smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1C[C@H](C)CN(C(=O)c2ccc(COc3ccc(Cl)cc3)o2)C1 ZINC000028575733 212626757 /nfs/dbraw/zinc/62/67/57/212626757.db2.gz AYPWKABUPLDOEY-KBPBESRZSA-N 0 2 347.842 4.630 50 0 EJAALN O=c1c2ccc(O)cc2oc(C(F)(F)F)c1-c1ccccc1Cl ZINC000005731330 563547606 /nfs/dbraw/zinc/54/76/06/563547606.db2.gz NVWFOLBTOQENGO-UHFFFAOYSA-N 0 2 340.684 4.838 50 0 EJAALN Cc1cc(O)cc2oc(C(F)(F)F)c(Oc3ccccc3)c(=O)c12 ZINC000005730270 563547713 /nfs/dbraw/zinc/54/77/13/563547713.db2.gz PYQVOHMOWRGDAE-UHFFFAOYSA-N 0 2 336.265 4.618 50 0 EJAALN O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)s1 ZINC000014254989 563756031 /nfs/dbraw/zinc/75/60/31/563756031.db2.gz XNDGXUNADDLORB-UHFFFAOYSA-N 0 2 342.656 4.509 50 0 EJAALN O=c1c2c3c(sc2[nH]c(=S)n1CC1CCCCC1)CCCC3 ZINC000000246460 563989372 /nfs/dbraw/zinc/98/93/72/563989372.db2.gz RPSQPECKICFOHJ-UHFFFAOYSA-N 0 2 334.510 4.580 50 0 EJAALN O=C(c1cnn(-c2ccc(Cl)cc2)c1)c1ccc2ccccc2c1O ZINC000001395041 564064689 /nfs/dbraw/zinc/06/46/89/564064689.db2.gz AAVXNQNPPFTKDA-UHFFFAOYSA-N 0 2 348.789 4.616 50 0 EJAALN CC[C@H](C)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000006651661 564095467 /nfs/dbraw/zinc/09/54/67/564095467.db2.gz RTQYZZWOCNGSSR-JTQLQIEISA-N 0 2 329.874 4.716 50 0 EJAALN O=C(O)Oc1ccccc1Oc1cc(Cl)cc(C(F)(F)F)n1 ZINC000091302213 564133071 /nfs/dbraw/zinc/13/30/71/564133071.db2.gz MZWMYPOKXZYAIF-UHFFFAOYSA-N 0 2 333.649 4.603 50 0 EJAALN CCc1cc2c(cc1O)oc(C)c(-c1nc3ccccc3s1)c2=O ZINC000004020013 210101603 /nfs/dbraw/zinc/10/16/03/210101603.db2.gz QAOFNXJEBHMTIN-UHFFFAOYSA-N 0 2 337.400 4.646 50 0 EJAALN CC(C)CCn1c(=O)c2c(-c3cccs3)csc2[nH]c1=S ZINC000006459349 210636336 /nfs/dbraw/zinc/63/63/36/210636336.db2.gz JWSABAQZQJSWGW-UHFFFAOYSA-N 0 2 336.507 4.895 50 0 EJAALN COc1ccc(Cl)cc1C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000004843122 210296350 /nfs/dbraw/zinc/29/63/50/210296350.db2.gz WPBXDQOAAWKIST-UHFFFAOYSA-N 0 2 346.597 4.613 50 0 EJAALN COc1ccc(-c2c(=O)c3ccc(O)cc3oc2-c2ccccc2)cc1 ZINC000000084909 563219721 /nfs/dbraw/zinc/21/97/21/563219721.db2.gz SWPPYAOGXZXFBI-UHFFFAOYSA-N 0 2 344.366 4.841 50 0 EJAALN O=S(=O)(Nc1ccc2oc3ccccc3c2c1)c1ccccc1F ZINC000016127615 564091356 /nfs/dbraw/zinc/09/13/56/564091356.db2.gz HBDPZJWFHLGNAF-UHFFFAOYSA-N 0 2 341.363 4.526 50 0 EJAALN CC[C@@H](C)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000006651183 564095420 /nfs/dbraw/zinc/09/54/20/564095420.db2.gz RTQYZZWOCNGSSR-SNVBAGLBSA-N 0 2 329.874 4.716 50 0 EJAALN Fc1ccc2nc(Nc3nc(-c4cccnc4)cs3)sc2c1 ZINC000004061296 564160298 /nfs/dbraw/zinc/16/02/98/564160298.db2.gz KXXFGXPDJVYTBM-UHFFFAOYSA-N 0 2 328.397 4.698 50 0 EJAALN COc1cccc2sc(Nc3nc4ccc(F)cc4s3)nc21 ZINC000004137626 210129961 /nfs/dbraw/zinc/12/99/61/210129961.db2.gz KQPOZYDSHQILAY-UHFFFAOYSA-N 0 2 331.397 4.797 50 0 EJAALN Fc1ccc2nc(Nc3nc(-c4ccncc4)cs3)sc2c1 ZINC000004061298 210110471 /nfs/dbraw/zinc/11/04/71/210110471.db2.gz BMYJGIRPBPVPJW-UHFFFAOYSA-N 0 2 328.397 4.698 50 0 EJAALN CCc1cc2c(cc1O)occ(-c1nc(-c3ccccc3)cs1)c2=O ZINC000000407919 563307375 /nfs/dbraw/zinc/30/73/75/563307375.db2.gz ZVHYUCKJXBXZFO-UHFFFAOYSA-N 0 2 349.411 4.852 50 0 EJAALN O=c1c2ccc(O)cc2oc(C(F)(F)F)c1-c1cccc(Cl)c1 ZINC000005731018 563863739 /nfs/dbraw/zinc/86/37/39/563863739.db2.gz YRPMNTWDXNDUKR-UHFFFAOYSA-N 0 2 340.684 4.838 50 0 biogenic EJAALN C[C@@H](Cn1c(=O)c2oc3ccccc3c2[nH]c1=S)c1ccccc1 ZINC000101271816 564019362 /nfs/dbraw/zinc/01/93/62/564019362.db2.gz QFTDYVUSJZMLEW-LBPRGKRZSA-N 0 2 336.416 4.609 50 0 EJAALN O=c1c2oc3ccccc3c2[nH]c(=S)n1Cc1ccccc1Cl ZINC000101271436 564019367 /nfs/dbraw/zinc/01/93/67/564019367.db2.gz SBXTZUGGSRFSDZ-UHFFFAOYSA-N 0 2 342.807 4.507 50 0 EJAALN O=c1nc(CSCc2cccc3ccccc32)[nH]c2ccsc21 ZINC000046806597 564025401 /nfs/dbraw/zinc/02/54/01/564025401.db2.gz PJGLXVDJKWFRJU-UHFFFAOYSA-N 0 2 338.457 4.571 50 0 EJAALN C[C@@H]1C[C@H](C)CN(C(=O)c2ccc(COc3ccc(Cl)cc3)o2)C1 ZINC000028575732 212626504 /nfs/dbraw/zinc/62/65/04/212626504.db2.gz AYPWKABUPLDOEY-OKILXGFUSA-N 0 2 347.842 4.630 50 0 EJAALN Cc1ccc2oc(-c3ccccc3)c/c(=[NH+]\CCCCCC(=O)[O-])c2c1 ZINC000019793146 212067618 /nfs/dbraw/zinc/06/76/18/212067618.db2.gz AMFOLHGCUOUSNU-FCDQGJHFSA-N 0 2 349.430 4.954 50 0 EJAALN CCc1cc(-c2[nH]nc(C)c2-c2ccccc2Cl)c(O)cc1O ZINC000009089488 211038765 /nfs/dbraw/zinc/03/87/65/211038765.db2.gz FRNVXSBGOOVPBZ-UHFFFAOYSA-N 0 2 328.799 4.679 50 0 EJAALN CC(C)(C)SCC(=O)Nc1c(O)c(Cl)cc(Cl)c1Cl ZINC000095448226 218391916 /nfs/dbraw/zinc/39/19/16/218391916.db2.gz WIKPDMCUJXUJSP-UHFFFAOYSA-N 0 2 342.675 4.823 50 0 EJAALN CCc1cc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2cc1O ZINC000006519562 210646021 /nfs/dbraw/zinc/64/60/21/210646021.db2.gz CPRNHRFNUCHSII-UHFFFAOYSA-N 0 2 334.293 4.747 50 0 EJAALN O=C(NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(F)(F)F ZINC000000438229 563313305 /nfs/dbraw/zinc/31/33/05/563313305.db2.gz SMUDWMSMOGGQDM-UHFFFAOYSA-N 0 2 348.151 4.761 50 0 EJAALN Cc1sc2[nH]c(=S)n([C@H]3C[C@@H]3Cc3ccccc3)c(=O)c2c1C ZINC000017071598 563834622 /nfs/dbraw/zinc/83/46/22/563834622.db2.gz NSQDUKTXVNCURY-KBPBESRZSA-N 0 2 342.489 4.541 50 0 EJAALN CCc1cc2c(=O)c(Oc3c(F)cccc3Cl)c(C)oc2cc1O ZINC000006519563 568414797 /nfs/dbraw/zinc/41/47/97/568414797.db2.gz TVEXGFOGSZBOKS-UHFFFAOYSA-N 0 2 348.757 4.954 50 0 EJAALN O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1nc2ccccc2s1 ZINC000004224063 210146458 /nfs/dbraw/zinc/14/64/58/210146458.db2.gz BCYQBBSVKMDTKE-UHFFFAOYSA-N 0 2 349.440 