+]C[C@@H]2C)c1 ZINC000841063651 618679172 /nfs/dbraw/zinc/67/91/72/618679172.db2.gz MTVPBBDFLHWNKW-GWCFXTLKSA-N 1 3 250.342 1.488 10 10 CDCEHO C[C@H]1[C@@H]([NH3+])CCN1Cc1ccc(N2CCN(C)CC2)cc1 ZINC000841023443 811840280 /nfs/dbraw/zinc/84/02/80/811840280.db2.gz CWWGIZGPXVVRSX-YOEHRIQHSA-N 1 3 288.439 1.360 10 10 CDCEHO COc1ccc(O)c(CNC[C@@H]2C[NH2+]C[C@H]2C)c1 ZINC000903967104 626172234 /nfs/dbraw/zinc/17/22/34/626172234.db2.gz HAHOJUSDOYKMNY-PWSUYJOCSA-N 1 3 250.342 1.346 10 10 CDCEHO CN(C)c1ccc(/C=C\CN(C)CCOCC[NH3+])cc1 ZINC000863652189 821341431 /nfs/dbraw/zinc/34/14/31/821341431.db2.gz PILMJDWBVXFOBU-PLNGDYQASA-N 1 3 277.412 1.673 10 10 CDCEHO CC(C)[C@H]([NH3+])CCNCc1ccc(N2CCOCC2)cc1 ZINC000853247570 824925189 /nfs/dbraw/zinc/92/51/89/824925189.db2.gz UHDJYXXRZZOQRV-QGZVFWFLSA-N 1 3 291.439 1.986 10 10 CDCEHO CCN(CC)CC(=O)NC[C@@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000832273724 826371850 /nfs/dbraw/zinc/37/18/50/826371850.db2.gz PLJPRUULUPKHGM-OAHLLOKOSA-N 1 3 292.427 1.210 10 10 CDCEHO CCOc1ccc(C[N@H+](C)CCOCC[NH2+]C)c([O-])c1 ZINC000863647584 832983424 /nfs/dbraw/zinc/98/34/24/832983424.db2.gz QXFJWXSYCAVYQO-UHFFFAOYSA-N 1 3 282.384 1.459 10 10 CDCEHO CCOc1ccc(C[N@@H+](C)CCOCC[NH2+]C)c([O-])c1 ZINC000863647584 832983448 /nfs/dbraw/zinc/98/34/48/832983448.db2.gz QXFJWXSYCAVYQO-UHFFFAOYSA-N 1 3 282.384 1.459 10 10 CDCEHO [NH3+][C@@H]1CC[C@H]2C[N@H+](Cc3cc(F)ccc3[O-])C[C@H]12 ZINC000310843869 850272781 /nfs/dbraw/zinc/27/27/81/850272781.db2.gz OESMABVBXKTIJC-TVYUQYBPSA-N 1 3 250.317 1.700 10 10 CDCEHO [NH3+][C@@H]1CC[C@H]2C[N@@H+](Cc3cc(F)ccc3[O-])C[C@H]12 ZINC000310843869 850272791 /nfs/dbraw/zinc/27/27/91/850272791.db2.gz OESMABVBXKTIJC-TVYUQYBPSA-N 1 3 250.317 1.700 10 10 CDCEHO COc1ccc(O)c(CN[C@@H]2CC[NH2+]C[C@H]2C)c1 ZINC000841063654 618679699 /nfs/dbraw/zinc/67/96/99/618679699.db2.gz MTVPBBDFLHWNKW-ZWNOBZJWSA-N 1 3 250.342 1.488 10 10 CDCEHO C[NH2+]CCOCC[NH2+][C@H]1C[C@H](C)c2c1c([O-])ccc2F ZINC000863544105 929566512 /nfs/dbraw/zinc/56/65/12/929566512.db2.gz LABUPVIRBFPQFU-JQWIXIFHSA-N 1 3 282.359 1.905 10 10 CDCEHO C[C@@H]([NH2+]Cc1ccc(N2CCOCC2)c(F)c1)[C@H](C)N ZINC000841076580 625970338 /nfs/dbraw/zinc/97/03/38/625970338.db2.gz JJPJVMPYRJMRMW-NWDGAFQWSA-N 1 3 281.375 1.488 10 10 CDCEHO CCN(CC)CC(=O)NC[C@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000832273722 688362118 /nfs/dbraw/zinc/36/21/18/688362118.db2.gz PLJPRUULUPKHGM-HNNXBMFYSA-N 1 3 292.427 1.210 10 10 CDCEHO C[N@@H+](Cc1ccccc1[O-])C[C@H]1CCC2(C[NH2+]C2)O1 ZINC000852745536 723518501 /nfs/dbraw/zinc/51/85/01/723518501.db2.gz WGPLTKAJKKOODB-CYBMUJFWSA-N 1 3 262.353 1.345 10 10 CDCEHO C[N@H+](Cc1ccccc1[O-])C[C@H]1CCC2(C[NH2+]C2)O1 ZINC000852745536 723518509 /nfs/dbraw/zinc/51/85/09/723518509.db2.gz WGPLTKAJKKOODB-CYBMUJFWSA-N 1 3 262.353 1.345 10 10 CDCEHO C[C@@H](CN(C)CCC[NH+](C)C)[NH2+]Cc1ccccc1[O-] ZINC000850354118 927422127 /nfs/dbraw/zinc/42/21/27/927422127.db2.gz VWZRQYKTMXMZPZ-AWEZNQCLSA-N 1 3 279.428 1.754 10 10 CDCEHO CCN1CC[C@@H](C[NH2+]Cc2cc(OC)ccc2O)C1 ZINC000037644200 521710751 /nfs/dbraw/zinc/71/07/51/521710751.db2.gz LXHFYJJRFPIWKN-LBPRGKRZSA-N 1 3 264.369 1.832 10 10 CDCEHO C[C@H]([NH2+]CCN1CCC([NH3+])CC1)c1ccccc1[O-] ZINC000925814642 617763025 /nfs/dbraw/zinc/76/30/25/617763025.db2.gz KOUXGMCQCYUFEU-LBPRGKRZSA-N 1 3 263.385 1.466 10 10 CDCEHO C[C@H]1C[NH2+]CC[C@@H]1NCc1cc2c(cc1O)OCO2 ZINC000841063392 726922700 /nfs/dbraw/zinc/92/27/00/726922700.db2.gz IFGZBROLBRCMEW-ONGXEEELSA-N 1 3 264.325 1.209 10 10 CDCEHO C[NH2+]CCOCC[NH2+][C@@H]1CCc2cccc([O-])c21 ZINC000863544478 727816812 /nfs/dbraw/zinc/81/68/12/727816812.db2.gz VNADPKUCOXYSLJ-GFCCVEGCSA-N 1 3 250.342 1.205 10 10 CDCEHO Cc1cc(Cl)cc(C[NH2+]CCCN2CC[NH2+]CC2)c1[O-] ZINC000841030003 728198973 /nfs/dbraw/zinc/19/89/73/728198973.db2.gz QKQPKAQVCAWPRB-UHFFFAOYSA-N 1 3 297.830 1.739 10 10 CDCEHO COc1ccc(O)c([C@H](C)NC[C@@H]2C[NH2+]C[C@H]2C)c1 ZINC000925782672 617697482 /nfs/dbraw/zinc/69/74/82/617697482.db2.gz AEAVZBUWSIOSMD-WOPDTQHZSA-N 1 3 264.369 1.907 10 10 CDCEHO C[C@H](CN)[N@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000843051769 729474937 /nfs/dbraw/zinc/47/49/37/729474937.db2.gz LNILWQGOAJTMBM-CYBMUJFWSA-N 1 3 263.385 1.302 10 10 CDCEHO C[C@H](CN)[N@@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000843051769 729474942 /nfs/dbraw/zinc/47/49/42/729474942.db2.gz LNILWQGOAJTMBM-CYBMUJFWSA-N 1 3 263.385 1.302 10 10 CDCEHO Cc1ccc([C@H](C)[NH2+]CCOCCC[NH3+])c([O-])c1 ZINC000863547060 731515000 /nfs/dbraw/zinc/51/50/00/731515000.db2.gz OOCDBCRCNBKSKX-LBPRGKRZSA-N 1 3 252.358 1.717 10 10 CDCEHO C[NH2+]Cc1ccc(N2CCCN(C)CC2)c(F)c1 ZINC000034824320 171878201 /nfs/dbraw/zinc/87/82/01/171878201.db2.gz LVHOFOQYSFMNNJ-UHFFFAOYSA-N 1 3 251.349 1.687 10 10 CDCEHO C[C@@H](NCCC[NH3+])c1ccc(N2CCOCC2)c(F)c1 ZINC000817938463 734172043 /nfs/dbraw/zinc/17/20/43/734172043.db2.gz LAXFJNSXYWKHON-GFCCVEGCSA-N 1 3 281.375 1.662 10 10 CDCEHO CC(C)[C@H]([NH3+])CCNCc1cc2c(cc1O)OCO2 ZINC000853247447 737565370 /nfs/dbraw/zinc/56/53/70/737565370.db2.gz PSCGXYGFXJBMBJ-LLVKDONJSA-N 1 3 266.341 1.584 10 