smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Br)cc1C=NNc1ccc(Cl)c(C(=O)[O-])c1 ZINC000004921033 204092460 /nfs/dbraw/zinc/09/24/60/204092460.db2.gz IOVMTZMIFXMOLB-QGMBQPNBSA-N -1 0 383.629 4.255 10 30 GIEERM CCCCCCCCCCCCCCC[C@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-] ZINC000008216815 204266261 /nfs/dbraw/zinc/26/62/61/204266261.db2.gz YHEDRJPUIRMZMP-ROUUACIJSA-N -1 0 381.494 4.265 10 30 in-vitro GIEERM CCCCCCCCCCCCC/C=C\[C@H](O)[C@H]([NH3+])COP(=O)([O-])[O-] ZINC000008220202 560207451 /nfs/dbraw/zinc/20/74/51/560207451.db2.gz DUYSYHSSBDVJSM-BXDGKWANSA-N -1 0 379.478 4.041 10 30 in-vitro GIEERM C=CC[C@]1(C(=O)[O-])CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240752 570994946 /nfs/dbraw/zinc/99/49/46/570994946.db2.gz ZZYQUDUWULJEHG-HSZRJFAPSA-N -1 0 377.440 4.431 10 30 GIEERM Cc1cc(C#N)cc(C)c1Oc1nc([N-]c2ccc(C#N)cc2)ncc1[N+](=O)[O-] ZINC000005930711 204156830 /nfs/dbraw/zinc/15/68/30/204156830.db2.gz KTXLAHKXAQGXAY-UHFFFAOYSA-N -1 0 386.371 4.281 10 30 GIEERM N#Cc1cc2c(nc1SCC(=O)Nc1ccc(C(=O)[O-])cc1)CCCCCC2 ZINC000005936470 204158334 /nfs/dbraw/zinc/15/83/34/204158334.db2.gz FIPIWZMGTPREBF-UHFFFAOYSA-N -1 0 395.484 4.041 10 30 GIEERM COc1cc(C=NNc2cccc(C(=O)[O-])c2)ccc1OCc1ccccc1 ZINC000004921975 533482953 /nfs/dbraw/zinc/48/29/53/533482953.db2.gz UCGUTBXTKVQZAC-OEAKJJBVSA-N -1 0 376.412 4.418 10 30 GIEERM COc1ccc(OC(C(=O)[O-])=C(Cl)C=NNc2ccc(F)c(Cl)c2)cc1 ZINC000100306644 524783139 /nfs/dbraw/zinc/78/31/39/524783139.db2.gz PEDTXOITXZVMDG-XTXICNAGSA-N -1 0 399.205 4.499 10 30 GIEERM O=S(=O)(c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1)N1CCCC1 ZINC000100040706 527268329 /nfs/dbraw/zinc/26/83/29/527268329.db2.gz NBYBJBSSQWLRPR-RGVLZGJSSA-N -1 0 399.299 4.234 10 30 GIEERM C=CCn1c(COc2ccc(Cl)cc2)nnc1S[C@@H](CCCC)C(=O)[O-] ZINC000027532645 519185086 /nfs/dbraw/zinc/18/50/86/519185086.db2.gz VJBMWYRXLKWMJM-HNNXBMFYSA-N -1 0 395.912 4.432 10 30 GIEERM COc1ccc(OC(C(=O)[O-])=C(Cl)C=NNc2ccc(Cl)cc2)cc1 ZINC000100011088 524780967 /nfs/dbraw/zinc/78/09/67/524780967.db2.gz ZQWNBRWRPDCOPU-VQPMWACXSA-N -1 0 381.215 4.360 10 30 GIEERM CCCCCCCCCCCCC/C=C\[C@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-] ZINC000008220254 560207432 /nfs/dbraw/zinc/20/74/32/560207432.db2.gz DUYSYHSSBDVJSM-GSNRFKGPSA-N -1 0 379.478 4.041 10 30 in-vitro GIEERM CC(C)(S)[C@@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000675078763 570911036 /nfs/dbraw/zinc/91/10/36/570911036.db2.gz KYZMOYWJALMLCK-GOSISDBHSA-N -1 0 385.485 4.077 10 30 GIEERM CC(=O)OC/C(=C/C(=O)[O-])CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@]21C