smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(NC(=O)C[C@H](C(=O)[O-])[NH+]2CCOCC2)cc1 ZINC000002698053 406696127 /nfs/dbraw/zinc/69/61/27/406696127.db2.gz SBHKFZQJWBSJJD-CQSZACIVSA-N 0 2 322.361 1.199 40 0 DDABLN Cc1cc2nc([C@H](C)NC(=O)C[C@@H]3CCCO3)cc(=O)n2[nH]1 ZINC000019129704 406884574 /nfs/dbraw/zinc/88/45/74/406884574.db2.gz XSTWQEVPYOQMCQ-QWRGUYRKSA-N 0 2 304.350 1.490 40 0 DDABLN Cc1cc(C[N@@H+]2C[C@@H](O)[C@H](Oc3cccc(C(=O)[O-])c3)C2)no1 ZINC000257221399 407502904 /nfs/dbraw/zinc/50/29/04/407502904.db2.gz DOXFMNJMKNGBAY-HUUCEWRRSA-N 0 2 318.329 1.305 40 0 DDABLN Cc1cc(C[N@H+]2C[C@@H](O)[C@H](Oc3cccc(C(=O)[O-])c3)C2)no1 ZINC000257221399 407502913 /nfs/dbraw/zinc/50/29/13/407502913.db2.gz DOXFMNJMKNGBAY-HUUCEWRRSA-N 0 2 318.329 1.305 40 0 DDABLN NC(=O)CN1CCC[C@@H]1c1csc(Nc2ncccn2)n1 ZINC000257284006 407530037 /nfs/dbraw/zinc/53/00/37/407530037.db2.gz PAWLAMDYHMPNHJ-SNVBAGLBSA-N 0 2 304.379 1.299 40 0 DDABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)N1CCCCCC1 ZINC000225878496 407609879 /nfs/dbraw/zinc/60/98/79/407609879.db2.gz GUQUTYGGKZYGFM-UHFFFAOYSA-N 0 2 317.436 1.839 40 0 DDABLN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cs2)cc1 ZINC000057710645 418482610 /nfs/dbraw/zinc/48/26/10/418482610.db2.gz UTTXCVWQZVYQRZ-UHFFFAOYSA-N 0 2 311.388 2.211 40 0 DDABLN COc1ccc2[nH]c(C)c(CN(C(C)=O)C(C)=O)c(=O)c2c1 ZINC000005479048 181248048 /nfs/dbraw/zinc/24/80/48/181248048.db2.gz CRZVNIBFABOYOY-UHFFFAOYSA-N 0 2 302.330 1.740 40 0 DDABLN O=C([O-])c1cc([NH2+]C[C@@H](O)COc2ccccc2)ccc1O ZINC000003194579 406713556 /nfs/dbraw/zinc/71/35/56/406713556.db2.gz DAKCOFMNVPCBIF-GFCCVEGCSA-N 0 2 303.314 1.942 40 0 DDABLN CS(=O)(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)c1cccnc1 ZINC000072388604 191146280 /nfs/dbraw/zinc/14/62/80/191146280.db2.gz FRBGHWIZIIMCNX-LLVKDONJSA-N 0 2 320.374 1.186 40 0 DDABLN CCOC(=O)c1c(C)c2c(n1C)CCC(C(=O)OCC)=C2O ZINC000002024264 406681174 /nfs/dbraw/zinc/68/11/74/406681174.db2.gz JJKMUUTZCNPDAE-JTQLQIEISA-N 0 2 307.346 1.818 40 0 DDABLN O=C([O-])c1c[nH+]c(CCc2ccccc2)nc1N1CCOCC1 ZINC000049469422 407121130 /nfs/dbraw/zinc/12/11/30/407121130.db2.gz XWBFLMFEWDDZFF-UHFFFAOYSA-N 0 2 313.357 1.797 40 0 DDABLN Cc1cn[nH]c1[C@H]1CCCCN1C(=O)c1cc(=O)[nH]c(=O)[nH]1 ZINC000257271799 407531259 /nfs/dbraw/zinc/53/12/59/407531259.db2.gz MZVPOBNZNYOGGM-SNVBAGLBSA-N 0 2 303.322 1.287 40 0 DDABLN CCCCCNC(=O)c1sc(NS(C)(=O)=O)nc1C