10 CDCEHO CN(C)c1ccc(/C=C/CN2CCC(O)(C[NH3+])CC2)cc1 ZINC000841108146 618644083 /nfs/dbraw/zinc/64/40/83/618644083.db2.gz OSQKZBMIODQFOR-ONEGZZNKSA-N 1 3 289.423 1.551 10 10 CDCEHO C[C@@H](N)[C@H](C)[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000841078718 746075481 /nfs/dbraw/zinc/07/54/81/746075481.db2.gz HOBMIUWIDXXOGK-OLZOCXBDSA-N 1 3 263.385 1.349 10 10 CDCEHO COc1cccc(CN[C@H]2CC[NH2+]C[C@H]2C)c1O ZINC000841063283 936974307 /nfs/dbraw/zinc/97/43/07/936974307.db2.gz HYOLQLDLHMNREQ-PWSUYJOCSA-N 1 3 250.342 1.488 10 10 CDCEHO NC1(C[NH2+]Cc2ccc(N3CCOCC3)cc2)CCC1 ZINC000841049968 754253346 /nfs/dbraw/zinc/25/33/46/754253346.db2.gz AFFMCDBSKJGMOE-UHFFFAOYSA-N 1 3 275.396 1.494 10 10 CDCEHO C[NH2+]CCOCCN(C)C/C=C\c1ccc(N(C)C)cc1 ZINC000863647460 754450594 /nfs/dbraw/zinc/45/05/94/754450594.db2.gz MPIOILGBSNDWFA-WAYWQWQTSA-N 1 3 291.439 1.934 10 10 CDCEHO Cc1cccc(CN2CCOC3(CC[NH+](C)CC3)C2)c1O ZINC000843431362 756822011 /nfs/dbraw/zinc/82/20/11/756822011.db2.gz CZQWWKFCXBWPEU-UHFFFAOYSA-N 1 3 290.407 1.997 10 10 CDCEHO CCO[C@@H]1CN(Cc2ccccc2O)C[C@H]1C[NH3+] ZINC000405250239 940975971 /nfs/dbraw/zinc/97/59/71/940975971.db2.gz KGEIUXFDMGULAZ-TZMCWYRMSA-N 1 3 250.342 1.188 10 10 CDCEHO COc1cccc([O-])c1C[N@@H+]1C[C@@H](C)[C@H](CC[NH3+])C1 ZINC000903977758 626170038 /nfs/dbraw/zinc/17/00/38/626170038.db2.gz YRSIWRHIIFQENO-VXGBXAGGSA-N 1 3 264.369 1.818 10 10 CDCEHO COc1cccc([O-])c1C[N@H+]1C[C@@H](C)[C@H](CC[NH3+])C1 ZINC000903977758 626170040 /nfs/dbraw/zinc/17/00/40/626170040.db2.gz YRSIWRHIIFQENO-VXGBXAGGSA-N 1 3 264.369 1.818 10 10 CDCEHO COc1cccc(O)c1CNCC[C@@H]([NH3+])C(C)C ZINC000853247599 769007936 /nfs/dbraw/zinc/00/79/36/769007936.db2.gz UXJRGJXPTIGYPU-GFCCVEGCSA-N 1 3 252.358 1.864 10 10 CDCEHO CCOc1ccc(O)c(CN[C@@H]2CC[NH2+]C[C@H]2C)c1 ZINC000841063252 778310627 /nfs/dbraw/zinc/31/06/27/778310627.db2.gz HDJRILVUZQUEOQ-BXUZGUMPSA-N 1 3 264.369 1.879 10 10 CDCEHO COc1cccc(CN[C@H]2CC[NH2+]C[C@@H]2C)c1O ZINC000841063282 783058698 /nfs/dbraw/zinc/05/86/98/783058698.db2.gz HYOLQLDLHMNREQ-JQWIXIFHSA-N 1 3 250.342 1.488 10 10 CDCEHO Nc1c2ccccc2nc2c(C(=O)NCC[NH3+])cccc12 ZINC000029250640 359055874 /nfs/dbraw/zinc/05/58/74/359055874.db2.gz QAEKFVDQNLDMLB-UHFFFAOYSA-N 1 3 280.331 1.659 10 10 CDCEHO C[C@@H]1C[NH2+]CC[C@@H]1NCc1cc2c(cc1O)OCO2 ZINC000841063390 936974004 /nfs/dbraw/zinc/97/40/04/936974004.db2.gz IFGZBROLBRCMEW-KOLCDFICSA-N 1 3 264.325 1.209 10 10 CDCEHO COc1cc(Br)cc([C@H]([NH3+])CCC[NH3+])c1[O-] ZINC000575439124 391381920 /nfs/dbraw/zinc/38/19/20/391381920.db2.gz