smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H]1CCCCCCCCCCNC1=O)P(=O)([O-])[O-] ZINC000003785378 562937929 /nfs/dbraw/zinc/93/79/29/562937929.db2.gz JANOCMLVAXHACE-CEXWTWQISA-N -2 3 447.557 3.030 1 0 IGAFHL C[C@](N)(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCc2cccc3ccccc32)cc1 ZINC000040404403 563101189 /nfs/dbraw/zinc/10/11/89/563101189.db2.gz PIVNGXBEHZASHC-QFIPXVFZSA-N -2 3 444.424 3.227 1 0 IGAFHL CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2[O-])c1[N-]C(=O)c1cc(CC)on1 ZINC000073221182 563170513 /nfs/dbraw/zinc/17/05/13/563170513.db2.gz HGVIRYRWXZFDIP-UHFFFAOYSA-N -2 3 428.445 3.429 1 0 IGAFHL CCCc1nc(C)c(CC(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000073278031 563171753 /nfs/dbraw/zinc/17/17/53/563171753.db2.gz YBWXRBAMLMBEIU-UHFFFAOYSA-N -2 3 444.495 3.027 1 0 IGAFHL CCCc1nc(C)c(CC(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000073278031 563171754 /nfs/dbraw/zinc/17/17/54/563171754.db2.gz YBWXRBAMLMBEIU-UHFFFAOYSA-N -2 3 444.495 3.027 1 0 IGAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nnn(C)c1C(=O)[O-] ZINC000029408380 563079685 /nfs/dbraw/zinc/07/96/85/563079685.db2.gz MSPMKRCBAZECMQ-UHFFFAOYSA-N -2 3 432.488 3.167 1 0 IGAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nnn(C)c1C(=O)[O-] ZINC000029408380 563079686 /nfs/dbraw/zinc/07/96/86/563079686.db2.gz MSPMKRCBAZECMQ-UHFFFAOYSA-N -2 3 432.488 3.167 1 0 IGAFHL O=P([O-])([O-])[C@@H](Cc1ccccc1)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000087676236 563180109 /nfs/dbraw/zinc/18/01/09/563180109.db2.gz NAOAQOAPOBTFLY-YADHBBJMSA-N -3 3 449.451 3.487 1 0 IGAFHL O=P([O-])([O-])[C@@H](Cc1ccccc1)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1 ZINC000087676236 563180110 /nfs/dbraw/zinc/18/01/10/563180110.db2.gz NAOAQOAPOBTFLY-YADHBBJMSA-N -3 3 449.451 3.487 1 0 IGAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nc(C)nnc1C(=O)[O-] ZINC000013832806 563011387 /nfs/dbraw/zinc/01/13/87/563011387.db2.gz HTAYJNQOXVXHQD-UHFFFAOYSA-N -2 3 430.472 3.142 1 0 IGAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nc(C)nnc1C(=O)[O-] ZINC000013832806 563011389 /nfs/dbraw/zinc/01/13/89/563011389.db2.gz HTAYJNQOXVXHQD-UHFFFAOYSA-N -2 3 430.472 3.142 1 0 IGAFHL CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(N3CCCC3)cc2)cc1)P(=O)([O-])[O-] ZINC000028643124 563060606 /nfs/dbraw/zinc/06/06/06/563060606.db2.gz HTKNWYDCBWYORK-HXUWFJFHSA-N -2 3 438.486 3.392 1 0 IGAFHL CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@H]1CCCCCCCCCCNC1=O)P(=O)([O-])[O-] ZINC000013890300 563013881 /nfs/dbraw/zinc/01/38/81/563013881.db2.gz