ZINC000014499588 560221981 /nfs/dbraw/zinc/22/19/81/560221981.db2.gz UTRJNVUJZHUXNP-VQCNVNLLSA-N -1 0 376.493 4.319 10 30 GIEERM C=CCn1c(COc2ccc(-c3ccc(C)cc3)cc2)nnc1SCC(=O)[O-] ZINC000026469189 203795439 /nfs/dbraw/zinc/79/54/39/203795439.db2.gz QZNQOJYHWHHPNI-UHFFFAOYSA-N -1 0 395.484 4.195 10 30 GIEERM C=CCN(c1ccccc1)c1nc(OCC(=O)[O-])cc(-c2cccc(C)c2)n1 ZINC000073698542 206208200 /nfs/dbraw/zinc/20/82/00/206208200.db2.gz YQJNYYLLIKVUHL-UHFFFAOYSA-N -1 0 375.428 4.240 10 30 GIEERM CCCCCCCC(=O)CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)[O-] ZINC000059868375 519960420 /nfs/dbraw/zinc/96/04/20/519960420.db2.gz TVHAZVBUYQMHBC-DTZSHNJJSA-N -1 0 382.541 4.255 10 30 GIEERM COc1ccc(OC(C(=O)[O-])=C(Cl)C=NNc2ccc(Cl)cc2)cc1 ZINC000255004352 534214468 /nfs/dbraw/zinc/21/44/68/534214468.db2.gz ZQWNBRWRPDCOPU-FKGPLHHQSA-N -1 0 381.215 4.360 10 30 GIEERM C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C1=O ZINC000017167604 518841655 /nfs/dbraw/zinc/84/16/55/518841655.db2.gz YFTKICVHNRHLLR-LDADJPATSA-N -1 0 395.436 4.186 10 30 GIEERM CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(OC)cc2)cc1 ZINC000002252408 520885481 /nfs/dbraw/zinc/88/54/81/520885481.db2.gz YBOXXXHKWXQAMZ-STZFKDTASA-N -1 0 381.505 4.345 10 30 GIEERM COc1ccc(OC(C(=O)[O-])=C(Cl)C=NNc2ccc(F)c(Cl)c2)cc1 ZINC000100306640 524781601 /nfs/dbraw/zinc/78/16/01/524781601.db2.gz PEDTXOITXZVMDG-WTVDSFMDSA-N -1 0 399.205 4.499 10 30 GIEERM Cc1cc(=O)[n-]c(SCc2ccc(C(=O)Nc3ccccc3)cc2)c1C#N ZINC000014182910 207013105 /nfs/dbraw/zinc/01/31/05/207013105.db2.gz OITULRGILLMGMX-UHFFFAOYSA-N -1 0 375.453 4.100 10 30 GIEERM CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100936680 208383331 /nfs/dbraw/zinc/38/33/31/208383331.db2.gz VCBPEIXRLGPTIO-YBLIXAOFSA-N -1 0 382.441 4.017 10 30 GIEERM CN1C(=O)/C(=C\c2c[nH]c3ccccc23)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000034222308 523673886 /nfs/dbraw/zinc/67/38/86/523673886.db2.gz SDGIHZCLZRTRKM-OPZVMXLVSA-N -1 0 377.425 4.100 10 30 GIEERM COc1ccc(OC(C(=O)[O-])=C(Cl)C=NNc2ccc(F)c(Cl)c2)cc1 ZINC000033376447 524781155 /nfs/dbraw/zinc/78/11/55/524781155.db2.gz PEDTXOITXZVMDG-SEMTZNRLSA-N -1 0 399.205 4.499 10 30 GIEERM CC(C)(C(=O)[O-])N(CCC#N)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725262571 570319660 /nfs/dbraw/zinc/31/96/60/570319660.db2.gz WSZCCVBIZIOLAU-UHFFFAOYSA-N -1 0 378.428 4.014 10 30 GIEERM O=[N+]([O-])c1ccc(/C=N/c2ccccc2/N=C/c2cc([N+](=O)[O-])ccc2[O-])o1 ZINC000003123749 570329305 /nfs/dbraw/zinc/32/93/05/570329305.db2.gz DGVIXKXQQFBSIR-ROUMAOROSA-N -1 0 380.316 4.303 10 30 GIEERM