PIBQHHVKJDMIOA-SECBINFHSA-N 1 3 289.173 1.902 10 10 CDCEHO C[C@@H]1C[NH2+]C[C@H]1CC[NH2+]Cc1cc(F)ccc1[O-] ZINC000903974844 626169254 /nfs/dbraw/zinc/16/92/54/626169254.db2.gz UIKXOELSOUCUKA-GHMZBOCLSA-N 1 3 252.333 1.867 10 10 CDCEHO COc1ccc(N2CC[C@H](NC[C@]3(C)CC[NH2+]C3)C2)cc1 ZINC000849350739 969941033 /nfs/dbraw/zinc/94/10/33/969941033.db2.gz UQDHEPAFLZRXDR-WMLDXEAASA-N 1 3 289.423 1.863 10 10 CDCEHO CCN(CC)c1ccc(C[NH2+]CCCNCCO)cc1 ZINC000013733119 356355878 /nfs/dbraw/zinc/35/58/78/356355878.db2.gz ISWATOMXVJBVIS-UHFFFAOYSA-N 1 3 279.428 1.594 10 10 CDCEHO C[NH2+]C[C@H]1CCN([C@@H](C)c2ccc(O)cc2O)C1 ZINC000071141890 176040010 /nfs/dbraw/zinc/04/00/10/176040010.db2.gz GRQAPTLKCOKRSR-WDEREUQCSA-N 1 3 250.342 1.700 10 10 CDCEHO Cc1cc(O)c(CNCC2([NH3+])CCOCC2)cc1C ZINC000863482076 819857381 /nfs/dbraw/zinc/85/73/81/819857381.db2.gz RMIXQEDJZZJKRA-UHFFFAOYSA-N 1 3 264.369 1.607 10 10 CDCEHO COc1ccc(N2CC[C@@H](NC[C@@]3(C)CC[NH2+]C3)C2)cc1 ZINC000849350737 821355349 /nfs/dbraw/zinc/35/53/49/821355349.db2.gz UQDHEPAFLZRXDR-PBHICJAKSA-N 1 3 289.423 1.863 10 10 CDCEHO COc1ccc(N2CC[C@H]([NH2+]CC(C)(C)N)C2)cc1 ZINC000849350715 969940897 /nfs/dbraw/zinc/94/08/97/969940897.db2.gz SMVYRWXVPQFIBC-LBPRGKRZSA-N 1 3 263.385 1.601 10 10 CDCEHO Oc1ccccc1C[NH+]1CCC(N2CC[C@@H](O)C2)CC1 ZINC000827699537 823735061 /nfs/dbraw/zinc/73/50/61/823735061.db2.gz IKWUHRRNZZXNTA-OAHLLOKOSA-N 1 3 276.380 1.423 10 10 CDCEHO COC(=O)[C@]12C[C@H]([NH3+])C[C@H]1C[N@H+](Cc1ccccc1[O-])C2 ZINC000903979200 626170503 /nfs/dbraw/zinc/17/05/03/626170503.db2.gz YHZSKCFVQBJVLI-ZENOOKHLSA-N 1 3 290.363 1.105 10 10 CDCEHO COC(=O)[C@]12C[C@H]([NH3+])C[C@H]1C[N@@H+](Cc1ccccc1[O-])C2 ZINC000903979200 626170504 /nfs/dbraw/zinc/17/05/04/626170504.db2.gz YHZSKCFVQBJVLI-ZENOOKHLSA-N 1 3 290.363 1.105 10 10 CDCEHO COc1cc(O)c(C[NH2+]CC2(N)CCOCC2)cc1OC ZINC000863481164 835830747 /nfs/dbraw/zinc/83/07/47/835830747.db2.gz AQSPILWOHBWXIV-UHFFFAOYSA-N 1 3 296.367 1.007 10 10 CDCEHO C[C@H](N)[C@H](C)[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000841078726 626141256 /nfs/dbraw/zinc/14/12/56/626141256.db2.gz HOBMIUWIDXXOGK-STQMWFEESA-N 1 3 263.385 1.349 10 10 CDCEHO COc1cccc(CNC[C@@H]2C[NH2+]C[C@H]2C)c1O ZINC000903965123 626171804 /nfs/dbraw/zinc/17/18/04/626171804.db2.gz WGKXHJGGVLKRSH-PWSUYJOCSA-N 1 3 250.342 1.346 10 10 CDCEHO C[C@@H]([NH3+])c1ccc(N2CCCN(C)CC2)c(F)c1 ZINC000020217770 171080885 /nfs/dbraw/zinc/08/08/85/171080885.db2.gz PXMLEKNNBHXVKV-LLVKDONJSA-N 1 3 251.349 1.987 10 10 CDCEHO COc1cc(Br)cc([C@@H]([NH3+])CCC[NH3+])c1[O-] ZINC000575439135 