smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC[N@H+](CCO)C[C@@H](O)CN1CCOCC1 ZINC000104957752 230169665 /nfs/dbraw/zinc/16/96/65/230169665.db2.gz QOXWOVMFPDKHJT-GFCCVEGCSA-N 1 0 262.350 -1.380 10 0 CAAERO CCS(=O)(=O)NCCN1C[C@H]2OCCN(C)[C@@H]2C1 ZINC000130840894 230174907 /nfs/dbraw/zinc/17/49/07/230174907.db2.gz IJCAQAUAUXLJRS-GHMZBOCLSA-N 1 0 277.390 -1.060 10 0 CAAERO Cn1c(=O)ccn(CC(=O)N2CC[C@@H]([NH+](C)C)C2)c1=O ZINC000170866528 230186187 /nfs/dbraw/zinc/18/61/87/230186187.db2.gz RTMNBVBEFDYKJV-SNVBAGLBSA-N 1 0 280.328 -1.291 10 0 CAAERO Cn1cnn(CC(=O)N2CCO[C@H](C[NH+](C)C)C2)c1=O ZINC000181977132 230198098 /nfs/dbraw/zinc/19/80/98/230198098.db2.gz DJAJEBYGVGMUQX-SNVBAGLBSA-N 1 0 283.332 -1.629 10 0 CAAERO NS(=O)(=O)N1CCN(C(=O)CC[C@H]2CCC[NH2+]2)CC1 ZINC000261573525 230218491 /nfs/dbraw/zinc/21/84/91/230218491.db2.gz ASRQMZAFGDAYJM-SNVBAGLBSA-N 1 0 290.389 -1.134 10 0 CAAERO COC[C@]1(C(=O)N2CCN(CC(=O)OC)CC2)CC[NH2+]C1 ZINC000261634666 230218647 /nfs/dbraw/zinc/21/86/47/230218647.db2.gz IDGDYYBLUIPSFF-AWEZNQCLSA-N 1 0 299.371 -1.070 10 0 CAAERO O=C(CNC(=O)c1ccccn1)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262086122 230222933 /nfs/dbraw/zinc/22/29/33/230222933.db2.gz CSLVVZXGJOKKMK-MWLCHTKSSA-N 1 0 278.312 -1.492 10 0 CAAERO COCC(=O)N[C@H](C(=O)NC[C@H]1C[NH2+]C[C@H]1O)C(C)C ZINC000262298170 230227294 /nfs/dbraw/zinc/22/72/94/230227294.db2.gz PIHHVNRHZVIEIO-FOGDFJRCSA-N 1 0 287.360 -1.530 10 0 CAAERO COC[C@H]([NH3+])C(=O)NC[C@@H]1CN(C2CC2)CCO1 ZINC000262176987 230224349 /nfs/dbraw/zinc/22/43/49/230224349.db2.gz BEBONTGZDIQUJR-MNOVXSKESA-N 1 0 257.334 -1.061 10 0 CAAERO O=C(CNC(=O)c1ccccn1)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262086121 230224657 /nfs/dbraw/zinc/22/46/57/230224657.db2.gz CSLVVZXGJOKKMK-KOLCDFICSA-N 1 0 278.312 -1.492 10 0 CAAERO O=C(CN1CCSC1=O)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262246738 230225540 /nfs/dbraw/zinc/22/55/40/230225540.db2.gz LHMNCYPZRCMLBL-JGVFFNPUSA-N 1 0 259.331 -1.148 10 0 CAAERO COCC(=O)N[C@H](C(=O)NC[C@H]1C[NH2+]C[C@@H]1O)C(C)C ZINC000262298178 230225709 /nfs/dbraw/zinc/22/57/09/230225709.db2.gz PIHHVNRHZVIEIO-SCVCMEIPSA-N 1 0 287.360 -1.530 10 0 CAAERO O=C(NC[C@H]1C[NH2+]C[C@@H]1O)c1cccc(-n2cnnn2)c1 ZINC000262272077 230225979 /nfs/dbraw/zinc/22/59/79/230225979.db2.gz NCFABXUTXDKIKI-PWSUYJOCSA-N 1 0 288.311 -1.028 10 0 CAAERO C[NH+](C)C[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCO1 ZINC000116791217 282125616 /nfs/dbraw/zinc/12/56/16/282125616.db2.gz ROEJHYPNIQSIRV-VHSXEESVSA-N 1 0 255.318 -1.089 10 0 CAAERO