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)(C)OC(=O)[C@H]([NH3+])CNC(=O)CCC(=O)[O-] ZINC000096028504 185067640 /nfs/dbraw/zinc/06/76/40/185067640.db2.gz DATNIKPIXUSLCP-SSDOTTSWSA-N 0 2 260.290 -0.364 10 0 CBAELN COC(=O)c1c(C)nn2c1nnc1c2ccn(O)c1=O ZINC000072417005 351647329 /nfs/dbraw/zinc/64/73/29/351647329.db2.gz MIXLXSLDZWNHKC-UHFFFAOYSA-N 0 2 275.224 -0.228 10 0 CBAELN Cn1nnc(NS(=O)(=O)c2ccccc2NN)n1 ZINC000127394013 351862953 /nfs/dbraw/zinc/86/29/53/351862953.db2.gz UKEMCRWVVSOCBA-UHFFFAOYSA-N 0 2 269.290 -0.704 10 0 CBAELN CCCCOC[C@@H](O)C[N@@H+]1CCOC[C@H]1C(=O)[O-] ZINC000300296798 352733844 /nfs/dbraw/zinc/73/38/44/352733844.db2.gz FDIPSWBTGISGEF-QWRGUYRKSA-N 0 2 261.318 -0.051 10 0 CBAELN CCCCOC[C@@H](O)C[N@H+]1CCOC[C@H]1C(=O)[O-] ZINC000300296798 352733847 /nfs/dbraw/zinc/73/38/47/352733847.db2.gz FDIPSWBTGISGEF-QWRGUYRKSA-N 0 2 261.318 -0.051 10 0 CBAELN C[C@@H]1[C@@]2(CCS1(=O)=O)[NH2+][C@H](C(=O)[O-])CS2 ZINC000306539856 352753476 /nfs/dbraw/zinc/75/34/76/352753476.db2.gz OCECSZGFZHLZDM-CHKWXVPMSA-N 0 2 251.329 -0.321 10 0 CBAELN Cn1cc(C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cn1 ZINC000020215758 171077933 /nfs/dbraw/zinc/07/79/33/171077933.db2.gz KWUSMJUTBMEOFI-SECBINFHSA-N 0 2 263.257 -0.431 10 0 CBAELN Cn1cc(C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cn1 ZINC000020215758 171077936 /nfs/dbraw/zinc/07/79/36/171077936.db2.gz KWUSMJUTBMEOFI-SECBINFHSA-N 0 2 263.257 -0.431 10 0 CBAELN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)C1=COCCO1 ZINC000020258440 171114438 /nfs/dbraw/zinc/11/44/38/171114438.db2.gz NWXSFUNEICQGQD-MRVPVSSYSA-N 0 2 267.241 -0.590 10 0 CBAELN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)C1=COCCO1 ZINC000020258440 171114440 /nfs/dbraw/zinc/11/44/40/171114440.db2.gz NWXSFUNEICQGQD-MRVPVSSYSA-N 0 2 267.241 -0.590 10 0 CBAELN Cc1cnc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cn1 ZINC000022219908 171377411 /nfs/dbraw/zinc/37/74/11/171377411.db2.gz SWEZKOOFKZZYFX-VIFPVBQESA-N 0 2 275.268 -0.066 10 0 CBAELN Cc1cnc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cn1 ZINC000022219908 171377412 /nfs/dbraw/zinc/37/74/12/171377412.db2.gz SWEZKOOFKZZYFX-VIFPVBQESA-N 0 2 275.268 -0.066 10 0 CBAELN CC(=O)NCCNC(=O)C[N@@H+]1CCCC[C@H]1C(=O)[O-] ZINC000035298294 172111807 /nfs/dbraw/zinc/11/18/07/172111807.db2.gz PYMWDZFADLEOEO-JTQLQIEISA-N 0 2 271.317 -0.822 10 0 CBAELN CC(=O)NCCNC(=O)C[N@H+]1CCCC[C@H]1C(=O)[O-] ZINC000035298294 172111808 /nfs/dbraw/zinc/11/18/08/172111808.db2.gz PYMWDZFADLEOEO-JTQLQIEISA-N 0 2 271.317 -0.822 10 0 CBAELN C[N@H+](CC(=O)[O-])CC(=O)Nc1sccc1C(N)=O ZINC000035304644 172118898 /nfs/dbraw/zinc/11/88/98/172118898.db2.gz YGUZJARNVSGUFF-UHFFFAOYSA-N 0 2 271.298 -0.198 10 0 CBAELN C[N@@H+](CC(=O)[O-])CC(=O)Nc1sccc1C(N)=O ZINC000035304644 