4.576 50 0 EJAALN COc1ccc2nc(Nc3nc4c(cccc4F)s3)sc2c1 ZINC000004137660 210129993 /nfs/dbraw/zinc/12/99/93/210129993.db2.gz DILHEQBHDUMQRW-UHFFFAOYSA-N 0 2 331.397 4.797 50 0 EJAALN COc1ccc2nc(Nc3nc(-c4cccnc4)cs3)sc2c1 ZINC000004061289 210110179 /nfs/dbraw/zinc/11/01/79/210110179.db2.gz JOFFNKOWAGLXIG-UHFFFAOYSA-N 0 2 340.433 4.567 50 0 EJAALN CC(C)(C)c1ccc(SCc2nc(=O)c3sccc3[nH]2)cc1 ZINC000032724108 202231236 /nfs/dbraw/zinc/23/12/36/202231236.db2.gz BCGCCASKNYHERF-UHFFFAOYSA-N 0 2 330.478 4.574 50 0 EJAALN Cc1nn(Cc2ccccc2)c(C)c1NC(=O)Nc1ccc(C)cc1 ZINC000028579759 212626642 /nfs/dbraw/zinc/62/66/42/212626642.db2.gz PSEZZPLOQAHYRI-UHFFFAOYSA-N 0 2 334.423 4.501 50 0 EJAALN Cc1ccc(SCC(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000000367834 563296855 /nfs/dbraw/zinc/29/68/55/563296855.db2.gz ZQFKDKJZSYZCTD-UHFFFAOYSA-N 0 2 342.247 4.738 50 0 EJAALN COc1ccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1Cl ZINC000004841547 563512987 /nfs/dbraw/zinc/51/29/87/563512987.db2.gz KGZKICQBQSKTKR-UHFFFAOYSA-N 0 2 346.597 4.613 50 0 EJAALN O=C([O-])c1ccccc1Nc1cc[nH+]c2cc(C(F)(F)F)ccc12 ZINC000005162228 563521666 /nfs/dbraw/zinc/52/16/66/563521666.db2.gz QBYPVSPDWKEXRG-UHFFFAOYSA-N 0 2 332.281 4.695 50 0 EJAALN CCCCCc1cc2c(cc1O)occ(-c1nc(C)cs1)c2=O ZINC000005826128 563551845 /nfs/dbraw/zinc/55/18/45/563551845.db2.gz CWZXOOMHRFLNOE-UHFFFAOYSA-N 0 2 329.421 4.663 50 0 biogenic EJAALN COc1ccc2nc(Nc3nc(-c4ccncc4)cs3)sc2c1 ZINC000004061291 564160294 /nfs/dbraw/zinc/16/02/94/564160294.db2.gz HNIYHGXKRCSFEA-UHFFFAOYSA-N 0 2 340.433 4.567 50 0 EJAALN O=C1CC(c2ccc(Cl)cc2)=NN1c1nc2ccccc2s1 ZINC000100103448 219091495 /nfs/dbraw/zinc/09/14/95/219091495.db2.gz ZKRMEWRABCSTSI-UHFFFAOYSA-N 0 2 327.796 4.508 50 0 EJAALN O=c1cc(-c2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2s1 ZINC000100103448 219091499 /nfs/dbraw/zinc/09/14/99/219091499.db2.gz ZKRMEWRABCSTSI-UHFFFAOYSA-N 0 2 327.796 4.508 50 0 EJAALN C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(COc3ccc(Cl)cc3)o2)C1 ZINC000028575731 212626846 /nfs/dbraw/zinc/62/68/46/212626846.db2.gz AYPWKABUPLDOEY-ZIAGYGMSSA-N 0 2 347.842 4.630 50 0 EJAALN COc1ccc([C@@H]2C[C@H](c3ccc(C(C)C)cc3)n3ncnc3N2)cc1 ZINC000002472018 201532717 /nfs/dbraw/zinc/53/27/17/201532717.db2.gz FBCWMLAIMAXGEJ-VQTJNVASSA-N 0 2 348.450 4.556 50 0 EJAALN Cc1n[nH]c(C)c1CCCCCOc1ccccc1Br ZINC000002502351 201532843 /nfs/dbraw/zinc/53/28/43/201532843.db2.gz HVTRUEIXHHISLC-UHFFFAOYSA-N 0 2 337.261 4.581 50 0 EJAALN CCc1c(C)sc2[nH]c(=S)n(CCCc3ccccc3)c(=O)c12 ZINC000005928403 201667702 /nfs/dbraw/zinc/66/77/02/201667702.db2.gz QTJBTKMKVPYIOE-UHFFFAOYSA-N 0 2 344.505 4.624 50 0 EJAALN O=c1cc(O)cc2oc(-c3ccccc3)c(-c3ccccc3)c(O)c1-2 ZINC000000084913 563219709 /nfs/dbraw/zinc/21/97/09/563219709.db2.gz CACAEUOJNKVOJD-UHFFFAOYSA-N 0 2 330.339 4.538 50 0 EJAALN O=c1c2c(O)cc(O)cc2oc(-c2ccccc2)c1-c1ccccc1 ZINC000000084913 563219711 /nfs/dbraw/zinc/21/97/11/563219711.db2.gz CACAEUOJNKVOJD-UHFFFAOYSA-N 0 2 330.339 4.538 50 0 EJAALN O=c1c2c(-c3ccccc3)csc2[nH]c(=S)n1C1CCCC1 ZINC000002635298 563444873 /nfs/dbraw/zinc/44/48/73/563444873.db2.gz FZCKKUMGSCJGLV-UHFFFAOYSA-N 0 2 328.462 4.903 50 0 EJAALN CCCCN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000002812842 563451912 /nfs/dbraw/zinc/45/19/12/563451912.db2.gz VRDHBRVIYKLQMB-XFFZJAGNSA-N 0 2 346.235 4.535 50 0 EJAALN CC(C)(C)c1ccc(C(O)=CC(=O)c2cc(Cl)ccc2O)cc1 ZINC000004637991 563506147 /nfs/dbraw/zinc/50/61/47/563506147.db2.gz BGEULKLIKKJDIZ-UHFFFAOYSA-N 0 2 330.811 4.799 50 0 aggregator EJAALN Cc1ccc(Nc2ccccc2NS(=O)(=O)c2cccs2)cc1 ZINC000024101386 563869300 /nfs/dbraw/zinc/86/93/00/563869300.db2.gz MXJCIQJEYKKRML-UHFFFAOYSA-N 0 2 344.461 4.601 50 0 EJAALN O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)s1 ZINC000006317231 564084590 /nfs/dbraw/zinc/08/45/90/564084590.db2.gz FVVPDADEIAUFBP-UHFFFAOYSA-N 0 2 349.864 4.869 50 0 EJAALN Cc1nc2c(-c3ccc(Cl)cc3)c[nH]n2c(=O)c1Cc1ccccc1 ZINC000101962829 219176882 /nfs/dbraw/zinc/17/68/82/219176882.db2.gz KDCALUYSZPOQQU-UHFFFAOYSA-N 0 2 349.821 4.655 50 0 EJAALN O=c1cc(-c2ccccc2)[nH]n1-c1c(Cl)cc(Cl)cc1Cl ZINC000004015974 563492123 /nfs/dbraw/zinc/49/21/23/563492123.db2.gz KDVYKPKKDKFVMG-UHFFFAOYSA-N 0 2 339.609 4.788 50 0 EJAALN O=C1CC(c2ccccc2)=NN1c1c(Cl)cc(Cl)cc1Cl ZINC000004015974 563492126 /nfs/dbraw/zinc/49/21/26/563492126.db2.gz KDVYKPKKDKFVMG-UHFFFAOYSA-N 0 2 339.609 4.788 50 0 EJAALN Cc1c(O)ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc12 ZINC000005730082 563547668 /nfs/dbraw/zinc/54/76/68/563547668.db2.gz KTRTXNKVTOWYJY-UHFFFAOYSA-N 0 2 336.265 4.618 50 0 EJAALN Cc1cccc(C(=O)Nc2c(O)c(Cl)cc(Cl)c2Cl)c1 ZINC000089669054 564001531 /nfs/dbraw/zinc/00/15/31/564001531.db2.gz QLAHMSIXRVZMCM-UHFFFAOYSA-N 0 2 330.598 4.913 50 0 EJAALN Cc1cc(N[C@@H](c2[nH+]ccn2C)c2ccccc2F)c2ccccc2[nH+]1 ZINC000089583086 564092940 /nfs/dbraw/zinc/09/29/40/564092940.db2.gz BJAFXRHYFZXHBC-HXUWFJFHSA-N 0 2 346.409 4.617 50 0 EJAALN Fc1cccc2sc(Nc3nc4cc5c(cc4s3)OCO5)nc21 ZINC000004137836 564160890 /nfs/dbraw/zinc/16/08/90/564160890.db2.gz JJKHOQBSMMMHLO-UHFFFAOYSA-N 0 2 345.380 4.517 50 0 aggregator EJAALN Fc1cccc2sc(Nc3nc(-c4cccnc4)cs3)nc21 ZINC000004061284 210110012 /nfs/dbraw/zinc/11/00/12/210110012.db2.gz GREQIPQVWRKGQH-UHFFFAOYSA-N 0 2 328.397 4.698 50 0 EJAALN Cc1sc2[nH]c(=S)n([C@@H]3C[C@H]3Cc3ccccc3)c(=O)c2c1C ZINC000017071599 563834637 /nfs/dbraw/zinc/83/46/37/563834637.db2.gz NSQDUKTXVNCURY-ZIAGYGMSSA-N 0 2 342.489 4.541 50 0 EJAALN