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@@H](Cc1nc2ccc(F)cc2[nH]1)c1ccc(Cl)cc1 ZINC000072116255 203163958 /nfs/dbraw/zinc/16/39/58/203163958.db2.gz XNAHGULMSKVKPJ-LLVKDONJSA-N -1 1 332.762 4.156 1 0 EIAFMM CSc1nc2c(c(=O)[n-]1)[C@H](c1cccs1)C1=C(CCCC1=O)N2 ZINC000102583904 204041980 /nfs/dbraw/zinc/04/19/80/204041980.db2.gz HWHDKKWQNIKUFU-GFCCVEGCSA-N -1 1 345.449 4.180 1 0 EIAFMM COc1ccc(C[C@H](c2cccc3ccccc32)[P@](=O)([O-])O)cc1 ZINC000029482900 202187566 /nfs/dbraw/zinc/18/75/66/202187566.db2.gz UZPSPPXMCYKFAI-LJQANCHMSA-N -1 1 342.331 4.310 1 0 EIAFMM COc1ccc(C[C@@H](c2cccc3ccccc32)[P@](=O)([O-])O)cc1 ZINC000029482897 202188092 /nfs/dbraw/zinc/18/80/92/202188092.db2.gz UZPSPPXMCYKFAI-IBGZPJMESA-N -1 1 342.331 4.310 1 0 EIAFMM CC(C)=CCOc1ccc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1 ZINC000014806874 201366005 /nfs/dbraw/zinc/36/60/05/201366005.db2.gz GYSDUVRPSWKYDJ-SFHVURJKSA-N -1 1 340.375 4.149 1 0 endogenous,in-man EIAFMM CCCCCCC(=O)N[C@H](c1cccc2ccccc21)[P@](=O)([O-])O ZINC000071334508 203092555 /nfs/dbraw/zinc/09/25/55/203092555.db2.gz SUUYUYRUIANEGM-SFHVURJKSA-N -1 1 349.367 4.103 1 0 EIAFMM Cc1c([O-])cc(/C=C/C=C/C=C/C=C/c2[nH]ccc2Cl)oc1=O ZINC000064527073 214790377 /nfs/dbraw/zinc/79/03/77/214790377.db2.gz XUQWAQPDNWJZBS-VTXBTNDESA-N -1 1 329.783 4.474 1 0 EIAFMM Cc1ccc2[nH]c(-c3ccccc3)c(C=C3SC(=O)[N-]C3=O)c2c1 ZINC000073139400 203257810 /nfs/dbraw/zinc/25/78/10/203257810.db2.gz JWDZVRGMTMQNCM-YBEGLDIGSA-N -1 1 334.400 4.467 1 0 EIAFMM O=c1nc(-c2ccc([O-])c3ccccc32)[nH]c2sc3c(c21)CCCC3 ZINC000028521328 202171045 /nfs/dbraw/zinc/17/10/45/202171045.db2.gz LYVDKSQGYWDQEW-UHFFFAOYSA-N -1 1 348.427 4.389 1 0 EIAFMM O=C1O/C(=C\c2ccc(O)cc2)C(c2ccc([O-])c(Cl)c2)=C1Cl ZINC000033917544 202271725 /nfs/dbraw/zinc/27/17/25/202271725.db2.gz ZELORUMEECNHKI-AUWJEWJLSA-N -1 1 349.169 4.299 1 0 EIAFMM CCn1c(-c2cc(-c3ccc(F)cc3F)ccc2O)n[n-]c1=S ZINC000028712827 202175921 /nfs/dbraw/zinc/17/59/21/202175921.db2.gz DOBOUHCAVMUXPX-UHFFFAOYSA-N -1 1 333.363 4.278 1 0 EIAFMM Cc1[nH]nc(-c2ccc([O-])c(Cl)c2)c1-c1ccc2c(c1)OCCO2 ZINC000028462854 202171789 /nfs/dbraw/zinc/17/17/89/202171789.db2.gz YFAFFZTZLFPMKU-UHFFFAOYSA-N -1 1 342.782 4.182 1 0 EIAFMM Cc1ccc2nc(C[C@H](CC(=O)[O-])c3ccc(Cl)cc3)[nH]c2c1 ZINC000072116804 203163817 /nfs/dbraw/zinc/16/38/17/203163817.db2.gz ORVSSCKYAQGGMG-CYBMUJFWSA-N -1 1 328.799 4.326 1 0 EIAFMM COc1ccc(/C=C/c2ccc(C=C3SC(=O)[N-]C3=O)cc2)cc1 ZINC000072170838 203181082 /nfs/dbraw/zinc/18/10/82/203181082.db2.gz RCNUWOYWNOKITB-MLIGFJTESA-N -1 1 337.400 4.190 1 0 EIAFMM CC(C)=CCc1c([O-])ccc2c1O[C@H](c1ccc(O)cc1O)CC2=O