smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])/C=C/C(=O)Nc1ccc(-c2cncs2)c(NC(=O)/C=C/C(=O)[O-])c1 ZINC000001679118 570267347 /nfs/dbraw/zinc/26/73/47/570267347.db2.gz XHKLAZZWLXWJID-GGWOSOGESA-N -2 0 387.373 1.969 40 0 GDABRL Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])cc1 ZINC000001655052 570266872 /nfs/dbraw/zinc/26/68/72/570266872.db2.gz JVPUENSYQZSVHP-HNNXBMFYSA-N -2 0 378.406 1.384 40 0 GDABRL Cc1cc(O)c(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])c(O)cc1C ZINC000001999499 203924149 /nfs/dbraw/zinc/92/41/49/203924149.db2.gz CRLWISMVRNPGKN-UHFFFAOYSA-N -2 0 388.419 1.799 40 0 in-man GDABRL CCOC(=O)C(=C(C)[O-])C(=O)c1ccc(C(=O)C(C(=O)OCC)=C(C)[O-])cc1 ZINC000100102747 570266036 /nfs/dbraw/zinc/26/60/36/570266036.db2.gz ODEIZVBXGCUDJK-HOTGVXAUSA-N -2 0 390.388 1.589 40 0 GDABRL O=C([O-])[C@@H]1[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C(=O)[O-])S1(=O)=O ZINC000575410861 570302352 /nfs/dbraw/zinc/30/23/52/570302352.db2.gz NOUJBQAQCSLHGL-FZKCQIBNSA-N -2 0 375.402 1.393 40 0 GDABRL O=C(c1ccc(Cl)cc1Cl)C(CS(=O)(=O)[O-])CS(=O)(=O)[O-] ZINC000001737511 530532030 /nfs/dbraw/zinc/53/20/30/530532030.db2.gz QXAAEQVIHLUBPK-UHFFFAOYSA-N -2 0 377.223 1.568 40 0 GDABRL CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000408593655 528194644 /nfs/dbraw/zinc/19/46/44/528194644.db2.gz QTNDZLWWCWELFN-ONNFQVAWSA-N -2 0 398.755 1.179 40 0 GDABRL O=C([O-])C[NH+]1CCC(NS(=O)(=O)c2c(Cl)cc(F)cc2Cl)CC1 ZINC000516476056 531818504 /nfs/dbraw/zinc/81/85/04/531818504.db2.gz NCTPDJWORFTYQQ-UHFFFAOYSA-N -2 0 385.244 1.960 40 0 GDABRL CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CCC(=O)[O-])CC3)cc21 ZINC000004450951 204045462 /nfs/dbraw/zinc/04/54/62/204045462.db2.gz IQPCTRVAKWZYQZ-UHFFFAOYSA-N -2 0 391.399 1.455 40 0 GDABRL CCOC(=O)C(=C(C)[O-])C(=O)c1ccc(C(=O)C(C(=O)OCC)=C(C)[O-])cc1 ZINC000100102743 570266030 /nfs/dbraw/zinc/26/60/30/570266030.db2.gz ODEIZVBXGCUDJK-HZPDHXFCSA-N -2 0 390.388 1.589 40 0 GDABRL O=C(c1ccc(Cl)c(Cl)c1)C(CS(=O)(=O)[O-])CS(=O)(=O)[O-] ZINC000001737497 530532076 /nfs/dbraw/zinc/53/20/76/530532076.db2.gz QAWMQEUIZWKQQB-UHFFFAOYSA-N -2 0 377.223 1.568 40 0 GDABRL O=C([O-])c1cc([O-])c(I)nc1I ZINC000081217746 205385400 /nfs/dbraw/zinc/38/54/00/205385400.db2.gz VLPODRMGONOCBX-UHFFFAOYSA-N -2 0 390.902 1.695 40 0 GDABRL COC(=O)C[C@]1(C(=O)OC)[N-]c2cc(Cl)c(Cl)cc2S(=O)(=O)N1[O-] ZINC000005022853 204103857 /nfs/dbraw/zinc/10/38/57/204103857.db2.gz HXJIDAFJSVKUFH-LBPRGKRZSA-N -2 0 399.208 1.231 40 0 GDABRL O=C([O-])[C@H](CC(=O)Nc1ccccc1)N[C@@H](CC(=O)Nc1ccccc1)C(=O)[O-] ZINC000096305811 570228514 /nfs/dbraw/zinc/22/85/14/570228514.db2.gz