172118901 /nfs/dbraw/zinc/11/89/01/172118901.db2.gz YGUZJARNVSGUFF-UHFFFAOYSA-N 0 2 271.298 -0.198 10 0 CBAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1cnsn1 ZINC000035687369 172355005 /nfs/dbraw/zinc/35/50/05/172355005.db2.gz ORRAUDBPHOPYLE-LURJTMIESA-N 0 2 267.270 -0.313 10 0 CBAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1cnsn1 ZINC000035687369 172355007 /nfs/dbraw/zinc/35/50/07/172355007.db2.gz ORRAUDBPHOPYLE-LURJTMIESA-N 0 2 267.270 -0.313 10 0 CBAELN C[C@H](O)[C@H](NC(=O)NCc1[nH+]ccn1C)C(=O)[O-] ZINC000071276521 176107485 /nfs/dbraw/zinc/10/74/85/176107485.db2.gz GWQUWXWGBQMLJH-XPUUQOCRSA-N 0 2 256.262 -0.947 10 0 CBAELN C[C@@H](C(=O)[O-])[C@H](C)C(=O)N=S1(=O)CC[NH2+]CC1 ZINC000712207308 545083058 /nfs/dbraw/zinc/08/30/58/545083058.db2.gz LWNLTCAVGIYPRX-JGVFFNPUSA-N 0 2 262.331 -0.059 10 0 CBAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)N1CC[C@H](O)C1 ZINC000061712875 526307982 /nfs/dbraw/zinc/30/79/82/526307982.db2.gz MEJSKANMOOQJCU-IUCAKERBSA-N 0 2 268.273 -0.818 10 0 CBAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)N1CC[C@H](O)C1 ZINC000061712875 526307986 /nfs/dbraw/zinc/30/79/86/526307986.db2.gz MEJSKANMOOQJCU-IUCAKERBSA-N 0 2 268.273 -0.818 10 0 CBAELN O=C([O-])[C@@H](NC(=O)NCC[NH+]1CCOCC1)C1CC1 ZINC000054524466 527651491 /nfs/dbraw/zinc/65/14/91/527651491.db2.gz FCRPRASSEIITRO-JTQLQIEISA-N 0 2 271.317 -0.519 10 0 CBAELN C([C@H]1C[NH2+]CCO1)[N@H+]1CC[C@H](N2CCOCC2)C1 ZINC000216598971 582127873 /nfs/dbraw/zinc/12/78/73/582127873.db2.gz UKHSGAHMSXUQNL-QWHCGFSZSA-N 0 2 255.362 -0.619 10 0 CBAELN Cc1ccc(N)cc1S(=O)(=O)Nc1nnn(C)n1 ZINC000127031450 656068382 /nfs/dbraw/zinc/06/83/82/656068382.db2.gz DKGXEOQQAHQQAA-UHFFFAOYSA-N 0 2 268.302 -0.098 10 0 CBAELN C[N@@H+]1CCO[C@@H](CNC(=O)c2c[nH]c(=S)[nH]2)C1 ZINC000187046926 352134821 /nfs/dbraw/zinc/13/48/21/352134821.db2.gz QAGJGEGODKUOAT-ZETCQYMHSA-N 0 2 256.331 -0.241 10 0 CBAELN CCCCOC[C@H](O)C[N@@H+]1CCOC[C@H]1C(=O)[O-] ZINC000300296797 352733810 /nfs/dbraw/zinc/73/38/10/352733810.db2.gz FDIPSWBTGISGEF-MNOVXSKESA-N 0 2 261.318 -0.051 10 0 CBAELN CCCCOC[C@H](O)C[N@H+]1CCOC[C@H]1C(=O)[O-] ZINC000300296797 352733811 /nfs/dbraw/zinc/73/38/11/352733811.db2.gz FDIPSWBTGISGEF-MNOVXSKESA-N 0 2 261.318 -0.051 10 0 CBAELN CCCS(=O)(=O)N1CC[NH+](CCC(=O)[O-])CC1 ZINC000020183694 171046423 /nfs/dbraw/zinc/04/64/23/171046423.db2.gz NKDJDNGWHZXYGB-UHFFFAOYSA-N 0 2 264.347 -0.182 10 0 CBAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)C1=COCCO1 ZINC000020258441 171113919 /nfs/dbraw/zinc/11/39/19/171113919.db2.gz NWXSFUNEICQGQD-QMMMGPOBSA-N 0 2 267.241 -0.590 10 0 CBAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)C1=COCCO1 ZINC000020258441 171113922 /nfs/dbraw/zinc/11/39/22/171113922.db2.gz NWXSFUNEICQGQD-QMMMGPOBSA-N 0 2 267.241 -0.590 