JANOCMLVAXHACE-GBESFXJTSA-N -2 3 447.557 3.030 1 0 IGAFHL O=C([O-])COc1c(Br)c(Br)sc1C(=O)[N-]c1nccs1 ZINC000028886952 563068151 /nfs/dbraw/zinc/06/81/51/563068151.db2.gz CZVCTKKYRCTJRK-UHFFFAOYSA-N -2 3 442.110 3.445 1 0 IGAFHL CN(C/C=C/c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2)CCO ZINC000036178080 563091611 /nfs/dbraw/zinc/09/16/11/563091611.db2.gz JCYHJGUWBFKOMS-RMKNXTFCSA-N -2 3 444.553 3.002 1 0 IGAFHL CC(C)[C@@H](C(=O)[O-])N(C(=O)CC[C@@H](C)O)c1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026384568 563031566 /nfs/dbraw/zinc/03/15/66/563031566.db2.gz WIQNTCSSBLTCDW-VFNWGFHPSA-N -2 3 437.500 3.137 1 0 IGAFHL CC(C)[C@@H](C(=O)[O-])N(C(=O)CC[C@@H](C)O)c1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026384568 563031569 /nfs/dbraw/zinc/03/15/69/563031569.db2.gz WIQNTCSSBLTCDW-VFNWGFHPSA-N -2 3 437.500 3.137 1 0 IGAFHL Cc1nc2c(n1Cc1ccc(-n3cccc3-c3nnn[n-]3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029390941 563078976 /nfs/dbraw/zinc/07/89/76/563078976.db2.gz VVFWPAJOSJSVCX-GHRIWEEISA-N -2 3 429.484 3.405 1 0 IGAFHL Cc1nc2c(n1Cc1ccc(-n3cccc3-c3nn[n-]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029390941 563078978 /nfs/dbraw/zinc/07/89/78/563078978.db2.gz VVFWPAJOSJSVCX-GHRIWEEISA-N -2 3 429.484 3.405 1 0 IGAFHL CC(C)CCn1c2ccsc2c([O-])c(C2=NS(=O)(=O)c3cc([O-])ccc3N2)c1=O ZINC000038412642 563097663 /nfs/dbraw/zinc/09/76/63/563097663.db2.gz GHZSVFYHAVWWNO-UHFFFAOYSA-N -2 3 433.511 3.081 1 0 IGAFHL O=C([O-])C(=O)C=C([O-])c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc2c1=O ZINC000043063010 563117744 /nfs/dbraw/zinc/11/77/44/563117744.db2.gz SWTCOVTZHCWWLN-UHFFFAOYSA-N -2 3 446.228 3.178 1 0 IGAFHL O=P([O-])([O-])[C@H](Cc1ccccc1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000087676235 563180118 /nfs/dbraw/zinc/18/01/18/563180118.db2.gz NAOAQOAPOBTFLY-FCHUYYIVSA-N -3 3 449.451 3.487 1 0 IGAFHL O=P([O-])([O-])[C@H](Cc1ccccc1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1 ZINC000087676235 563180119 /nfs/dbraw/zinc/18/01/19/563180119.db2.gz NAOAQOAPOBTFLY-FCHUYYIVSA-N -3 3 449.451 3.487 1 0 IGAFHL CCCCc1ncc(C=C2C(=O)[N-]C(=O)N2CCCC)n1Cc1ccc(-c2nnn[n-]2)cc1 ZINC000036222410 563092229 /nfs/dbraw/zinc/09/22/29/563092229.db2.gz SUPLNYPFGSYKOO-UYRXBGFRSA-N -2 3 448.531 3.147 1 0 IGAFHL CCCCc1ncc(C=C2C(=O)[N-]C(=O)N2CCCC)n1Cc1ccc(-c2nn[n-]n2)cc1 ZINC000036222410 563092230 /nfs/dbraw/zinc/09/22/30/563092230.db2.gz SUPLNYPFGSYKOO-UYRXBGFRSA-N -2 3 448.531 3.147 1 0 IGAFHL CCNC(=O)c1noc(-c2cc(Cl)c([O-])cc2[O-])c1NC(=O)c1ccc(OC)cc1 ZINC000073225043 563171134 /nfs/dbraw/zinc/17/11/34/563171134.db2.gz QBSZQEVMVGSPFZ-UHFFFAOYSA-N -2 3 431.832 3.417 1 0 IGAFHL CC(C)C[C@H](C[P@](=O)([O-])[C@@H](N)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000013807155 563008507 /nfs/dbraw/zinc/00/85/07/563008507.db2.gz YLKFDKFPSCCFCF-QHAWAJNXSA-N -2 3 446.484 3.389 1 0 IGAFHL CC(C)=CCc1ccc([O-])c(C=O)c1C(=O)c1cc(C)cc(OC[C@H](O)C(C)(C)O)c1[O-] ZINC000014721443 563014955 /nfs/dbraw/zinc/01/49/55/563014955.db2.gz AXMCRMUBMNEKLN-NRFANRHFSA-N -2 3 442.508 3.469 1 0 in-vivo IGAFHL COc1ccc(Oc2ccc(F)cc2)cc1CCC[C@@H](P(=O)([O-])[O-])S(=O)(=O)[O-] ZINC000045505859 563134803 /nfs/dbraw/zinc/13/48/03/563134803.db2.gz RCEOJTHKSXBGNA-KRWDZBQOSA-N -3 3 434.378 3.341 1 0 IGAFHL CCc1nc(C(C)(C)O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013745671 563003872 /nfs/dbraw/zinc/00/38/72/563003872.db2.gz BUGMWTSCCDYOHC-UHFFFAOYSA-N -2 3 432.484 3.267 1 0 IGAFHL CCc1nc(C(C)(C)O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013745671 563003873 /nfs/dbraw/zinc/00/38/73/563003873.db2.gz BUGMWTSCCDYOHC-UHFFFAOYSA-N -2 3 432.484 3.267 1 0 IGAFHL O=c1cc(-c2ccc3c(c2)O[C@H](c2ccc(O)cc2)[C@@H](CO)O3)oc2cc([O-])cc([O-])c12 ZINC000026638383 563034304 /nfs/dbraw/zinc/03/43/04/563034304.db2.gz LGCYESMJMVCXLM-ISKFKSNPSA-N -2 3 434.400 3.450 1 0 IGAFHL O=P([O-])([O-])CN[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnnn1Cc1ccccc1 ZINC000029318476 563077717 /nfs/dbraw/zinc/07/77/17/563077717.db2.gz TZPVQFHJFOWMMZ-QFIPXVFZSA-N -2 3 449.451 3.397 1 0 IGAFHL C[C@](N)(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCCCCc2ccccc2)cc1 ZINC000040913803 563111197 /nfs/dbraw/zinc/11/11/97/563111197.db2.gz WDBMBYAFMOKUJU-NRFANRHFSA-N -2 3 436.445 3.244 1 0 IGAFHL Cc1ccc(N2OC3=C([O-])N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]3[C@@H]2c2ccc(O)cc2)cc1 ZINC000084671885 563175339 /nfs/dbraw/zinc/17/53/39/563175339.db2.gz VEEJKPSQNNEMBP-FDFHNCONSA-N -2 3 444.443 3.450 1 0 IGAFHL O=c1c(O)c(-c2ccc([O-])c(Cc3cccc(O)c3)c2)oc2cc([O-])cc(OCCO)c12 ZINC000085569426 291363941 /nfs/dbraw/zinc/36/39/41/291363941.db2.gz BNPIYPNFRULNBS-UHFFFAOYSA-N -2 3 436.416 3.244 1 0 biogenic,in-vitro IGAFHL O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1nc2ccccc2[n-]1 ZINC000013589836 562996500 /nfs/dbraw/zinc/99/65/00/562996500.db2.gz VDPOBWCVGSGQNQ-HXUWFJFHSA-N -2 3 428.448 3.241 1 0 IGAFHL CC(C)CCn1c2sccc2c([O-])c(C2=NS(=O)(=O)c3cc([O-])ccc3N2)c1=O ZINC000034271258 563085978 /nfs/dbraw/zinc/08/59/78/563085978.db2.gz CRKLSNXPPOSLRY-UHFFFAOYSA-N -2 3 433.511 3.081 1 0 IGAFHL Cc1cccc(Cl)c1CNC(=O)Nc1ccsc1-c1nc(C(=O)[O-])c([O-])c(=O)[nH]1 ZINC000003583406 562936634 /nfs/dbraw/zinc/93/66/34/562936634.db2.gz