smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(C)=O)cc2)c1 ZINC000000249036 201453473 /nfs/dbraw/zinc/45/34/73/201453473.db2.gz AWPLDXNHRNFCQY-UHFFFAOYSA-N 0 2 335.381 2.707 50 0 EFAALN C[C@H](c1ccncn1)[N@H+](C)Cc1cc(Cl)ccc1OCC(=O)[O-] ZINC000244723852 243069598 /nfs/dbraw/zinc/06/95/98/243069598.db2.gz MIROJLFEOKLNNZ-LLVKDONJSA-N 0 2 335.791 2.786 50 0 EFAALN C[C@H](c1ccncn1)[N@@H+](C)Cc1cc(Cl)ccc1OCC(=O)[O-] ZINC000244723852 243069605 /nfs/dbraw/zinc/06/96/05/243069605.db2.gz MIROJLFEOKLNNZ-LLVKDONJSA-N 0 2 335.791 2.786 50 0 EFAALN COC(=O)c1ccc(-c2[nH+]ccn2[C@@H](Cc2ccco2)C(=O)[O-])cc1 ZINC000071422301 203095147 /nfs/dbraw/zinc/09/51/47/203095147.db2.gz OLUGGXAZHNGOOL-HNNXBMFYSA-N 0 2 340.335 2.798 50 0 EFAALN CC(C)c1cc(C(=O)N2CCC(C(=O)[O-])(n3cc[nH+]c3)CC2)cs1 ZINC000072438889 203224972 /nfs/dbraw/zinc/22/49/72/203224972.db2.gz CGCNROCRENSWLW-UHFFFAOYSA-N 0 2 347.440 2.784 50 0 EFAALN CCOC(=O)C[C@@H](c1c(O)[nH]c2ccccc2c1=O)C(F)(F)F ZINC000072406147 203215366 /nfs/dbraw/zinc/21/53/66/203215366.db2.gz WKEPGAVWHYLHEQ-VIFPVBQESA-N 0 2 329.274 2.833 50 0 EFAALN CCOC(=O)C[C@@H](c1c(O)c2ccccc2[nH]c1=O)C(F)(F)F ZINC000072406147 203215370 /nfs/dbraw/zinc/21/53/70/203215370.db2.gz WKEPGAVWHYLHEQ-VIFPVBQESA-N 0 2 329.274 2.833 50 0 EFAALN Cc1cc2nc(CN3CCCC[C@@H]3c3nccs3)cc(=O)n2[nH]1 ZINC000334159695 258016387 /nfs/dbraw/zinc/01/63/87/258016387.db2.gz OOYKQYCQTYPRJP-CYBMUJFWSA-N 0 2 329.429 2.515 50 0 EFAALN O=C(Nc1cccc(O)c1)c1c(O)c2cccc3c2n(c1=O)CCC3 ZINC000100613772 544560949 /nfs/dbraw/zinc/56/09/49/544560949.db2.gz XREQWVFDAMYRLO-UHFFFAOYSA-N 0 2 336.347 2.611 50 0 biogenic EFAALN CCn1c2ccccc2c(O)c(C(=O)Nc2nc3ccccc3[nH]2)c1=O ZINC000101025002 288692253 /nfs/dbraw/zinc/69/22/53/288692253.db2.gz MSIIQGRNGMMSTR-UHFFFAOYSA-N 0 2 348.362 2.856 50 0 EFAALN O=c1nn[nH]c2c1sc1nc(N3CCCCC3)c3c(c12)CCCC3 ZINC000031811269 304815353 /nfs/dbraw/zinc/81/53/53/304815353.db2.gz IBSCPRFQJAKZNM-UHFFFAOYSA-N 0 2 341.440 2.797 50 0 EFAALN Cc1cccc([C@H](C(=O)[O-])N2CCN(c3[nH+]cccc3C)CC2)c1F ZINC000095512281 473217684 /nfs/dbraw/zinc/21/76/84/473217684.db2.gz LNTLYINUPIIHDH-QGZVFWFLSA-N 0 2 343.402 2.785 50 0 EFAALN Cc1cc2[nH+]cn(C[C@@H](O)COc3ccc(C(=O)[O-])cc3)c2cc1C ZINC000000098540 471322799 /nfs/dbraw/zinc/32/27/99/471322799.db2.gz SPOFGIRCRRPIIO-OAHLLOKOSA-N 0 2 340.379 2.791 50 0 EFAALN O=c1[nH]nc(SCc2c(Cl)ccc(Cl)c2Cl)c(=O)[nH]1 ZINC000000137859 471327289 /nfs/dbraw/zinc/32/72/89/471327289.db2.gz UWANPLFDDSNBKQ-UHFFFAOYSA-N 0 2 338.603 2.711 50 0 EFAALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(F)cc2)C1=O ZINC000000296422 471344795 /nfs/dbraw/zinc/34/47/95/471344795.db2.gz QAKYKRJRMGXFIP-JLHYYAGUSA-N 0 2 340.310 2.501 50 0 EFAALN Cn1cccc1/C=C1/C(=O)NC(=O)N(c2ccc3ccccc3c2)C1=O ZINC000000313078 471346954 /nfs/dbraw/zinc/34/69/54/471346954.db2.gz WFTOWAUJOZPGIJ-ATVHPVEESA-N 0 2 345.358 2.845 50 0 EFAALN COc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1 ZINC000000319043 471348454 /nfs/dbraw/zinc/34/84/54/471348454.db2.gz GMRFPMLJHOFDDW-UHFFFAOYSA-N 0 2 327.431 2.645 50 0 EFAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(C)ccc2OC)c1 ZINC000000615590 471374154 /nfs/dbraw/zinc/37/41/54/471374154.db2.gz INQNRUIRDNPNPF-UHFFFAOYSA-N 0 2 337.397 2.822 50 0 EFAALN O=C(Nc1ccccc1O)c1c(O)n2c3c(cccc3c1=O)CCC2 ZINC000001317874 471385033 /nfs/dbraw/zinc/38/50/33/471385033.db2.gz UUMOGUWGCJPSOM-UHFFFAOYSA-N 0 2 336.347 2.611 50 0 EFAALN Cc1ccc(NC(=O)c2c(O)n3c4c(cccc4c2=O)CCC3)nc1 ZINC000001303182 471385302 /nfs/dbraw/zinc/38/53/02/471385302.db2.gz QVYWGCQFLHXWCF-UHFFFAOYSA-N 0 2 335.363 2.609 50 0 EFAALN Cc1c(-c2oncc2S(=O)(=O)Nc2cc(C)ccc2C)cnn1C ZINC000002808441 471424163 /nfs/dbraw/zinc/42/41/63/471424163.db2.gz TXZNJIREPFCJIJ-UHFFFAOYSA-N 0 2 346.412 2.801 50 0 EFAALN O=C([O-])[C@H]1CS[C@H](c2ccc(OC(=O)c3cccs3)cc2)[NH2+]1 ZINC000004556455 471469170 /nfs/dbraw/zinc/46/91/70/471469170.db2.gz OUVLIBMSGYYMKR-DGCLKSJQSA-N 0 2 335.406 2.756 50 0 EFAALN COc1cc(S(=O)(=O)Nc2cccc(C)n2)c(OC)cc1Cl ZINC000004970464 471481698 /nfs/dbraw/zinc/48/16/98/471481698.db2.gz MYORXHOYBAEKOX-UHFFFAOYSA-N 0 2 342.804 2.861 50 0 EFAALN CC(C)c1ccc(Cc2nnc(NCc3cccnc3)[nH]c2=O)cc1 ZINC000005154625 471488303 /nfs/dbraw/zinc/48/83/03/471488303.db2.gz JNGRAOPYFJSSBI-UHFFFAOYSA-N 0 2 335.411 2.886 50 0 EFAALN CC(=O)N1CCCc2cc(NS(=O)(=O)c3ccccc3F)ccc21 