10 0 CBAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1CSC(=O)N1 ZINC000020258420 171113983 /nfs/dbraw/zinc/11/39/83/171113983.db2.gz FUUXLONKJYPOOC-NKWVEPMBSA-N 0 2 284.297 -0.653 10 0 CBAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1CSC(=O)N1 ZINC000020258420 171113986 /nfs/dbraw/zinc/11/39/86/171113986.db2.gz FUUXLONKJYPOOC-NKWVEPMBSA-N 0 2 284.297 -0.653 10 0 CBAELN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)N1C(=O)CCCC1=O ZINC000020423162 171189954 /nfs/dbraw/zinc/18/99/54/171189954.db2.gz HCVBSFBMXNQVLP-MRVPVSSYSA-N 0 2 251.242 -0.056 10 0 CBAELN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)N1C(=O)CCCC1=O ZINC000020423162 171189956 /nfs/dbraw/zinc/18/99/56/171189956.db2.gz HCVBSFBMXNQVLP-MRVPVSSYSA-N 0 2 251.242 -0.056 10 0 CBAELN Nc1cccc(NC(=O)Cn2[nH]c(=O)ccc2=O)c1 ZINC000022161768 171364366 /nfs/dbraw/zinc/36/43/66/171364366.db2.gz VFVLTDYPYFUDRO-UHFFFAOYSA-N 0 2 260.253 -0.243 10 0 CBAELN C[C@H](O)CNC(=O)Cc1csc(NS(C)(=O)=O)n1 ZINC000035203091 172046994 /nfs/dbraw/zinc/04/69/94/172046994.db2.gz XPBCBKKVORDYBI-LURJTMIESA-N 0 2 293.370 -0.446 10 0 CBAELN C[C@H](CO)NC(=O)Cc1csc(NS(C)(=O)=O)n1 ZINC000035204974 172048522 /nfs/dbraw/zinc/04/85/22/172048522.db2.gz QRBSHVBDSSNJIM-ZCFIWIBFSA-N 0 2 293.370 -0.446 10 0 CBAELN NC(=O)c1ccc(NS(=O)(=O)c2c[nH]nc2N)cc1 ZINC000037558282 173269999 /nfs/dbraw/zinc/26/99/99/173269999.db2.gz KGTGKLYHOVNCHD-UHFFFAOYSA-N 0 2 281.297 -0.108 10 0 CBAELN C[C@@H]1CC(=O)N([C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])C1=O ZINC000038051815 174063646 /nfs/dbraw/zinc/06/36/46/174063646.db2.gz RSVGNEBXNCOWPA-SVRRBLITSA-N 0 2 251.242 -0.200 10 0 CBAELN C[C@@H]1CC(=O)N([C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])C1=O ZINC000038051815 174063648 /nfs/dbraw/zinc/06/36/48/174063648.db2.gz RSVGNEBXNCOWPA-SVRRBLITSA-N 0 2 251.242 -0.200 10 0 CBAELN O=C([O-])CCC(=O)NC(=O)NCCn1cc[nH+]c1 ZINC000042542936 174785366 /nfs/dbraw/zinc/78/53/66/174785366.db2.gz WYROOLUXDRDCRJ-UHFFFAOYSA-N 0 2 254.246 -0.426 10 0 CBAELN NC(=O)[C@]1(O)CCCN(c2[nH+]cccc2C(=O)[O-])C1 ZINC000394104741 420209776 /nfs/dbraw/zinc/20/97/76/420209776.db2.gz GORCPJIMNQXMSQ-LBPRGKRZSA-N 0 2 265.269 -0.404 10 0 CBAELN CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)N=S1(=O)CC[NH2+]CC1 ZINC000712248310 545083036 /nfs/dbraw/zinc/08/30/36/545083036.db2.gz VAYODGPVAHMYPN-HTQZYQBOSA-N 0 2 274.342 -0.059 10 0 CBAELN CCN1C(=O)C[C@H]([N@H+](CCOC)CC(=O)[O-])C1=O ZINC000049607724 521524398 /nfs/dbraw/zinc/52/43/98/521524398.db2.gz HDLYMARLQJLJGD-QMMMGPOBSA-N 0 2 258.274 -0.833 10 0 CBAELN CCN1C(=O)C[C@H]([N@@H+](CCOC)CC(=O)[O-])C1=O ZINC000049607724 521524405 /nfs/dbraw/zinc/52/44/05/521524405.db2.gz HDLYMARLQJLJGD-QMMMGPOBSA-N 0 2 258.274 -0.833 10 0 CBAELN Cc1cc(NS(=O)(=O)c2cnc(N)nc2)n(C)n1 