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+]1CCC2(CC1)CC(=O)c1ccc(C=CC(=O)NO)cc1O2 ZINC000073220068 191294466 /nfs/dbraw/zinc/29/44/66/191294466.db2.gz WHHGTZGKZQRFCD-HWKANZROSA-N 1 0 316.357 1.635 1 30 DDEFRO Cn1c(C=Cc2ccc(C=NNC(=N)N)cc2)c[n+]2ccccc12 ZINC000006072349 181310574 /nfs/dbraw/zinc/31/05/74/181310574.db2.gz MPMKLVTXZDMRQB-SGXCZKNVSA-N 1 0 319.392 1.751 1 30 DDEFRO Cc1cc(-c2nc3n(c2C=NNC(N)=[NH2+])CCS3)c(C)s1 ZINC000029133574 518186230 /nfs/dbraw/zinc/18/62/30/518186230.db2.gz IGIFHGOYWDOGJL-OMCISZLKSA-N 1 0 320.447 1.941 1 30 DDEFRO N#C[C@]1(NC(=O)[C@@H]([NH3+])Cc2cncs2)C[C@H]1c1ccccc1 ZINC000040980170 183154654 /nfs/dbraw/zinc/15/46/54/183154654.db2.gz ZDIWELBONJHKGV-OFQRWUPVSA-N 1 0 312.398 1.579 1 30 DDEFRO C=CCN1CC[NH+](CCCN=C(NC#N)c2ccccn2)CC1 ZINC000082149805 192361918 /nfs/dbraw/zinc/36/19/18/192361918.db2.gz XJUWBUDPNJJTPD-UHFFFAOYSA-N 1 0 312.421 1.093 1 30 DDEFRO O=C1c2[nH]cc3c2C(=[NH+]CC3)C=C1NCCc1ccc(O)cc1 ZINC000006535558 181352048 /nfs/dbraw/zinc/35/20/48/181352048.db2.gz BBIQXQHDNKDTQK-UHFFFAOYSA-N 1 0 307.353 1.978 1 30 DDEFRO Cc1ccc2n(C)c(-c3ccc(C=NNC(=N)N)cc3)c[n+]2c1 ZINC000006523044 181348767 /nfs/dbraw/zinc/34/87/67/181348767.db2.gz PCKZVFWRPGCRDN-AWQFTUOYSA-N 1 0 307.381 1.556 1 30 DDEFRO CCS[C@@H]1C[NH2+][C@H](C(=O)N[C@H](C#N)Cc2ccccc2)C1 ZINC000049116088 183713612 /nfs/dbraw/zinc/71/36/12/183713612.db2.gz WDIOLMZFWMAZKM-KKUMJFAQSA-N 1 0 303.431 1.721 1 30 DDEFRO Cn1c(-c2ccc(C=NNC(=N)NO)cc2)c[n+]2ccccc12 ZINC000006072358 181310536 /nfs/dbraw/zinc/31/05/36/181310536.db2.gz DCLWXNNAQUCKLV-VCHYOVAHSA-N 1 0 309.353 1.268 1 30 DDEFRO C#CC[N@@H+](C)C[C@H](O)COc1ccc(CCC(=O)OC)cc1 ZINC000096934654 185392810 /nfs/dbraw/zinc/39/28/10/185392810.db2.gz KGXFKEJJGJLPDA-HNNXBMFYSA-N 1 0 305.374 1.097 1 30 DDEFRO CCCCCCCCCCSC[C@H]1[NH2+][C@@H](CO)[C@@H](O)[C@@H]1O ZINC000043815261 183386589 /nfs/dbraw/zinc/38/65/89/183386589.db2.gz RRWGIAYCKILOFK-ZJIFWQFVSA-N 1 0 319.511 1.915 1 30 DDEFRO CC(=O)O[C@H]1C[C@H]2C[C@@H]([NH2+]CC(=O)N3CCC[C@H]3C#N)C[C@H]2C1 ZINC000101349658 193811575 /nfs/dbraw/zinc/81/15/75/193811575.db2.gz NTIBNDWUGAHYHU-XFIYOXNOSA-N 1 0 319.405 1.211 1 30 DDEFRO Cn1cc2c3c1C(=O)C1=C(C3=[NH+]CC2)C2(C=CC(=O)C=C2)CCN1 ZINC000043640860 183376771 /nfs/dbraw/zinc/37/67/71/183376771.db2.gz WXCBTRRCEUFZOQ-UHFFFAOYSA-N 1 0 319.364 1.496 1 30 DDEFRO N#Cc1ccccc1Cn1c(=O)ccnc1N1CCC[C@@H]([NH3+])C1 