ZINC000225878747 407610726 /nfs/dbraw/zinc/61/07/26/407610726.db2.gz LITFMOQSKSNUKP-UHFFFAOYSA-N 0 2 305.425 1.743 40 0 DDABLN Cn1c(=O)oc2cc(S(=O)(=O)Nc3nccs3)ccc21 ZINC000041091478 183164689 /nfs/dbraw/zinc/16/46/89/183164689.db2.gz LBWUPDJEEUMFGC-UHFFFAOYSA-N 0 2 311.344 1.389 40 0 DDABLN CCn1cnc2c1[C@@H](C(=O)[O-])C[N@H+](Cc1cccc(C)n1)C2 ZINC000096067838 407233844 /nfs/dbraw/zinc/23/38/44/407233844.db2.gz DQXQCSUQPWXHJX-ZDUSSCGKSA-N 0 2 300.362 1.790 40 0 DDABLN CCn1cnc2c1[C@@H](C(=O)[O-])C[N@@H+](Cc1cccc(C)n1)C2 ZINC000096067838 407233847 /nfs/dbraw/zinc/23/38/47/407233847.db2.gz DQXQCSUQPWXHJX-ZDUSSCGKSA-N 0 2 300.362 1.790 40 0 DDABLN Nc1ccc(S(=O)(=O)Nc2cnn(-c3ccccc3)n2)cc1 ZINC000016524015 182048119 /nfs/dbraw/zinc/04/81/19/182048119.db2.gz FMXXLFJDRUPSMP-UHFFFAOYSA-N 0 2 315.358 1.650 40 0 DDABLN CN(C)C(=O)c1nn(-c2ccc(Br)cc2)c(=O)[nH]1 ZINC000015444135 289034912 /nfs/dbraw/zinc/03/49/12/289034912.db2.gz FBZFVNDFWSPGFE-UHFFFAOYSA-N 0 2 311.139 1.025 40 0 DDABLN O=C([O-])[C@@H]1C[C@H](N2CCOCC2)CC[N@@H+]1Cc1ccsc1 ZINC000107214487 407371064 /nfs/dbraw/zinc/37/10/64/407371064.db2.gz ZJEDJCDKSTXDGA-KGLIPLIRSA-N 0 2 310.419 1.498 40 0 DDABLN O=C([O-])[C@@H]1C[C@H](N2CCOCC2)CC[N@H+]1Cc1ccsc1 ZINC000107214487 407371065 /nfs/dbraw/zinc/37/10/65/407371065.db2.gz ZJEDJCDKSTXDGA-KGLIPLIRSA-N 0 2 310.419 1.498 40 0 DDABLN Cc1cc(-c2ncccc2C[C@H]2CCN(S(C)(=O)=O)C2)n[nH]1 ZINC000257230458 202962856 /nfs/dbraw/zinc/96/28/56/202962856.db2.gz GCLWUAHTPHUVFI-GFCCVEGCSA-N 0 2 320.418 1.604 40 0 DDABLN COc1ccc([C@@H]2CN(C(=O)CCC(=O)[O-])CC[N@@H+]2C)cc1 ZINC000257301599 203024967 /nfs/dbraw/zinc/02/49/67/203024967.db2.gz RZBWFDWMYHRCDO-AWEZNQCLSA-N 0 2 306.362 1.375 40 0 DDABLN COc1ccc([C@@H]2CN(C(=O)CCC(=O)[O-])CC[N@H+]2C)cc1 ZINC000257301599 203024970 /nfs/dbraw/zinc/02/49/70/203024970.db2.gz RZBWFDWMYHRCDO-AWEZNQCLSA-N 0 2 306.362 1.375 40 0 DDABLN O=C([O-])c1ccc(O[C@@H]2C[N@@H+](Cc3cscn3)C[C@H]2O)cc1 ZINC000257215051 407497835 /nfs/dbraw/zinc/49/78/35/407497835.db2.gz COKURDOWTFWNGZ-ZIAGYGMSSA-N 0 2 320.370 1.465 40 0 DDABLN O=C([O-])c1ccc(O[C@@H]2C[N@H+](Cc3cscn3)C[C@H]2O)cc1 ZINC000257215051 407497839 /nfs/dbraw/zinc/49/78/39/407497839.db2.gz COKURDOWTFWNGZ-ZIAGYGMSSA-N 0 2 320.370 1.465 40 0 DDABLN COc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccnc2)C1=O ZINC000006954885 352119021 /nfs/dbraw/zinc/11/90/21/352119021.db2.gz BLFRHNYFXQIOOX-UKTHLTGXSA-N 