391382059 /nfs/dbraw/zinc/38/20/59/391382059.db2.gz PIBQHHVKJDMIOA-VIFPVBQESA-N 1 3 289.173 1.902 10 10 CDCEHO C[C@@H](CN(C)CCC[NH+](C)C)[NH2+]Cc1cc(F)ccc1[O-] ZINC000826902046 710428672 /nfs/dbraw/zinc/42/86/72/710428672.db2.gz HIBIIRUJEZUCKA-ZDUSSCGKSA-N 1 3 297.418 1.893 10 10 CDCEHO CC[C@@H]([NH2+]CCOCCC[NH3+])c1ccccc1[O-] ZINC000863547577 710433269 /nfs/dbraw/zinc/43/32/69/710433269.db2.gz PYXFOFRJPMKZMG-CYBMUJFWSA-N 1 3 252.358 1.798 10 10 CDCEHO C[NH2+]CCOCC[NH2+][C@H](C)c1ccc(C)cc1[O-] ZINC000863543886 678775388 /nfs/dbraw/zinc/77/53/88/678775388.db2.gz FQGXKWYOKPIBAI-GFCCVEGCSA-N 1 3 252.358 1.587 10 10 CDCEHO COc1cc(O)c(CN[C@@H]2CC[NH2+]C[C@@H]2C)cc1OC ZINC000841063731 621623174 /nfs/dbraw/zinc/62/31/74/621623174.db2.gz NGDAYCZFIDRPGH-CMPLNLGQSA-N 1 3 280.368 1.497 10 10 CDCEHO NC[C@H]1CCCC[N@@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000843047778 685551478 /nfs/dbraw/zinc/55/14/78/685551478.db2.gz UJXJEDQAZUUOFN-QGZVFWFLSA-N 1 3 289.423 1.836 10 10 CDCEHO NC[C@H]1CCCC[N@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000843047778 685551486 /nfs/dbraw/zinc/55/14/86/685551486.db2.gz UJXJEDQAZUUOFN-QGZVFWFLSA-N 1 3 289.423 1.836 10 10 CDCEHO NC1(C[NH2+]Cc2ccc3c(c2)CCO3)CCOCC1 ZINC000863481201 686797989 /nfs/dbraw/zinc/79/79/89/686797989.db2.gz BWMJTVZNPYQUFV-UHFFFAOYSA-N 1 3 262.353 1.219 10 10 CDCEHO C[C@H]([NH2+]CCOCCC[NH3+])c1cc(F)ccc1[O-] ZINC000863546325 688891941 /nfs/dbraw/zinc/89/19/41/688891941.db2.gz LIZLUMQKEYPELB-JTQLQIEISA-N 1 3 256.321 1.547 10 10 CDCEHO C[C@@H]([NH2+]CC1(N)CCOCC1)c1ccc(N(C)C)cc1 ZINC000863542218 695341072 /nfs/dbraw/zinc/34/10/72/695341072.db2.gz UGYDMFBOIDVWHW-CYBMUJFWSA-N 1 3 277.412 1.911 10 10 CDCEHO [O-]c1ccccc1C[NH+]1CCC(CO[C@H]2CC[NH2+]C2)CC1 ZINC000530249850 368152861 /nfs/dbraw/zinc/15/28/61/368152861.db2.gz ZEXHKJZPZSUEHO-INIZCTEOSA-N 1 3 290.407 1.983 10 10 CDCEHO C[C@@H]([NH2+]CCN1CCC([NH3+])CC1)c1cc(F)ccc1[O-] ZINC000925811759 617754696 /nfs/dbraw/zinc/75/46/96/617754696.db2.gz KUDOQIAVLZDMPC-LLVKDONJSA-N 1 3 281.375 1.605 10 10 CDCEHO COc1cc(O)c(CN2C[C@@H](C)[C@](C)(C[NH3+])C2)cc1OC ZINC000841090008 628677022 /nfs/dbraw/zinc/67/70/22/628677022.db2.gz CZRLVRTUAKPYHA-BDJLRTHQSA-N 1 3 294.395 1.826 10 10 CDCEHO COc1ccc(N2CC[C@@H]([NH2+]CC(C)(C)N)C2)cc1 ZINC000849350714 729075385 /nfs/dbraw/zinc/07/53/85/729075385.db2.gz SMVYRWXVPQFIBC-GFCCVEGCSA-N 1 3 263.385 1.601 10 10 CDCEHO C[NH2+]C[C@H]1CCN([C@H](C)c2ccc(O)cc2O)C1 ZINC000071141892 176040158 /nfs/dbraw/zinc/04/01/58/176040158.db2.gz