Sc1ccccc1-c1nc(-c2ccccc2)nn1-c1ccccc1 ZINC000005516858 564004991 /nfs/dbraw/zinc/00/49/91/564004991.db2.gz YLDNPHCNEQFXHD-UHFFFAOYSA-N 0 2 329.428 4.890 50 0 EJAALN O=c1c2ccc(O)cc2oc(C(F)(F)F)c1-c1ccc(Cl)cc1 ZINC000005731163 564024597 /nfs/dbraw/zinc/02/45/97/564024597.db2.gz LIVWZNRIYNUFRC-UHFFFAOYSA-N 0 2 340.684 4.838 50 0 EJAALN Cc1ccc2[nH]cc(-c3nc(-c4ccc(C(C)C)cc4)no3)c(=O)c2c1 ZINC000057354773 564153671 /nfs/dbraw/zinc/15/36/71/564153671.db2.gz GLHHSQTWRBYJFR-UHFFFAOYSA-N 0 2 345.402 4.677 50 0 EJAALN COc1cccc2sc(Nc3nc4c(cccc4F)s3)nc21 ZINC000004137652 210128892 /nfs/dbraw/zinc/12/88/92/210128892.db2.gz BOXPKVCNVBPZOL-UHFFFAOYSA-N 0 2 331.397 4.797 50 0 EJAALN CCc1cc2c(=O)c(-c3c(F)cccc3Cl)c(C)oc2cc1O ZINC000003885769 210084060 /nfs/dbraw/zinc/08/40/60/210084060.db2.gz XZTZOZVNABCBRE-UHFFFAOYSA-N 0 2 332.758 4.829 50 0 EJAALN Cc1ccc(-c2csc(N[C@@H]3OC(=O)c4ccccc43)n2)cc1C ZINC000002482661 201533288 /nfs/dbraw/zinc/53/32/88/201533288.db2.gz OXOZOUCEOUETLV-QGZVFWFLSA-N 0 2 336.416 4.708 50 0 EJAALN Cc1ccnc(Nc2nc3ccc(Cl)cc3c(-c3ccccc3)n2)n1 ZINC000000543610 563344196 /nfs/dbraw/zinc/34/41/96/563344196.db2.gz ZDXFIULTOTWEBN-UHFFFAOYSA-N 0 2 347.809 4.792 50 0 EJAALN CCCn1c(=O)c2c3c(sc2[nH]c1=S)C[C@H](C(C)(C)C)CC3 ZINC000005925225 563554231 /nfs/dbraw/zinc/55/42/31/563554231.db2.gz MMUNBIZIULBPRB-SNVBAGLBSA-N 0 2 336.526 4.682 50 0 EJAALN O=c1nc(CSc2cc(Cl)ccc2Cl)[nH]c2ccsc21 ZINC000005173802 564070850 /nfs/dbraw/zinc/07/08/50/564070850.db2.gz QLRLWGORBSPQFM-UHFFFAOYSA-N 0 2 343.260 4.584 50 0 EJAALN CCn1c(-c2cc(NC(=O)c3ccc(C)cc3)[nH]n2)cc2ccccc21 ZINC000075544368 564088672 /nfs/dbraw/zinc/08/86/72/564088672.db2.gz PWOCPNQHRCMKCX-UHFFFAOYSA-N 0 2 344.418 4.612 50 0 EJAALN CC[C@@H](C)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1F ZINC000007057703 564103962 /nfs/dbraw/zinc/10/39/62/564103962.db2.gz ZECATRSVVRXUSA-LLVKDONJSA-N 0 2 341.835 4.793 50 0 EJAALN O=C(Nc1cc(Cl)c(O)c(Cl)c1)Nc1ccc(F)cc1F ZINC000095980384 564143702 /nfs/dbraw/zinc/14/37/02/564143702.db2.gz LJDNGVCEOOHAOO-UHFFFAOYSA-N 0 2 333.121 4.621 50 0 EJAALN O=c1nc(CSc2c(Cl)cccc2Cl)[nH]c2ccsc21 ZINC000010276881 211160349 /nfs/dbraw/zinc/16/03/49/211160349.db2.gz ADLDJLUBGZOUCH-UHFFFAOYSA-N 0 2 343.260 4.584 50 0 EJAALN CSc1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000000609746 563352998 /nfs/dbraw/zinc/35/29/98/563352998.db2.gz MAPINOBTBTTWCB-UHFFFAOYSA-N 0 2 348.276 4.516 50 0 EJAALN O=c1c2c3c(sc2[nH]c(=S)n1C1CCCCC1)CCCCC3 ZINC000001249240 563381265 /nfs/dbraw/zinc/38/12/65/563381265.db2.gz UNIIZBKFKMCNFN-UHFFFAOYSA-N 0 2 334.510 4.895 50 0 EJAALN CCc1cc2c(cc1O)occ(-c1csc(-c3ccccc3)n1)c2=O ZINC000005686759 563545558 /nfs/dbraw/zinc/54/55/58/563545558.db2.gz XZYCUXKGLZJNRL-UHFFFAOYSA-N 0 2 349.411 4.852 50 