C[NH+](C)C[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCO1 ZINC000116791211 282125793 /nfs/dbraw/zinc/12/57/93/282125793.db2.gz ROEJHYPNIQSIRV-NXEZZACHSA-N 1 0 255.318 -1.089 10 0 CAAERO CC[C@]1(C(=O)N2CCN(S(N)(=O)=O)CC2)CC[NH2+]C1 ZINC000062897226 529386844 /nfs/dbraw/zinc/38/68/44/529386844.db2.gz IZEPOUOLQWGTGU-NSHDSACASA-N 1 0 290.389 -1.276 10 0 CAAERO CN1C[C@H](C(=O)N2CCO[C@H]3C[NH2+]C[C@H]32)CC1=O ZINC000366974257 529824688 /nfs/dbraw/zinc/82/46/88/529824688.db2.gz FFIBRRWWKIQTBM-BBBLOLIVSA-N 1 0 253.302 -1.336 10 0 CAAERO CNC(=O)CN1CCN(C(=O)[C@H]2C[C@H](F)C[NH2+]2)CC1 ZINC000188855109 529863047 /nfs/dbraw/zinc/86/30/47/529863047.db2.gz JOHWNOFBSSKKNI-VHSXEESVSA-N 1 0 272.324 -1.423 10 0 CAAERO CNC(=O)NC(=O)CC[N@@H+]1CCCN(C)C(=O)C1 ZINC000191103850 529879007 /nfs/dbraw/zinc/87/90/07/529879007.db2.gz ISIGPIMCRQQAFU-UHFFFAOYSA-N 1 0 256.306 -1.004 10 0 CAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+]C[C@@H]1CN(C)CCO1 ZINC000105933161 529880631 /nfs/dbraw/zinc/88/06/31/529880631.db2.gz JAHWHIKBGBTLGF-RKDXNWHRSA-N 1 0 258.322 -1.249 10 0 CAAERO CNC(=O)NC(=O)[C@H](C)[N@@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000336807740 529880756 /nfs/dbraw/zinc/88/07/56/529880756.db2.gz AAJXPFRNCWSXMN-CPCISQLKSA-N 1 0 272.305 -1.857 10 0 CAAERO CNC(=O)NC(=O)[C@H](C)[NH2+]C[C@H]1CN(C)CCO1 ZINC000105933164 529880911 /nfs/dbraw/zinc/88/09/11/529880911.db2.gz JAHWHIKBGBTLGF-IUCAKERBSA-N 1 0 258.322 -1.249 10 0 CAAERO C[NH2+]CC(=O)NCCNS(=O)(=O)c1cccnc1 ZINC000193135660 529956336 /nfs/dbraw/zinc/95/63/36/529956336.db2.gz IBBMJBOOEMODLF-UHFFFAOYSA-N 1 0 272.330 -1.305 10 0 CAAERO CNS(=O)(=O)CCC[N@@H+]1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000352067432 530014808 /nfs/dbraw/zinc/01/48/08/530014808.db2.gz JCQVTLUUGUPPMB-QWRGUYRKSA-N 1 0 277.390 -1.060 10 0 CAAERO CNS(=O)(=O)CCC[N@@H+]1C[C@H]2OCCN(C)[C@H]2C1 ZINC000131054137 530014920 /nfs/dbraw/zinc/01/49/20/530014920.db2.gz JCQVTLUUGUPPMB-WDEREUQCSA-N 1 0 277.390 -1.060 10 0 CAAERO CN1C(=O)C[C@@H]([NH2+]C[C@H]2CCS(=O)(=O)C2)C1=O ZINC000103122538 185808399 /nfs/dbraw/zinc/80/83/99/185808399.db2.gz QSBOJQDTUURMNJ-HTQZYQBOSA-N 1 0 260.315 -1.232 10 0 CAAERO CN1C(=O)C[C@@H]([NH2+]C[C@@H]2CCS(=O)(=O)C2)C1=O ZINC000103122532 185808559 /nfs/dbraw/zinc/80/85/59/185808559.db2.gz QSBOJQDTUURMNJ-JGVFFNPUSA-N 1 0 260.315 -1.232 10 0 CAAERO CCC[C@H](C[NH3+])N1CCN(CC(=O)NC(N)=O)CC1 ZINC000104055438 185886918 /nfs/dbraw/zinc/88/69/18/185886918.db2.gz VNWAVYDMPLOSSF-SNVBAGLBSA-N 1 0 271.365 -1.074 10 0 CAAERO C[C@@H]1C[NH2+]C[C@H]1C(=O)N(CCO)[C@@H]1CCS(=O)(=O)C1 ZINC000104223989 185935664 /nfs/dbraw/zinc/93/56/64/185935664.db2.gz UMMUQAIPKDRWDQ-GMTAPVOTSA-N 1 0 290.385 -1.150 10 0 CAAERO CCN(CC[NH3+])c1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000104305276 185960620 /nfs/dbraw/zinc/96/06/20/185960620.db2.gz IGACKTJGMNWNEL-UHFFFAOYSA-N 1 0 266.305 -1.255 10 0 CAAERO Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1[NH3+] ZINC000001868288 283701456 /nfs/dbraw/zinc/70/14/56/283701456.db2.gz CQKMBZHLOYVGHW-GQTRHBFLSA-N 1 0 266.261 -2.014 10 0 CAAERO COC(=O)[C@@H]1CNC(=O)CN1C[C@@]1(C)CC[NH2+]C1 ZINC000262075309 284129899 /nfs/dbraw/zinc/12/98/99/284129899.db2.gz SNCILVZATKOIFR-CABZTGNLSA-N 1 0 255.318 -1.041 10 0 CAAERO [NH3+]CCCC[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)[O-] ZINC000002561038 372761952 /nfs/dbraw/zinc/76/19/52/372761952.db2.gz PDUHNKAFQXQNLH-ZETCQYMHSA-N 1 0 260.294 -2.240 10 0 CAAERO NC(=O)CN1CC[C@@H](NC(=O)[C@@H]2CCC[NH2+]2)C1=O ZINC000013558821 372789778 /nfs/dbraw/zinc/78/97/78/372789778.db2.gz QXHVGEXNEZRSGG-JGVFFNPUSA-N 1 0 254.290 -2.059 10 0 in-vitro CAAERO Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]([NH3+])[C@H]1O ZINC000014418140 372793301 /nfs/dbraw/zinc/79/33/01/372793301.db2.gz ILDPUOKUEKVHIL-GQTRHBFLSA-N 1 0 266.261 -2.014 10 0 in-vitro CAAERO [NH3+]C[C@@H](O)[C@H](O)[C@H](O)c1cnn(-c2ccccc2)n1 ZINC000004207052 372769817 /nfs/dbraw/zinc/76/98/17/372769817.db2.gz RFLWNLAGEPXFTL-UTUOFQBUSA-N 1 0 264.285 -1.019 10 0 CAAERO [NH3+]C[C@@H](O)[C@@H](O)[C@H](O)c1cnn(-c2ccccc2)n1 ZINC000004207049 372770011 /nfs/dbraw/zinc/77/00/11/372770011.db2.gz RFLWNLAGEPXFTL-IJLUTSLNSA-N 1 0 264.285 -1.019 10 0 CAAERO O=C(NC[C@@H]1C[N@@H+]2CCN1CCC2)[C@@H]1CNC(=O)C1 ZINC000394729822 372782091 /nfs/dbraw/zinc/78/20/91/372782091.db2.gz AUDPJQYRDRJXIQ-WDEREUQCSA-N 1 0 266.345 -1.371 10 0 CAAERO O=C(NC[C@H]1C[N@@H+]2CCN1CCC2)[C@@H]1CNC(=O)C1 ZINC000394729819 372783189 /nfs/dbraw/zinc/78/31/89/372783189.db2.gz AUDPJQYRDRJXIQ-QWRGUYRKSA-N 1 0 266.345 -1.371 10 0 CAAERO COCCNC(=O)CNC(=O)[C@]1(COC)CCC[NH2+]1 ZINC000643623440 372821169 /nfs/dbraw/zinc/82/11/69/372821169.db2.gz AHBANHPGPVSGIT-GFCCVEGCSA-N 1 0 273.333 -1.366 10 0 CAAERO COCCNC(=O)CNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000643623651 372821500 /nfs/dbraw/zinc/82/15/00/372821500.db2.gz OIOYXKYLEKSXHM-VIFPVBQESA-N 1 0 259.306 -1.899 10 0 CAAERO O=C(NCCNC(=O)[C@@H]1C[NH2+]CCOC1)C1CC1 ZINC000643620805 372821655 /nfs/dbraw/zinc/82/16/55/372821655.db2.gz NYXZRJSWMWSNMI-SNVBAGLBSA-N 1 0 255.318 -1.135 10 0 CAAERO CS(=O)(=O)NCCNC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643627476 372823580 /nfs/dbraw/zinc/82/35/80/372823580.db2.gz DZEADLXRHSHNDZ-MRVPVSSYSA-N 1 0 265.335 -2.112 10 0 CAAERO COCC(=O)N1CCN(C(=O)[C@H]2C[NH2+]CCOC2)CC1 ZINC000643630837 372823601 /nfs/dbraw/zinc/82/36/01/372823601.db2.gz IPDJHCSNDYPTML-NSHDSACASA-N 1 0 285.344 -1.460 10 0 CAAERO CS(=O)(=O)NCCNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000643627477 372823726 /nfs/dbraw/zinc/82/37/26/372823726.db2.gz DZEADLXRHSHNDZ-QMMMGPOBSA-N 1 0 265.335 -2.112 10 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286.336 -2.256 10 0 CAAERO CS[C@H]1O[C@H]([C@H]([NH3+])[C@@H](C)O)[C@H](O)[C@H](O)[C@@H]1O ZINC000096029167 372803060 /nfs/dbraw/zinc/80/30/60/372803060.db2.gz AEEIMWYSDWZKAT-YWYRAHJKSA-N 1 0 253.320 -2.135 10 0 CAAERO CCS(=O)(=O)NCCNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000643638525 372825872 /nfs/dbraw/zinc/82/58/72/372825872.db2.gz CJIGNTICWUPWQA-VIFPVBQESA-N 1 0 279.362 -1.722 10 0 CAAERO CC(C)[C@H]([NH3+])C(=O)NCC(=O)NC[C@@H]1CN(C)CCO1 ZINC000126424545 372807778 /nfs/dbraw/zinc/80/77/78/372807778.db2.gz VDCXNASSVQFZKR-PWSUYJOCSA-N 1 0 286.376 -1.467 10 0 CAAERO O=C(CNC(=O)[C@H]1CNC(=O)C1)N1CC[NH2+]CC1 ZINC000123061614 372808930 /nfs/dbraw/zinc/80/89/30/372808930.db2.gz TVBKIMCRBSYTBI-MRVPVSSYSA-N 1 0 254.290 -2.330 10 0 CAAERO CC(C)[C@H]([NH3+])C(=O)NCC(=O)NC[C@H]1CN(C)CCO1 ZINC000126424800 372809116 /nfs/dbraw/zinc/80/91/16/372809116.db2.gz VDCXNASSVQFZKR-JQWIXIFHSA-N 1 0 286.376 -1.467 10 0 CAAERO CCS(=O)(=O)NCCNC(=O)[C@@]1(COC)CCC[NH2+]1 ZINC000643638952 372826369 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262.350 -1.381 10 0 CAAERO CS(=O)(=O)NC[C@]12C[NH2+]C[C@H]1S(=O)(=O)CCC2 ZINC000675072981 545557955 /nfs/dbraw/zinc/55/79/55/545557955.db2.gz IYEDIKTXDHWZJV-BDAKNGLRSA-N 1 0 282.387 -1.298 10 0 CAAERO CS(=O)(=O)N1C[C@H]2[C@](C[NH3+])(C1)CCCS2(=O)=O ZINC000675072311 545558009 /nfs/dbraw/zinc/55/80/09/545558009.db2.gz BHCMGSBOLLZNQF-DTWKUNHWSA-N 1 0 282.387 -1.216 10 0 CAAERO CS(=O)(=O)N1C[C@@H]2[C@](C[NH3+])(C1)CCCS2(=O)=O ZINC000675072314 545558029 /nfs/dbraw/zinc/55/80/29/545558029.db2.gz BHCMGSBOLLZNQF-RKDXNWHRSA-N 1 0 282.387 -1.216 10 0 CAAERO CN(C)CC(=O)NC[C@]12C[NH2+]C[C@@H]1S(=O)(=O)CCC2 ZINC000675073307 545558174 /nfs/dbraw/zinc/55/81/74/545558174.db2.gz MMCWPQRARLYYAY-JQWIXIFHSA-N 1 0 289.401 -1.169 10 0 CAAERO CN(C)CC(=O)N1C[C@H]2[C@@](C[NH3+])(C1)CCCS2(=O)=O ZINC000675072996 545558414 /nfs/dbraw/zinc/55/84/14/545558414.db2.gz JMKZBTBKYSIWEL-JQWIXIFHSA-N 1 0 289.401 -1.088 10 0 CAAERO [NH3+]C[C@@H]1CN(S(=O)(=O)C2CC2)CCS1(=O)=O ZINC000675075382 545558603 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