ZINC000005328994 471499832 /nfs/dbraw/zinc/49/98/32/471499832.db2.gz YZLWPMUKHZRCAL-UHFFFAOYSA-N 0 2 348.399 2.926 50 0 EFAALN COC(=O)[C@@H](C(F)(F)F)C(F)(F)Sc1c(O)cc(C)oc1=O ZINC000006167499 471534152 /nfs/dbraw/zinc/53/41/52/471534152.db2.gz BIEJSUXKRKPABM-ZETCQYMHSA-N 0 2 348.245 2.690 50 0 EFAALN COC(=O)c1sccc1NS(=O)(=O)c1cc(F)ccc1F ZINC000006706549 471562030 /nfs/dbraw/zinc/56/20/30/471562030.db2.gz WDJSGSDPRUMTDJ-UHFFFAOYSA-N 0 2 333.337 2.614 50 0 EFAALN CCOc1ccc(NS(=O)(=O)c2ccsc2C(=O)OC)cc1 ZINC000006913913 471578335 /nfs/dbraw/zinc/57/83/35/471578335.db2.gz UUEWQHGEJPRMBQ-UHFFFAOYSA-N 0 2 341.410 2.734 50 0 EFAALN CN1c2ccc(S(=O)(=O)Nc3nccs3)c3cccc(c23)C1=O ZINC000008715487 471701744 /nfs/dbraw/zinc/70/17/44/471701744.db2.gz SCTTUVWRAGTQKO-UHFFFAOYSA-N 0 2 345.405 2.687 50 0 EFAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc(F)cc1C ZINC000009320666 471713630 /nfs/dbraw/zinc/71/36/30/471713630.db2.gz MEVOWMOAILGNHC-UHFFFAOYSA-N 0 2 329.374 2.783 50 0 EFAALN CCc1ccc(S(=O)(=O)NC(=S)NC2CCCCC2)cc1 ZINC000013545197 471832743 /nfs/dbraw/zinc/83/27/43/471832743.db2.gz SQGQCQSJFMXUCB-UHFFFAOYSA-N 0 2 326.487 2.735 50 0 EFAALN COc1ccc(CNC(=O)c2c[nH]c3ccc(F)cc3c2=O)cc1 ZINC000013722820 471841189 /nfs/dbraw/zinc/84/11/89/471841189.db2.gz YCTQBEXDCWOTKE-UHFFFAOYSA-N 0 2 326.327 2.606 50 0 EFAALN COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1F ZINC000014257110 471866597 /nfs/dbraw/zinc/86/65/97/471866597.db2.gz NJONNPMIBZQPQJ-UHFFFAOYSA-N 0 2 327.308 2.552 50 0 EFAALN CCN1C(=O)Cc2cc(NS(=O)(=O)c3ccccc3F)ccc21 ZINC000017289049 471959847 /nfs/dbraw/zinc/95/98/47/471959847.db2.gz CZIMBVCCYHJGIG-UHFFFAOYSA-N 0 2 334.372 2.536 50 0 EFAALN CCCCn1c(=O)[nH]c(O)c(Cc2ccc(Cl)cc2Cl)c1=O ZINC000018220049 471973265 /nfs/dbraw/zinc/97/32/65/471973265.db2.gz SWFCLVJRKSMHOP-UHFFFAOYSA-N 0 2 343.210 2.940 50 0 EFAALN CCCCn1c(O)c(Cc2ccc(Cl)cc2Cl)c(=O)[nH]c1=O ZINC000018220049 471973268 /nfs/dbraw/zinc/97/32/68/471973268.db2.gz SWFCLVJRKSMHOP-UHFFFAOYSA-N 0 2 343.210 2.940 50 0 EFAALN CCOc1ccc2[nH]cc(C(=O)c3ccc4c(c3)OCO4)c(=O)c2c1 ZINC000067340930 472020986 /nfs/dbraw/zinc/02/09/86/472020986.db2.gz MWJPKKFFJPMHIL-UHFFFAOYSA-N 0 2 337.331 2.887 50 0 EFAALN CS(=O)(=O)C=C(O)c1c(O)c2ccccc2n1-c1ccccc1 ZINC000039240055 472023207 /nfs/dbraw/zinc/02/32/07/472023207.db2.gz GUPZYVBSLKCLQK-UHFFFAOYSA-N 0 2 329.377 2.563 50 0 EFAALN O=C([O-])[C@@H](Cc1ccco1)n1cc[nH+]c1-c1ccc2c(c1)OCCO2 ZINC000067642041 472064136 /nfs/dbraw/zinc/06/41/36/472064136.db2.gz BXRMHPFORDOPPH-CQSZACIVSA-N 0 2 340.335 2.783 50 0 EFAALN COc1ccc(C(=O)C=C(O)c2ccc(OC)c(OC)c2)c(O)c1 ZINC000100833271 472529204 /nfs/dbraw/zinc/52/92/04/472529204.db2.gz ZKYZUTAFOYFZEH-UHFFFAOYSA-N 0 2 330.336 2.874 50 0 biogenic EFAALN O=C([O-])C1(O)CCN(c2cc[nH+]c3c2cccc3C(F)(F)F)CC1 ZINC000071763836 472563067 /nfs/dbraw/zinc/56/30/67/472563067.db2.gz CAYIKMSAJVKSKE-UHFFFAOYSA-N 0 2 340.301 2.670 50 0 EFAALN COc1ccccc1CNC(=O)c1csc(Nc2ncccn2)n1 ZINC000049032168 472927075 /nfs/dbraw/zinc/92/70/75/472927075.db2.gz BLSJFACFFXMKEW-UHFFFAOYSA-N 0 2 341.396 2.615 50 0 EFAALN COc1ccc([C@H](C(=O)[O-])[N@H+](C)Cc2c(C)nn(C)c2C)cc1C ZINC000095385268 473194010 /nfs/dbraw/zinc/19/40/10/473194010.db2.gz UIIGWSGAIWUTON-QGZVFWFLSA-N 0 2 331.416 2.612 50 0 EFAALN COc1ccc([C@H](C(=O)[O-])[N@@H+](C)Cc2c(C)nn(C)c2C)cc1C ZINC000095385268 473194017 /nfs/dbraw/zinc/19/40/17/473194017.db2.gz UIIGWSGAIWUTON-QGZVFWFLSA-N 0 2 331.416 2.612 50 0 EFAALN CCOc1cc(C)c(C[N@@H+]2CCN3CC[NH+](C)C[C@H]3C2)cc1C(C)C ZINC000244735146 474567113 /nfs/dbraw/zinc/56/71/13/474567113.db2.gz NTLQZRUNZJFPPE-IBGZPJMESA-N 0 2 345.531 2.949 50 0 EFAALN O=C([O-])c1cccc(N2CCC3(CC2)OCCc2ccsc23)[nH+]1 ZINC000570065838 478277863 /nfs/dbraw/zinc/27/78/63/478277863.db2.gz WDUXEDLWVNPWHV-UHFFFAOYSA-N 0 2 330.409 2.910 50 0 EFAALN COCC(=O)c1cnc(Nc2ncc(-c3ccccc3)s2)[nH]c1=O ZINC000253537454 536775573 /nfs/dbraw/zinc/77/55/73/536775573.db2.gz AEFICKYNBWPRSD-UHFFFAOYSA-N 0 2 342.380 2.878 50 0 EFAALN CCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](C(=O)[O-])[C@@H](C)CC ZINC000016041960 1312818718 /nfs/dbraw/zinc/81/87/18/1312818718.db2.gz MTYHBWBJOZPTDY-QFYYESIMSA-N 0 2 333.384 2.650 50 0 EFAALN COc1ccc(C)cc1[C@H](C(=O)[O-])[N@H+](C)Cc1ccc2nonc2c1 ZINC001506404507 1405752831 /nfs/dbraw/zinc/75/28/31/1405752831.db2.gz UXNFESSGTQATIO-QGZVFWFLSA-N 