OIHZDYDGFATIQO-HOTGVXAUSA-N -2 0 399.403 1.540 40 0 GDABRL COC(=O)CCc1cc(=O)oc2c(I)c([O-])cc(O)c12 ZINC000104247597 530838008 /nfs/dbraw/zinc/83/80/08/530838008.db2.gz NBGPNVQALTVVAQ-UHFFFAOYSA-N -2 0 390.129 1.914 40 0 GDABRL Cc1nc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)sc1C(=O)N(C)C ZINC000223257112 570453636 /nfs/dbraw/zinc/45/36/36/570453636.db2.gz WTWOCXLDQRHDDU-UHFFFAOYSA-N -2 0 397.478 1.971 40 0 GDABRL O=C([O-])CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C1=O ZINC000408588577 231070179 /nfs/dbraw/zinc/07/01/79/231070179.db2.gz BXMQXEWNVYIOQR-CXUHLZMHSA-N -2 0 396.355 1.941 40 0 GDABRL O=C([O-])CN1C(=O)N/C(=C/c2cc(Cl)c([O-])c(Br)c2)C1=O ZINC000408593743 231071708 /nfs/dbraw/zinc/07/17/08/231071708.db2.gz REHCZVMJWASKOZ-FPYGCLRLSA-N -2 0 375.562 1.785 40 0 GDABRL O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C21OCCO1 ZINC000006691873 530542113 /nfs/dbraw/zinc/54/21/13/530542113.db2.gz WISKRSLFACBKHS-ZRTPLJNASA-N -2 0 377.991 1.803 40 0 GDABRL O=S(=O)([N-][C@H]1CCCC[C@@H]1[N-]S(=O)(=O)C(F)(F)F)C(F)(F)F ZINC000002387229 530531969 /nfs/dbraw/zinc/53/19/69/530531969.db2.gz GKSGSDYYIYURPD-WDSKDSINSA-N -2 0 378.316 1.176 40 0 GDABRL O=C([O-])c1cccc(S(=O)(=O)[N-]N2C(=O)CS[C@@H]2c2ccccc2)c1 ZINC000001642138 206388251 /nfs/dbraw/zinc/38/82/51/206388251.db2.gz IWTUOIQXBAXIDN-OAHLLOKOSA-N -2 0 378.431 1.852 40 0 GDABRL C/C(=C\CNc1ncnc2c1ncn2[C@@H]1CCCCO1)COP(=O)([O-])[O-] ZINC000016953255 207079569 /nfs/dbraw/zinc/07/95/69/207079569.db2.gz RZTXGCBNTFIUEA-JVOXIWMLSA-N -2 0 383.345 1.993 40 0 GDABRL O=C([O-])CC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)[O-] ZINC000004973995 570655418 /nfs/dbraw/zinc/65/54/18/570655418.db2.gz JBLUPNGTQIBIGX-KGLIPLIRSA-N -2 0 378.381 1.222 40 0 GDABRL C/C(=C/CNc1ncnc2c1ncn2[C@H]1CCCCO1)COP(=O)([O-])[O-] ZINC000001618906 206386504 /nfs/dbraw/zinc/38/65/04/206386504.db2.gz RZTXGCBNTFIUEA-DKRCXCIFSA-N -2 0 383.345 1.993 40 0 GDABRL Cc1oc(C)c(C(=O)N[C@@H](C(=O)[O-])C(C)C)c1C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000409198155 231178730 /nfs/dbraw/zinc/17/87/30/231178730.db2.gz YNJNTCWOSPSBPM-ZIAGYGMSSA-N -2 0 382.413 1.574 40 0 GDABRL O=C([O-])CC[C@@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)[O-] ZINC000004973994 208664150 /nfs/dbraw/zinc/66/41/50/208664150.db2.gz JBLUPNGTQIBIGX-ZIAGYGMSSA-N -2 0 378.381 1.222 40 0 GDABRL O=C([O-])C[C@@H]1CCN(C(=O)C(=O)[O-])C[C@@H]1CC1=NCCc2cc(F)ccc21 ZINC000067878712 560049213 /nfs/dbraw/zinc/04/92/13/560049213.db2.gz RNAUHTGXPPBQNM-AAEUAGOBSA-N -2 0 376.384 1.585 40 0 biogenic,in-vitro GDABRL