smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)cc1)O[C@@H](C1CCCCC1)C2 ZINC000072136676 205308605 /nfs/dbraw/zinc/30/86/05/205308605.db2.gz LWQXCNBRBXZHDG-NVXWUHKLSA-N -1 1 376.909 4.697 3 0 GJAFMM CC(C)CC(=O)c1c([O-])c2c(c(C=O)c1O)O[C@]1(C)C=C[C@H](C(C)C)C[C@@H]1C2 ZINC000015210059 574413879 /nfs/dbraw/zinc/41/38/79/574413879.db2.gz YGCRQAOHADEOEC-JIQFQSSQSA-N -1 1 386.488 4.681 1 0 endogenous,in-man GJAFMM CC(C)CC(=O)c1c([O-])c2c(c(C=O)c1O)O[C@@]1(CC2)CC[C@H]2C[C@@H]1C2(C)C ZINC000015209942 210154470 /nfs/dbraw/zinc/15/44/70/210154470.db2.gz XREJXBXJCWWRFP-OLJPZDALSA-N -1 1 386.488 4.659 1 0 GJAFMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)c1 ZINC000002468015 209367002 /nfs/dbraw/zinc/36/70/02/209367002.db2.gz MZNUUGFCDDTHCF-UHFFFAOYSA-N -1 1 377.469 4.648 1 0 GJAFMM O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccc(Cl)cc1)O[C@@H](CCc1ccccc1)C2 ZINC000072137941 205308824 /nfs/dbraw/zinc/30/88/24/205308824.db2.gz JZOAYDGYVCARNX-LPHOPBHVSA-N -1 1 398.915 4.749 3 0 GJAFMM O=c1[nH][n-]c2c1[C@@H](c1cccc(C(F)(F)F)c1)O[C@@H](CCc1ccccc1)C2 ZINC000095571320 211278356 /nfs/dbraw/zinc/27/83/56/211278356.db2.gz QRBDDBXSPJKSNP-QFBILLFUSA-N -1 1 388.389 4.798 3 0 GJAFMM O=C([O-])C[C@@H](Cc1nc2ccc(Br)cc2[nH]1)c1ccc(Cl)cc1 ZINC000072118569 211070453 /nfs/dbraw/zinc/07/04/53/211070453.db2.gz UWFPISYSLLZSEX-LLVKDONJSA-N -1 1 393.668 4.780 1 0 GJAFMM O=C(Nc1ccc(F)cc1)c1cc2ccc([O-])cc2o/c1=N\c1ccccc1F ZINC000001658206 209335896 /nfs/dbraw/zinc/33/58/96/209335896.db2.gz VCLLPSXBRNMLCE-ROMGYVFFSA-N -1 1 392.361 4.901 1 0 GJAFMM CC(C)CC(=O)c1c([O-])c2c(c(C=O)c1O)O[C@]1(CC2)[C@@H]2CC[C@@H](C2)C1(C)C ZINC000072110229 205305789 /nfs/dbraw/zinc/30/57/89/205305789.db2.gz YMCJQNHXDMPEOV-QUVIJQCPSA-N -1 1 386.488 4.659 1 0 GJAFMM CCc1cccc([N-]S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)c1 ZINC000002468062 209366100 /nfs/dbraw/zinc/36/61/00/209366100.db2.gz CYGSUDHVZPUQPI-UHFFFAOYSA-N -1 1 377.469 4.593 1 0 GJAFMM COc1ccc2c(c1)[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1CCCC[C@]21c1ccccc1 ZINC000066138383 211002272 /nfs/dbraw/zinc/00/22/72/211002272.db2.gz DQDOEWOKFVJWQZ-ZJOUEHCJSA-N -1 1 389.417 4.905 1 0 GJAFMM CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(C(=O)[O-])cc2)oc1=O ZINC000036124589 205006992 /nfs/dbraw/zinc/00/69/92/205006992.db2.gz LEGUEXHJORLUKZ-UHFFFAOYSA-N -1 1 382.437 4.985 1 0 GJAFMM COc1ccc2c(c1)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1CCCC[C@@]21c1ccccc1 ZINC000036381918 205015392 /nfs/dbraw/zinc/01/53/92/205015392.db2.gz DQDOEWOKFVJWQZ-QKNQBKEWSA-N -1 1 389.417 4.905 1 0 GJAFMM CC(C)CC(=O)c1c([O-])c2c(c(C=O)c1O)O[C@@]1(C)C=C[C@H](C(C)C)C[C@@H]1C2 ZINC000085758725 574416767 /nfs/dbraw/zinc/41/67/67/574416767.db2.gz YGCRQAOHADEOEC-AQKDONEWSA-N -1 1 386.488 4.681 1 0 endogenous,in-man GJAFMM COc1cc(C=C2SC(=O)[N-]C2=O)ccc1Oc1ccccc1C(F)(F)F ZINC000066066337 211000098 /nfs/dbraw/zinc/00/00/98/211000098.db2.gz DTWGKFUSEYNFHI-DHDCSXOGSA-N -1 1 395.358 4.830 1 0 GJAFMM Nc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[n-]n5)cc43)cc2)cc1 ZINC000040949378 205075125 /nfs/dbraw/zinc/07/51/25/205075125.db2.gz GIGAGIKYXUSDHJ-UHFFFAOYSA-N -1 1 386.440 4.518 1 0 GJAFMM O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)cc1)O[C@H](C1CCCCC1)C2 ZINC000072136678 211073550 /nfs/dbraw/zinc/07/35/50/211073550.db2.gz LWQXCNBRBXZHDG-DOTOQJQBSA-N -1 1 376.909 4.697 3 0 GJAFMM O=c1cc(N2CCOCC2)c(-c2ccccc2)c2oc(-c3ccccc3)cc([O-])c1-2 ZINC000101571466 136189722 /nfs/dbraw/zinc/18/97/22/136189722.db2.gz CXILKGKCFULRQK-UHFFFAOYSA-N -1 1 399.446 4.669 1 0 GJAFMM O=C(CCc1ccccc1)Nc1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682496 204504469 /nfs/dbraw/zinc/50/44/69/204504469.db2.gz NHSUVLWGODSHJS-UHFFFAOYSA-N -1 1 391.311 4.570 1 0 GJAFMM COc1ccc2c(c1)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1CCCC[C@]21c1ccccc1 ZINC000036381913 205015506 /nfs/dbraw/zinc/01/55/06/205015506.db2.gz DQDOEWOKFVJWQZ-ZVDOUQERSA-N -1 1 389.417 4.905 3 0 GJAFMM O=C([O-])C[C@H](Cc1nc2ccc(Br)cc2[nH]1)c1ccc(Cl)cc1 ZINC000072118568 211070233 /nfs/dbraw/zinc/07/02/33/211070233.db2.gz UWFPISYSLLZSEX-NSHDSACASA-N -1 1 393.668 4.780 1 0 GJAFMM O=C(Nc1cccc(F)c1)c1cc2ccc([O-])cc2o/c1=N\c1cccc(F)c1 ZINC000073417753 222271384 /nfs/dbraw/zinc/27/13/84/222271384.db2.gz KVKGQEJNCSMXBA-ROMGYVFFSA-N -1 1 392.361 4.901 1 0 GJAFMM COc1c(Cl)c(=O)c2c([O-])c(-c3ccc(O)c(Cl)c3)coc-2c1Cl