smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000001908188 562924161 /nfs/dbraw/zinc/92/41/61/562924161.db2.gz UEDPTSIVTOOWID-OALUTQOASA-N 0 2 485.522 0.210 1 0 JCAFLN NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000001908188 562924159 /nfs/dbraw/zinc/92/41/59/562924159.db2.gz UEDPTSIVTOOWID-OALUTQOASA-N 0 2 485.522 0.210 1 0 JCAFLN Cc1cc(N=c2c3nnnn3c3ccccc3n2C2(O)C(=O)NC(=O)NC2=O)n(-c2ccccc2)n1 ZINC000003290192 194266654 /nfs/dbraw/zinc/26/66/54/194266654.db2.gz PKKNYGIBFZYAIP-HAVVHWLPSA-N 0 2 484.436 0.657 1 0 JCAFLN CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br ZINC000013520169 562970735 /nfs/dbraw/zinc/97/07/35/562970735.db2.gz URTDYVBTGQDEKN-UHFFFAOYSA-N 0 2 456.325 0.707 1 0 JCAFLN Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I ZINC000013520193 562970739 /nfs/dbraw/zinc/97/07/39/562970739.db2.gz WUCDOXDCHOCLCO-UHFFFAOYSA-N 0 2 461.288 0.173 1 0 JCAFLN Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I ZINC000013520205 562970706 /nfs/dbraw/zinc/97/07/06/562970706.db2.gz YMECUEKBIBTNRW-UHFFFAOYSA-N 0 2 479.278 0.312 1 0 JCAFLN Nc1c(Cl)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I ZINC000013520217 562970742 /nfs/dbraw/zinc/97/07/42/562970742.db2.gz KSIKWQAAQUDISH-UHFFFAOYSA-N 0 2 495.733 0.827 1 0 JCAFLN O=C([O-])C[C@H](NC(=O)c1cncc(S(=O)(=O)NC2CC2)c1)C(=O)C[NH2+]Cc1c(F)cccc1F ZINC000013533761 562972381 /nfs/dbraw/zinc/97/23/81/562972381.db2.gz GGULFOKMDYFZLP-SFHVURJKSA-N 0 2 496.492 0.733 1 0 JCAFLN CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cc1 ZINC000013604555 562978636 /nfs/dbraw/zinc/97/86/36/562978636.db2.gz JFYMULPOOMWHNX-HNNXBMFYSA-N 0 2 462.474 0.369 1 0 JCAFLN CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cc1 ZINC000013604555 562978634 /nfs/dbraw/zinc/97/86/34/562978634.db2.gz JFYMULPOOMWHNX-HNNXBMFYSA-N 0 2 462.474 0.369 1 0 JCAFLN CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014811791 571724220 /nfs/dbraw/zinc/72/42/20/571724220.db2.gz DXWGBJJLEDQBKS-STWBTBNKSA-N 0 2 474.418 0.621 1 0 endogenous,in-man JCAFLN CC(=O)OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014811793 571724418 /nfs/dbraw/zinc/72/44/18/571724418.db2.gz DXWGBJJLEDQBKS-YPWFZXRJSA-N 0 2 474.418 0.621 1 0 endogenous,in-man JCAFLN CC(=O)OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014811795 571724333 /nfs/dbraw/zinc/72/43/33/571724333.db2.gz DXWGBJJLEDQBKS-KJWUJUMESA-N 0 2 474.418 0.621 1 0 endogenous,in-man JCAFLN O=c1cnn(-c2cc(Br)c(S(=O)(=O)N3CCOCC3)c(Br)c2)c(=O)[nH]1 ZINC000026020760 563021939 /nfs/dbraw/zinc/02/19/39/563021939.db2.gz OOECUKIVRJGFLG-UHFFFAOYSA-N 0 2 496.137 0.467 1 0 JCAFLN CO[C@@]1(NC(=O)C(F)(F)F)C(=O)N2[C@@H]1S(=O)(=O)C(C)(C)[C@@H]2C(=O)OCc1ccccc1 ZINC000026376653 563026278 /nfs/dbraw/zinc/02/62/78/563026278.db2.gz SYFPYMJRNINJDU-CXMBCZLWSA-N 0 2 464.418 0.495 1 0 JCAFLN CO[C@]1(NC(=O)C(F)(F)F)C(=O)N2[C@@H]1S(=O)(=O)C(C)(C)[C@@H]2C(=O)OCc1ccccc1 ZINC000026382755 563026908 /nfs/dbraw/zinc/02/69/08/563026908.db2.gz SYFPYMJRNINJDU-UXEPBGEESA-N 0 2 464.418 0.495 1 0 JCAFLN CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cc1 ZINC000027431727 563044257 /nfs/dbraw/zinc/04/42/57/563044257.db2.gz JFYMULPOOMWHNX-OAHLLOKOSA-N 0 2 462.474 0.369 1 0 JCAFLN CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cc1 ZINC000027431727 563044255 /nfs/dbraw/zinc/04/42/55/563044255.db2.gz JFYMULPOOMWHNX-OAHLLOKOSA-N 0 2 462.474 0.369 1 0 JCAFLN COc1cc(OC)c(/C=c2\[nH]c(=O)/c(=C/c3cc(OC)c(OC)c(OC)c3)[nH]c2=O)c(OC)c1 