0 2 341.367 2.798 50 0 EFAALN COc1ccc(C)cc1[C@H](C(=O)[O-])[N@@H+](C)Cc1ccc2nonc2c1 ZINC001506404507 1405752841 /nfs/dbraw/zinc/75/28/41/1405752841.db2.gz UXNFESSGTQATIO-QGZVFWFLSA-N 0 2 341.367 2.798 50 0 EFAALN CCc1ccc(OC)c(S(=O)(=O)Nc2cccc3c[nH]nc32)c1 ZINC000004626597 210235586 /nfs/dbraw/zinc/23/55/86/210235586.db2.gz CKSVLXSXNZLSRL-UHFFFAOYSA-N 0 2 331.397 2.935 50 0 EFAALN COc1cc(=O)c2c(O)c(O)c([C@H]3CC=C(OC)C(=O)C3)oc-2c1 ZINC000100057276 219089890 /nfs/dbraw/zinc/08/98/90/219089890.db2.gz OIZRJFXNIACEIR-QMMMGPOBSA-N 0 2 332.308 2.672 50 0 EFAALN COc1cc(O)c2c(c1)oc([C@H]1CC=C(OC)C(=O)C1)c(O)c2=O ZINC000100057276 219089891 /nfs/dbraw/zinc/08/98/91/219089891.db2.gz OIZRJFXNIACEIR-QMMMGPOBSA-N 0 2 332.308 2.672 50 0 EFAALN CCn1nc(C)c2[nH]c(=S)n(Cc3ccccc3OC)c(=O)c21 ZINC000101151738 219118001 /nfs/dbraw/zinc/11/80/01/219118001.db2.gz PBJWOOJMOVOJNU-UHFFFAOYSA-N 0 2 330.413 2.641 50 0 EFAALN O=C1[C@@H]2C(c3ccccc3Cl)=NO[C@@H]2C(=O)N1c1ccccc1 ZINC000101495655 219129234 /nfs/dbraw/zinc/12/92/34/219129234.db2.gz SWZDYYPHQMNDCA-HIFRSBDPSA-N 0 2 326.739 2.633 50 0 EFAALN COc1ccc(-c2c[nH]n3c2nc2c(c3=O)CCCC2)cc1OC ZINC000102579658 219211630 /nfs/dbraw/zinc/21/16/30/219211630.db2.gz JXIMSLUYYKRSTH-UHFFFAOYSA-N 0 2 325.368 2.998 50 0 EFAALN Cc1nnc2c(S(=O)(=O)Nc3ccc(C(C)C)cc3)cccn12 ZINC000067172403 215120875 /nfs/dbraw/zinc/12/08/75/215120875.db2.gz DIEYBFNKORJNIN-UHFFFAOYSA-N 0 2 330.413 2.962 50 0 EFAALN CCCN(Cc1[nH+]ccn1C)[C@@H](C(=O)[O-])c1cc(C)ccc1OC ZINC000055036575 283299259 /nfs/dbraw/zinc/29/92/59/283299259.db2.gz FINBCPQFGNMKBA-QGZVFWFLSA-N 0 2 331.416 2.775 50 0 EFAALN C[C@@H](c1ccncn1)[N@H+](C)Cc1cc(Cl)ccc1OCC(=O)[O-] ZINC000244723853 243070767 /nfs/dbraw/zinc/07/07/67/243070767.db2.gz MIROJLFEOKLNNZ-NSHDSACASA-N 0 2 335.791 2.786 50 0 EFAALN C[C@@H](c1ccncn1)[N@@H+](C)Cc1cc(Cl)ccc1OCC(=O)[O-] ZINC000244723853 243070770 /nfs/dbraw/zinc/07/07/70/243070770.db2.gz MIROJLFEOKLNNZ-NSHDSACASA-N 0 2 335.791 2.786 50 0 EFAALN O=c1[nH]c(=S)[nH]c([O-])c1[C@H]1[NH2+]CCc2c3cc(Cl)ccc3[nH]c21 ZINC000020759757 212169375 /nfs/dbraw/zinc/16/93/75/212169375.db2.gz JUVBSRQOLFUIMA-GFCCVEGCSA-N 0 2 348.815 2.508 50 0 biogenic EFAALN O=C(CSc1nnc(Cc2ccccc2)c(=O)[nH]1)c1ccccc1 ZINC000019897643 212081110 /nfs/dbraw/zinc/08/11/10/212081110.db2.gz DAPKXKXKDGTQMC-UHFFFAOYSA-N 0 2 337.404 2.731 50 0 EFAALN CC(=O)Nc1ncc(S(=O)(=O)Nc2ccc(Cl)cc2)s1 ZINC000012379804 211361245 /nfs/dbraw/zinc/36/12/45/211361245.db2.gz BIXNFONRSMCFKV-UHFFFAOYSA-N 0 2 331.806 2.556 50 0 EFAALN CC(C)=CC[C@]1(C(=O)[O-])CCCN(C(=O)CCCn2cc[nH+]c2)C1 ZINC000091602742 218030314 /nfs/dbraw/zinc/03/03/14/218030314.db2.gz DFRDNENYQMXLSN-GOSISDBHSA-N 0 2 333.432 2.713 50 0 EFAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(F)ccc2OC)c1 ZINC000010302009 211161385 /nfs/dbraw/zinc/16/13/85/211161385.db2.gz JQNPJIVEJFYNCZ-UHFFFAOYSA-N 0 2 341.360 2.652 50 0 EFAALN Cc1c[nH]c(CN(C)[C@H](C(=O)[O-])c2c(F)cccc2OC(C)C)[nH+]1 ZINC000095390360 218321882 /nfs/dbraw/zinc/32/18/82/218321882.db2.gz OLCBEBVMBGGCDS-INIZCTEOSA-N 0 2 335.379 2.902 50 0 EFAALN COC(=O)C1=C(O)c2c(C)c(C(=O)O[C@@H]3CCC[C@@H]3C)[nH]c2C[C@@H]1C ZINC000004839803 210295032 /nfs/dbraw/zinc/29/50/32/210295032.db2.gz PZUFJJVCCIFCJD-ZNIXKSQXSA-N 0 2 347.411 2.833 50 0 EFAALN COc1ccc(OC)c([C@H]2CCN(c3ccc(C(=O)[O-])c[nH+]3)C2)c1 ZINC000095502845 473214814 /nfs/dbraw/zinc/21/48/14/473214814.db2.gz ILIBEQNSZHOFSU-ZDUSSCGKSA-N 0 2 328.368 2.791 50 0 EFAALN CC(C)(C)c1ccc(S(=O)(=O)Nc2cnn([C@@H]3CCOC3)c2)cc1 ZINC000096123274 473308729 /nfs/dbraw/zinc/30/87/29/473308729.db2.gz YYZBOWJAQMWCBD-OAHLLOKOSA-N 0 2 349.456 2.943 50 0 EFAALN CCc1[nH+]c2ccccc2n1C[C@@H](O)COc1ccc(C(=O)[O-])cc1 ZINC000000098530 471323002 /nfs/dbraw/zinc/32/30/02/471323002.db2.gz KRTNWLZOTMCHBF-CQSZACIVSA-N 0 2 340.379 2.737 50 0 biogenic EFAALN COc1ccc(Br)cc1S(=O)(=O)Nc1ccccn1 ZINC000000367620 471352080 /nfs/dbraw/zinc/35/20/80/471352080.db2.gz RKXQLWZEBRUOIA-UHFFFAOYSA-N 0 2 343.202 2.654 50 0 EFAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CCCC3)cc2)no1 ZINC000000475509 471364338 /nfs/dbraw/zinc/36/43/38/471364338.db2.gz OOAMEXUYYIGACN-UHFFFAOYSA-N 0 2 349.412 2.913 50 0 EFAALN Cc1cc2[nH+]cn(C[C@H](O)COc3cccc(C(=O)[O-])c3)c2cc1C ZINC000000857483 471377135 /nfs/dbraw/zinc/37/71/35/471377135.db2.gz JWIVYIDXVXMFEQ-HNNXBMFYSA-N 0 2 340.379 2.791 