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-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2Cl)ccc1F ZINC000013367160 206300872 /nfs/dbraw/zinc/30/08/72/206300872.db2.gz GLZATRBHOYAOMH-UHFFFAOYSA-N -2 3 364.181 3.632 40 0 FHABHL O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2Cl)ccc1F ZINC000013367379 206300938 /nfs/dbraw/zinc/30/09/38/206300938.db2.gz YEYQGBXEUQGDPU-UHFFFAOYSA-N -2 3 364.181 3.632 40 0 FHABHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NC1CCCC1 ZINC000217637173 206364295 /nfs/dbraw/zinc/36/42/95/206364295.db2.gz JPLXCWANOHPTBB-UHFFFAOYSA-N -2 3 360.435 3.540 40 0 FHABHL O=C([O-])c1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)ccc1F ZINC000030321086 571061590 /nfs/dbraw/zinc/06/15/90/571061590.db2.gz LPCSYHJPLLVQJW-UHFFFAOYSA-N -2 3 364.181 3.632 40 0 FHABHL CC(C)=CCc1c([O-])cc2oc(-c3ccc(O)cc3[O-])cc(=O)c2c1[O-] ZINC000001658458 204016875 /nfs/dbraw/zinc/01/68/75/204016875.db2.gz YWUVFGZTDLJVCR-UHFFFAOYSA-N -3 3 354.358 3.791 40 0 endogenous,in-man FHABHL CCn1c(C)c(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)c2ccccc21 ZINC000014134629 570844303 /nfs/dbraw/zinc/84/43/03/570844303.db2.gz RLIRUPHKWALNER-UHFFFAOYSA-N -2 3 365.437 3.624 40 0 FHABHL Cc1oc2ccc([N-]S(=O)(=O)c3ccc(C)cc3C)cc2c1C(=O)[O-] ZINC000004660893 204153019 /nfs/dbraw/zinc/15/30/19/204153019.db2.gz FSHWCROCQKCHCS-UHFFFAOYSA-N -2 3 359.403 3.857 40 0 FHABHL Cc1ccc(S(=O)(=O)[N-]c2c(Cl)cc(Cl)cc2C(=O)[O-])cc1 ZINC000003148989 206232233 /nfs/dbraw/zinc/23/22/33/206232233.db2.gz VYMBCAYDTZQHFG-UHFFFAOYSA-N -2 3 360.218 3.801 40 0 FHABHL CCC[C@@H](C)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C(=O)[O-] ZINC000217639684 206364638 /nfs/dbraw/zinc/36/46/38/206364638.db2.gz RDFVIUJNUXZLKY-CYBMUJFWSA-N -2 3 362.451 3.786 40 0 FHABHL CCCc1nc(SC(=Cc2c(C)n(C)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000007342361 571298681 /nfs/dbraw/zinc/29/86/81/571298681.db2.gz ZWZMREFEPYDYHD-GDNBJRDFSA-N -2 3 356.451 3.775 40 0 FHABHL FC(F)(F)c1ccc(C([N-]c2nncs2)[N-]c2nncs2)cc1 ZINC000001608261 204014016 /nfs/dbraw/zinc/01/40/16/204014016.db2.gz YXWVPBUADBGOKX-UHFFFAOYSA-N -2 3 358.374 3.631 40 0 FHABHL CCCCC[C@H](O)C=C[C@H]1C([O-])=CC(=O)[C@@H]1CCCCCCC(=O)[O-] ZINC000299888472 571203913 /nfs/dbraw/zinc/20/39/13/571203913.db2.gz KJWZYMMLVHIVSU-ZONHTTDCSA-N -2 3 352.471 3.683 40 0 FHABHL CCCCC[C@H](O)CC=C1C(=O)C=C([O-])[C@@H]1CCCCCCC(=O)[O-] ZINC000299888472 571203915 /nfs/dbraw/zinc/20/39/15/571203915.db2.gz