ZINC000066103215 134829648 /nfs/dbraw/zinc/82/96/48/134829648.db2.gz POHSBHIAGHYTOC-OAHLLOKOSA-N 1 0 309.373 1.091 1 30 DDEFRO CCCCCCCCCC[NH2+][C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000036159330 581094586 /nfs/dbraw/zinc/09/45/86/581094586.db2.gz UFJZWRZEDMODHM-TWMKSMIVSA-N 1 0 315.454 1.100 1 30 DDEFRO CC1(C)NC(=C(C#N)[N+](=O)C(=O)c2ccccc2)C(C)(C)N1O ZINC000073332761 191304487 /nfs/dbraw/zinc/30/44/87/191304487.db2.gz PWMCYOFPYIWFFO-XDHOZWIPSA-N 1 0 314.345 1.962 1 30 DDEFRO C[N+]1(CC(=O)Nc2ccc(C3=NNC(=O)CC3)cc2)CCCC1 ZINC000027891926 182496490 /nfs/dbraw/zinc/49/64/90/182496490.db2.gz GUGKVGUZVMYFME-UHFFFAOYSA-O 1 0 315.397 1.480 1 30 DDEFRO C[C@@]12C[C@H]3CC/C(=N\O)[C@@H](C1)[C@@]3([NH+]1CCOCC1)C/C2=N/O ZINC000195514249 201396884 /nfs/dbraw/zinc/39/68/84/201396884.db2.gz GKELHXYNBNIXOX-CGILKPCESA-N 1 0 307.394 1.948 1 30 DDEFRO CCOC(=O)c1ccc(C#C[C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CO)cc1 ZINC000040406198 183062056 /nfs/dbraw/zinc/06/20/56/183062056.db2.gz GEZQBWZWZWILMT-OKZBNKHCSA-N 1 0 313.397 1.918 1 30 DDEFRO N#C[C@H]1CC[C@@H](C#N)N1C(=O)C[NH2+]C1(CCCO)CCCCC1 ZINC000013687534 181879922 /nfs/dbraw/zinc/87/99/22/181879922.db2.gz AIYYOZBZPALYHO-GASCZTMLSA-N 1 0 318.421 1.458 1 30 DDEFRO CNC(=[NH2+])Nc1nc(-c2cccc(CNC(C)=O)c2)cs1 ZINC000003930728 181058116 /nfs/dbraw/zinc/05/81/16/181058116.db2.gz ZWHOXLHUNPNLQT-UHFFFAOYSA-N 1 0 303.391 1.612 1 30 DDEFRO C=CCN1c2ccccc2C(=O)N(CC2CC[NH2+]CC2)CC1=O ZINC000095563524 185379925 /nfs/dbraw/zinc/37/99/25/185379925.db2.gz IWNOCFJLSYXVAT-UHFFFAOYSA-N 1 0 313.401 1.661 1 30 DDEFRO C=CCC(C)(C)C[NH2+][C@@H]1C[C@H](N)[C@@]2(CCC=CCO2)[C@H](O)[C@H]1O ZINC000066259712 184399283 /nfs/dbraw/zinc/39/92/83/184399283.db2.gz DMJPZNSQIMFJNQ-JFBPSJKJSA-N 1 0 324.465 1.105 1 30 DDEFRO N#Cc1cnc(Nc2cc(CN3CC[NH2+]CC3)ccn2)s1 ZINC000022449091 182322407 /nfs/dbraw/zinc/32/24/07/182322407.db2.gz LJXLOEHKZRKIIO-UHFFFAOYSA-N 1 0 300.391 1.559 1 30 DDEFRO C=CCN1CC[C@H]([NH+]2CCN(c3ccccc3)CC2)[C@H](O)C1 ZINC000040563978 183102905 /nfs/dbraw/zinc/10/29/05/183102905.db2.gz NUKZUYLTMRMXCQ-ZWKOTPCHSA-N 1 0 301.434 1.430 1 30 DDEFRO C[NH+](C)CCc1c(C#N)[nH]c2ccc(C[C@H]3COC(=O)N3)cc21 ZINC000013605877 181868448 /nfs/dbraw/zinc/86/84/48/181868448.db2.gz OFZANCWKLBDRHQ-LBPRGKRZSA-N 1 0 312.373 1.795 1 30 DDEFRO COc1ccc2c(c1O)[C@]13CC[NH2+][C@H](C2)[C@@H]1C=C(OC)C(=O)C3 