0 2 323.308 1.757 40 0 DDABLN Cc1n[nH]c(C)c1CC(=O)N1CCO[C@H](c2ccncc2)C1 ZINC000257230488 202963616 /nfs/dbraw/zinc/96/36/16/202963616.db2.gz GCNUJMJBERGTNW-HNNXBMFYSA-N 0 2 300.362 1.564 40 0 DDABLN Cc1c[nH]c([C@H]2C[N@H+](Cc3cccc(C(=O)[O-])c3)CCO2)n1 ZINC000257248800 407518620 /nfs/dbraw/zinc/51/86/20/407518620.db2.gz JFFYZEWZIZHNFK-CQSZACIVSA-N 0 2 301.346 1.990 40 0 DDABLN Cc1c[nH]c([C@H]2C[N@@H+](Cc3cccc(C(=O)[O-])c3)CCO2)n1 ZINC000257248800 407518625 /nfs/dbraw/zinc/51/86/25/407518625.db2.gz JFFYZEWZIZHNFK-CQSZACIVSA-N 0 2 301.346 1.990 40 0 DDABLN CCS(=O)(=O)N1CCCC[C@H]1c1cc(=O)n2[nH]c(C)cc2n1 ZINC000257252436 407520331 /nfs/dbraw/zinc/52/03/31/407520331.db2.gz JUTSBQYUKAUKMR-LBPRGKRZSA-N 0 2 324.406 1.620 40 0 DDABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCCN1Cc1cnccn1 ZINC000257339082 407534027 /nfs/dbraw/zinc/53/40/27/407534027.db2.gz ZACZNAFTSKGQCZ-LBPRGKRZSA-N 0 2 321.406 1.330 40 0 DDABLN Cc1ccc(Nc2cc(C3CC3)[nH+]c(NCC(=O)[O-])n2)cc1F ZINC000329002153 257231173 /nfs/dbraw/zinc/23/11/73/257231173.db2.gz KGBGYOJXDXVEAB-UHFFFAOYSA-N 0 2 316.336 1.885 40 0 DDABLN CC(C)(C)OC(=O)N1CCN(c2[nH+]c(C(=O)[O-])ccc2N)CC1 ZINC000064864660 278400196 /nfs/dbraw/zinc/40/01/96/278400196.db2.gz XNQRAQSQERHCIS-UHFFFAOYSA-N 0 2 322.365 1.419 40 0 DDABLN CCOC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]1 ZINC000015444266 182002575 /nfs/dbraw/zinc/00/25/75/182002575.db2.gz AIGNIZQIXRQXBZ-UHFFFAOYSA-N 0 2 301.224 1.756 40 0 DDABLN O=C([O-])[C@H]1C[C@@H](N2CCOCC2)CC[N@@H+]1Cc1ccsc1 ZINC000096198725 407247904 /nfs/dbraw/zinc/24/79/04/407247904.db2.gz ZJEDJCDKSTXDGA-UONOGXRCSA-N 0 2 310.419 1.498 40 0 DDABLN O=C([O-])[C@H]1C[C@@H](N2CCOCC2)CC[N@H+]1Cc1ccsc1 ZINC000096198725 407247906 /nfs/dbraw/zinc/24/79/06/407247906.db2.gz ZJEDJCDKSTXDGA-UONOGXRCSA-N 0 2 310.419 1.498 40 0 DDABLN O=C([O-])CNc1nc(Nc2c(F)cccc2F)cc(C2CC2)[nH+]1 ZINC000329023450 410057205 /nfs/dbraw/zinc/05/72/05/410057205.db2.gz OTSKMZSSCDWCMJ-UHFFFAOYSA-N 0 2 320.299 1.716 40 0 DDABLN O=C([O-])CNc1nc(Nc2cccc(F)c2F)cc(C2CC2)[nH+]1 ZINC000329022102 410057999 /nfs/dbraw/zinc/05/79/99/410057999.db2.gz OKEDFBATIRASET-UHFFFAOYSA-N 0 2 320.299 1.716 40 0 DDABLN Cc1cn(C)c([C@@H]2CN(C(=O)Cc3c(C)n[nH]c3C)CCO2)n1 ZINC000257230262 202963237 /nfs/dbraw/zinc/96/32/37/202963237.db2.gz GBMXHYBMGNGTNM-AWEZNQCLSA-N 0 2 317.393 1.211 40 0 DDABLN Cc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)nn1C