KJWZYMMLVHIVSU-ZONHTTDCSA-N -2 3 352.471 3.683 40 0 FHABHL CCc1nc(SC(=Cc2ccc(C)c(Br)c2)C(=O)[O-])n[n-]1 ZINC000007342447 571298683 /nfs/dbraw/zinc/29/86/83/571298683.db2.gz WOPIHTUYHXAFSV-XFFZJAGNSA-N -2 3 368.256 3.656 40 0 FHABHL O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)cc1 ZINC000005133479 570775358 /nfs/dbraw/zinc/77/53/58/570775358.db2.gz ZZNFMIOOMQXHGZ-UHFFFAOYSA-N -2 3 374.245 3.811 40 0 FHABHL C=CCn1cc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])c2ccccc21 ZINC000007342484 571298635 /nfs/dbraw/zinc/29/86/35/571298635.db2.gz XVICSWBKURUWQK-GDNBJRDFSA-N -2 3 354.435 3.726 40 0 FHABHL CC(C)N(Cc1ccc(C(=O)[O-])o1)C(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225980427 571081443 /nfs/dbraw/zinc/08/14/43/571081443.db2.gz OUAONMICTXTISY-UHFFFAOYSA-N -2 3 361.785 3.558 40 0 FHABHL Cc1[n-]n(C(=O)Nc2ccccc2[O-])c(=O)c1Cc1ccccc1Cl ZINC000009926853 204385952 /nfs/dbraw/zinc/38/59/52/204385952.db2.gz FMBFNGKZYJWAMX-UHFFFAOYSA-N -2 3 357.797 3.927 40 0 FHABHL CCCCCNc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C(=O)[O-] ZINC000217639463 520228316 /nfs/dbraw/zinc/22/83/16/520228316.db2.gz KTHKNINRIMQSKM-UHFFFAOYSA-N -2 3 362.451 3.788 40 0 FHABHL CCc1nc(SC(=Cc2ccc(N3CCCCCC3)o2)C(=O)[O-])n[n-]1 ZINC000213409265 571307660 /nfs/dbraw/zinc/30/76/60/571307660.db2.gz GYEDDXLOYPYFHH-QBFSEMIESA-N -2 3 362.455 3.558 40 0 FHABHL CC(C)CCNc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C(=O)[O-] ZINC000217639573 568196390 /nfs/dbraw/zinc/19/63/90/568196390.db2.gz BJJHVALEBISYGF-UHFFFAOYSA-N -2 3 362.451 3.644 40 0 FHABHL CCCc1nc(SC(=Cc2ccc(Br)s2)C(=O)[O-])n[n-]1 ZINC000213383521 570847229 /nfs/dbraw/zinc/84/72/29/570847229.db2.gz FBAPQROMRATEGX-VURMDHGXSA-N -2 3 374.285 3.799 40 0 FHABHL CCCc1nc(SC(=Cc2cc(Cl)cc(Cl)c2[O-])C(=O)[O-])n[n-]1 ZINC000007342208 571298668 /nfs/dbraw/zinc/29/86/68/571298668.db2.gz OONHKGKHULDYFO-YHYXMXQVSA-N -3 3 374.249 3.987 40 0 FHABHL O=C(Nc1ccc(Cl)cc1Cl)c1c/c(=N\[O-])c2ccc([O-])cc2o1 ZINC000017214036 570870849 /nfs/dbraw/zinc/87/08/49/570870849.db2.gz IIHBAMOVYVKHJL-DEDYPNTBSA-N -2 3 365.172 3.987 40 0 FHABHL CCCCc1ccc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cc1 ZINC000007055360 571104314 /nfs/dbraw/zinc/10/43/14/571104314.db2.gz IWGOJFWMENMSNR-UHFFFAOYSA-N -2 3 351.399 3.667 40 0 FHABHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NC1CCCCC1 ZINC000217637287 568196291 /nfs/dbraw/zinc/19/62/91/568196291.db2.gz VTLLXHOJOQJGRN-UHFFFAOYSA-N -2 3 374.462 3.930 40 0 FHABHL CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(Br)c1[O-] ZINC000408608279 570581763 /nfs/dbraw/zinc/58/17/63/570581763.db2.gz LBECZGHPXNTNTG-UHFFFAOYSA-N -2 3 366.211 3.864 40 0 FHABHL C[C@]12CC[C@H]3[C@@H](CC=C4C=C(P(=O)([O-])[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000118923010 209348278 /nfs/dbraw/zinc/34/82/78/209348278.db2.gz XYAKCBSNXBLQKE-KZYORJDKSA-N -2 3 352.411 3.982 40 0 FHABHL Clc1cccc(C([N-]c2nncs2)[N-]c2nncs2)c1Cl ZINC000001612129 210361973 /nfs/dbraw/zinc/36/19/73/210361973.db2.gz KXAKISSNVONREV-UHFFFAOYSA-N -2 3 359.267 3.919 40 0 FHABHL CC(C)=CCc1c([O-])cc2occ(-c3ccc(O)cc3O)c(=O)c2c1[O-] ZINC000005854353 560109780 /nfs/dbraw/zinc/10/97/80/560109780.db2.gz MMPVAPMCVABQPS-UHFFFAOYSA-N -2 3 354.358 3.791 40 0 endogenous,in-man FHABHL CCOc1ccc(Cl)cc1C=C(Sc1n[n-]c(CC)n1)C(=O)[O-] ZINC000007342553 571298624 /nfs/dbraw/zinc/29/86/24/571298624.db2.gz QGDBEVGWDWPXPS-WQLSENKSSA-N -2 3 353.831 3.637 40 0 FHABHL CCCCCOc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1 ZINC000005940302 210084784 /nfs/dbraw/zinc/08/47/84/210084784.db2.gz HVTSBLGJSFOLEB-UHFFFAOYSA-N -2 3 363.435 3.755 40 0 FHABHL CCCc1nc(SC(=Cc2ccc(N3CCCCC3)o2)C(=O)[O-])n[n-]1 ZINC000213375544 570891306 /nfs/dbraw/zinc/89/13/06/570891306.db2.gz MZMOXZBWTSYEBQ-QBFSEMIESA-N -2 3 362.455 3.558 40 0 FHABHL O=C(Nc1ccc(Cl)cc1Cl)c1c/c(=N/[O-])c2ccc([O-])cc2o1 ZINC000104294487 222354529 /nfs/dbraw/zinc/35/45/29/222354529.db2.gz IIHBAMOVYVKHJL-MOSHPQCFSA-N -2 3 365.172 3.987 40 0 FHABHL C[C@]12CC[C@H]3[C@@H](CC=C4C=C(P(=O)([O-])[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000004897279 570612397 /nfs/dbraw/zinc/61/23/97/570612397.db2.gz XYAKCBSNXBLQKE-DYKIIFRCSA-N -2 3 352.411 3.982 40 0 FHABHL O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2Cl)cc1 ZINC000008105795 219845999 /nfs/dbraw/zinc/84/59/99/219845999.db2.gz ZGHJBFYHMBHIND-UHFFFAOYSA-N -2 3 374.245 3.811 40 0 FHABHL CCCc1nc(SC(=Cc2ccc(Br)cc2)C(=O)[O-])n[n-]1 ZINC000007342257 571298604 /nfs/dbraw/zinc/29/86/04/571298604.db2.gz ZVAHMRGQBYFHKN-FLIBITNWSA-N -2 3 368.256 3.738 40 0 FHABHL CCCc1nc(SC(=Cc2cn(CC)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000213385847 571307594 /nfs/dbraw/zinc/30/75/94/571307594.db2.gz MVYSZBHURUDFON-GDNBJRDFSA-N -2 3 356.451 3.950 40 0 FHABHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1c(Cl)cccc1Cl ZINC000409005341 570711365 /nfs/dbraw/zinc/71/13/65/570711365.db2.gz