ZINC000013451751 291141221 /nfs/dbraw/zinc/14/12/21/291141221.db2.gz REXBVZLBTQFFQZ-UHFFFAOYSA-N -1 1 387.602 4.840 1 0 biogenic,in-vitro GJAFMM Cc1ccc([N-]S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1C ZINC000002468035 209366267 /nfs/dbraw/zinc/36/62/67/209366267.db2.gz BKGFEAWZJDEMNA-UHFFFAOYSA-N -1 1 377.469 4.648 1 0 GJAFMM CCc1c(=O)[n-]c(=S)n(OCC2CCCCC2)c1Sc1ccccc1 ZINC000098082387 205600517 /nfs/dbraw/zinc/60/05/17/205600517.db2.gz QKILYNZGKBXZFV-UHFFFAOYSA-N -1 1 376.547 4.628 1 0 GJAFMM Cc1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[n-]c2-c2ccccc2)cc1 ZINC000040505674 205068064 /nfs/dbraw/zinc/06/80/64/205068064.db2.gz LONYDALCDOWBFK-UHFFFAOYSA-N -1 1 398.381 4.684 1 0 GJAFMM CCCCC[C@H](c1cc(Br)c(O)cc1[O-])c1ccc(O)cc1O ZINC000073195752 205354818 /nfs/dbraw/zinc/35/48/18/205354818.db2.gz QEZDOEXLTZNSKA-LBPRGKRZSA-N -1 1 381.266 4.984 1 0 GJAFMM CCS(=O)(=O)c1ccc2nc(Oc3cccc(-c4ccccc4)c3)[n-]c2c1 ZINC000095594622 211280517 /nfs/dbraw/zinc/28/05/17/211280517.db2.gz UJRYNKYFFYGXPW-UHFFFAOYSA-N -1 1 378.453 4.816 1 0 GJAFMM CCS(=O)(=O)c1ccc2[n-]c(Oc3cccc(-c4ccccc4)c3)nc2c1 ZINC000095594622 211280520 /nfs/dbraw/zinc/28/05/20/211280520.db2.gz UJRYNKYFFYGXPW-UHFFFAOYSA-N -1 1 378.453 4.816 1 0 GJAFMM CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(C(=O)[O-])c2)oc1=O ZINC000036124573 205007518 /nfs/dbraw/zinc/00/75/18/205007518.db2.gz IXAMQLRUTWOTON-UHFFFAOYSA-N -1 1 382.437 4.985 1 0 GJAFMM CC(C)CC(=O)c1c([O-])c2c(c(C=O)c1O)O[C@]1(C)C=C[C@@H](C(C)C)C[C@H]1C2 ZINC000015210061 574413876 /nfs/dbraw/zinc/41/38/76/574413876.db2.gz YGCRQAOHADEOEC-HUYGQZFBSA-N -1 1 386.488 4.681 1 0 endogenous,in-man GJAFMM O=C1[N-]C(=O)C(=Cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)S1 ZINC000045289139 205094354 /nfs/dbraw/zinc/09/43/54/205094354.db2.gz YVGNQVANRQOCKL-DHDCSXOGSA-N -1 1 379.359 4.608 1 0 GJAFMM Cn1cc(-c2[nH]c(=S)[n-]c(=O)c2-c2cn(C)c3ccccc23)c2ccccc21 ZINC000084687104 211171991 /nfs/dbraw/zinc/17/19/91/211171991.db2.gz GJFNJUVXGWIPEB-UHFFFAOYSA-N -1 1 386.480 4.750 1 0 GJAFMM CC(C)CC(=O)c1c([O-])c2c(c(C=O)c1O)O[C@]1(C)C=C[C@@H](C(C)C)C[C@@H]1C2 ZINC000015210063 210153568 /nfs/dbraw/zinc/15/35/68/210153568.db2.gz