ZINC000050649571 525290572 /nfs/dbraw/zinc/29/05/72/525290572.db2.gz YLTLBRWPQUUVFP-UHFFFAOYSA-N 0 2 268.302 -0.098 10 0 CBAELN [NH3+][C@@]1(c2noc(CCC(=O)[O-])n2)CCS(=O)(=O)C1 ZINC000757184822 582305293 /nfs/dbraw/zinc/30/52/93/582305293.db2.gz ZUFLJOMNHKOAGS-VIFPVBQESA-N 0 2 275.286 -0.941 10 0 CBAELN O=C([O-])[C@@H]1CC[C@H](C(=O)NCCn2cc[nH+]c2)O1 ZINC000222618599 656105203 /nfs/dbraw/zinc/10/52/03/656105203.db2.gz CJBYQHUISYUXDX-BDAKNGLRSA-N 0 2 253.258 -0.369 10 0 CBAELN O=C([O-])c1cnccc1C(=O)N1CC[NH+](CCO)CC1 ZINC000083238416 178365293 /nfs/dbraw/zinc/36/52/93/178365293.db2.gz XTHIVTIFNYVMKT-UHFFFAOYSA-N 0 2 279.296 -0.470 10 0 CBAELN Cc1[nH]c(=O)[nH]c(=O)c1[C@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000011767066 351331185 /nfs/dbraw/zinc/33/11/85/351331185.db2.gz BHYACOMOMUGLGA-FFWSUHOLSA-N 0 2 257.271 -0.840 10 0 CBAELN CCn1c2nc(N)nc(C)c2cc(-c2nn[nH]n2)c1=O ZINC000035309503 351387671 /nfs/dbraw/zinc/38/76/71/351387671.db2.gz DMRXBVGEQSWGNY-UHFFFAOYSA-N 0 2 272.272 -0.118 10 0 CBAELN Cn1nnc(NS(=O)(=O)c2ccc(NN)cc2)n1 ZINC000127393290 351863217 /nfs/dbraw/zinc/86/32/17/351863217.db2.gz NOOVTUCVPPZYDY-UHFFFAOYSA-N 0 2 269.290 -0.704 10 0 CBAELN O=c1[nH]nc(CNC2=NS(=O)(=O)c3ccccc32)[nH]1 ZINC000301688345 352737725 /nfs/dbraw/zinc/73/77/25/352737725.db2.gz MMQAJIBFDQMPBH-UHFFFAOYSA-N 0 2 279.281 -0.663 10 0 CBAELN CCC[NH+]1CCN(S(=O)(=O)CCC(=O)[O-])CC1 ZINC000020244904 171097453 /nfs/dbraw/zinc/09/74/53/171097453.db2.gz QQYCGFRZCGINHM-UHFFFAOYSA-N 0 2 264.347 -0.182 10 0 CBAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1cnccn1 ZINC000021954626 171340848 /nfs/dbraw/zinc/34/08/48/171340848.db2.gz LEENITCMAOJYNC-QMMMGPOBSA-N 0 2 261.241 -0.375 10 0 CBAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1cnccn1 ZINC000021954626 171340850 /nfs/dbraw/zinc/34/08/50/171340850.db2.gz LEENITCMAOJYNC-QMMMGPOBSA-N 0 2 261.241 -0.375 10 0 CBAELN COC(=O)[C@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(C)C ZINC000035219330 172059660 /nfs/dbraw/zinc/05/96/60/172059660.db2.gz DNDQFGLZGNYPCP-LLVKDONJSA-N 0 2 283.284 -0.737 10 0 CBAELN CC(=O)NCCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000035259491 172092061 /nfs/dbraw/zinc/09/20/61/172092061.db2.gz BKAYIFDRRZZKNF-SECBINFHSA-N 0 2 268.273 -0.952 10 0 endogenous,in-man CBAELN CC(=O)NCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000035259491 172092062 /nfs/dbraw/zinc/09/20/62/172092062.db2.gz BKAYIFDRRZZKNF-SECBINFHSA-N 0 2 268.273 -0.952 10 0 endogenous,in-man CBAELN O=C([O-])[C@@H]1CCC[N@@H+]1CC(=O)Nc1ncccn1 ZINC000035303183 172117700 /nfs/dbraw/zinc/11/77/00/172117700.db2.gz GYXYNPNSHBBUMM-QMMMGPOBSA-N 0 2 250.258 -0.036 10 0 CBAELN O=C([O-])[C@@H]1CCC[N@H+]1CC(=O)Nc1ncccn1 ZINC000035303183 172117701 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