50 0 EFAALN CCOCc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1 ZINC000002191242 471403242 /nfs/dbraw/zinc/40/32/42/471403242.db2.gz OBRPLAAVPRBWPA-UHFFFAOYSA-N 0 2 333.822 2.529 50 0 EFAALN COC(=O)C1=C(O)c2c(C)c(C(=O)OC3CCCC3)[nH]c2C[C@@H]1C ZINC000002499392 471409662 /nfs/dbraw/zinc/40/96/62/471409662.db2.gz DJLGSTKNGBXRSF-TVQRCGJNSA-N 0 2 333.384 2.587 50 0 EFAALN Cc1ccc(S(=O)(=O)Nc2ncn(Cc3ccc(F)cc3)n2)cc1 ZINC000002779253 471420750 /nfs/dbraw/zinc/42/07/50/471420750.db2.gz JJNHYAYGUWYKCX-UHFFFAOYSA-N 0 2 346.387 2.575 50 0 EFAALN COc1ccc(NS(=O)(=O)c2cc(C)ccc2OC)c(OC)c1 ZINC000002886997 471427946 /nfs/dbraw/zinc/42/79/46/471427946.db2.gz VXOMCYMMVIHJSU-UHFFFAOYSA-N 0 2 337.397 2.822 50 0 EFAALN Cc1cc2[nH+]cn(C[C@H](O)COc3ccccc3C(=O)[O-])c2cc1C ZINC000005059839 471485830 /nfs/dbraw/zinc/48/58/30/471485830.db2.gz QAJNMBNKWMZQCZ-AWEZNQCLSA-N 0 2 340.379 2.791 50 0 EFAALN CC(=O)Nc1ccc(Nc2nnc(Cc3ccc(C)cc3)c(=O)[nH]2)cc1 ZINC000005154514 471487519 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CCn1cc(S(=O)(=O)Nc2ccc(OC(F)F)cc2C)c(C)n1 ZINC000002793564 471421588 /nfs/dbraw/zinc/42/15/88/471421588.db2.gz FOQZRBXPCYMRNL-UHFFFAOYSA-N 0 2 345.371 2.922 50 0 EFAALN Cc1cc2[nH+]cn(C[C@@H](O)COc3ccccc3C(=O)[O-])c2cc1C ZINC000005059841 471485956 /nfs/dbraw/zinc/48/59/56/471485956.db2.gz QAJNMBNKWMZQCZ-CQSZACIVSA-N 0 2 340.379 2.791 50 0 EFAALN CCc1cccc(CC)c1NC(=O)C[C@@H]([NH2+]Cc1ccco1)C(=O)[O-] ZINC000005258178 471496717 /nfs/dbraw/zinc/49/67/17/471496717.db2.gz CUQZUIPWEWAVOM-MRXNPFEDSA-N 0 2 344.411 2.976 50 0 EFAALN Cc1nn(C)cc1S(=O)(=O)Nc1ccc(Br)c(C)c1 ZINC000006706628 471561999 /nfs/dbraw/zinc/56/19/99/471561999.db2.gz HQSDMYMCNFJYSP-UHFFFAOYSA-N 0 2 344.234 2.600 50 0 EFAALN COc1cc(NS(=O)(=O)c2cc(F)ccc2F)cc(OC)c1 ZINC000008105556 471663484 /nfs/dbraw/zinc/66/34/84/471663484.db2.gz NMXIMNXBGNBEIY-UHFFFAOYSA-N 0 2 329.324 2.783 50 0 EFAALN Cc1nnc(SCC(=O)Nc2cccc3ccccc32)[nH]c1=O ZINC000018209611 471972125 /nfs/dbraw/zinc/97/21/25/471972125.db2.gz AYKJTLDBIWMQLV-UHFFFAOYSA-N 0 2 326.381 2.770 50 0 EFAALN CC(=O)OCCc1c(C)nc2c(-c3ccc(Cl)cc3)c[nH]n2c1=O ZINC000071405460 472550511 /nfs/dbraw/zinc/55/05/11/472550511.db2.gz KCRKFFRWVPKHNT-UHFFFAOYSA-N 0 2 345.786 2.757 50 0 EFAALN O=C([O-])c1ccc(O[C@@H]2CCOC[C@H]2Nc2cc[nH+]cc2F)cc1 ZINC000223390999 474184039 /nfs/dbraw/zinc/18/40/39/474184039.db2.gz UPSXECFXSOYJKA-HZPDHXFCSA-N 0 2 332.331 2.567 50 0 EFAALN CC(C)c1[nH+]c2ccccc2n1CC(=O)N1CCC[C@@]1(C)C(=O)[O-] ZINC000299763675 476150627 /nfs/dbraw/zinc/15/06/27/476150627.db2.gz OYRWRFGXRZYIIG-SFHVURJKSA-N 0 2 329.400 2.625 50 0 EFAALN Cn1nc(C(=O)[O-])c2c1CC[N@H+](Cc1ccc([C@H]3CCCCO3)o1)C2 ZINC000828571145 1267799923 /nfs/dbraw/zinc/79/99/23/1267799923.db2.gz ISBVWEZFCIIDRN-OAHLLOKOSA-N 0 2 345.399 2.511 50 0 EFAALN Cn1nc(C(=O)[O-])c2c1CC[N@@H+](Cc1ccc([C@H]3CCCCO3)o1)C2 ZINC000828571145 1267799932 /nfs/dbraw/zinc/79/99/32/1267799932.db2.gz ISBVWEZFCIIDRN-OAHLLOKOSA-N 0 2 345.399 2.511 50 0 EFAALN O=C([O-])COc1ccccc1C[NH2+]Cc1nncn1C1CCCCC1 ZINC001506419525 1405760925 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O=S(=O)(Nc1nnc(Cc2ccccc2)s1)c1ccccc1 ZINC000004742126 471473488 /nfs/dbraw/zinc/47/34/88/471473488.db2.gz GMCCOZXQQFIOHO-UHFFFAOYSA-N 0 2 331.422 2.930 50 0 EFAALN CCC(=O)NC(=O)c1c(NC(=O)CC)onc1-c1ccc(C)s1 ZINC000004771848 471475366 /nfs/dbraw/zinc/47/53/66/471475366.db2.gz GNYGIXYZICPHRQ-UHFFFAOYSA-N 0 2 335.385 2.726 50 0 EFAALN COc1ccc(-c2c[nH]n3c2nc2c(c3=O)CCCC2)cc1OC ZINC000005209857 471492933 /nfs/dbraw/zinc/49/29/33/471492933.db2.gz COTMNLCCVFNFGK-UHFFFAOYSA-N 0 2 325.368 2.586 50 0 EFAALN CC(Nc1cccc(F)c1)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000005624726 471513623 /nfs/dbraw/zinc/51/36/23/471513623.db2.gz MIDOENPQHXGXBT-RVDMUPIBSA-N 0 2 339.326 2.795 50 0 EFAALN CCCOc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O ZINC000005690460 471517519 /nfs/dbraw/zinc/51/75/19/471517519.db2.gz XOBHTQPVGQQQJG-UHFFFAOYSA-N 0 2 334.397 2.759 50 0 EFAALN CCN1C(=O)CCc2cc(NS(=O)(=O)c3ccccc3F)ccc21 ZINC000008962364 471707617 /nfs/dbraw/zinc/70/76/17/471707617.db2.gz DKRCHEBUTLVCSN-UHFFFAOYSA-N 0 2 348.399 2.926 50 0 EFAALN O=C(Cc1c(O)[nH]c2ccccc2c1=O)NCc1ccccc1Cl ZINC000008971074 471707946 /nfs/dbraw/zinc/70/79/46/471707946.db2.gz LTHZCLMINLAMQZ-UHFFFAOYSA-N 0 2 342.782 2.746 50 0 EFAALN