YGCRQAOHADEOEC-GGOJBBCOSA-N -1 1 386.488 4.681 1 0 endogenous,in-man GJAFMM O=C(c1ccccc1)c1cccc(-c2c([O-])[nH]c3cc(Cl)ccc3c2=O)c1 ZINC000013775717 210090713 /nfs/dbraw/zinc/09/07/13/210090713.db2.gz MTQNMNSMPBPUBB-UHFFFAOYSA-N -1 1 375.811 4.785 1 0 GJAFMM CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccccn1)C1=C(CC(C)(C)CC1=O)N2 ZINC000100638191 211388888 /nfs/dbraw/zinc/38/88/88/211388888.db2.gz YMXNGNZZYVHODW-HNNXBMFYSA-N -1 1 382.489 4.539 1 0 GJAFMM Cc1cc2c(cc1-n1c(N)nc3cc(C(=O)[O-])ccc31)C(C)(C)CCC2(C)C ZINC000095592838 211279965 /nfs/dbraw/zinc/27/99/65/211279965.db2.gz WWFKXOHNVWKPRM-UHFFFAOYSA-N -1 1 377.488 4.963 1 0 GJAFMM O=c1[nH][n-]c2c1[C@H](c1cccc(C(F)(F)F)c1)O[C@@H](CCc1ccccc1)C2 ZINC000095571318 222356022 /nfs/dbraw/zinc/35/60/22/222356022.db2.gz QRBDDBXSPJKSNP-LPHOPBHVSA-N -1 1 388.389 4.798 3 0 GJAFMM Cc1cc(OC[P@](=O)([O-])O)cc(C)c1Cc1ccc(O)c(-c2ccccc2)c1 ZINC000045495210 581093011 /nfs/dbraw/zinc/09/30/11/581093011.db2.gz GDGHGXAILIZPNP-UHFFFAOYSA-N -1 1 398.395 4.781 1 0 GJAFMM CCc1c(=O)[n-]c(=S)n(COCCc2ccccc2)c1Sc1ccccc1 ZINC000013775986 206296684 /nfs/dbraw/zinc/29/66/84/206296684.db2.gz MZJWOKFMVOMROJ-UHFFFAOYSA-N -1 1 398.553 4.836 1 0 GJAFMM [O-]c1cc2c(cc1Cl)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2 ZINC000029123507 207356547 /nfs/dbraw/zinc/35/65/47/207356547.db2.gz YSZHZNPNIJAMCK-UHFFFAOYSA-N -1 1 395.355 4.564 1 0 GJAFMM CCCCCCOc1cc(=O)c2c([O-])cc(-c3ccc4c(c3)OCCO4)oc-2c1 ZINC000096273314 208301308 /nfs/dbraw/zinc/30/13/08/208301308.db2.gz DYKMXTWELNAWLX-UHFFFAOYSA-N -1 1 396.439 4.896 1 0 GJAFMM CCCCCCOc1cc([O-])c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1 ZINC000096273314 208301314 /nfs/dbraw/zinc/30/13/14/208301314.db2.gz DYKMXTWELNAWLX-UHFFFAOYSA-N -1 1 396.439 4.896 1 0 GJAFMM CCCC/C(=C\c1c[nH+]c(CCCC)n1Cc1ccc(C(=O)[O-])cc1)C(=O)[O-] ZINC000013831928 221291918 /nfs/dbraw/zinc/29/19/18/221291918.db2.gz MARKCDNHDLIMBS-QGOAFFKASA-N -1 1 384.476 4.630 1 0 GJAFMM O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccc(Cl)cc1)O[C@H](CCc1ccccc1)C2 ZINC000072137940 222210607 /nfs/dbraw/zinc/21/06/07/222210607.db2.gz JZOAYDGYVCARNX-APWZRJJASA-N -1 1 398.915 4.749 3 0 GJAFMM