ZINC000014709644 181967095 /nfs/dbraw/zinc/96/70/95/181967095.db2.gz BJJRDCBDIOEIKD-IUUKEHGRSA-N 1 0 315.369 1.676 1 30 DDEFRO CCCOCC1([NH2+]CC(=O)N2[C@@H](C#N)CC[C@H]2C#N)CCCC1 ZINC000013687455 181879947 /nfs/dbraw/zinc/87/99/47/181879947.db2.gz KHJGKHYVRFFVGL-GASCZTMLSA-N 1 0 318.421 1.722 1 30 DDEFRO CC(C)[NH2+][C@@H](C)[C@@H](O)COc1ccccc1/C=N/n1cnnc1 ZINC000028767862 182538746 /nfs/dbraw/zinc/53/87/46/182538746.db2.gz HRYNGYHWUHTXMQ-DHTMFSNXSA-N 1 0 317.393 1.287 1 30 DDEFRO COc1ccc2c(c1O)[C@@]13CC[NH2+][C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000003941591 181058099 /nfs/dbraw/zinc/05/80/99/181058099.db2.gz BJJRDCBDIOEIKD-FTLABTOESA-N 1 0 315.369 1.676 1 30 DDEFRO CCCCCCCCCC[NH2+][C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000058650427 581094532 /nfs/dbraw/zinc/09/45/32/581094532.db2.gz UFJZWRZEDMODHM-LTIDMASMSA-N 1 0 315.454 1.100 1 30 DDEFRO C[NH+]1CCC2(CC1)Oc1ccc(/C=C/C(=O)NO)cc1C2=O ZINC000073220836 191294347 /nfs/dbraw/zinc/29/43/47/191294347.db2.gz LJKAHHRXQFBAHC-HWKANZROSA-N 1 0 302.330 1.245 1 30 DDEFRO COCCN1C(=O)CC[C@@H]2[C@@H]1CC[N@@H+]2Cc1cccc(C#N)c1 ZINC000299841979 257103944 /nfs/dbraw/zinc/10/39/44/257103944.db2.gz HBSHPMBWIKRHDD-SJORKVTESA-N 1 0 313.401 1.770 1 30 DDEFRO CCC(NCCN1CC[NH2+]CC1)=C1C(=O)CC(C)(C)CC1=O ZINC000022807616 182335888 /nfs/dbraw/zinc/33/58/88/182335888.db2.gz XYLKYSCKKQQDQA-CPNJWEJPSA-N 1 0 307.438 1.944 1 30 DDEFRO C[NH+]1CCC2(CC1)CC(=O)c1cc(C=CC(=O)NO)ccc1O2 ZINC000073221432 191294501 /nfs/dbraw/zinc/29/45/01/191294501.db2.gz FLQFOLVTAMFZAN-HWKANZROSA-N 1 0 316.357 1.635 1 30 DDEFRO Cc1cccc(C(=O)N2CCN(C[C@@H]([NH3+])CS)CC2)c1C ZINC000022938329 182343266 /nfs/dbraw/zinc/34/32/66/182343266.db2.gz VWWKWHDMKOYXDR-CQSZACIVSA-N 1 0 307.463 1.318 1 30 DDEFRO CC(C)[C@@H](CO)[NH2+][C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O ZINC000096941770 185393274 /nfs/dbraw/zinc/39/32/74/185393274.db2.gz LUDUBZUOROCVBO-VNQPRFMTSA-N 1 0 304.390 1.738 1 30 DDEFRO N#C[C@@H]1C[C@H](F)CN1C(=O)C[NH2+]C1C2CC3CC(C2)CC1C3 ZINC000040379901 183057680 /nfs/dbraw/zinc/05/76/80/183057680.db2.gz OTMNCRBKPPTVMH-ZCTFTRCFSA-N 1 0 305.397 1.863 1 30 DDEFRO C=CCN1C[C@@H]2[C@H](O)CC[C@H]1C[N@H+]2Cc1ccc(OC)cc1 ZINC000040421469 183064724 /nfs/dbraw/zinc/06/47/24/183064724.db2.gz YASTXGPLRSAXQH-CGTJXYLNSA-N 1 0 302.418 1.891 1 30 DDEFRO CCCCCCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169363280 