VBHNFYGMINKPDU-UHFFFAOYSA-N -2 3 353.209 3.648 40 0 FHABHL CCOc1ccc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])cc1Cl ZINC000007342521 571298676 /nfs/dbraw/zinc/29/86/76/571298676.db2.gz FCYVWDCPQFQFBI-WQLSENKSSA-N -2 3 353.831 3.637 40 0 FHABHL CCc1nc(SC(=Cc2cc(C)n(-c3ccccc3)c2C)C(=O)[O-])n[n-]1 ZINC000007342581 571298622 /nfs/dbraw/zinc/29/86/22/571298622.db2.gz BVOYQYXHMNYWPB-WJDWOHSUSA-N -2 3 368.462 3.992 40 0 FHABHL CCCCC[C@H](O)C=C[C@H]1C([O-])=CC(=O)[C@@H]1CCCCCCC(=O)[O-] ZINC000027642686 571319325 /nfs/dbraw/zinc/31/93/25/571319325.db2.gz KJWZYMMLVHIVSU-IYCNHOCDSA-N -2 3 352.471 3.683 40 0 in-vitro FHABHL CCCCC[C@H](O)CC=C1C(=O)C=C([O-])[C@@H]1CCCCCCC(=O)[O-] ZINC000027642686 571319326 /nfs/dbraw/zinc/31/93/26/571319326.db2.gz KJWZYMMLVHIVSU-IYCNHOCDSA-N -2 3 352.471 3.683 40 0 in-vitro FHABHL Clc1ccc(C([N-]c2nncs2)[N-]c2nncs2)cc1Cl ZINC000001590931 219412895 /nfs/dbraw/zinc/41/28/95/219412895.db2.gz NWNXUYYMHQONCR-UHFFFAOYSA-N -2 3 359.267 3.919 40 0 FHABHL CC(C)=CCc1ccc(Oc2c([O-])cc(C)cc2CO)c(C(=O)[O-])c1O ZINC000031159020 560090505 /nfs/dbraw/zinc/09/05/05/560090505.db2.gz CQCKOPHUTBMXHC-UHFFFAOYSA-N -2 3 358.390 3.898 40 0 biogenic,in-vitro FHABHL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(Cl)ccc1Cl ZINC000007708199 571286211 /nfs/dbraw/zinc/28/62/11/571286211.db2.gz BZLOMIRHQYEDDU-UHFFFAOYSA-N -2 3 360.218 3.801 40 0 FHABHL CCCc1nc(SC(=Cc2ccc(OC)c(Cl)c2)C(=O)[O-])n[n-]1 ZINC000007342372 571298689 /nfs/dbraw/zinc/29/86/89/571298689.db2.gz NUGLGMXFKZQYPN-XYOKQWHBSA-N -2 3 353.831 3.637 40 0 FHABHL CCc1nc(SC(=Cc2c(OC)ccc3ccccc32)C(=O)[O-])n[n-]1 ZINC000007342467 570586843 /nfs/dbraw/zinc/58/68/43/570586843.db2.gz FMKPRLILJUJDKL-GDNBJRDFSA-N -2 3 355.419 3.747 40 0 FHABHL CCCc1nc(SC(=Cc2cc(Cl)ccc2OC)C(=O)[O-])n[n-]1 ZINC000007342325 571298616 /nfs/dbraw/zinc/29/86/16/571298616.db2.gz KTINESXLVLJTFU-WQLSENKSSA-N -2 3 353.831 3.637 40 0 FHABHL CCC[C@H](C)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C(=O)[O-] ZINC000217639751 521062440 /nfs/dbraw/zinc/06/24/40/521062440.db2.gz RDFVIUJNUXZLKY-ZDUSSCGKSA-N -2 3 362.451 3.786 40 0 FHABHL CCOc1ccc(Nc2ccc3c([O-])cc(S(=O)(=O)[O-])cc3c2)cc1 ZINC000001669808 570504115 /nfs/dbraw/zinc/50/41/15/570504115.db2.gz DKRUAVGKRFGSJA-UHFFFAOYSA-N -2 3 359.403 3.934 40 0 FHABHL Clc1cccc(Cl)c1C([N-]c1nncs1)[N-]c1nncs1 ZINC000001589490 560182815 /nfs/dbraw/zinc/18/28/15/560182815.db2.gz CZPVKGRQYZJYFU-UHFFFAOYSA-N -2 3 359.267 3.919 40 0 in-vitro FHABHL