O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccc(Cl)cc1)O[C@H](C1CCCCC1)C2 ZINC000072136679 222211378 /nfs/dbraw/zinc/21/13/78/222211378.db2.gz LWQXCNBRBXZHDG-RDJZCZTQSA-N -1 1 376.909 4.697 3 0 GJAFMM [O-]c1ccc2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2 ZINC000029123501 207355961 /nfs/dbraw/zinc/35/59/61/207355961.db2.gz VUFYKMKXVAVAGV-UHFFFAOYSA-N -1 1 395.355 4.564 1 0 GJAFMM O=c1[n-]c(SCc2ccc(Cl)cc2)nc2c1[C@@H](Cc1ccccc1)CC2 ZINC000073158865 208033581 /nfs/dbraw/zinc/03/35/81/208033581.db2.gz SCPZKKACZBRJQN-MRXNPFEDSA-N -1 1 382.916 4.988 1 0 GJAFMM CC(C)CC(=O)c1c([O-])c2c(c(C=O)c1O)O[C@]1(C)C=C[C@H](C(C)C)C[C@H]1C2 ZINC000015210057 574413868 /nfs/dbraw/zinc/41/38/68/574413868.db2.gz YGCRQAOHADEOEC-XAPDGSRCSA-N -1 1 386.488 4.681 1 0 endogenous,in-man GJAFMM O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1S(=O)(=O)c1cc(F)ccc1[N-]2 ZINC000100796296 208380102 /nfs/dbraw/zinc/38/01/02/208380102.db2.gz BIECQVKNKYITLA-LLVKDONJSA-N -1 1 377.824 4.686 1 0 GJAFMM Cc1ccc(C)c(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)[O-])c1 ZINC000013589562 221275323 /nfs/dbraw/zinc/27/53/23/221275323.db2.gz RNJSJPFDMYEHPI-UHFFFAOYSA-N -1 1 387.482 4.531 1 0 GJAFMM O=C(Nc1ccccc1F)c1cc2ccc([O-])cc2o/c1=N\c1ccccc1F ZINC000073407300 222271403 /nfs/dbraw/zinc/27/14/03/222271403.db2.gz SQNRYFRSPCYXID-ROMGYVFFSA-N -1 1 392.361 4.901 1 0 GJAFMM CCc1c(=O)[n-]c(=S)n(OCc2ccccc2)c1Sc1cc(C)cc(C)c1 ZINC000103186239 222491555 /nfs/dbraw/zinc/49/15/55/222491555.db2.gz JTYGDRLANYQPQF-UHFFFAOYSA-N -1 1 398.553 4.865 1 0 GJAFMM C=Cc1cccc2c1N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1c1ccccc1O2 ZINC000029037497 581094397 /nfs/dbraw/zinc/09/43/97/581094397.db2.gz DHOSQFBEVXHREC-HNAYVOBHSA-N -1 1 388.389 4.824 1 0 GJAFMM CC(C)CCc1c(Oc2cc(=O)oc3cc([O-])ccc23)ccc2ccc(=O)oc21 ZINC000064549709 222074356 /nfs/dbraw/zinc/07/43/56/222074356.db2.gz OULSCPFVHNKSPK-UHFFFAOYSA-N -1 1 392.407 4.986 1 0 GJAFMM CCCCN(C(=O)C(C)C)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682553 206989549 /nfs/dbraw/zinc/98/95/49/206989549.db2.gz ZNYFZRNKJSFVOR-UHFFFAOYSA-N -1 1 385.348 4.788 1 0 GJAFMM O=[P@@]([O-])(O)[C@H](c1cccc2ccccc21)[C@@H](O)c1ccc2ccccc2c1 ZINC000027876650 207332288 /nfs/dbraw/zinc/33/22/88/207332288.db2.gz YEJKGNXDZNPHHC-FCHUYYIVSA-N -1 1 378.364 4.945 1 0 GJAFMM O=C(Nc1nccs1)c1c(=O)c2cccc(C(F)(F)F)c2[n-]c1C(F)F ZINC000029235569 207357533 /nfs/dbraw/zinc/35/75/33/207357533.db2.gz ILYWGSKIPCIJLG-UHFFFAOYSA-N -1 1 389.305 4.606 1 0 GJAFMM O=c1[n-]c(SCc2ccc(Cl)cc2)nc2c1[C@H](Cc1ccccc1)CC2 ZINC000073158860 222266746 /nfs/dbraw/zinc/26/67/46/222266746.db2.gz SCPZKKACZBRJQN-INIZCTEOSA-N -1 1 382.916 4.988 1 0 GJAFMM O=c1[nH][n-]c2c1[C@@H](c1cccc(C(F)(F)F)c1)O[C@H](CCc1ccccc1)C2 ZINC000095571319 208234034 /nfs/dbraw/zinc/23/40/34/208234034.db2.gz QRBDDBXSPJKSNP-VQIMIIECSA-N -1 1 388.389 4.798 3 0 GJAFMM CN(C)c1ccc(-c2nc(-c3n[n-]c(=S)[nH]3)cc3c4ccccc4[nH]c32)cc1 ZINC000040847043 221932361 /nfs/dbraw/zinc/93/23/61/221932361.db2.gz NOCPNYDIQVEXGA-UHFFFAOYSA-N -1 1 386.484 4.897 1 0 GJAFMM CN(C)c1ccc(-c2nc(-c3n[nH]c(=S)[n-]3)cc3c4ccccc4[nH]c32)cc1 ZINC000040847043 221932365 /nfs/dbraw/zinc/93/23/65/221932365.db2.gz NOCPNYDIQVEXGA-UHFFFAOYSA-N -1 1 386.484 4.897 1 0 GJAFMM CC(C)=CCc1c(O)cccc1C(=O)c1c([O-])cc(O)c2c1OC(C)(C)C=C2 ZINC000013411966 560216571 /nfs/dbraw/zinc/21/65/71/560216571.db2.gz SUXKBSUPVSIJAI-UHFFFAOYSA-N -1 1 380.440 4.727 1 0 biogenic,in-vitro GJAFMM O=C(Nc1cccc(F)c1)c1cc2ccc([O-])cc2o/c1=N\c1ccccc1F ZINC000001658205 206388738 /nfs/dbraw/zinc/38/87/38/206388738.db2.gz BDJZSFKHCQEFIO-ROMGYVFFSA-N -1 1 392.361 4.901 1 0 GJAFMM O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)cc1)O[C@@H](CCc1ccccc1)C2 ZINC000072137943 222211006 /nfs/dbraw/zinc/21/10/06/222211006.db2.gz JZOAYDGYVCARNX-QFBILLFUSA-N -1 1 398.915 4.749 3 0 GJAFMM O=C(Nc1ccccc1F)c1cc2ccc([O-])cc2o/c1=N\c1cccc(F)c1 ZINC000073257539 222269161 /nfs/dbraw/zinc/26/91/61/222269161.db2.gz SXENSPNEYWGLLZ-LVWGJNHUSA-N -1 1 392.361 4.901 1 0 GJAFMM CCS(=O)(=O)c1ccc2nc(Oc3ccc(-c4ccccc4)cc3)[n-]c2c1 ZINC000095598233 222358166 /nfs/dbraw/zinc/35/81/66/222358166.db2.gz ZCCCQZPSUNQXAK-UHFFFAOYSA-N -1 1 378.453 4.816 1 0 GJAFMM CCS(=O)(=O)c1ccc2[n-]c(Oc3ccc(-c4ccccc4)cc3)nc2c1 ZINC000095598233 222358169 /nfs/dbraw/zinc/35/81/69/222358169.db2.gz ZCCCQZPSUNQXAK-UHFFFAOYSA-N -1 1 378.453 4.816 1 0 GJAFMM Cc1c(C)n(CCOc2ccc(C=C3SC(=O)[N-]C3=O)cc2)c2ccccc12 ZINC000029344348 