581096825 /nfs/dbraw/zinc/09/68/25/581096825.db2.gz UFJZWRZEDMODHM-QBPKDAKJSA-N 1 0 315.454 1.100 1 30 DDEFRO N#C[C@H]1CC[C@@H](C#N)N1C(=O)C[NH2+]C12CC3CC(CC(C3)C1)C2 ZINC000013687373 181879591 /nfs/dbraw/zinc/87/95/91/181879591.db2.gz RJTYGLCTQWLNAN-MJOOJJJVSA-N 1 0 312.417 1.952 1 30 DDEFRO N#C[C@]1(NC(=O)[C@H]([NH3+])Cc2cncs2)C[C@H]1c1ccccc1 ZINC000040980168 183154279 /nfs/dbraw/zinc/15/42/79/183154279.db2.gz ZDIWELBONJHKGV-SQWLQELKSA-N 1 0 312.398 1.579 1 30 DDEFRO CCCN(/C=[NH+]\c1ccn([C@@H]2CC[C@H](CO)O2)c(=O)n1)CCC ZINC000058590685 184123982 /nfs/dbraw/zinc/12/39/82/184123982.db2.gz IPVPXLSBZNYHEM-KHWLQVBSSA-N 1 0 322.409 1.695 1 30 DDEFRO CCCCCCCCCC[NH2+][C@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000169363283 581096954 /nfs/dbraw/zinc/09/69/54/581096954.db2.gz UFJZWRZEDMODHM-MWDXBVQZSA-N 1 0 315.454 1.100 1 30 DDEFRO CC(C)[C@@H](CO)[NH2+][C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O ZINC000096941771 185393169 /nfs/dbraw/zinc/39/31/69/185393169.db2.gz LUDUBZUOROCVBO-BMFZPTHFSA-N 1 0 304.390 1.738 1 30 DDEFRO CCCCCCCCCC[NH2+][C@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169363281 581096930 /nfs/dbraw/zinc/09/69/30/581096930.db2.gz UFJZWRZEDMODHM-YLFCFFPRSA-N 1 0 315.454 1.100 1 30 DDEFRO Cc1c(Cl)c(C#N)ccc1/[NH+]=C1\N(C)C[C@@H]2[C@H](O)CCN12 ZINC000053195704 581091643 /nfs/dbraw/zinc/09/16/43/581091643.db2.gz BCRIHEXPHCZBDQ-BHQQRDBZSA-N 1 0 304.781 1.888 1 30 DDEFRO CCCCCCCCCC[NH2+][C@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000036159334 581094516 /nfs/dbraw/zinc/09/45/16/581094516.db2.gz UFJZWRZEDMODHM-NXOAAHMSSA-N 1 0 315.454 1.100 1 30 DDEFRO COCCNC(=O)[C@H]1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000061908312 184194640 /nfs/dbraw/zinc/19/46/40/184194640.db2.gz LVZYEKVZTUWBAT-KRWDZBQOSA-N 1 0 315.417 1.923 3 30 DDEFRO N#Cc1cnc(Nc2cc(N3CCC[C@H]([NH3+])CC3)ncn2)s1 ZINC000028570857 581096625 /nfs/dbraw/zinc/09/66/25/581096625.db2.gz BYTKHJNOVNKMAZ-JTQLQIEISA-N 1 0 315.406 1.866 1 30 DDEFRO CCCCCCCCCCSC[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H]1O ZINC000169370585 197745830 /nfs/dbraw/zinc/74/58/30/197745830.db2.gz RRWGIAYCKILOFK-KLHDSHLOSA-N 1 0 319.511 1.915 1 30 DDEFRO C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C[N@H+](C)CCO)[C@@H]2CC1 ZINC000040934037 183149235 /nfs/dbraw/zinc/14/92/35/183149235.db2.gz FNXFHOSGVTWLFY-LMGNHXBGSA-N 