GRQAPTLKCOKRSR-GHMZBOCLSA-N 1 3 250.342 1.700 10 10 CDCEHO COc1ccc(N2CC[C@H](N[C@H]3CCC[C@@H]3C[NH3+])C2)cc1 ZINC000854216561 740234984 /nfs/dbraw/zinc/23/49/84/740234984.db2.gz AHSGPDMABRHQEA-KEYYUXOJSA-N 1 3 289.423 1.991 10 10 CDCEHO COc1ccc(N2CC[C@H]([NH2+][C@H]3CCC[C@@H]3CN)C2)cc1 ZINC000854216561 740234990 /nfs/dbraw/zinc/23/49/90/740234990.db2.gz AHSGPDMABRHQEA-KEYYUXOJSA-N 1 3 289.423 1.991 10 10 CDCEHO Cc1cc(CN2CCNCC[NH2+]CC2)ccc1N(C)C ZINC000923461345 749134978 /nfs/dbraw/zinc/13/49/78/749134978.db2.gz VYYYSAGIOVDFLM-UHFFFAOYSA-N 1 3 276.428 1.056 10 10 CDCEHO COc1cc(O)c(CN[C@H]2CC[NH2+]C[C@@H]2C)cc1OC ZINC000841063733 621622785 /nfs/dbraw/zinc/62/27/85/621622785.db2.gz NGDAYCZFIDRPGH-JQWIXIFHSA-N 1 3 280.368 1.497 10 10 CDCEHO CCOc1ccc(C[NH2+]CCOCCC[NH3+])c([O-])c1 ZINC000863484754 772615591 /nfs/dbraw/zinc/61/55/91/772615591.db2.gz LOHMRDCKURBXKM-UHFFFAOYSA-N 1 3 268.357 1.246 10 10 CDCEHO CCC[N@@H+](Cc1ccccc1[O-])C[C@H]1CC2(C[NH2+]C2)CO1 ZINC000923310306 781683136 /nfs/dbraw/zinc/68/31/36/781683136.db2.gz DYTJCFXNYQMAFQ-OAHLLOKOSA-N 1 3 290.407 1.983 10 10 CDCEHO CCC[N@H+](Cc1ccccc1[O-])C[C@H]1CC2(C[NH2+]C2)CO1 ZINC000923310306 781683143 /nfs/dbraw/zinc/68/31/43/781683143.db2.gz DYTJCFXNYQMAFQ-OAHLLOKOSA-N 1 3 290.407 1.983 10 10 CDCEHO CCCN1CCN([C@@H](C[NH3+])c2ccc(N(C)C)cc2)CC1 ZINC000020179680 171044574 /nfs/dbraw/zinc/04/45/74/171044574.db2.gz ZHRHRHKONOYDEY-KRWDZBQOSA-N 1 3 290.455 1.780 10 10 CDCEHO CCO[C@@H]1CN(Cc2cc(C)c(C)cc2O)C[C@H]1C[NH3+] ZINC000844906325 931721805 /nfs/dbraw/zinc/72/18/05/931721805.db2.gz RSLBMJVQKLECPD-GDBMZVCRSA-N 1 3 278.396 1.805 10 10 CDCEHO COc1cc(O)c(CN[C@H]2CC[NH2+]C[C@H]2C)cc1OC ZINC000841063735 621623073 /nfs/dbraw/zinc/62/30/73/621623073.db2.gz NGDAYCZFIDRPGH-PWSUYJOCSA-N 1 3 280.368 1.497 10 10 CDCEHO COc1ccc(O)c(CN(C)[C@H]2CCC[NH2+]CC2)c1 ZINC000231456605 787884356 /nfs/dbraw/zinc/88/43/56/787884356.db2.gz JIDXQZWTDNANBJ-ZDUSSCGKSA-N 1 3 264.369 1.975 10 10 CDCEHO Cc1ccc(O)c(C[NH+]2CCC(N3CC[C@@H](O)C3)CC2)c1 ZINC000827700484 936604585 /nfs/dbraw/zinc/60/45/85/936604585.db2.gz UZBXEMFRCATQJR-MRXNPFEDSA-N 1 3 290.407 1.732 10 10 CDCEHO COc1cccc([O-])c1C[NH2+]C[C@H]1C[C@@H]([NH+](C)C)C1 ZINC000848562906 790307336 /nfs/dbraw/zinc/30/73/36/790307336.db2.gz MCDFSZWHOCQWPT-TXEJJXNPSA-N 1 3 264.369 1.831 10 10 CDCEHO C[C@H](NCCC[NH3+])c1ccc(N2CCOCC2)c(F)c1 ZINC000817938464 792300543 /nfs/dbraw/zinc/30/05/43/792300543.db2.gz LAXFJNSXYWKHON-LBPRGKRZSA-N 1 3 281.375 1.662 10 10 CDCEHO c1cc(N2CCOCC2)ccc1CNCCC[NH+]1CCC1 