CCCCCCCCCC(=O)[N-]S(=O)(=O)c1ccc(/N=N\N(C)C)cc1 ZINC000102642625 519978134 /nfs/dbraw/zinc/97/81/34/519978134.db2.gz ZAURZSFWBHNHMR-VZCXRCSSSA-N -1 0 382.530 4.193 10 30 GIEERM COc1ccc(OC(C(=O)[O-])=C(Cl)C=NNc2ccc(F)c(Cl)c2)cc1 ZINC000002163209 524781815 /nfs/dbraw/zinc/78/18/15/524781815.db2.gz PEDTXOITXZVMDG-RVOBBTTLSA-N -1 0 399.205 4.499 10 30 GIEERM Oc1ccc2ccccc2c1C=Nn1c(=S)[n-]nc1COc1ccccc1 ZINC000102908097 526354370 /nfs/dbraw/zinc/35/43/70/526354370.db2.gz GNILVABMYIDJHP-MTJSOVHGSA-N -1 0 376.441 4.261 10 30 GIEERM CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100937341 208383732 /nfs/dbraw/zinc/38/37/32/208383732.db2.gz YOAARIQFOWCWSR-NOQVSKCTSA-N -1 0 395.484 4.075 10 30 GIEERM N#Cc1c(=O)[n-]c(C(F)(F)F)c(C(=O)c2cccs2)c1-c1cccs1 ZINC000006589217 208680889 /nfs/dbraw/zinc/68/08/89/208680889.db2.gz NWEBDGQUDHKFQV-UHFFFAOYSA-N -1 0 380.372 4.286 10 30 GIEERM C=C(CCCCCCOc1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000022054809 518648157 /nfs/dbraw/zinc/64/81/57/518648157.db2.gz KJRYQMHSNWCANV-SFHVURJKSA-N -1 0 379.884 4.301 10 30 in-vitro GIEERM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2Cl)C1=C([O-])c1ccco1 ZINC000096336092 526824204 /nfs/dbraw/zinc/82/42/04/526824204.db2.gz WALVKQZEACCWAD-CQSZACIVSA-N -1 0 386.816 4.172 10 30 GIEERM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2Cl)C1=C([O-])c1ccco1 ZINC000096336093 526824463 /nfs/dbraw/zinc/82/44/63/526824463.db2.gz WALVKQZEACCWAD-AWEZNQCLSA-N -1 0 386.816 4.172 10 30 GIEERM CCC(C)N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C)cc1C ZINC000005652447 520181878 /nfs/dbraw/zinc/18/18/78/520181878.db2.gz CCMVXLPAJNUAOY-XMHGGMMESA-N -1 0 390.465 4.210 10 30 GIEERM CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000101607332 521512518 /nfs/dbraw/zinc/51/25/18/521512518.db2.gz PRLXAJAUPAFILS-RRZDCZAYSA-N -1 0 382.441 4.017 10 30 GIEERM CCCCCCCCCCCCCCC[C@@H](O)[C@H]([NH3+])COP(=O)([O-])[O-] ZINC000008216794 560207087 /nfs/dbraw/zinc/20/70/87/560207087.db2.gz YHEDRJPUIRMZMP-QZTJIDSGSA-N -1 0 381.494 4.265 10 30 in-vitro GIEERM C=CCN1C(=O)[C@@H](Cc2ccc(C)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000001801307 209340053 /nfs/dbraw/zinc/34/00/53/209340053.db2.gz GMPMWBLDTHKKBD-UGNPLGLKSA-N -1 0 380.469 4.053 10 30 GIEERM C[C@H](Oc1cccc(C#Cc2ccc3ccc(Br)cc3n2)c1)C(=O)[O-] ZINC000013728000 209166751 /nfs/dbraw/zinc/16/67/51/209166751.db2.gz RXVLXZIPUUHTEQ-ZDUSSCGKSA-N -1 0 396.240 4.249 10 30 GIEERM CCCCCCCC(=O)CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000103635917 519961127 /nfs/dbraw/zinc/96/11/27/519961127.db2.gz TVHAZVBUYQMHBC-FFPYKJMBSA-N -1 0 382.541 4.255 10 30 GIEERM CCCCCCCCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000226860889 520020361 /nfs/dbraw/zinc/02/03/61/520020361.db2.gz AMZONPPVIRYRQK-UHFFFAOYSA-N -1 0 375.918 4.457 10 30 GIEERM O=C1/C(=N\[O-])c2cc(Cl)ccc2N1CCCOc1ccc2ccccc2c1 ZINC000101102070 526949447 /nfs/dbraw/zinc/94/94/47/526949447.db2.gz GJIMDHRUIBBFQC-ATJXCDBQSA-N -1 0 380.831 4.487 10 30 GIEERM CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(N[C@@H](C)C(=O)[O-])=CC3=O)[C@@H](C)CC[C@]12C ZINC000102235625 209244736 /nfs/dbraw/zinc/24/47/36/209244736.db2.gz IVKXCFKRBRWRDF-ABNZPVONSA-N -1 0 399.531 4.200 10 30 GIEERM C[C@@H](Oc1cccc(C#Cc2ccc3ccc(Br)cc3n2)c1)C(=O)[O-] ZINC000013727998 209163591 /nfs/dbraw/zinc/16/35/91/209163591.db2.gz RXVLXZIPUUHTEQ-CYBMUJFWSA-N -1 0 396.240 4.249 10 30 GIEERM CCCCCOc1ccc(CN2c3ccc(C)cc3/C(=N/[O-])C2=O)cc1OC ZINC000101101643 520252151 /nfs/dbraw/zinc/25/21/51/520252151.db2.gz WKIAZTPHQLIBJK-LNVKXUELSA-N -1 0 382.460 4.298 10 30 GIEERM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccco1 ZINC000096336094 526824692 /nfs/dbraw/zinc/82/46/92/526824692.db2.gz LYZRWUQUVNNJFD-CQSZACIVSA-N -1 0 386.816 4.172 10 30 GIEERM CCCCCCCCCCCCCCC[C@H](O)[C@H]([NH3+])COP(=O)([O-])[O-] ZINC000008216762 560207092 /nfs/dbraw/zinc/20/70/92/560207092.db2.gz YHEDRJPUIRMZMP-MSOLQXFVSA-N -1 0 381.494 4.265 10 30 in-vitro GIEERM C=CC[C@@]1(C(=O)[O-])CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240753 570994752 /nfs/dbraw/zinc/99/47/52/570994752.db2.gz ZZYQUDUWULJEHG-QHCPKHFHSA-N -1 0 377.440 4.431 10 30 GIEERM O=[N+]([O-])c1ccc(C=Nn2c(Cc3cccc4ccccc43)n[n-]c2=S)cc1 ZINC000006639741 209663428 /nfs/dbraw/zinc/66/34/28/209663428.db2.gz LDCSPGYRBHDVOR-FYJGNVAPSA-N -1 0 389.440 4.475 10 30 GIEERM COc1ccc(OC(C(=O)[O-])=C(Cl)C=NNc2ccc(Cl)cc2)cc1 ZINC000033373954 524782002 /nfs/dbraw/zinc/78/20/02/524782002.db2.gz ZQWNBRWRPDCOPU-BSOOZYMJSA-N -1 0 381.215 4.360 10 30 GIEERM C=CCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000100939207 211393965 /nfs/dbraw/zinc/39/39/65/211393965.db2.gz UYGKAHCDJOHYGG-NOQVSKCTSA-N -1 0 394.452 4.183 10 30 GIEERM COc1ccc(OC(C(=O)[O-])=C(Cl)C=NNc2ccc(Cl)cc2)cc1 ZINC000002163198 524781347 /nfs/dbraw/zinc/78/13/47/524781347.db2.gz ZQWNBRWRPDCOPU-KIZNAAHSSA-N -1 0 381.215 4.360 10 30 GIEERM COc1ccc(OC(C(=O)[O-])=C(Cl)C=NNc2ccc(Cl)cc2)cc1 ZINC000255004353 534214306 /nfs/dbraw/zinc/21/43/06/534214306.db2.gz ZQWNBRWRPDCOPU-ZSHIHBTLSA-N -1 0 381.215 4.360 10 30 GIEERM CC(C)(S)[C@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000675078765 570911134 /nfs/dbraw/zinc/91/11/34/570911134.db2.gz