ZINC000575410749 422296655 /nfs/dbraw/zinc/29/66/55/422296655.db2.gz FGLIPTRBAOITBQ-HOCLYGCPSA-N 0 2 310.357 1.898 40 0 DDABLN Cc1csc(NS(=O)(=O)c2ccc(C)c(C(N)=O)c2)n1 ZINC000223282030 407568007 /nfs/dbraw/zinc/56/80/07/407568007.db2.gz PTCDXKDHLRCTCO-UHFFFAOYSA-N 0 2 311.388 1.660 40 0 DDABLN Cc1ccc(N2Cc3[nH+]cn(CC(C)C)c3[C@H](C(=O)[O-])C2)nn1 ZINC000096067851 407234129 /nfs/dbraw/zinc/23/41/29/407234129.db2.gz HXIMMNSTNFPHJK-GFCCVEGCSA-N 0 2 315.377 1.826 40 0 DDABLN CCS(=O)(=O)[C@@H](CO)C(=O)c1ccc(Br)cc1 ZINC000096518790 407274433 /nfs/dbraw/zinc/27/44/33/407274433.db2.gz JAHCKSQLSQWTBQ-JTQLQIEISA-N 0 2 321.192 1.427 40 0 DDABLN O=S(=O)([O-])c1c[nH+]cc(Br)c1N1CCCC1 ZINC000072210941 257128211 /nfs/dbraw/zinc/12/82/11/257128211.db2.gz XUAPLIOGNXSVHL-UHFFFAOYSA-N 0 2 307.169 1.691 40 0 DDABLN CC(C)=C1[C@@H]2CC[C@H]1[C@@H]1C(=O)N(NC(=O)c3ccco3)C(=O)[C@@H]21 ZINC000169298434 408819982 /nfs/dbraw/zinc/81/99/82/408819982.db2.gz XMLLJWLJLCSFBK-DJBIQUGXSA-N 0 2 314.341 1.902 40 0 DDABLN c1cn(C[C@@H]2CC[C@@H]3[C@H]2OCC[N@H+]3CC2CCOCC2)c[nH+]1 ZINC000253476828 407452289 /nfs/dbraw/zinc/45/22/89/407452289.db2.gz BOPKJIKXOJLDEX-BBWFWOEESA-N 0 2 305.422 1.789 40 0 DDABLN O=C([O-])CNc1nc(Nc2ccccc2F)cc(C2CC2)[nH+]1 ZINC000328965558 410024789 /nfs/dbraw/zinc/02/47/89/410024789.db2.gz CEFJOARKVNWDKF-UHFFFAOYSA-N 0 2 302.309 1.577 40 0 DDABLN CCOC(=O)C[C@H]1C(=O)NC(=O)c2ccc(Br)n21 ZINC000575410728 422295271 /nfs/dbraw/zinc/29/52/71/422295271.db2.gz CNXYYPLEGVUEQV-ZETCQYMHSA-N 0 2 315.123 1.015 40 0 DDABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCCN1c1ncccn1 ZINC000585182044 354817743 /nfs/dbraw/zinc/81/77/43/354817743.db2.gz ZADSYWIHRSJXSJ-JTQLQIEISA-N 0 2 307.379 1.335 40 0 DDABLN Cc1cc(CCC(=O)[O-])nc([C@@H]2CCC[N@H+]2CC(=O)N(C)C)n1 ZINC000257317740 203042192 /nfs/dbraw/zinc/04/21/92/203042192.db2.gz VKXYBHFNOWBZLV-ZDUSSCGKSA-N 0 2 320.393 1.027 40 0 DDABLN Cc1cc(CCC(=O)[O-])nc([C@@H]2CCC[N@@H+]2CC(=O)N(C)C)n1 ZINC000257317740 203042196 /nfs/dbraw/zinc/04/21/96/203042196.db2.gz VKXYBHFNOWBZLV-ZDUSSCGKSA-N 0 2 320.393 1.027 40 0 DDABLN CS(=O)(=O)[C@@H](CO)C(=O)c1ccc(-c2ccccc2)cc1 ZINC000096518746 193675420 /nfs/dbraw/zinc/67/54/20/193675420.db2.gz LOAUFVAEOWIHAF-HNNXBMFYSA-N 0 2 304.367 1.942 40 0 DDABLN CCn1cccc1/C=C1\C(=O)NC(=O)N(c2cccnc2)C1=O ZINC000006948339 352119349 /nfs/dbraw/zinc/11/93/49/352119349.db2.gz YHVCCFOCCGXOIH-UKTHLTGXSA-N 0 2 310.313 