0 EJAALN O=c1c(Sc2ccccc2)c(O)c2ccccc2n1-c1ccccc1 ZINC000100292802 563982514 /nfs/dbraw/zinc/98/25/14/563982514.db2.gz PSJYETKZVFAKCO-UHFFFAOYSA-N 0 2 345.423 4.848 50 0 EJAALN CC(C)c1nc2sc3c([nH]c(=S)[nH]c3=O)c2c2c1CCCC2 ZINC000017822602 564013060 /nfs/dbraw/zinc/01/30/60/564013060.db2.gz LPSZYSLEMTUXMK-UHFFFAOYSA-N 0 2 331.466 4.610 50 0 EJAALN O=c1[nH]n(-c2ccc(Cl)c(Cl)c2)cc1-c1cccc(Cl)c1 ZINC000005944293 564057239 /nfs/dbraw/zinc/05/72/39/564057239.db2.gz VOKWTPLQJYKLOS-UHFFFAOYSA-N 0 2 339.609 4.793 50 0 EJAALN CC[C@H](C)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1F ZINC000007057705 564104027 /nfs/dbraw/zinc/10/40/27/564104027.db2.gz ZECATRSVVRXUSA-NSHDSACASA-N 0 2 341.835 4.793 50 0 EJAALN O=C([O-])c1c[nH+]c2c(cccc2C(F)(F)F)c1Nc1ccccc1 ZINC000004226192 210146756 /nfs/dbraw/zinc/14/67/56/210146756.db2.gz MQZPZFKGNYHYIQ-UHFFFAOYSA-N 0 2 332.281 4.695 50 0 EJAALN COc1ccc(Cl)cc1NC(=S)Nc1ccccc1SC ZINC000000610097 563353462 /nfs/dbraw/zinc/35/34/62/563353462.db2.gz JIJMEXNRWPTNDH-UHFFFAOYSA-N 0 2 338.885 4.879 50 0 EJAALN O=S(=O)(Nc1ccccc1Sc1ccccc1)c1cccs1 ZINC000000610587 563353713 /nfs/dbraw/zinc/35/37/13/563353713.db2.gz VYOJZYJZXULQBS-UHFFFAOYSA-N 0 2 347.486 4.700 50 0 EJAALN Cc1sc2[nH]c(=S)n([C@H]3C[C@H]3Cc3ccccc3)c(=O)c2c1C ZINC000017071600 563834581 /nfs/dbraw/zinc/83/45/81/563834581.db2.gz NSQDUKTXVNCURY-KGLIPLIRSA-N 0 2 342.489 4.541 50 0 EJAALN Cc1sc2[nH]c(=S)n([C@@H]3C[C@@H]3Cc3ccccc3)c(=O)c2c1C ZINC000017071597 563834599 /nfs/dbraw/zinc/83/45/99/563834599.db2.gz NSQDUKTXVNCURY-UONOGXRCSA-N 0 2 342.489 4.541 50 0 EJAALN COc1ccc2nc(Nc3nc4c(cccc4OC)s3)sc2c1 ZINC000004121601 564160778 /nfs/dbraw/zinc/16/07/78/564160778.db2.gz MINJMLDYZZPBEZ-UHFFFAOYSA-N 0 2 343.433 4.667 50 0 EJAALN CC[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000004545354 210219813 /nfs/dbraw/zinc/21/98/13/210219813.db2.gz JEFMWXPMMQCTMJ-KEXZDQNZSA-N 0 2 346.235 4.534 50 0 EJAALN CC1=NN(c2ccc3ccccc3c2)C(=O)C1Cc1cccc(F)c1 ZINC000101016159 219113422 /nfs/dbraw/zinc/11/34/22/219113422.db2.gz KHWAZBWTDZDGMU-UHFFFAOYSA-N 0 2 332.378 4.769 50 0 EJAALN Fc1ccc2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1 ZINC000004137817 210129028 /nfs/dbraw/zinc/12/90/28/210129028.db2.gz IMIGGQYIQJBUQY-UHFFFAOYSA-N 0 2 345.380 4.517 50 0 aggregator EJAALN O=c1cc(-c2ccccc2)oc2cc(OCc3ccccc3)cc(O)c12 ZINC000018107177 564018048 /nfs/dbraw/zinc/01/80/48/564018048.db2.gz HIYMWHBMOOSAEF-UHFFFAOYSA-N 0 2 344.366 4.745 50 0 biogenic EJAALN O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1ccc2ncsc2c1 ZINC000004224312 210146285 /nfs/dbraw/zinc/14/62/85/210146285.db2.gz LDVMHNZRCAFINX-UHFFFAOYSA-N 0 2 349.440 4.576 50 0 EJAALN CCCc1cc2c(cc1O)occ(-c1nc3ccccc3s1)c2=O ZINC000005904275 201361173 /nfs/dbraw/zinc/36/11/73/201361173.db2.gz XUODZRDJDWJEAI-UHFFFAOYSA-N 0 2 337.400 4.728 50 0 biogenic EJAALN O=C(C[C@H](SCc1ccco1)c1ccc(O)cc1)c1ccco1 ZINC000003236179 205646601 /nfs/dbraw/zinc/64/66/01/205646601.db2.gz NTLRXWCBJRMBSY-SFHVURJKSA-N 0 2 328.389 4.826 50 0 EJAALN O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1cc2ccccc2o1 ZINC000007613735 210820335 /nfs/dbraw/zinc/82/03/35/210820335.db2.gz PULQTBDQPSGHEB-UHFFFAOYSA-N 0 2 332.384 4.713 50 0 EJAALN O=C([O-])c1ccccc1Nc1cc[nH+]c2c1cccc2C(F)(F)F ZINC000000006967 563211465 /nfs/dbraw/zinc/21/14/65/563211465.db2.gz RGUIKQRAZCQMBM-UHFFFAOYSA-N 0 2 332.281 4.695 50 0 EJAALN Oc1c(Br)cc(-c2ccccc2)cc1Br ZINC000000405065 563306549 /nfs/dbraw/zinc/30/65/49/563306549.db2.gz SKQRVOXIIAXXEM-UHFFFAOYSA-N 0 2 328.003 4.584 50 0 in-vivo EJAALN Cc1cccc(Oc2c(=O)c3ccc(O)cc3oc2C(F)(F)F)c1 ZINC000005730717 563547617 /nfs/dbraw/zinc/54/76/17/563547617.db2.gz FTGSJTAYEJIPJK-UHFFFAOYSA-N 0 2 336.265 4.618 50 0 biogenic EJAALN O=c1c2c3c(sc2[nH]c(=S)n1CCC1=CCCCC1)CCCC3 ZINC000017072178 563835682 /nfs/dbraw/zinc/83/56/82/563835682.db2.gz JNNKTRZLDWZCKL-UHFFFAOYSA-N 0 2 346.521 4.890 50 0 EJAALN Cc1ccc(S(=O)(=O)Nc2ccccc2-c2cccs2)s1 ZINC000024838969 563876583 /nfs/dbraw/zinc/87/65/83/563876583.db2.gz BACBMLUYPORQQI-UHFFFAOYSA-N 0 2 335.475 4.586 50 0 EJAALN Sc1ccccc1-c1nc(-c2ccccc2)nn1Cc1ccccc1 ZINC000075261089 564081245 /nfs/dbraw/zinc/08/12/45/564081245.db2.gz RAIWPIMMHYDWPJ-UHFFFAOYSA-N 0 2 343.455 4.949 50 0 EJAALN CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000004545353 210219026 /nfs/dbraw/zinc/21/90/26/210219026.db2.gz JEFMWXPMMQCTMJ-PKTIUJEHSA-N 0 2 346.235 4.534 50 0 EJAALN O=C([O-])c1c[nH+]c2ccc(Cl)cc2c1Nc1cc(Cl)ccc1O ZINC000004226238 210147303 /nfs/dbraw/zinc/14/73/03/210147303.db2.gz SQACGBKJRFEMDZ-UHFFFAOYSA-N 0 2 349.173 4.689 50 0 EJAALN COc1ccc2nc(Nc3nc4c(cc(F)cc4F)s3)sc2c1 ZINC000004137761 210128840 /nfs/dbraw/zinc/12/88/40/210128840.db2.gz MYHJYEOJTCTTIA-UHFFFAOYSA-N 0 2 349.387 4.936 50 0 EJAALN COc1cccc2sc(Nc3nc(-c4cccnc4)cs3)nc21 ZINC000004061280 210110695 /nfs/dbraw/zinc/11/06/95/210110695.db2.gz LNDRUXJTIYBBFL-UHFFFAOYSA-N 0 2 340.433 4.567 50 0 EJAALN COC(=O)c1ccccc1NC(=S)Sc1ccc(Cl)cc1 ZINC000000075411 563216825 /nfs/dbraw/zinc/21/68/25/563216825.db2.gz BJWBCPHMWSTSBQ-UHFFFAOYSA-N 0 2 337.853 4.616 50 0 EJAALN O=c1c(Oc2ccc(-c3ccccc3)cc2)coc2cc(O)ccc12 ZINC000005999747 563556969 /nfs/dbraw/zinc/55/69/69/563556969.db2.gz AZNMOOFYRUZYCH-UHFFFAOYSA-N 0 2 330.339 4.958 50 0 EJAALN O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1S ZINC000000536148 564022155 /nfs/dbraw/zinc/02/21/55/564022155.db2.gz OPXKUOLMWWCFTH-FQEVSTJZSA-N 0 2 348.423 4.756 50 0 EJAALN CCc1ccccc1N(C)C(=O)c1[nH]nc2c1CSc1ccccc1-2 