C[C@H](CNC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-])NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000006267357 570668893 /nfs/dbraw/zinc/66/88/93/570668893.db2.gz UWZCIQUKICESSU-SEBNEYGDSA-N -2 0 382.457 1.389 40 0 GDABRL Cc1ccc(-n2n3c4cc(C)c(S(=O)(=O)[O-])cc4n32)cc1S(=O)(=O)[O-] ZINC000004265592 530535178 /nfs/dbraw/zinc/53/51/78/530535178.db2.gz SFOLRWBSTBBELH-UHFFFAOYSA-N -2 0 383.407 1.531 40 0 GDABRL COc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1c(C)nc2sccn2c1=O ZINC000057604167 209112475 /nfs/dbraw/zinc/11/24/75/209112475.db2.gz NTTKUJMFDWKQHM-UHFFFAOYSA-N -2 0 395.418 1.572 40 0 GDABRL NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c1 ZINC000016101317 221357661 /nfs/dbraw/zinc/35/76/61/221357661.db2.gz HPIKNJAOXXHIGG-UHFFFAOYSA-N -2 0 390.826 1.486 40 0 GDABRL Cc1cc(C)c(NCC(=O)N(CC(=O)[O-])CC(=O)[O-])c(C)c1Br ZINC000004806467 206555977 /nfs/dbraw/zinc/55/59/77/206555977.db2.gz KIRQQVBLOJBVOW-UHFFFAOYSA-N -2 0 387.230 1.784 40 0 GDABRL COc1ccc(C(N)=O)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000042796295 530631183 /nfs/dbraw/zinc/63/11/83/530631183.db2.gz PWMXXARNJJGWSY-UHFFFAOYSA-N -2 0 384.797 1.947 40 0 GDABRL C/C(=C\CNc1ncnc2c1ncn2[C@H]1CCCCO1)COP(=O)([O-])[O-] ZINC000017192967 207087077 /nfs/dbraw/zinc/08/70/77/207087077.db2.gz RZTXGCBNTFIUEA-JXDHDYMSSA-N -2 0 383.345 1.993 40 0 GDABRL O=C([O-])[C@@H]1[C@H](c2cccs2)N[C@@H](c2cccs2)[C@@H](C(=O)[O-])S1(=O)=O ZINC000575410967 570302521 /nfs/dbraw/zinc/30/25/21/570302521.db2.gz VCXRVXOUGJTIDA-BJDJZHNGSA-N -2 0 387.460 1.516 40 0 GDABRL CCOC(=O)C(=C(C)[O-])C(=O)c1ccc(C(=O)C(C(=O)OCC)=C(C)[O-])cc1 ZINC000100102740 208371591 /nfs/dbraw/zinc/37/15/91/208371591.db2.gz ODEIZVBXGCUDJK-IYBDPMFKSA-N -2 0 390.388 1.589 40 0 GDABRL O=C(Nc1cc(Cl)c(Cl)cc1Cl)C(=O)c1c([O-])[nH]c(=S)[nH]c1=O ZINC000102958778 530831449 /nfs/dbraw/zinc/83/14/49/530831449.db2.gz YQCMAKSQHOECBL-UHFFFAOYSA-N -2 0 394.623 1.302 40 0 GDABRL O=S(=O)([N-][C@@H]1CCCC[C@@H]1[N-]S(=O)(=O)C(F)(F)F)C(F)(F)F ZINC000016137766 207073696 /nfs/dbraw/zinc/07/36/96/207073696.db2.gz GKSGSDYYIYURPD-OLQVQODUSA-N -2 0 378.316 1.176 40 0 GDABRL O=C([O-])[C@H](COC(=O)C(Cl)(Cl)Cl)[N-]C(=O)C(Cl)(Cl)Cl ZINC000001691079 206390485 /nfs/dbraw/zinc/39/04/85/206390485.db2.gz SQFZJRALCUVPEA-REOHCLBHSA-N -2 0 395.837 1.839 40 0 GDABRL CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)ccc1OCC(=O)[O-] ZINC000409133901 528196512 /nfs/dbraw/zinc/19/65/12/528196512.db2.gz UVVQDPPBBJYYJX-WUXMJOGZSA-N -2 0 381.362 1.670 40 0 GDABRL O=C([O-])[C@@H](CS(=O)(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000098089153 209244000 /nfs/dbraw/zinc/24/40/00/209244000.db2.gz