OJIOGXGREHMVEE-UHFFFAOYSA-N -2 3 434.861 3.186 1 0 IGAFHL O=C([O-])CCn1cc(Cn2ccnc2)c2cc([N-]S(=O)(=O)c3ccc(F)cc3)ccc21 ZINC000013765893 563005614 /nfs/dbraw/zinc/00/56/14/563005614.db2.gz LETDBYAQRZLVRD-UHFFFAOYSA-N -2 3 442.472 3.301 1 0 IGAFHL O=C(NCc1ccc(F)cc1)c1nc([C@H](c2ccccc2)N2CCCCC2)[n-]c(=O)c1[O-] ZINC000028642855 563060616 /nfs/dbraw/zinc/06/06/16/563060616.db2.gz CQSSVTXTBYQQIA-FQEVSTJZSA-N -2 3 436.487 3.120 1 0 IGAFHL Cc1nc(C)c2c([O-])cc(=O)n(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c2n1 ZINC000001484180 562922155 /nfs/dbraw/zinc/92/21/55/562922155.db2.gz YROKAAIPBSCMJN-UHFFFAOYSA-N -2 3 425.452 3.009 1 0 IGAFHL Cc1nc(C)c2c([O-])cc(=O)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c2n1 ZINC000001484180 562922156 /nfs/dbraw/zinc/92/21/56/562922156.db2.gz YROKAAIPBSCMJN-UHFFFAOYSA-N -2 3 425.452 3.009 1 0 IGAFHL O=C([O-])[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1nc2ccccc2[n-]1 ZINC000013589837 562996483 /nfs/dbraw/zinc/99/64/83/562996483.db2.gz VDPOBWCVGSGQNQ-FQEVSTJZSA-N -2 3 428.448 3.241 1 0 IGAFHL COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000084722551 563177903 /nfs/dbraw/zinc/17/79/03/563177903.db2.gz HCTQTECZEUHBBS-FSSWDIPSSA-N -2 3 444.443 3.445 1 0 IGAFHL CC(C)[C@@H](C(=O)[O-])N(C(=O)CC[C@H](C)O)c1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026384572 563031576 /nfs/dbraw/zinc/03/15/76/563031576.db2.gz WIQNTCSSBLTCDW-BTYIYWSLSA-N -2 3 437.500 3.137 1 0 IGAFHL CC(C)[C@@H](C(=O)[O-])N(C(=O)CC[C@H](C)O)c1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026384572 563031578 /nfs/dbraw/zinc/03/15/78/563031578.db2.gz WIQNTCSSBLTCDW-BTYIYWSLSA-N -2 3 437.500 3.137 1 0 IGAFHL O=C([O-])c1c(-c2c[nH]c(=O)[n-]c2=O)c2cc(Cl)ccc2n1Cc1ccc(F)cc1F ZINC000072179392 563166450 /nfs/dbraw/zinc/16/64/50/563166450.db2.gz LVHBJDHQEIBRCR-UHFFFAOYSA-N -2 3 431.782 3.363 1 0 IGAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1[nH]c(=O)ccc1C(=O)[O-] ZINC000013832844 563011580 /nfs/dbraw/zinc/01/15/80/563011580.db2.gz PVOFMAFFVLLKTC-UHFFFAOYSA-N -2 3 430.468 3.337 1 0 IGAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1[nH]c(=O)ccc1C(=O)[O-] ZINC000013832844 563011582 /nfs/dbraw/zinc/01/15/82/563011582.db2.gz PVOFMAFFVLLKTC-UHFFFAOYSA-N -2 3 430.468 3.337 1 0 IGAFHL O=P([O-])([O-])C(C[n+]1cccc(-c2cccc3c4ccccc4oc32)c1)P(=O)([O-])[O-] ZINC000029056961 563073509 /nfs/dbraw/zinc/07/35/09/563073509.db2.gz QKPQSRJHSXGWTB-UHFFFAOYSA-O -3 3 434.301 3.222 1 0 IGAFHL COc1c([O-])c(Cc2cc[nH]c2)c2oc(-c3ccc([O-])cc3)cc(=O)c2c1OCCCO ZINC000103533355 291357214 /nfs/dbraw/zinc/35/72/14/291357214.db2.gz JIVDLHBOKOCLSP-UHFFFAOYSA-N -2 