1 0 323.433 1.746 1 30 DDEFRO CCCCCCCCCC[NH2+][C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000169363282 581096836 /nfs/dbraw/zinc/09/68/36/581096836.db2.gz UFJZWRZEDMODHM-YYIAUSFCSA-N 1 0 315.454 1.100 1 30 DDEFRO Cc1cc[n+]2cc(-c3ccc(C=NNC(=N)NO)cc3)n(C)c2c1 ZINC000040472322 183073576 /nfs/dbraw/zinc/07/35/76/183073576.db2.gz DIXAVWUUQZJNDI-VXLYETTFSA-N 1 0 323.380 1.576 1 30 DDEFRO N#C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCC(=O)Nc1ccccc1 ZINC000040914893 183147894 /nfs/dbraw/zinc/14/78/94/183147894.db2.gz RSILYALYHKAMQU-KBPBESRZSA-N 1 0 300.362 1.247 1 30 DDEFRO C[C@@H]1CCCN1C(=O)CC(C)(C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N ZINC000096301008 193611905 /nfs/dbraw/zinc/61/19/05/193611905.db2.gz LUNHZFMFAZOFMQ-VNHYZAJKSA-N 1 0 320.437 1.255 1 30 DDEFRO CNC(NCc1ccc(I)cc1)=[NH+]C ZINC000029333368 182561576 /nfs/dbraw/zinc/56/15/76/182561576.db2.gz MSVYFLFNJGHNHA-UHFFFAOYSA-N 1 0 303.147 1.586 1 30 DDEFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@]2(O)CC/C(=N\O)[C@@H]3O5 ZINC000143909967 186034058 /nfs/dbraw/zinc/03/40/58/186034058.db2.gz CLPBJGCCZGTRGI-PPCLZYRDSA-N 1 0 316.357 1.006 1 30 DDEFRO C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C[NH2+]CCN)[C@@H]2CC1 ZINC000043065605 183333860 /nfs/dbraw/zinc/33/38/60/183333860.db2.gz FWQMQCOMGFLVFK-AOUFYYTBSA-N 1 0 308.422 1.370 1 30 DDEFRO OCC[NH+]1CCN(CC#CCCC2SCCCS2)CC1 ZINC000022940116 182343085 /nfs/dbraw/zinc/34/30/85/182343085.db2.gz FTZKEXHTGPVIOB-UHFFFAOYSA-N 1 0 314.520 1.576 1 30 DDEFRO CCOC(=O)c1ccc(C#C[C@H]2C[N@@H+]3CC[C@@H]2C[C@H]3CO)cc1 ZINC000062133715 184208438 /nfs/dbraw/zinc/20/84/38/184208438.db2.gz GEZQBWZWZWILMT-SQNIBIBYSA-N 1 0 313.397 1.918 1 30 DDEFRO N#Cc1cnc(Nc2cc(N3CCC[NH2+]CC3)ncn2)s1 ZINC000028570139 581096605 /nfs/dbraw/zinc/09/66/05/581096605.db2.gz BELRYHSQDZCWBA-UHFFFAOYSA-N 1 0 301.379 1.348 1 30 DDEFRO N#Cc1cnc(Nc2cc(N3CCC[C@@H]([NH3+])CC3)ncn2)s1 ZINC000028570855 581096656 /nfs/dbraw/zinc/09/66/56/581096656.db2.gz BYTKHJNOVNKMAZ-SNVBAGLBSA-N 1 0 315.406 1.866 1 30 DDEFRO C=CCN1C[C@H]2[C@@H](O)CC[C@@H]1C[N@H+]2Cc1ccc(OC)cc1 ZINC000040953799 183150986 /nfs/dbraw/zinc/15/09/86/183150986.db2.gz YASTXGPLRSAXQH-NJAFHUGGSA-N 1 0 302.418 1.891 1 30 DDEFRO Cn1c(-c2ccc(CN=Nc3nc[nH]n3)cc2)c[n+]2ccccc12 ZINC000026833803 182455146 /nfs/dbraw/zinc/45/51/46/182455146.db2.gz KUYWHEKEZRIPEC-VXLYETTFSA-N 