BUTKUPGRCQCTTA-MRXNPFEDSA-N -2 0 391.401 1.866 40 0 GDABRL O=C([O-])CN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C1=O ZINC000408592159 231070621 /nfs/dbraw/zinc/07/06/21/231070621.db2.gz LGSXFZHAXUTSLK-CXUHLZMHSA-N -2 0 396.355 1.941 40 0 GDABRL CCOc1cc(/C=C2/NC(=O)[N-]C2=O)c(Br)cc1OCC(=O)[O-] ZINC000409046016 528194872 /nfs/dbraw/zinc/19/48/72/528194872.db2.gz HWVGJYWJRVPRFB-YCRREMRBSA-N -2 0 385.170 1.492 40 0 GDABRL O=C([O-])CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)C1=O ZINC000009259777 209820473 /nfs/dbraw/zinc/82/04/73/209820473.db2.gz MYIKNDSONREPBJ-OQLLNIDSSA-N -2 0 396.355 1.941 40 0 GDABRL COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H](C(=O)[O-])[C@@H]2C(=O)[O-])cc1 ZINC000096318836 211332644 /nfs/dbraw/zinc/33/26/44/211332644.db2.gz LNEPFOFABQQXFG-KKZNHRDASA-N -2 0 395.414 1.615 40 0 GDABRL Cc1cc(Cc2cc(C)cc(S(=O)(=O)[O-])c2O)c(O)c(S(=O)(=O)[O-])c1 ZINC000001676037 209337129 /nfs/dbraw/zinc/33/71/29/209337129.db2.gz SKMUJIBAYVLJGS-UHFFFAOYSA-N -2 0 388.419 1.799 40 0 GDABRL COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)[O-])[C@@H]2C(=O)[O-])cc1 ZINC000096318838 570673660 /nfs/dbraw/zinc/67/36/60/570673660.db2.gz LNEPFOFABQQXFG-FXPVBKGRSA-N -2 0 395.414 1.615 40 0 GDABRL O=c1[nH]c(=S)[nH]c([O-])c1C(c1ccccn1)C1C(=O)NC(=S)N=C1[O-] ZINC000013571167 210069335 /nfs/dbraw/zinc/06/93/35/210069335.db2.gz JJZKYIRQPPOKMV-UHFFFAOYSA-N -2 0 377.407 1.165 40 0 GDABRL Cc1nc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)sc1C(=O)N(C)C ZINC000223372740 531029293 /nfs/dbraw/zinc/02/92/93/531029293.db2.gz NJCGKTDWMMBAAZ-UHFFFAOYSA-N -2 0 387.414 1.791 40 0 GDABRL O=C([O-])[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C(=O)[O-])S1(=O)=O ZINC000575410864 570302383 /nfs/dbraw/zinc/30/23/83/570302383.db2.gz NOUJBQAQCSLHGL-VGWMRTNUSA-N -2 0 375.402 1.393 40 0 GDABRL O=C([O-])CC[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)[O-] ZINC000004973991 570387057 /nfs/dbraw/zinc/38/70/57/570387057.db2.gz JBLUPNGTQIBIGX-UONOGXRCSA-N -2 0 378.381 1.222 40 0 GDABRL O=C([O-])[C@H]1[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C(=O)[O-])S1(=O)=O ZINC000575410863 570302422 /nfs/dbraw/zinc/30/24/22/570302422.db2.gz NOUJBQAQCSLHGL-GEEKYZPCSA-N -2 0 375.402 1.393 40 0 GDABRL COC(=O)C[C@@]1(C(=O)OC)[N-]c2cc(Cl)c(Cl)cc2S(=O)(=O)N1[O-] ZINC000001635788 209335177 /nfs/dbraw/zinc/33/51/77/209335177.db2.gz HXJIDAFJSVKUFH-GFCCVEGCSA-N -2 0 399.208 1.231 40 0 GDABRL COc1ccc(C(=O)[O-])c([N-]S(=O)(=O)c2cnn(C3CCOCC3)c2)c1 ZINC000269685630 962774468 /nfs/dbraw/zinc/77/44/68/962774468.db2.gz SPZKMECOCBOTTM-UHFFFAOYSA-N -2 0 381.410 