207361299 /nfs/dbraw/zinc/36/12/99/207361299.db2.gz LRTLFCHNROCCNC-MOSHPQCFSA-N -1 1 392.480 4.661 1 0 GJAFMM CCC(=O)c1c([O-])c2c(-c3ccccc3)cc(=O)oc2c2c1OC(C)(C)CC2 ZINC000013460910 206262069 /nfs/dbraw/zinc/26/20/69/206262069.db2.gz SXMWAVZXRLTFTM-UHFFFAOYSA-N -1 1 378.424 4.862 1 0 GJAFMM O=c1cc(OCc2ccc(Cl)nc2)cc2oc(-c3ccccc3)cc([O-])c1-2 ZINC000053296589 222008901 /nfs/dbraw/zinc/00/89/01/222008901.db2.gz DJPYQBQSEJWOGU-UHFFFAOYSA-N -1 1 379.799 4.793 1 0 GJAFMM O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(Cl)nc3)cc([O-])c12 ZINC000053296589 222008904 /nfs/dbraw/zinc/00/89/04/222008904.db2.gz DJPYQBQSEJWOGU-UHFFFAOYSA-N -1 1 379.799 4.793 1 0 GJAFMM O=C([O-])c1c[nH]c2cc(OCc3ccc(Oc4ccccc4)cc3)ccc2c1=O ZINC000027705153 207329956 /nfs/dbraw/zinc/32/99/56/207329956.db2.gz SDIVVNRSNGMAEE-UHFFFAOYSA-N -1 1 387.391 4.598 1 0 GJAFMM O=C(O)c1c[n-]c2cc(OCc3ccc(Oc4ccccc4)cc3)ccc2c1=O ZINC000027705153 207329960 /nfs/dbraw/zinc/32/99/60/207329960.db2.gz SDIVVNRSNGMAEE-UHFFFAOYSA-N -1 1 387.391 4.598 1 0 GJAFMM CCCCCC[C@]1(c2ccc(-c3ccccc3)cc2)C(=O)[N-]C(=S)NC1=O ZINC000028085879 207335193 /nfs/dbraw/zinc/33/51/93/207335193.db2.gz RHCPIVUQTCESEP-UHFFFAOYSA-N -1 1 380.513 4.933 1 0 GJAFMM CCCCCC[C@@]1(c2ccc(-c3ccccc3)cc2)C(=O)[N-]C(=S)NC1=O ZINC000028085879 207335197 /nfs/dbraw/zinc/33/51/97/207335197.db2.gz RHCPIVUQTCESEP-UHFFFAOYSA-N -1 1 380.513 4.933 1 0 GJAFMM O=C1[N-]C(=O)C(=Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)S1 ZINC000084727485 208098152 /nfs/dbraw/zinc/09/81/52/208098152.db2.gz NHGKYFOEQKNXOM-YVLHZVERSA-N -1 1 394.477 4.713 1 0 GJAFMM O=c1[n-]c(=S)[nH]c2c1[C@H](CCc1cccc(Cl)c1)O[C@H](C1CCCC1)C2 ZINC000095567675 208234084 /nfs/dbraw/zinc/23/40/84/208234084.db2.gz WIMLDUUEOZCDHR-IRXDYDNUSA-N -1 1 390.936 4.891 3 0 GJAFMM CC(C)CC(=O)c1c([O-])c2c(c(C=O)c1O)O[C@@]1(C)C=C[C@@H](C(C)C)C[C@@H]1C2 ZINC000085758727 574416774 /nfs/dbraw/zinc/41/67/74/574416774.db2.gz YGCRQAOHADEOEC-WBPRFABPSA-N -1 1 386.488 4.681 1 0 endogenous,in-man GJAFMM [O-]c1ccc2c(c1Cl)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2 ZINC000029123447 221689009 /nfs/dbraw/zinc/68/90/09/221689009.db2.gz BMMMHZLATHHXLD-UHFFFAOYSA-N -1 1 395.355 4.564 1 0 GJAFMM