O=C(Cc1c(=O)[nH]c2ccccc2c1O)NCc1ccccc1Cl ZINC000008971074 471707953 /nfs/dbraw/zinc/70/79/53/471707953.db2.gz LTHZCLMINLAMQZ-UHFFFAOYSA-N 0 2 342.782 2.746 50 0 EFAALN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)s1 ZINC000008962427 471708533 /nfs/dbraw/zinc/70/85/33/471708533.db2.gz YBHQPPQDYKIRSM-UHFFFAOYSA-N 0 2 336.438 2.766 50 0 EFAALN O=c1[nH]c(SCCOc2ccccc2)nnc1Cc1ccccc1 ZINC000009305447 471713247 /nfs/dbraw/zinc/71/32/47/471713247.db2.gz FKHYHLWSSRUCJU-UHFFFAOYSA-N 0 2 339.420 2.927 50 0 EFAALN CCc1nn2c(nc(CSc3nc4ccccc4o3)cc2=O)[nH]1 ZINC000009340482 471715413 /nfs/dbraw/zinc/71/54/13/471715413.db2.gz CTKHJFARHRAUPD-UHFFFAOYSA-N 0 2 327.369 2.826 50 0 EFAALN CC(=O)Nc1ncc(S(=O)(=O)Nc2ccc(Cl)cc2C)s1 ZINC000016622474 471944670 /nfs/dbraw/zinc/94/46/70/471944670.db2.gz BWAZBRUNEVLFMV-UHFFFAOYSA-N 0 2 345.833 2.864 50 0 EFAALN CCOC(=O)c1ccc(Nc2nnc(-c3ccccc3)c(=O)[nH]2)cc1 ZINC000016683693 471948037 /nfs/dbraw/zinc/94/80/37/471948037.db2.gz XWXIYFKZUCPHCG-UHFFFAOYSA-N 0 2 336.351 2.752 50 0 EFAALN Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000017068529 471955059 /nfs/dbraw/zinc/95/50/59/471955059.db2.gz UZPXNAPDMQDTIN-UHFFFAOYSA-N 0 2 333.335 2.857 50 0 EFAALN O=C(Cc1csc(Nc2ncccn2)n1)NCc1cccs1 ZINC000044227671 472290859 /nfs/dbraw/zinc/29/08/59/472290859.db2.gz AUKOPDYNKQMBCR-UHFFFAOYSA-N 0 2 331.426 2.597 50 0 EFAALN Cc1ccc2[nH]c(CCC(=O)NC3(C(=O)[O-])CCCC3)[nH+]c2c1C ZINC000244884271 474568748 /nfs/dbraw/zinc/56/87/48/474568748.db2.gz YIRVENICFLMQLK-UHFFFAOYSA-N 0 2 329.400 2.626 50 0 EFAALN CC(=O)Nc1cc(C(=O)[O-])cc2[nH+]cn(Cc3ccc(F)cc3)c21 ZINC000299764509 476152666 /nfs/dbraw/zinc/15/26/66/476152666.db2.gz IJMIGFZEDLMQQA-UHFFFAOYSA-N 0 2 327.315 2.880 50 0 EFAALN CC(C)n1cc[nH+]c1CN1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)[O-] ZINC000534676263 478170323 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O=C([O-])c1ccc[nH+]c1N1CCC2(CC1)OCCc1sccc12 ZINC001704311728 1417903991 /nfs/dbraw/zinc/90/39/91/1417903991.db2.gz AQTQSMRZUKGPIF-UHFFFAOYSA-N 0 2 330.409 2.910 50 0 EFAALN Cc1ccc([C@H](C(=O)[O-])[N@H+](C)Cc2ccccn2)c(-n2cccn2)c1 ZINC000095368380 717487201 /nfs/dbraw/zinc/48/72/01/717487201.db2.gz RVZCNHLYIUQKPQ-GOSISDBHSA-N 0 2 336.395 2.833 50 0 EFAALN Cc1ccc([C@H](C(=O)[O-])[N@@H+](C)Cc2ccccn2)c(-n2cccn2)c1 ZINC000095368380 717487206 /nfs/dbraw/zinc/48/72/06/717487206.db2.gz RVZCNHLYIUQKPQ-GOSISDBHSA-N 0 2 336.395 2.833 50 0 EFAALN CCn1c2ccccc2c(O)c(C(=O)Nc2ccccc2OC)c1=O ZINC000100453912 219099915 /nfs/dbraw/zinc/09/99/15/219099915.db2.gz NQLWUPNWOLNOIY-UHFFFAOYSA-N 0 2 338.363 2.988 50 0 EFAALN CCCn1c2ccccc2c(O)c(C(=O)Nc2ccccc2N)c1=O ZINC000100498573 219100561 /nfs/dbraw/zinc/10/05/61/219100561.db2.gz OAEMXEVJLKVPSS-UHFFFAOYSA-N 0 2 337.379 2.952 50 0 EFAALN COc1ccccc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3 ZINC000100662958 219104003 /nfs/dbraw/zinc/10/40/03/219104003.db2.gz 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ZINC000072164890 216054472 /nfs/dbraw/zinc/05/44/72/216054472.db2.gz HXKAOCBEESYOJX-UHFFFAOYSA-N 0 2 343.390 2.775 50 0 EFAALN O=C(CCc1cc(=O)[nH]o1)N1CCC[C@@H](COc2ccccc2F)C1 ZINC000072431029 216223914 /nfs/dbraw/zinc/22/39/14/216223914.db2.gz ZBOOQSYMECIMKH-CYBMUJFWSA-N 0 2 348.374 2.770 50 0 EFAALN Cc1nc(C[NH+]2CCC(Oc3ccc(F)cc3C)(C(=O)[O-])CC2)co1 ZINC000072476074 216254724 /nfs/dbraw/zinc/25/47/24/216254724.db2.gz SQAOTPSQNVLWOC-UHFFFAOYSA-N 0 2 348.374 2.929 50 0 EFAALN O=C([O-])CCc1cc2n(n1)CCC[N@H+](Cc1cccc(F)c1F)C2 ZINC000072478421 216256520 /nfs/dbraw/zinc/25/65/20/216256520.db2.gz SLLGVZFDEOTDNF-UHFFFAOYSA-N 0 2 335.354 2.584 50 0 EFAALN O=C([O-])CCc1cc2n(n1)CCC[N@@H+](Cc1cccc(F)c1F)C2 ZINC000072478421 216256524 /nfs/dbraw/zinc/25/65/24/216256524.db2.gz SLLGVZFDEOTDNF-UHFFFAOYSA-N 0 2 335.354 2.584 50 0 EFAALN C[C@@H](Oc1ccccc1C[N@H+](C)Cc1cc(C2CC2)n[nH]1)C(=O)[O-] ZINC000215081423 241106441 /nfs/dbraw/zinc/10/64/41/241106441.db2.gz QJXQRWXUIRLKKN-GFCCVEGCSA-N 0 2 329.400 2.771 50 0 EFAALN C[C@@H](Oc1ccccc1C[N@@H+](C)Cc1cc(C2CC2)n[nH]1)C(=O)[O-] ZINC000215081423 241106446 /nfs/dbraw/zinc/10/64/46/241106446.db2.gz QJXQRWXUIRLKKN-GFCCVEGCSA-N 0 2 329.400 2.771 50 0 EFAALN O=C([O-])c1ccccc1C[NH+]1CCN(C2Cc3ccccc3C2)CC1 ZINC000216258498 241178267 /nfs/dbraw/zinc/17/82/67/241178267.db2.gz TZVNAACEDCLZBT-UHFFFAOYSA-N 0 2 336.435 2.670 50 0 EFAALN