ZINC000014819239 211765279 /nfs/dbraw/zinc/76/52/79/211765279.db2.gz JJOUBYOHNYJCOU-IBGZPJMESA-N -1 1 340.375 4.019 1 0 biogenic,in-vivo EIAFMM O=C(c1cccc(O)c1)c1cccc(-c2ccc([O-])c(Cl)c2)n1 ZINC000073197386 216362221 /nfs/dbraw/zinc/36/22/21/216362221.db2.gz FQCJYUZSELHBFT-UHFFFAOYSA-N -1 1 325.751 4.044 1 0 EIAFMM COc1ccc2c(c1)[C@H]([N-]C(=O)C(F)(F)F)CC21CCCCC1 ZINC000038142329 213203013 /nfs/dbraw/zinc/20/30/13/213203013.db2.gz WIPYRKIOJQKYRN-CQSZACIVSA-N -1 1 327.346 4.020 3 0 EIAFMM O=S(=O)([N-]c1ccc2c(-c3ccncc3)c[nH]c2c1)c1ccccc1 ZINC000036338564 213086140 /nfs/dbraw/zinc/08/61/40/213086140.db2.gz KLBVGFXEGSFHOZ-UHFFFAOYSA-N -1 1 349.415 4.031 1 0 EIAFMM CC[C@H](c1nc(SC(C)C)[n-]c(=O)c1C)c1c(F)cccc1F ZINC000072114835 216011014 /nfs/dbraw/zinc/01/10/14/216011014.db2.gz OKMOPFLUSSYZEI-NSHDSACASA-N -1 1 338.423 4.399 1 0 EIAFMM CC(C)=CCc1c([O-])ccc2c1O[C@@H](c1ccc(O)cc1O)CC2=O ZINC000014819241 560226646 /nfs/dbraw/zinc/22/66/46/560226646.db2.gz JJOUBYOHNYJCOU-LJQANCHMSA-N -1 1 340.375 4.019 1 0 in-vitro EIAFMM CC(C)CN1C(=O)C(c2ccc(F)c(F)c2)=C([O-])[C@@H]1c1ccccc1 ZINC000101778612 219163822 /nfs/dbraw/zinc/16/38/22/219163822.db2.gz VPYHAOJKKWYIJU-SFHVURJKSA-N -1 1 343.373 4.473 1 0 EIAFMM CCc1cccc(C)c1NC(=O)C([O-])=CC(=O)c1ccc(Cl)s1 ZINC000102980995 219245992 /nfs/dbraw/zinc/24/59/92/219245992.db2.gz IREFLQCAAHMAHE-UHFFFAOYSA-N -1 1 349.839 4.053 1 0 EIAFMM CC(C)c1cc([C@]2(C(F)(F)F)NC(=O)[N-]C2=O)cc(C(C)C)c1O ZINC000038343060 213207463 /nfs/dbraw/zinc/20/74/63/213207463.db2.gz RIDRNDNMDLZPAW-HNNXBMFYSA-N -1 1 344.333 4.076 1 0 EIAFMM CC(C)Sc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[n-]1 ZINC000013556490 211576870 /nfs/dbraw/zinc/57/68/70/211576870.db2.gz ZNKDMRCEIFKUGG-UHFFFAOYSA-N -1 1 329.252 4.168 1 0 EIAFMM CC[C@@H](c1nc(SC(C)C)[n-]c(=O)c1C)c1c(F)cccc1F ZINC000072114836 216011707 /nfs/dbraw/zinc/01/17/07/216011707.db2.gz OKMOPFLUSSYZEI-LLVKDONJSA-N -1 1 338.423 4.399 1 0 EIAFMM COc1ccc(C(=O)c2coc3c2cc([O-])cc3Br)cc1 ZINC000072177503 216066125 /nfs/dbraw/zinc/06/61/25/216066125.db2.gz MXSIXRWLSWWDLZ-UHFFFAOYSA-N -1 1 347.164 4.141 1 0 EIAFMM O=c1c2[n-]c(-c3ccccc3)nc2c2cccnc2n1-c1ccccc1 ZINC000100929903 219111921 /nfs/dbraw/zinc/11/19/21/219111921.db2.gz ABOJRGJJOPCBMM-UHFFFAOYSA-N -1 1 338.370 4.293 1 0 EIAFMM CSc1nc2c(c(=O)[n-]1)[C@@H](c1cccs1)C1=C(CCCC1=O)N2 ZINC000102583909 219212051 /nfs/dbraw/zinc/21/20/51/219212051.db2.gz HWHDKKWQNIKUFU-LBPRGKRZSA-N -1 1 345.449 4.180 1 0 EIAFMM COc1ccc2c(c1)[C@@H]([N-]C(=O)C(F)(F)F)CC21CCCCC1 ZINC000036381921 213092676 /nfs/dbraw/zinc/09/26/76/213092676.db2.gz WIPYRKIOJQKYRN-AWEZNQCLSA-N -1 1 327.346 4.020 3 0 EIAFMM CC(C)C[C@@H]1Cc2[nH]c(=S)[n-]c(=O)c2[C@H](CCc2ccccc2)O1 ZINC000095570099 218438748 /nfs/dbraw/zinc/43/87/48/218438748.db2.gz XKQSLCKHPDXZBO-ZBFHGGJFSA-N -1 1 344.480 4.094 3 0 EIAFMM COc1ccc2nc(C[C@H](CC(=O)[O-])c3ccc(Cl)cc3)[nH]c2c1 ZINC000072116806 216012930 /nfs/dbraw/zinc/01/29/30/216012930.db2.gz QTMRMRURIQFHFC-GFCCVEGCSA-N -1 1 344.798 4.026 1 0 EIAFMM Cc1c(Cc2c(F)cccc2F)nc(Sc2ccccc2)[n-]c1=O ZINC000034820512 581092059 /nfs/dbraw/zinc/09/20/59/581092059.db2.gz ROMCAYZHJKGTLM-UHFFFAOYSA-N -1 1 344.386 4.099 1 0 EIAFMM O=C([O-])C[C@H](Cc1nc2ccc(F)cc2[nH]1)c1ccc(Cl)cc1 ZINC000072116254 216012716 /nfs/dbraw/zinc/01/27/16/216012716.db2.gz XNAHGULMSKVKPJ-NSHDSACASA-N -1 1 332.762 4.156 1 0 EIAFMM COc1c(CC=C(C)C)c([O-])c(C(=O)CC(C)C)c(O)c1C(C)=O ZINC000013307725 560214128 /nfs/dbraw/zinc/21/41/28/560214128.db2.gz ZTJWTHCRXKCBJH-UHFFFAOYSA-N -1 1 334.412 4.047 1 0 biogenic,in-vitro EIAFMM COc1cc(/C=C/Cc2cc3ccoc3c([O-])c2)cc(OC)c1OC ZINC000040566046 213352727 /nfs/dbraw/zinc/35/27/27/213352727.db2.gz XDDQBBHDQPXTQX-GQCTYLIASA-N -1 1 340.375 4.420 1 0 EIAFMM Cc1ccc2nc(C[C@@H](CC(=O)[O-])c3ccc(Cl)cc3)[nH]c2c1 ZINC000072116803 216012378 /nfs/dbraw/zinc/01/23/78/216012378.db2.gz ORVSSCKYAQGGMG-ZDUSSCGKSA-N -1 1 328.799 4.326 1 0 EIAFMM CCCCCCNC(=S)Nc1ccc(-c2n[n-]c(=S)n2C)cc1 ZINC000040953257 536296685 /nfs/dbraw/zinc/29/66/85/536296685.db2.gz KWAWCFGCOWPEKD-UHFFFAOYSA-N -1 1 349.529 4.011 1 0 EIAFMM COc1ccc2nc(C[C@@H](CC(=O)[O-])c3ccc(Cl)cc3)[nH]c2c1 ZINC000072116805 216012599 /nfs/dbraw/zinc/01/25/99/216012599.db2.gz QTMRMRURIQFHFC-LBPRGKRZSA-N -1 1 344.798 4.026 1 0 EIAFMM CC(C)c1cc([C@@]2(C(F)(F)F)NC(=O)[N-]C2=O)cc(C(C)C)c1O ZINC000038343059 213207738 /nfs/dbraw/zinc/20/77/38/213207738.db2.gz RIDRNDNMDLZPAW-OAHLLOKOSA-N -1 1 344.333 4.076 1 0 EIAFMM CC(C)=CCc1c([O-])cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 ZINC000000899429 560125718 /nfs/dbraw/zinc/12/57/18/560125718.db2.gz YHWNASRGLKJRJJ-QGZVFWFLSA-N -1 1 340.375 4.019 3 0 endogenous,in-man EIAFMM COc1ccc(-c2c(C)[nH]nc2-c2cc(Cl)c([O-])cc2O)cc1 ZINC000004617888 210231854 /nfs/dbraw/zinc/23/18/54/210231854.db2.gz NOPCVCOFHGDYAB-UHFFFAOYSA-N -1 1 330.771 4.125 1 0 EIAFMM CC(C)CN1C(=O)C(c2ccc(F)c(F)c2)=C([O-])[C@H]1c1ccccc1 ZINC000101778605 219163913 /nfs/dbraw/zinc/16/39/13/219163913.db2.gz VPYHAOJKKWYIJU-GOSISDBHSA-N -1 1 343.373 4.473 1 0 EIAFMM CC(C)=CCc1c([O-])cc(O)c2c1O[C@H](c1ccccc1O)CC2=O ZINC000014819242 560226691 /nfs/dbraw/zinc/22/66/91/560226691.db2.gz GIFKZTHWWIZJET-SFHVURJKSA-N -1 1 340.375 4.019 1 0 biogenic,in-vitro EIAFMM