1.569 40 0 DDABLN Cc1ccc(N2Cc3[nH+]cn(CC(C)C)c3[C@@H](C(=O)[O-])C2)nn1 ZINC000096067852 407233853 /nfs/dbraw/zinc/23/38/53/407233853.db2.gz HXIMMNSTNFPHJK-LBPRGKRZSA-N 0 2 315.377 1.826 40 0 DDABLN O=C(C=C(O)C(=O)Nc1cccc(Cl)c1)[C@@H]1CCOC1=O ZINC000102983262 407329555 /nfs/dbraw/zinc/32/95/55/407329555.db2.gz DZFDBCCPZLHMKU-JTQLQIEISA-N 0 2 309.705 1.370 40 0 DDABLN CS(=O)(=O)[C@H](CO)C(=O)c1ccc(Br)cc1 ZINC000096518743 407273823 /nfs/dbraw/zinc/27/38/23/407273823.db2.gz KHGFEPBIRRITMV-SECBINFHSA-N 0 2 307.165 1.037 40 0 DDABLN [NH3+]c1ccc(N2CCN(c3cccc(O)c3)CC2)c(C(=O)[O-])c1 ZINC000408712821 418810905 /nfs/dbraw/zinc/81/09/05/418810905.db2.gz UMIGYYZOXQHYTJ-UHFFFAOYSA-N 0 2 313.357 1.999 40 0 DDABLN CCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)[nH]1 ZINC000015444268 182002345 /nfs/dbraw/zinc/00/23/45/182002345.db2.gz UENMNKDFDAYMPL-UHFFFAOYSA-N 0 2 312.123 1.500 40 0 DDABLN CCCCC(c1c(O)nc(C)[nH]c1=O)c1c(O)nc(C)[nH]c1=O ZINC000016637713 182054989 /nfs/dbraw/zinc/05/49/89/182054989.db2.gz FXAXKORERFLUGX-UHFFFAOYSA-N 0 2 320.349 1.203 40 0 DDABLN CCOc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OCC#N ZINC000006656597 352117845 /nfs/dbraw/zinc/11/78/45/352117845.db2.gz WKZUUCHBUACVRK-ZWNOBZJWSA-N 0 2 308.359 1.776 40 0 DDABLN CCOC(=O)c1c(C)c2c(n1C)CCC(C(=O)OCC)=C2O ZINC000005835383 181287631 /nfs/dbraw/zinc/28/76/31/181287631.db2.gz JJKMUUTZCNPDAE-SNVBAGLBSA-N 0 2 307.346 1.818 40 0 DDABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2nccs2)c1 ZINC000063183785 184276739 /nfs/dbraw/zinc/27/67/39/184276739.db2.gz ACXIEGOSRUEDEL-UHFFFAOYSA-N 0 2 316.335 1.870 40 0 DDABLN CC(C)c1nnc(NC(=O)C[C@@H]2SC(=O)NC2=O)s1 ZINC000026770228 406905763 /nfs/dbraw/zinc/90/57/63/406905763.db2.gz BNWZGAAEKMVQPD-YFKPBYRVSA-N 0 2 300.365 1.342 40 0 DDABLN c1cc(C[N@@H+]2CCN3C[C@@H](Oc4cncnc4)C[C@H]3C2)ccn1 ZINC000108222891 407382909 /nfs/dbraw/zinc/38/29/09/407382909.db2.gz WJZCSFWLMAHCAB-HOTGVXAUSA-N 0 2 311.389 1.209 40 0 DDABLN Cc1nc(C[NH+]2CCN(c3ccccc3)CC2)ncc1C(=O)[O-] ZINC000217345561 407500393 /nfs/dbraw/zinc/50/03/93/407500393.db2.gz USIKCCROSCQQKE-UHFFFAOYSA-N 0 2 312.373 1.805 40 0 DDABLN CCC[C@@H](C)NC(=O)c1sc(NS(C)(=O)=O)nc1C ZINC000225878788 407608843 /nfs/dbraw/zinc/60/88/43/407608843.db2.gz SESLUUFUIXKDHI-SSDOTTSWSA-N 0 2 305.425 1.741 40 0 DDABLN CNC(=O)/C=C/c1ccc(S(=O)(=O)Nc2nccs2)cc1 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