Cc1ccc(C[N@H+](C)CC(=O)Nc2nc(C)c(C(=O)[O-])s2)s1 ZINC000244840264 243089561 /nfs/dbraw/zinc/08/95/61/243089561.db2.gz UJZWMIXSKAKGHG-UHFFFAOYSA-N 0 2 339.442 2.590 50 0 EFAALN Cc1ccc(C[N@@H+](C)CC(=O)Nc2nc(C)c(C(=O)[O-])s2)s1 ZINC000244840264 243089566 /nfs/dbraw/zinc/08/95/66/243089566.db2.gz UJZWMIXSKAKGHG-UHFFFAOYSA-N 0 2 339.442 2.590 50 0 EFAALN COc1cccc([C@@H]2CN(c3cc[nH+]cc3F)C[C@H]2C(=O)[O-])c1OC ZINC000091473891 218010515 /nfs/dbraw/zinc/01/05/15/218010515.db2.gz XYGGBQVPTQSAIY-QWHCGFSZSA-N 0 2 346.358 2.543 50 0 EFAALN CN1C(=O)Cc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc21 ZINC000009572737 211102461 /nfs/dbraw/zinc/10/24/61/211102461.db2.gz JOVAJAKROGVMSM-UHFFFAOYSA-N 0 2 342.829 2.721 50 0 EFAALN CC[C@H](C)c1c(O)nc(SCC(=O)Nc2ccccc2)[nH]c1=O ZINC000009334930 211069964 /nfs/dbraw/zinc/06/99/64/211069964.db2.gz CFAAECOUKGUOHH-JTQLQIEISA-N 0 2 333.413 2.720 50 0 EFAALN CCOC(=O)c1cnc(N[C@@H]2N=C(C)c3ccc(C)cc3N2)nc1C ZINC000009109525 211040654 /nfs/dbraw/zinc/04/06/54/211040654.db2.gz KACMDXHXORLIJU-GOSISDBHSA-N 0 2 339.399 2.900 50 0 EFAALN Cc1nnc(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)s1 ZINC000008973075 211024496 /nfs/dbraw/zinc/02/44/96/211024496.db2.gz BIGREGGNNDOJQT-UHFFFAOYSA-N 0 2 335.776 2.848 50 0 EFAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc(C(C)=O)cc1 ZINC000009002273 211029211 /nfs/dbraw/zinc/02/92/11/211029211.db2.gz ALLVCBHXJZDKAG-UHFFFAOYSA-N 0 2 339.394 2.538 50 0 EFAALN Cc1nnc(SCC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)[nH]c1=O ZINC000008753734 211001421 /nfs/dbraw/zinc/00/14/21/211001421.db2.gz WRFZJVDMSKNDAC-CYZMBNFOSA-N 0 2 339.461 2.982 50 0 EFAALN 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KWCMLIROFLWYJX-UHFFFAOYSA-N 0 2 331.191 2.855 50 0 EFAALN COC(=O)[C@]1(C)C[C@@H](C(=O)[O-])[C@@H](c2ccccc2C(F)(F)F)[N@@H+]1C ZINC000012336731 471772550 /nfs/dbraw/zinc/77/25/50/471772550.db2.gz LUVKCSBCHJGBRC-HCKVZZMMSA-N 0 2 345.317 2.715 50 0 EFAALN COC(=O)[C@]1(C)C[C@@H](C(=O)[O-])[C@@H](c2ccccc2C(F)(F)F)[N@H+]1C ZINC000012336731 471772551 /nfs/dbraw/zinc/77/25/51/471772551.db2.gz LUVKCSBCHJGBRC-HCKVZZMMSA-N 0 2 345.317 2.715 50 0 EFAALN COC(=O)[C@]1(C)C[C@H](C(=O)[O-])[C@@H](c2ccccc2C(F)(F)F)[N@@H+]1C ZINC000012336733 471772588 /nfs/dbraw/zinc/77/25/88/471772588.db2.gz LUVKCSBCHJGBRC-NVBFEUDRSA-N 0 2 345.317 2.715 50 0 EFAALN COC(=O)[C@]1(C)C[C@H](C(=O)[O-])[C@@H](c2ccccc2C(F)(F)F)[N@H+]1C ZINC000012336733 471772591 /nfs/dbraw/zinc/77/25/91/471772591.db2.gz LUVKCSBCHJGBRC-NVBFEUDRSA-N 0 2 345.317 2.715 50 0 EFAALN Cc1nnc(SCC(=O)Nc2ccc(C(C)(C)C)cc2)[nH]c1=O ZINC000013465104 471831055 /nfs/dbraw/zinc/83/10/55/471831055.db2.gz SQMJJNQEOZZWIS-UHFFFAOYSA-N 0 2 332.429 2.914 50 0 EFAALN Cc1nnc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)s1 ZINC000014607917 471875421 /nfs/dbraw/zinc/87/54/21/471875421.db2.gz BMQFDFNYPDRWTP-UHFFFAOYSA-N 0 2 344.425 2.608 50 0 EFAALN COC(=O)c1ccccc1NS(=O)(=O)c1cc(C)c(C)cc1OC ZINC000016623554 471944441 /nfs/dbraw/zinc/94/44/41/471944441.db2.gz OARKTFCHMDQTBI-UHFFFAOYSA-N 0 2 349.408 2.899 50 0 EFAALN O=c1[nH]c(Nc2nc3ccccc3o2)nc(O)c1Cc1ccccc1 ZINC000017858925 471965195 /nfs/dbraw/zinc/96/51/95/471965195.db2.gz UESXWRALLWIDID-UHFFFAOYSA-N 0 2 334.335 2.951 50 0 EFAALN O=C1[C@@H]2ON=C(c3ccc(F)cc3)C2=C(O)N1c1ccc(Cl)cc1 ZINC000101344154 472531927 /nfs/dbraw/zinc/53/19/27/472531927.db2.gz CYJVYJJDPLGRDH-UKRRQHHQSA-N 0 2 344.729 2.772 50 0 EFAALN O=C(CCc1cc(=O)[nH]o1)N1CCC(Cc2ccc(F)cc2)CC1 ZINC000077519666 472546467 /nfs/dbraw/zinc/54/64/67/472546467.db2.gz JAJAZIRCBCFRPS-UHFFFAOYSA-N 0 2 332.375 2.933 50 0 EFAALN O=C([O-])C[N@@H+]1CCO[C@@H](CC(c2ccccc2)c2ccccc2)C1 ZINC000071752404 472560449 /nfs/dbraw/zinc/56/04/49/472560449.db2.gz JUJARXKLNXHYOB-SFHVURJKSA-N 0 2 325.408 2.994 50 0 EFAALN O=C([O-])C[N@H+]1CCO[C@@H](CC(c2ccccc2)c2ccccc2)C1 ZINC000071752404 472560452 /nfs/dbraw/zinc/56/04/52/472560452.db2.gz JUJARXKLNXHYOB-SFHVURJKSA-N 0 2 325.408 2.994 50 0 EFAALN CCc1nnc2c(S(=O)(=O)Nc3ccc(CC)cc3)cccn12 ZINC000062592012 472742717 /nfs/dbraw/zinc/74/27/17/472742717.db2.gz REKCQHUCTQAYAD-UHFFFAOYSA-N 0 2 330.413 2.655 50 0 EFAALN COc1ccccc1NC(=O)Cn1[nH]c(-c2ccc(F)cc2)cc1=O ZINC000049006605 472924562 /nfs/dbraw/zinc/92/45/62/472924562.db2.gz DRLSGWWRPYLOMX-UHFFFAOYSA-N 0 2 341.342 2.630 50 0 EFAALN