1 0 318.364 1.995 1 30 DDEFRO C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C[NH2+]CCO)[C@@H]2CC1 ZINC000043059607 183332540 /nfs/dbraw/zinc/33/25/40/183332540.db2.gz OTIZXJLHGRXWPN-AOUFYYTBSA-N 1 0 309.406 1.404 1 30 DDEFRO CCCCCCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000036159339 581094508 /nfs/dbraw/zinc/09/45/08/581094508.db2.gz UFJZWRZEDMODHM-VQHPVUNQSA-N 1 0 315.454 1.100 1 30 DDEFRO C#CC[N@@H+](C)C[C@@H](O)COc1ccc(CCC(=O)OC)cc1 ZINC000096934655 185392732 /nfs/dbraw/zinc/39/27/32/185392732.db2.gz KGXFKEJJGJLPDA-OAHLLOKOSA-N 1 0 305.374 1.097 1 30 DDEFRO CC(C)NC(=[NH2+])NC(N)=NOCc1cccc(C(F)(F)F)c1 ZINC000027306850 182468031 /nfs/dbraw/zinc/46/80/31/182468031.db2.gz LEIXTPLTDBJROG-UHFFFAOYSA-N 1 0 317.315 1.764 1 30 DDEFRO C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2C=C[C@H](O)[C@H]3O5 ZINC000026294556 182436644 /nfs/dbraw/zinc/43/66/44/182436644.db2.gz UIQMVEYFGZJHCZ-ZGPDXJMCSA-N 1 0 311.381 1.754 3 30 DDEFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(S)C=C[C@H](O)[C@@H]3O5 ZINC000029399649 182564632 /nfs/dbraw/zinc/56/46/32/182564632.db2.gz RRTNNKAMIQBWLV-BRJGLHKUSA-N 1 0 317.410 1.251 1 30 DDEFRO C[n+]1c(-c2ccc(/C=N/NC(=N)NO)cc2)cn2ccsc21 ZINC000040791311 183133655 /nfs/dbraw/zinc/13/36/55/183133655.db2.gz QAGDYVLDUGKGFO-LZYBPNLTSA-N 1 0 315.382 1.329 1 30 DDEFRO CCCCCCCCCC[NH2+][C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O ZINC000137715540 581094691 /nfs/dbraw/zinc/09/46/91/581094691.db2.gz UFJZWRZEDMODHM-QZWWFDLISA-N 1 0 315.454 1.100 1 30 DDEFRO N#Cc1cnc(Nc2cc(N3CCC([NH3+])CC3)ncn2)s1 ZINC000028570315 581096735 /nfs/dbraw/zinc/09/67/35/581096735.db2.gz SRVPEOQKKLYQNV-UHFFFAOYSA-N 1 0 301.379 1.476 1 30 DDEFRO [NH3+][C@@H](CO)[C@H](O)c1cccc(C#CCCCc2ccccc2)n1 ZINC000026495852 182443491 /nfs/dbraw/zinc/44/34/91/182443491.db2.gz FIYVHGWKMYHRRE-HKUYNNGSSA-N 1 0 310.397 1.809 1 30 DDEFRO C=CCN1C[C@@H]2[C@@H](O)CC[C@H]1C[N@H+]2Cc1ccc(OC)cc1 ZINC000040862332 183143878 /nfs/dbraw/zinc/14/38/78/183143878.db2.gz YASTXGPLRSAXQH-JQHSSLGASA-N 1 0 302.418 1.891 1 30 DDEFRO CCCCCCCCCCSC[C@@H]1[NH2+][C@@H](CO)[C@@H](O)[C@@H]1O ZINC000043815263 183386471 /nfs/dbraw/zinc/38/64/71/183386471.db2.gz RRWGIAYCKILOFK-CAOSSQGBSA-N 1 0 319.511 1.915 1 30 DDEFRO N#C[C@@H]1C[C@H](F)CN1C(=O)C[NH2+]C12C[C@H]3C[C@H](CC(O)(C3)C1)C2 ZINC000040891998 183146106 /nfs/dbraw/zinc/14/61/06/183146106.db2.gz