3 436.440 3.346 1 0 biogenic,in-vitro IGAFHL Cc1ccc2ccc(C(=O)NCCCNC(=O)c3ccc4ccc(C)nc4c3[O-])c([O-])c2n1 ZINC000040878747 563109675 /nfs/dbraw/zinc/10/96/75/563109675.db2.gz YLORZWZIAPQLEK-UHFFFAOYSA-N -2 3 444.491 3.361 1 0 IGAFHL O=C(NCc1ccc(F)cc1)c1nc([C@@H](c2ccccc2)N2CCCCC2)[n-]c(=O)c1[O-] ZINC000028642857 563060593 /nfs/dbraw/zinc/06/05/93/563060593.db2.gz CQSSVTXTBYQQIA-HXUWFJFHSA-N -2 3 436.487 3.120 1 0 IGAFHL O=P([O-])([O-])C(Nc1cc(-c2ccc(OC3CCCC3)cc2)ccn1)P(=O)([O-])[O-] ZINC000084653656 563174986 /nfs/dbraw/zinc/17/49/86/563174986.db2.gz ITFGTTSYKBYZIX-UHFFFAOYSA-N -4 3 428.318 3.121 1 0 IGAFHL O=P([O-])([O-])[C@H](Cc1ccccc1)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000087676237 563180096 /nfs/dbraw/zinc/18/00/96/563180096.db2.gz NAOAQOAPOBTFLY-FGZHOGPDSA-N -3 3 449.451 3.487 1 0 IGAFHL O=P([O-])([O-])[C@H](Cc1ccccc1)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1 ZINC000087676237 563180097 /nfs/dbraw/zinc/18/00/97/563180097.db2.gz NAOAQOAPOBTFLY-FGZHOGPDSA-N -3 3 449.451 3.487 1 0 IGAFHL CCCc1nc([C@H](C)O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013745663 563003864 /nfs/dbraw/zinc/00/38/64/563003864.db2.gz XHOWFCWWVKXYFG-AWEZNQCLSA-N -2 3 432.484 3.483 1 0 IGAFHL CCCc1nc([C@H](C)O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013745663 563003865 /nfs/dbraw/zinc/00/38/65/563003865.db2.gz XHOWFCWWVKXYFG-AWEZNQCLSA-N -2 3 432.484 3.483 1 0 IGAFHL CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H]1CCCCCCCCCCNC1=O)P(=O)([O-])[O-] ZINC000003785373 562937757 /nfs/dbraw/zinc/93/77/57/562937757.db2.gz JANOCMLVAXHACE-QYZOEREBSA-N -2 3 447.557 3.030 1 0 IGAFHL O=C([O-])CCCCCCCCCCC(=O)OC[C@H]1CC[C@@H](n2cnc3c2nc[n-]c3=O)O1 ZINC000045283769 563127990 /nfs/dbraw/zinc/12/79/90/563127990.db2.gz QQSZQVOHLVGLES-SJORKVTESA-N -2 3 448.520 3.326 1 0 IGAFHL CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)CCC3)c([O-])cc1OP(=O)([O-])[O-] ZINC000059113723 563146236 /nfs/dbraw/zinc/14/62/36/563146236.db2.gz BYPDYJHVTIARDI-UHFFFAOYSA-N -3 3 431.385 3.017 1 0 IGAFHL CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2[O-])c1NC(=O)[C@@H]1CC[C@H](C(=O)[O-])C1 ZINC000073223174 563170870 /nfs/dbraw/zinc/17/08/70/563170870.db2.gz LMULWMIHUXAPGS-NEPJUHHUSA-N -2 3 445.472 3.065 1 0 IGAFHL COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)c1 ZINC000084713907 563177894 /nfs/dbraw/zinc/17/78/94/563177894.db2.gz CEGXWHBGBGQDIW-FDFHNCONSA-N -2 3 444.443 3.445 1 0 IGAFHL O=c1oc2cc([O-])ccc2c([O-])c1C(c1ccccn1)c1c([O-])c2ccc([O-])cc2oc1=O ZINC000005580954 562944170 /nfs/dbraw/zinc/94/41/70/562944170.db2.gz GOILOMCGUQUBPC-UHFFFAOYSA-N -4 3 445.383 3.297 1 0 IGAFHL O=c1oc2cc([O-])ccc2c([O-])c1C(c1ccccn1)c1c([O-])c2ccc(O)cc2oc1=O ZINC000005580954 562944172 /nfs/dbraw/zinc/94/41/72/562944172.db2.gz GOILOMCGUQUBPC-UHFFFAOYSA-N -3 3 445.383 3.297 1 0 IGAFHL COc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(C(=O)[O-])cc3)C([O-])=C2ON1c1ccccc1 ZINC000084671969 563175495 /nfs/dbraw/zinc/17/54/95/563175495.db2.gz UZQXSLFMIBBIJF-FSSWDIPSSA-N -2 3 444.443 3.445 1 0 IGAFHL COc1ccc(Oc2ccc(F)cc2)cc1CCC[C@H](P(=O)([O-])[O-])S(=O)(=O)[O-] ZINC000045505861 563134824 /nfs/dbraw/zinc/13/48/24/563134824.db2.gz RCEOJTHKSXBGNA-QGZVFWFLSA-N -3 3 434.378 3.341 1 0 IGAFHL CCCc1nc([C@@H](C)O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013745661 563003913 /nfs/dbraw/zinc/00/39/13/563003913.db2.gz XHOWFCWWVKXYFG-CQSZACIVSA-N -2 3 432.484 3.483 1 0 IGAFHL CCCc1nc([C@@H](C)O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013745661 563003915 /nfs/dbraw/zinc/00/39/15/563003915.db2.gz XHOWFCWWVKXYFG-CQSZACIVSA-N -2 3 432.484 3.483 1 0 IGAFHL CC(C)C[C@H](C[P@](=O)([O-])[C@H](N)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000013807160 563008498 /nfs/dbraw/zinc/00/84/98/563008498.db2.gz YLKFDKFPSCCFCF-HKBOAZHASA-N -2 3 446.484 3.389 1 0 IGAFHL CC(C)=CCc1ccc([O-])c(C=O)c1C(=O)c1cc(C)cc(OC[C@@H](O)C(C)(C)O)c1[O-] ZINC000014721441 563014941 /nfs/dbraw/zinc/01/49/41/563014941.db2.gz AXMCRMUBMNEKLN-OAQYLSRUSA-N -2 3 442.508 3.469 1 0 in-vivo IGAFHL O=C([O-])CN1CCSc2ccccc2CN(CC(=O)[O-])CCSc2ccccc2C1 ZINC000005843512 562945099 /nfs/dbraw/zinc/94/50/99/562945099.db2.gz ANMWFBKSYJTLMJ-UHFFFAOYSA-N -2 3 446.594 3.358 1 0 IGAFHL CCCc1nc(C(=O)[O-])c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003792193 562938037 /nfs/dbraw/zinc/93/80/37/562938037.db2.gz GSUQFFAIQCAYST-UHFFFAOYSA-N -3 3 432.440 3.127 1 0 IGAFHL CCCc1nc(C(=O)[O-])c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003792193 562938038 /nfs/dbraw/zinc/93/80/38/562938038.db2.gz GSUQFFAIQCAYST-UHFFFAOYSA-N -3 3 432.440 3.127 1 0 IGAFHL CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@H]1CCCCCCCCCCNC1=O)P(=O)([O-])[O-] ZINC000013890296 563013891 /nfs/dbraw/zinc/01/38/91/563013891.db2.gz JANOCMLVAXHACE-FHWLQOOXSA-N -2 3 447.557 3.030 1 0 IGAFHL O=c1oc2cc([O-])ccc2c([O-])c1C(c1cccnc1)c1c([O-])c2ccc([O-])cc2oc1=O ZINC000005580952 562944220 /nfs/dbraw/zinc/94/42/20/562944220.db2.gz FXBQFSDQNSBOAW-UHFFFAOYSA-N -4 3 445.383 3.297 1 0 IGAFHL O=c1oc2cc([O-])ccc2c([O-])c1C(c1cccnc1)c1c([O-])c2ccc(O)cc2oc1=O ZINC000005580952 562944222 /nfs/dbraw/zinc/94/42/22/562944222.db2.gz FXBQFSDQNSBOAW-UHFFFAOYSA-N -3 3 445.383 3.297 1 0 IGAFHL