O=C(c1csc(Nc2ncccn2)n1)N1CCc2ccccc2C1 ZINC000049032156 472926963 /nfs/dbraw/zinc/92/69/63/472926963.db2.gz QARFXGBFUBFPAA-UHFFFAOYSA-N 0 2 337.408 2.875 50 0 EFAALN COC(=O)C1=C(O)c2c(C)c(C(=O)O[C@@H]3CCC[C@H]3C)[nH]c2C[C@H]1C ZINC000239174422 474544772 /nfs/dbraw/zinc/54/47/72/474544772.db2.gz PZUFJJVCCIFCJD-MHWZDGSBSA-N 0 2 347.411 2.833 50 0 EFAALN C[N@@H+]1CCN2CC[NH+](Cc3ccc(Oc4ccccc4)cc3)C[C@H]2C1 ZINC000244787732 474567177 /nfs/dbraw/zinc/56/71/77/474567177.db2.gz QCQYHTRDPNXWEJ-LJQANCHMSA-N 0 2 337.467 2.911 50 0 EFAALN COc1ccc(C[N@H+](C)Cc2nc(CC(C)C)no2)cc1C(=O)[O-] ZINC000670460724 547494048 /nfs/dbraw/zinc/49/40/48/547494048.db2.gz OHMAVABSKOQQLE-UHFFFAOYSA-N 0 2 333.388 2.607 50 0 EFAALN COc1ccc(C[N@@H+](C)Cc2nc(CC(C)C)no2)cc1C(=O)[O-] ZINC000670460724 547494052 /nfs/dbraw/zinc/49/40/52/547494052.db2.gz OHMAVABSKOQQLE-UHFFFAOYSA-N 0 2 333.388 2.607 50 0 EFAALN CCc1nccn1CCCNC(=O)c1cc(=O)c2cccc(F)c2[nH]1 ZINC000823557302 1265388484 /nfs/dbraw/zinc/38/84/84/1265388484.db2.gz LEIOVDBIDWPQOX-UHFFFAOYSA-N 0 2 342.374 2.659 50 0 EFAALN C[C@H](O)c1nc2cc(NC(=O)c3cc(-c4ccccn4)n[nH]3)ccc2[nH]1 ZINC000952990774 1284998487 /nfs/dbraw/zinc/99/84/87/1284998487.db2.gz WYQDOKKMVNFYBO-JTQLQIEISA-N 0 2 348.366 2.654 50 0 EFAALN COc1cc(S(=O)(=O)Nc2cccc3c[nH]nc32)c(OC)cc1C ZINC000004626103 210235884 /nfs/dbraw/zinc/23/58/84/210235884.db2.gz NEXGNDCBHWHOGU-UHFFFAOYSA-N 0 2 347.396 2.689 50 0 EFAALN O=C([O-])[C@H]1CS[C@@H](c2ccc(OC(=O)c3cccs3)cc2)[NH2+]1 ZINC000004556456 210220783 /nfs/dbraw/zinc/22/07/83/210220783.db2.gz OUVLIBMSGYYMKR-YPMHNXCESA-N 0 2 335.406 2.756 50 0 EFAALN Cc1nc2[nH]c(Cc3ccccc3)nn2c(=O)c1Cc1ccccc1 ZINC000100309519 219097061 /nfs/dbraw/zinc/09/70/61/219097061.db2.gz GOFZMZXEUFQNNF-UHFFFAOYSA-N 0 2 330.391 2.908 50 0 EFAALN COC(=O)C1=C(O)c2c(C)c(C(=O)OC3CCCCC3)[nH]c2C[C@@H]1C ZINC000004488719 210201691 /nfs/dbraw/zinc/20/16/91/210201691.db2.gz SOUPFDNQACDAQX-IINYFYTJSA-N 0 2 347.411 2.977 50 0 EFAALN Cc1ccc(N2C(=O)[C@H]3ON=C(c4ccccc4Cl)[C@@H]3C2=O)cc1 ZINC000101360680 219124179 /nfs/dbraw/zinc/12/41/79/219124179.db2.gz QYVBCYZCGXDUJA-HOCLYGCPSA-N 0 2 340.766 2.941 50 0 EFAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1)c2=O ZINC000003311555 210003596 /nfs/dbraw/zinc/00/35/96/210003596.db2.gz XXYDXJYQWAUGQW-UHFFFAOYSA-N 0 2 326.377 2.520 50 0 EFAALN C[N@H+](Cc1cc(-c2cccs2)n[nH]1)Cc1ncccc1C(=O)[O-] ZINC000067841416 215227760 /nfs/dbraw/zinc/22/77/60/215227760.db2.gz MERCKVPXDUSEAE-UHFFFAOYSA-N 0 2 328.397 2.863 50 0 EFAALN C[N@@H+](Cc1cc(-c2cccs2)n[nH]1)Cc1ncccc1C(=O)[O-] ZINC000067841416 215227763 /nfs/dbraw/zinc/22/77/63/215227763.db2.gz MERCKVPXDUSEAE-UHFFFAOYSA-N 0 2 328.397 2.863 50 0 EFAALN O=C(CCc1cc(=O)[nH]o1)N1CCC[C@@H](Nc2cccc(F)c2)C1 ZINC000072137197 216024504 /nfs/dbraw/zinc/02/45/04/216024504.db2.gz BLYBUJIGADQGFV-CQSZACIVSA-N 0 2 333.363 2.555 50 0 EFAALN CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000053943 209391636 /nfs/dbraw/zinc/39/16/36/209391636.db2.gz ZKMFIOCLFNQKNP-UHFFFAOYSA-N 0 2 339.442 2.929 50 0 EFAALN O=c1[nH]c(=S)[nH]c([O-])c1[C@@H]1[NH2+]CCc2c3cc(Cl)ccc3[nH]c21 ZINC000020759752 212169918 /nfs/dbraw/zinc/16/99/18/212169918.db2.gz JUVBSRQOLFUIMA-LBPRGKRZSA-N 0 2 348.815 2.508 50 0 biogenic EFAALN CC(C)=CC[C@@]1(C(=O)[O-])CCCN(C(=O)CCCn2cc[nH+]c2)C1 ZINC000091602745 218030380 /nfs/dbraw/zinc/03/03/80/218030380.db2.gz DFRDNENYQMXLSN-SFHVURJKSA-N 0 2 333.432 2.713 50 0 EFAALN O=C([O-])c1cccc([C@H]2CCCN(C(=O)CCCn3cc[nH+]c3)C2)c1 ZINC000095368538 218301465 /nfs/dbraw/zinc/30/14/65/218301465.db2.gz UMHWFXNIXXPVLH-KRWDZBQOSA-N 0 2 341.411 2.768 50 0 EFAALN Cc1c[nH]c(CN(C)[C@@H](C(=O)[O-])c2c(F)cccc2OC(C)C)[nH+]1 ZINC000095390361 218321774 /nfs/dbraw/zinc/32/17/74/218321774.db2.gz OLCBEBVMBGGCDS-MRXNPFEDSA-N 0 2 335.379 2.902 50 0 EFAALN CCOP(=O)(OCC)C(NC(=O)OC)=C(O)c1ccccc1 ZINC000002682668 286187420 /nfs/dbraw/zinc/18/74/20/286187420.db2.gz WDWBXHJCRBUCSS-ZDUSSCGKSA-N 0 2 329.289 2.818 50 0 EFAALN O=S(=O)(Cc1ccccc1)NN=c1[nH]c2ccccc2nc1Cl ZINC000000984178 262519124 /nfs/dbraw/zinc/51/91/24/262519124.db2.gz SXADBPDDEWLWOA-UHFFFAOYSA-N 0 2 348.815 2.730 50 0 EFAALN O=C1[C@@H]2ON=C(c3ccc(Cl)cc3)C2=C(O)N1c1ccc(F)cc1 ZINC000101500110 275028776 /nfs/dbraw/zinc/02/87/76/275028776.db2.gz BKPXFHDRFFXARJ-UKRRQHHQSA-N 0 2 344.729 2.772 50 0 EFAALN CN1C(=O)c2nc3cc(C(C)(C)C)[nH]n3c(=O)c2[C@@H]1c1ccccc1 