MRNGJTLGEFUMHF-CJTLSQLKSA-N 1 0 321.396 1.122 1 30 DDEFRO C#CC[NH2+]C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(C)=C1C[C@H]3O[C@@]3(C)[C@@H]12 ZINC000096910778 185391001 /nfs/dbraw/zinc/39/10/01/185391001.db2.gz VOHYXHGFAPKEBP-LQEUCBJPSA-N 1 0 301.386 1.655 1 30 DDEFRO Cn1cc(-c2cnn3c2nc([C@@H]2CCC[NH2+]C2)c(C#N)c3N)cn1 ZINC000060327808 184145980 /nfs/dbraw/zinc/14/59/80/184145980.db2.gz UROMDDLMUKVOTA-SNVBAGLBSA-N 1 0 322.376 1.051 1 30 DDEFRO Cn1cc(-c2cnn3c2nc([C@H]2CCC[NH2+]C2)c(C#N)c3N)cn1 ZINC000060327809 184146003 /nfs/dbraw/zinc/14/60/03/184146003.db2.gz UROMDDLMUKVOTA-JTQLQIEISA-N 1 0 322.376 1.051 1 30 DDEFRO CC(C)(C)[NH2+]C[C@@H](O)COc1nc2ccncc2cc1C#N ZINC000027759776 182491150 /nfs/dbraw/zinc/49/11/50/182491150.db2.gz TVQXOIIFUHIUDN-CYBMUJFWSA-N 1 0 300.362 1.629 1 30 DDEFRO CCc1nc(N)nc(N)c1C#CCc1cccc(OC)c1OC ZINC000040421806 183064354 /nfs/dbraw/zinc/06/43/54/183064354.db2.gz BEYOXOOPPQSKDD-UHFFFAOYSA-N 1 0 312.373 1.815 1 30 DDEFRO CCCCCCCCC[N@@H+]1[C@@H]2CC[C@@]1(O)[C@@H](O)[C@H](O)[C@H]2CO ZINC000066078641 184387613 /nfs/dbraw/zinc/38/76/13/184387613.db2.gz JKMIBPLGAZFHHV-JZAWBGDQSA-N 1 0 315.454 1.234 1 30 DDEFRO C[N@@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2(S)C=C[C@H](O)[C@@H]3O5 ZINC000040786735 183133639 /nfs/dbraw/zinc/13/36/39/183133639.db2.gz RRTNNKAMIQBWLV-PASATYPHSA-N 1 0 317.410 1.251 1 30 DDEFRO O=C(C=Cc1ccc2c(c1)OC1(CC[NH2+]CC1)CC2=O)NO ZINC000082157917 185174179 /nfs/dbraw/zinc/17/41/79/185174179.db2.gz KYINEEPVJZQEQT-DUXPYHPUSA-N 1 0 302.330 1.293 1 30 DDEFRO COCCNC(=O)[C@@H]1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000061908310 184194871 /nfs/dbraw/zinc/19/48/71/184194871.db2.gz LVZYEKVZTUWBAT-QGZVFWFLSA-N 1 0 315.417 1.923 3 30 DDEFRO O=S(=O)(OC(F)(F)F)c1ccc([C@@H]2C[C@H]3CC[C@@H]2[NH2+]3)cn1 ZINC000029554062 182569624 /nfs/dbraw/zinc/56/96/24/182569624.db2.gz GBKRMFYJUBHTAK-UTLUCORTSA-N 1 0 322.308 1.915 1 30 DDEFRO O=C(C=Cc1ccc2c(c1)C(=O)CC1(CC[NH2+]CC1)O2)NO ZINC000043208344 183344196 /nfs/dbraw/zinc/34/41/96/183344196.db2.gz OKAGVOCTYYDBIQ-DUXPYHPUSA-N 1 0 302.330 1.293 1 30 DDEFRO CC[C@H](C)[C@H]([NH2+]C[C@@H](N)CS)C(=O)N(C)Cc1ccccc1 ZINC000022937673 182342571 /nfs/dbraw/zinc/34/25/71/182342571.db2.gz YHESQRAENCZKGC-IMJJTQAJSA-N 1 0 323.506 1.906 1 30 DDEFRO O=C1c2ncn3c2C(=[NH+]CC3)C=C1NCCc1ccc(O)cc1 ZINC000028710320 182535904 /nfs/dbraw/zinc/53/59/04/182535904.db2.gz YAJMLYGWJVNKCU-UHFFFAOYSA-N 1 0 308.341 1.304 1 30 DDEFRO C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2C=C[C@@H](O)[C@@H]3O5 ZINC000061947270 184197887 /nfs/dbraw/zinc/19/78/87/184197887.db2.gz UIQMVEYFGZJHCZ-VLRIOREASA-N 1 0 311.381 1.754 1 30 DDEFRO COCCNC(=O)[C@]1(C)CC[N@H+](Cc2ccccc2C#N)C1 ZINC000061904992 184194216 /nfs/dbraw/zinc/19/42/16/184194216.db2.gz OFABCBJMLGDIDA-QGZVFWFLSA-N 1 0 301.390 1.533 3 30 DDEFRO CCCN(/C=[NH+]\c1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1)CCC ZINC000102167921 193865855 /nfs/dbraw/zinc/86/58/55/193865855.db2.gz IPVPXLSBZNYHEM-DJQDXHMRSA-N 1 0 322.409 1.695 1 30 DDEFRO [O-][n+]1cccc(/C(Cl)=N\OC[C@H](O)C[NH+]2CCCCC2)c1 ZINC000031561767 526391656 /nfs/dbraw/zinc/39/16/56/526391656.db2.gz SGEIEGAXKLMUIZ-ZPTIMJQQSA-N 1 0 313.785 1.084 1 30 investigational DDEFRO N#Cc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](C[NH3+])OC(=O)N32)cn1 ZINC000095585852 185381805 /nfs/dbraw/zinc/38/18/05/185381805.db2.gz KLTZADUSRMUFIO-HOCLYGCPSA-N 1 0 322.324 1.665 1 30 DDEFRO CCN(CC)C(=O)[C@@]1(C#N)SC[C@@H](C[NH+](C)C)CS1 ZINC000103272661 193926662 /nfs/dbraw/zinc/92/66/62/193926662.db2.gz AGKPTFFYTDRXCH-AULYBMBSSA-N 1 0 301.481 1.732 1 30 DDEFRO CCCCCCCCCC[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000036159345 581094523 /nfs/dbraw/zinc/09/45/23/581094523.db2.gz UFJZWRZEDMODHM-HZMVEIRTSA-N 1 0 315.454 1.100 1 30 DDEFRO CC(C)(C)[NH2+]C[C@@H](O)COc1nc2ncccc2cc1C#N ZINC000027754101 182490369 /nfs/dbraw/zinc/49/03/69/182490369.db2.gz JHHIUJRASOGQNH-CYBMUJFWSA-N 1 0 300.362 1.629 1 30 DDEFRO C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C[NH2+]CCCO)[C@@H]2CC1 ZINC000043024105 183331585 /nfs/dbraw/zinc/33/15/85/183331585.db2.gz CCYCFBCXVPQPKE-LMGNHXBGSA-N 1 0 323.433 1.794 1 30 DDEFRO C=CCN1C[C@H]2[C@H](O)CC[C@@H]1C[N@H+]2Cc1ccc(OC)cc1 ZINC000040862067 183144240 /nfs/dbraw/zinc/14/42/40/183144240.db2.gz YASTXGPLRSAXQH-BPQIPLTHSA-N 1 0 302.418 1.891 1 30 DDEFRO N#C[C@@H]1CCCN1C(=O)C[NH2+]C12C[C@H]3C[C@@H](C1)C[C@](O)(C3)C2 ZINC000100492199 407307776 /nfs/dbraw/zinc/30/77/76/407307776.db2.gz SYOKIDBDQMKNDQ-IGEWIKJLSA-N 1 0 303.406 1.174 2 30 DDEFRO Cc1n(N)c2ccccc2[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004866018 181165122 /nfs/dbraw/zinc/16/51/22/181165122.db2.gz BNSUUQNAJHBTKZ-UHFFFAOYSA-N 1 0 311.321 1.742 1 30 DDEFRO