ZINC000006748606 564097106 /nfs/dbraw/zinc/09/71/06/564097106.db2.gz NBXWEKVGQAFUBJ-UHFFFAOYSA-N 0 2 349.459 4.521 50 0 EJAALN COc1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1 ZINC000004137730 564160854 /nfs/dbraw/zinc/16/08/54/564160854.db2.gz LAORVPQOSFPADQ-UHFFFAOYSA-N 0 2 331.397 4.797 50 0 EJAALN COc1cccc2sc(Nc3nc4c(cc(F)cc4F)s3)nc21 ZINC000004137653 210130037 /nfs/dbraw/zinc/13/00/37/210130037.db2.gz WGRQIBCWLIQEAQ-UHFFFAOYSA-N 0 2 349.387 4.936 50 0 EJAALN COc1ccc2nc(Nc3nc4ccc(OC)cc4s3)sc2c1 ZINC000000175725 563252647 /nfs/dbraw/zinc/25/26/47/563252647.db2.gz HCSHGAKBJZYRTE-UHFFFAOYSA-N 0 2 343.433 4.667 50 0 EJAALN CCCn1c(=O)c2c3c(sc2[nH]c1=S)C[C@@H](C(C)(C)C)CC3 ZINC000005925230 563554422 /nfs/dbraw/zinc/55/44/22/563554422.db2.gz MMUNBIZIULBPRB-JTQLQIEISA-N 0 2 336.526 4.682 50 0 EJAALN CCc1cc(-c2[nH]nc(C)c2-c2ccccc2Cl)c(O)cc1OC ZINC000013126511 563689576 /nfs/dbraw/zinc/68/95/76/563689576.db2.gz LIMUREPZIPKNLD-UHFFFAOYSA-N 0 2 342.826 4.982 50 0 EJAALN O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1S ZINC000000536149 564022167 /nfs/dbraw/zinc/02/21/67/564022167.db2.gz OPXKUOLMWWCFTH-HXUWFJFHSA-N 0 2 348.423 4.756 50 0 EJAALN Cc1ccc(-c2cc(C(F)F)nc3sc4c([nH]cnc4=O)c32)s1 ZINC000002732320 564152338 /nfs/dbraw/zinc/15/23/38/564152338.db2.gz VEPMMHPFGAKMSX-UHFFFAOYSA-N 0 2 349.387 4.507 50 0 EJAALN O=c1cc(-c2ccccc2Cl)[nH]n1-c1nc2ccccc2s1 ZINC000100134576 219092076 /nfs/dbraw/zinc/09/20/76/219092076.db2.gz BEEBUJOVIFEJBW-UHFFFAOYSA-N 0 2 327.796 4.508 50 0 EJAALN O=C(Cc1c(Cl)cccc1Cl)NCCc1ccc(Cl)cc1 ZINC000003236871 205646813 /nfs/dbraw/zinc/64/68/13/205646813.db2.gz NGWNNSMOIRZDOB-UHFFFAOYSA-N 0 2 342.653 4.548 50 0 aggregator EJAALN Cc1ccc(Oc2c(=O)c3ccc(O)cc3oc2C(F)(F)F)cc1 ZINC000005730532 563547732 /nfs/dbraw/zinc/54/77/32/563547732.db2.gz JOHQHIAODAVDAN-UHFFFAOYSA-N 0 2 336.265 4.618 50 0 EJAALN O=c1c2ccc(O)cc2oc(C(F)(F)F)c1-c1cc2ccccc2o1 ZINC000005731731 563863745 /nfs/dbraw/zinc/86/37/45/563863745.db2.gz YDSWAGLKOZSNNP-UHFFFAOYSA-N 0 2 346.260 4.931 50 0 biogenic EJAALN C[C@H](Cn1c(=O)c2oc3ccccc3c2[nH]c1=S)c1ccccc1 ZINC000101271819 564019364 /nfs/dbraw/zinc/01/93/64/564019364.db2.gz QFTDYVUSJZMLEW-GFCCVEGCSA-N 0 2 336.416 4.609 50 0 EJAALN O=c1c2oc3ccccc3c2[nH]c(=S)n1CCC1=CCCCC1 ZINC000101271809 564019370 /nfs/dbraw/zinc/01/93/70/564019370.db2.gz HYUSZEDHWIISIA-UHFFFAOYSA-N 0 2 326.421 4.696 50 0 EJAALN Cc1ccc(Cn2c(=O)c3sc4ccccc4c3[nH]c2=S)cc1 ZINC000102723386 564020468 /nfs/dbraw/zinc/02/04/68/564020468.db2.gz RWXAWSKLYPODCN-UHFFFAOYSA-N 0 2 338.457 4.631 50 0 EJAALN Cc1cc(N[C@H](c2[nH+]ccn2C)c2ccccc2F)c2ccccc2[nH+]1 ZINC000089583081 564092975 /nfs/dbraw/zinc/09/29/75/564092975.db2.gz BJAFXRHYFZXHBC-FQEVSTJZSA-N 0 2 346.409 4.617 50 0 EJAALN