KYZMOYWJALMLCK-SFHVURJKSA-N -1 0 385.485 4.077 10 30 GIEERM C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000006036235 571691091 /nfs/dbraw/zinc/69/10/91/571691091.db2.gz DJVAMCYXFUWMLS-QUPGBHKMSA-N -1 0 386.532 4.382 10 30 endogenous,in-man GIEERM CCN(CC)C(=O)[C@@H]1C2=C(C[C@@H](c3ccccc3)[C@H]1C(=O)[O-])CC(C)(C)CC2=O ZINC000005561476 220882862 /nfs/dbraw/zinc/88/28/62/220882862.db2.gz FUXLDXFRSJXUQG-IOMROCGXSA-N -1 0 397.515 4.045 10 30 in-man GIEERM COc1ccc(OC(C(=O)[O-])=C(Cl)C=NNc2ccc(Cl)cc2)cc1 ZINC000100306648 524781650 /nfs/dbraw/zinc/78/16/50/524781650.db2.gz ZQWNBRWRPDCOPU-DFDZWZKYSA-N -1 0 381.215 4.360 10 30 GIEERM O=[N+]([O-])c1cc(Cl)cc(C=NNc2ncc(C(F)(F)F)cc2Cl)c1[O-] ZINC000034107318 527331411 /nfs/dbraw/zinc/33/14/11/527331411.db2.gz HFDDLYBTFFRYGB-LRNAUUFOSA-N -1 0 395.124 4.467 10 30 GIEERM CCN1C(=O)/C(=C/c2ccccc2OC)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000008227385 221031645 /nfs/dbraw/zinc/03/16/45/221031645.db2.gz CSXGSKBKNKXNIW-RRZDCZAYSA-N -1 0 382.441 4.017 10 30 GIEERM C=CCn1c(COc2ccc(Cl)cc2)nnc1S[C@H](CCCC)C(=O)[O-] ZINC000027532642 519184854 /nfs/dbraw/zinc/18/48/54/519184854.db2.gz VJBMWYRXLKWMJM-OAHLLOKOSA-N -1 0 395.912 4.432 10 30 GIEERM C=CCN(c1ccccc1)c1nc(OCC(=O)[O-])cc(-c2ccc(C)cc2)n1 ZINC000073698543 222271275 /nfs/dbraw/zinc/27/12/75/222271275.db2.gz LPUDIGBOBVYBAJ-UHFFFAOYSA-N -1 0 375.428 4.240 10 30 GIEERM CCN(CC)C(=O)[C@@H]1C2=C(C[C@H](c3ccccc3)[C@@H]1C(=O)[O-])CC(C)(C)CC2=O ZINC000000607864 212163554 /nfs/dbraw/zinc/16/35/54/212163554.db2.gz FUXLDXFRSJXUQG-JRGCBEDISA-N -1 0 397.515 4.045 10 30 in-man GIEERM CC(O)=CC(=O)c1c(C)[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O ZINC000100095916 518476112 /nfs/dbraw/zinc/47/61/12/518476112.db2.gz XXUVXDXSPRCFEN-VQHVLOKHSA-N -1 0 375.837 4.308 10 30 GIEERM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-] ZINC000012625451 520897373 /nfs/dbraw/zinc/89/73/73/520897373.db2.gz XONQYMMSOULVHN-FLFQWRMESA-N -1 0 399.410 4.452 10 30 GIEERM O=C(Oc1ccc(/C=N/c2cc(Cl)c([N+](=O)[O-])cc2[O-])cc1)c1cccnc1 ZINC000004979540 526438774 /nfs/dbraw/zinc/43/87/74/526438774.db2.gz OLUHQNLHLANULA-LSHDLFTRSA-N -1 0 397.774 4.319 10 30 GIEERM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccco1 ZINC000096336095 526824849 /nfs/dbraw/zinc/82/48/49/526824849.db2.gz LYZRWUQUVNNJFD-AWEZNQCLSA-N -1 0 386.816 4.172 10 30 GIEERM CCCCCCCCCCCCC/C=C\[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-] ZINC000008220256 560207387 /nfs/dbraw/zinc/20/73/87/560207387.db2.gz DUYSYHSSBDVJSM-QOQDJSECSA-N -1 0 379.478 4.041 10 30 in-vitro GIEERM