ZINC000028011967 563054871 /nfs/dbraw/zinc/05/48/71/563054871.db2.gz VIZHESGWFDHHLW-FASCGKMHSA-N 0 2 470.478 0.772 1 0 JCAFLN COc1ccc(S(=O)(=O)[N-]n2ccc(C)c(CC(=O)NCc3ccc(N)[nH+]c3)c2=O)c(OC)c1 ZINC000029040408 563091437 /nfs/dbraw/zinc/09/14/37/563091437.db2.gz ANXXKRLPOSOPIZ-UHFFFAOYSA-N 0 2 487.538 0.942 1 0 JCAFLN CN(Cc1ccc(C(=O)NC(=O)[C@H]([NH3+])CCC(=O)[O-])cc1)c1cnc2nc(N)nc(N)c2c1 ZINC000029223186 563098888 /nfs/dbraw/zinc/09/88/88/563098888.db2.gz OCUWNHFCHDFFHC-OAHLLOKOSA-N 0 2 452.475 0.274 1 0 JCAFLN COc1cc(=O)c2c(O)c(OC)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc-2c1 ZINC000033830051 560088989 /nfs/dbraw/zinc/08/89/89/560088989.db2.gz AMYHLRMWVVIQBZ-BPAZWDACSA-N 0 2 476.434 0.362 1 0 biogenic,in-vitro JCAFLN NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)s1 ZINC000034717871 563114895 /nfs/dbraw/zinc/11/48/95/563114895.db2.gz UZRQKIJPXLTOGR-UHFFFAOYSA-N 0 2 496.643 0.664 1 0 JCAFLN COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(=O)c-3c2O)cc1 ZINC000038911355 560081748 /nfs/dbraw/zinc/08/17/48/560081748.db2.gz XKNZYDKRYPYTHS-IJLXDYNCSA-N 0 2 476.434 0.362 1 0 biogenic,in-vitro JCAFLN CC[S@@](=O)CCc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O ZINC000040639471 563147204 /nfs/dbraw/zinc/14/72/04/563147204.db2.gz XJHAUNYTMPFWPS-YTTGMZPUSA-N 0 2 457.512 0.112 1 0 JCAFLN CC[S@](=O)CCc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O ZINC000040639473 563147195 /nfs/dbraw/zinc/14/71/95/563147195.db2.gz XJHAUNYTMPFWPS-JGCGQSQUSA-N 0 2 457.512 0.112 1 0 JCAFLN Cc1nc(NS(=O)(=O)c2ccc3ccccc3c2)sc1C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000040977170 563162260 /nfs/dbraw/zinc/16/22/60/563162260.db2.gz VNUNIVNDTVIKLA-HHUCQEJWSA-N 0 2 480.564 0.790 1 0 JCAFLN Cc1nc(C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c(C)o1 ZINC000049046358 563199449 /nfs/dbraw/zinc/19/94/49/563199449.db2.gz QEATTYPTCYXVEY-ROUUACIJSA-N 0 2 482.497 0.284 1 0 JCAFLN Cc1nc(C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c(C)o1 ZINC000049046358 563199448 /nfs/dbraw/zinc/19/94/48/563199448.db2.gz QEATTYPTCYXVEY-ROUUACIJSA-N 0 2 482.497 0.284 1 0 JCAFLN O=c1c2c(cc3occ(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c(O)c1-3)OCO2 ZINC000095912367 560057269 /nfs/dbraw/zinc/05/72/69/560057269.db2.gz SWSLNGRJTHYWLO-UDEBZQQRSA-N 0 2 460.391 0.073 1 0 biogenic,in-vitro JCAFLN CC(=O)O[C@@H]1[C@@H](CO)O[C@H](Oc2c(=O)c3c(O)cc(O)cc3oc2-c2ccc(O)cc2)[C@H]1O ZINC000095912571 291433334 /nfs/dbraw/zinc/43/33/34/291433334.db2.gz LAVPYPMOBSOJLD-SNDIGXPUSA-N 0 2 460.391 0.965 1 0 biogenic,in-vitro JCAFLN CC(=O)OC[C@H]1O[C@H](Oc2c(=O)c3c(O)cc(O)cc3oc2-c2ccc(O)cc2)[C@@H](O)[C@@H]1O ZINC000095912572 560057043 /nfs/dbraw/zinc/05/70/43/560057043.db2.gz XRBZTOWOCGDQLT-HQRIKFMLSA-N 0 2 460.391 0.965 1 0 biogenic,in-vitro JCAFLN O=C(C=Cc1ccccc1)O[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1cc(O)c2c(=O)ccoc2c1 ZINC000095912880 560056934 /nfs/dbraw/zinc/05/69/34/560056934.db2.gz ZALWQDMGCOQFHV-CBDNWSALSA-N 0 2 470.430 0.942 1 0 biogenic,in-vitro JCAFLN O=C([O-])c1ccc(C[N@H+]2C[C@H](n3cnc4c3ncnc4N3CCOCC3)O[C@H](CO)C2)cc1 ZINC000061902320 563209966 /nfs/dbraw/zinc/20/99/66/563209966.db2.gz MWTQIIMPLACKCX-ZWKOTPCHSA-N 0 2 454.487 0.753 3 0 JCAFLN O=C([O-])c1ccc(C[N@@H+]2C[C@H](n3cnc4c3ncnc4N3CCOCC3)O[C@H](CO)C2)cc1 ZINC000061902320 563209965 /nfs/dbraw/zinc/20/99/65/563209965.db2.gz MWTQIIMPLACKCX-ZWKOTPCHSA-N 0 2 454.487 0.753 3 0 JCAFLN