ZINC000767155064 576163492 /nfs/dbraw/zinc/16/34/92/576163492.db2.gz JSPMWTLUXKLGPF-UHFFFAOYSA-N 1 3 289.423 1.709 10 10 CDCEHO C[NH2+]CCOCC[N@H+](C)Cc1cc(F)ccc1[O-] ZINC000706629313 923077105 /nfs/dbraw/zinc/07/71/05/923077105.db2.gz RAUMRZMMWXCNAB-UHFFFAOYSA-N 1 3 256.321 1.199 10 10 CDCEHO C[NH2+]CCOCC[N@@H+](C)Cc1cc(F)ccc1[O-] ZINC000706629313 923077128 /nfs/dbraw/zinc/07/71/28/923077128.db2.gz RAUMRZMMWXCNAB-UHFFFAOYSA-N 1 3 256.321 1.199 10 10 CDCEHO Nc1ccc(CCNCc2nc3c(s2)C[NH2+]CC3)cc1 ZINC000853246813 927990588 /nfs/dbraw/zinc/99/05/88/927990588.db2.gz TWLWYANHIFZSHS-UHFFFAOYSA-N 1 3 288.420 1.703 10 10 CDCEHO CCO[C@@H]1CN(Cc2cc(C)ccc2O)C[C@H]1C[NH3+] ZINC000405506037 940989672 /nfs/dbraw/zinc/98/96/72/940989672.db2.gz DIQAOQFJQYYEGC-UKRRQHHQSA-N 1 3 264.369 1.496 10 10 CDCEHO [NH3+]C1CCN(CC[NH2+][C@@H]2CCc3cccc([O-])c32)CC1 ZINC000925816391 617772166 /nfs/dbraw/zinc/77/21/66/617772166.db2.gz GFUSFLSDXRSBFZ-CQSZACIVSA-N 1 3 275.396 1.392 10 10 CDCEHO CCOc1cccc(CN[C@H]2CC[NH2+]C[C@H]2C)c1O ZINC000841063437 621620829 /nfs/dbraw/zinc/62/08/29/621620829.db2.gz JORCNHAHRHJRMG-YPMHNXCESA-N 1 3 264.369 1.879 10 10 CDCEHO COc1ccc(N2CC[C@H](N[C@@H]3CCC[C@@H]3C[NH3+])C2)cc1 ZINC000854216559 813336544 /nfs/dbraw/zinc/33/65/44/813336544.db2.gz AHSGPDMABRHQEA-JKIFEVAISA-N 1 3 289.423 1.991 10 10 CDCEHO COc1ccc(N2CC[C@H]([NH2+][C@@H]3CCC[C@@H]3CN)C2)cc1 ZINC000854216559 813336552 /nfs/dbraw/zinc/33/65/52/813336552.db2.gz AHSGPDMABRHQEA-JKIFEVAISA-N 1 3 289.423 1.991 10 10 CDCEHO CC[C@@H]([NH2+]CCN1CCC([NH3+])CC1)c1ccccc1[O-] ZINC000925811707 819650610 /nfs/dbraw/zinc/65/06/10/819650610.db2.gz KDVPDCHVBKXHPJ-OAHLLOKOSA-N 1 3 277.412 1.856 10 10 CDCEHO CN(C)c1ccc(/C=C/CN(C)CCOCC[NH3+])cc1 ZINC000863652192 929585303 /nfs/dbraw/zinc/58/53/03/929585303.db2.gz PILMJDWBVXFOBU-SNAWJCMRSA-N 1 3 277.412 1.673 10 10 CDCEHO CN(C)c1ccc(/C=C\CN2CCC(O)(C[NH3+])CC2)cc1 ZINC000841108145 618644303 /nfs/dbraw/zinc/64/43/03/618644303.db2.gz OSQKZBMIODQFOR-ARJAWSKDSA-N 1 3 289.423 1.551 10 10 CDCEHO C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccccc2[O-])CC1 ZINC000179571975 391212057 /nfs/dbraw/zinc/21/20/57/391212057.db2.gz IDAXWVHLLPMQJX-CQSZACIVSA-N 1 3 292.423 1.917 10 10 CDCEHO C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccccc2[O-])CC1 ZINC000179571975 391212058 /nfs/dbraw/zinc/21/20/58/391212058.db2.gz IDAXWVHLLPMQJX-CQSZACIVSA-N 1 3 292.423 1.917 10 10 CDCEHO CCOc1ccc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2C)c([O-])c1 ZINC000903964817 626171495 /nfs/dbraw/zinc/17/14/95/626171495.db2.gz RSKNCWBNPNDFBJ-YPMHNXCESA-N 1 3 264.369 1.736 10 10 CDCEHO CC1(C)C[NH2+]CC[C@@H](NCc2cc3c(cc2O)OCO3)C1 ZINC000872251757 829338705 /nfs/dbraw/zinc/33/87/05/829338705.db2.gz MKKIBJSCFWNQCC-GFCCVEGCSA-N 1 3 292.379 1.989 10 10 CDCEHO COc1ccc(O)c([C@@H](C)NC[C@@H]2C[NH2+]C[C@H]2C)c1 ZINC000925782668 829979587 /nfs/dbraw/zinc/97/95/87/829979587.db2.gz AEAVZBUWSIOSMD-UTUOFQBUSA-N 1 3 264.369 1.907 10 10 CDCEHO COc1ccc(N2CC[C@H](N[C@H]3CCC[C@H]3C[NH3+])C2)cc1 ZINC000854216563 833803223 /nfs/dbraw/zinc/80/32/23/833803223.db2.gz AHSGPDMABRHQEA-ZQIUZPCESA-N 1 3 289.423 1.991 10 10 CDCEHO COc1ccc(N2CC[C@H]([NH2+][C@H]3CCC[C@H]3CN)C2)cc1 ZINC000854216563 833803224 /nfs/dbraw/zinc/80/32/24/833803224.db2.gz AHSGPDMABRHQEA-ZQIUZPCESA-N 1 3 289.423 1.991 10 10 CDCEHO COc1cc(O)c(C[NH2+][C@H](C)[C@@H](C)N)cc1OC ZINC000841076821 625981179 /nfs/dbraw/zinc/98/11/79/625981179.db2.gz QLUZIXZQXCQANE-RKDXNWHRSA-N 1 3 254.330 1.235 10 10 CDCEHO C[N@@H+](Cc1ccccc1[O-])C[C@@H]1CC2(C[NH2+]C2)CO1 ZINC000923305796 837099821 /nfs/dbraw/zinc/09/98/21/837099821.db2.gz GBLMLDQQYMYINF-ZDUSSCGKSA-N 1 3 262.353 1.203 10 10 CDCEHO C[N@H+](Cc1ccccc1[O-])C[C@@H]1CC2(C[NH2+]C2)CO1 ZINC000923305796 837099831 /nfs/dbraw/zinc/09/98/31/837099831.db2.gz GBLMLDQQYMYINF-ZDUSSCGKSA-N 1 3 262.353 1.203 10 10 CDCEHO C[NH2+]CCOCC[NH2+][C@H](C)c1cc(F)ccc1[O-] ZINC000863544379 840318079 /nfs/dbraw/zinc/31/80/79/840318079.db2.gz RZGXLNKTWWEFDI-SNVBAGLBSA-N 1 3 256.321 1.418 10 10 CDCEHO CCCN1CCN([C@H](C[NH3+])c2ccc(N(C)C)cc2)CC1 ZINC000020179682 171044299 /nfs/dbraw/zinc/04/42/99/171044299.db2.gz ZHRHRHKONOYDEY-QGZVFWFLSA-N 1 3 290.455 1.780 10 10 CDCEHO C[NH2+]CCOCC[NH2+][C@@H]1C[C@H](C)c2c1c([O-])ccc2F ZINC000863544104 929566172 /nfs/dbraw/zinc/56/61/72/929566172.db2.gz LABUPVIRBFPQFU-CMPLNLGQSA-N 1 3 282.359 1.905 10 10 CDCEHO COc1cc(O)c(C[NH2+][C@H](C)[C@H](C)N)cc1OC ZINC000841076819 625981191 /nfs/dbraw/zinc/98/11/91/625981191.db2.gz QLUZIXZQXCQANE-DTWKUNHWSA-N 1 3 254.330 1.235 10 10 CDCEHO C[NH2+]CCOCC[NH2+][C@@H]1C[C@@H](C)c2c1c([O-])ccc2F ZINC000863544107 705920798 /nfs/dbraw/zinc/92/07/98/705920798.db2.gz LABUPVIRBFPQFU-ZYHUDNBSSA-N 1 3 282.359 1.905 10 10 CDCEHO [NH3+]CCCOCC[NH2+][C@@H]1CCc2cccc([O-])c21 ZINC000863545858 929569061 /nfs/dbraw/zinc/56/90/61/929569061.db2.gz ICWVBKSDZKGIIQ-GFCCVEGCSA-N 1 3 250.342 1.335 10 10 CDCEHO COc1ccc(O)c(CN[C@H]2CC[NH2+]C[C@H]2C)c1 ZINC000841063653 618679576 /nfs/dbraw/zinc/67/95/76/618679576.db2.gz MTVPBBDFLHWNKW-MFKMUULPSA-N 1 3 250.342 1.488 10 10 CDCEHO