1.742 40 0 GDABRL O=C([O-])[C@@H](CC(=O)Nc1ccccc1)N[C@H](CC(=O)Nc1ccccc1)C(=O)[O-] ZINC000096305813 211332768 /nfs/dbraw/zinc/33/27/68/211332768.db2.gz OIHZDYDGFATIQO-HZPDHXFCSA-N -2 0 399.403 1.540 40 0 GDABRL O=C([O-])/C=C/C(=O)Nc1ccc(-c2cncs2)c(NC(=O)/C=C\C(=O)[O-])c1 ZINC000031628683 210565738 /nfs/dbraw/zinc/56/57/38/210565738.db2.gz XHKLAZZWLXWJID-UZNMPDEFSA-N -2 0 387.373 1.969 40 0 GDABRL O=C([O-])/C=C/C(=O)Nc1cc(NC(=O)/C=C\C(=O)[O-])ccc1-c1cncs1 ZINC000031628685 570505400 /nfs/dbraw/zinc/50/54/00/570505400.db2.gz XHKLAZZWLXWJID-CIIODKQPSA-N -2 0 387.373 1.969 40 0 GDABRL C[C@@H](CNC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-])NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000006260339 211575027 /nfs/dbraw/zinc/57/50/27/211575027.db2.gz UWZCIQUKICESSU-RMEBNNNOSA-N -2 0 382.457 1.389 40 0 GDABRL COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1C(=O)[O-] ZINC000085344795 570223679 /nfs/dbraw/zinc/22/36/79/570223679.db2.gz VKYMZHYEOUTPQJ-AWEZNQCLSA-N -2 0 379.390 1.368 40 0 GDABRL O=C([O-])COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1Cl ZINC000408594520 231072262 /nfs/dbraw/zinc/07/22/62/231072262.db2.gz TWSRNIQFZMJWNJ-YCRREMRBSA-N -2 0 389.147 1.434 40 0 GDABRL Cc1nc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)sc1C(=O)N(C)C ZINC000223371314 222631926 /nfs/dbraw/zinc/63/19/26/222631926.db2.gz NIKJAISUVOKJGS-UHFFFAOYSA-N -2 0 387.414 1.791 40 0 GDABRL COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1C(=O)[O-] ZINC000085344796 222323281 /nfs/dbraw/zinc/32/32/81/222323281.db2.gz VKYMZHYEOUTPQJ-CQSZACIVSA-N -2 0 379.390 1.368 40 0 GDABRL C[C@@H](CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000006249606 534010395 /nfs/dbraw/zinc/01/03/95/534010395.db2.gz UWZCIQUKICESSU-QRTUWBSPSA-N -2 0 382.457 1.389 40 0 GDABRL O=C([O-])[C@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C(=O)[O-])S1(=O)=O ZINC000575410865 570302583 /nfs/dbraw/zinc/30/25/83/570302583.db2.gz NOUJBQAQCSLHGL-YHUYYLMFSA-N -2 0 375.402 1.393 40 0 GDABRL O=C([O-])CN1C(=O)N/C(=C\c2cc(Br)cc(Cl)c2[O-])C1=O ZINC000408592938 231072543 /nfs/dbraw/zinc/07/25/43/231072543.db2.gz KXUNQFRWKNSVKL-WAPJZHGLSA-N -2 0 375.562 1.785 40 0 GDABRL O=C([O-])c1cccc(S(=O)(=O)[N-]N2C(=O)CS[C@H]2c2ccccc2)c1 ZINC000005955475 530540703 /nfs/dbraw/zinc/54/07/03/530540703.db2.gz IWTUOIQXBAXIDN-HNNXBMFYSA-N -2 0 378.431 1.852 40 0 GDABRL Cc1cc(S(=O)(=O)[N-]c2n[nH]c(N)n2)c(SCC(=O)[O-])cc1Cl ZINC000008651878 221048895 /nfs/dbraw/zinc/04/88/95/221048895.db2.gz HWPZNZMOTSZHOE-UHFFFAOYSA-N -2 0 377.835 1.157 40 0 GDABRL 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