ZINC000000155002 471329089 /nfs/dbraw/zinc/32/90/89/471329089.db2.gz ZUGNGRNMDDXGSV-INIZCTEOSA-N 0 2 336.395 2.907 50 0 EFAALN CC(C)CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000280298 471342406 /nfs/dbraw/zinc/34/24/06/471342406.db2.gz KYDYGFSNGUGIOG-UHFFFAOYSA-N 0 2 339.442 2.929 50 0 EFAALN CCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000483078 471365638 /nfs/dbraw/zinc/36/56/38/471365638.db2.gz NRANOBLSNMLVEI-UHFFFAOYSA-N 0 2 325.415 2.683 50 0 EFAALN O=C(Nc1cccc(O)c1)c1c(O)n2c3c(cccc3c1=O)CCC2 ZINC000001322460 471384801 /nfs/dbraw/zinc/38/48/01/471384801.db2.gz YSFHGIGYHAHTGU-UHFFFAOYSA-N 0 2 336.347 2.611 50 0 EFAALN CCOC(=O)[C@@](NC(=O)CC)(Nc1ccccc1F)C(F)(F)F ZINC000001856269 471399217 /nfs/dbraw/zinc/39/92/17/471399217.db2.gz BAXVDNKZDAGOTJ-ZDUSSCGKSA-N 0 2 336.285 2.586 50 0 biogenic EFAALN CCOC(=O)[C@](NC(=O)CC)(Nc1ccccc1F)C(F)(F)F ZINC000002270803 471404566 /nfs/dbraw/zinc/40/45/66/471404566.db2.gz BAXVDNKZDAGOTJ-CYBMUJFWSA-N 0 2 336.285 2.586 50 0 biogenic EFAALN Cc1ccc(S(=O)(=O)Nc2ncn(Cc3ccccc3C)n2)cc1 ZINC000002778743 471420308 /nfs/dbraw/zinc/42/03/08/471420308.db2.gz DVPUVZLLFVWFHL-UHFFFAOYSA-N 0 2 342.424 2.744 50 0 EFAALN COc1ccc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc1 ZINC000004703566 471471986 /nfs/dbraw/zinc/47/19/86/471471986.db2.gz IOMNVVRUZWGARE-UHFFFAOYSA-N 0 2 342.395 2.842 50 0 EFAALN COc1ccccc1NC(=O)c1c(O)n2c3c(cccc3c1=O)CC2 ZINC000005729877 471518665 /nfs/dbraw/zinc/51/86/65/471518665.db2.gz JCKJAFKESDMTLD-UHFFFAOYSA-N 0 2 336.347 2.524 50 0 EFAALN CCOc1cc(S(=O)(=O)Nc2ccccn2)c(OCC)cc1C ZINC000012560566 471782778 /nfs/dbraw/zinc/78/27/78/471782778.db2.gz CHWLWSKUOZIVIT-UHFFFAOYSA-N 0 2 336.413 2.988 50 0 EFAALN CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1F ZINC000014257130 471866817 /nfs/dbraw/zinc/86/68/17/471866817.db2.gz QUGMQXNOIJOXQJ-UHFFFAOYSA-N 0 2 341.335 2.942 50 0 EFAALN COC(=O)c1sccc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000018069285 471968009 /nfs/dbraw/zinc/96/80/09/471968009.db2.gz KJVFBQUJFMDZCF-UHFFFAOYSA-N 0 2 331.802 2.989 50 0 EFAALN O=C(c1c[nH]c2ccc(OC(F)(F)F)cc2c1=O)N1CCCC1 ZINC000044903307 472351130 /nfs/dbraw/zinc/35/11/30/472351130.db2.gz PPPWDNGCXKDPLT-UHFFFAOYSA-N 0 2 326.274 2.663 50 0 EFAALN Cc1cccc2[nH]c([C@@H]3CCC[N@@H+]3Cc3c[nH]nc3C(=O)[O-])nc21 ZINC000071759456 472561205 /nfs/dbraw/zinc/56/12/05/472561205.db2.gz RDCKLWIIYYUNCD-ZDUSSCGKSA-N 0 2 325.372 2.630 50 0 EFAALN Cc1cccc2[nH]c([C@@H]3CCC[N@H+]3Cc3c[nH]nc3C(=O)[O-])nc21 ZINC000071759456 472561208 /nfs/dbraw/zinc/56/12/08/472561208.db2.gz RDCKLWIIYYUNCD-ZDUSSCGKSA-N 0 2 325.372 2.630 50 0 EFAALN Cc1cccc2nc([C@@H]3CCC[N@@H+]3Cc3c[nH]nc3C(=O)[O-])[nH]c21 ZINC000071759456 472561215 /nfs/dbraw/zinc/56/12/15/472561215.db2.gz RDCKLWIIYYUNCD-ZDUSSCGKSA-N 0 2 325.372 2.630 50 0 EFAALN Cc1cccc2nc([C@@H]3CCC[N@H+]3Cc3c[nH]nc3C(=O)[O-])[nH]c21 ZINC000071759456 472561218 /nfs/dbraw/zinc/56/12/18/472561218.db2.gz RDCKLWIIYYUNCD-ZDUSSCGKSA-N 0 2 325.372 2.630 50 0 EFAALN Cc1c(Br)cc(Br)c2[nH+]c(C(=O)[O-])cn21 ZINC000095215791 473190012 /nfs/dbraw/zinc/19/00/12/473190012.db2.gz AGSFTASOGGIOTQ-UHFFFAOYSA-N 0 2 333.967 2.866 50 0 EFAALN Cn1cc[nH+]c1CN(Cc1cc(Cl)ccc1OCC(=O)[O-])C1CC1 ZINC000215806890 474139853 /nfs/dbraw/zinc/13/98/53/474139853.db2.gz PDPHHORNBQHGIZ-UHFFFAOYSA-N 0 2 349.818 2.702 50 0 EFAALN CC(C)COc1ccccc1C[N@H+](C)Cc1cnc(C(=O)[O-])cn1 ZINC001772712517 1249301987 /nfs/dbraw/zinc/30/19/87/1249301987.db2.gz TXNCHRZAMMAHCL-UHFFFAOYSA-N 0 2 329.400 2.842 50 0 EFAALN CC(C)COc1ccccc1C[N@@H+](C)Cc1cnc(C(=O)[O-])cn1 ZINC001772712517 1249301998 /nfs/dbraw/zinc/30/19/98/1249301998.db2.gz TXNCHRZAMMAHCL-UHFFFAOYSA-N 0 2 329.400 2.842 50 0 EFAALN COc1cc(=O)c2c(O)c(O)c([C@@H]3CC=C(OC)C(=O)C3)oc-2c1 ZINC000100057274 219089848 /nfs/dbraw/zinc/08/98/48/219089848.db2.gz OIZRJFXNIACEIR-MRVPVSSYSA-N 0 2 332.308 2.672 50 0 EFAALN COc1cc(O)c2c(c1)oc([C@@H]1CC=C(OC)C(=O)C1)c(O)c2=O ZINC000100057274 219089850 /nfs/dbraw/zinc/08/98/50/219089850.db2.gz OIZRJFXNIACEIR-MRVPVSSYSA-N 0 2 332.308 2.672 50 0 EFAALN CCCCCOc1ccc(NC(=O)C[C@H]2SC(=N)NC2=O)cc1 ZINC000004181065 210140138 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C[C@@H](Oc1ccc(C[N@@H+]2CCOC(C)(C)C2)cc1Cl)C(=O)[O-] ZINC000670469557 547495250 /nfs/dbraw/zinc/49/52/50/547495250.db2.gz YJGYBTGJTPBOIT-LLVKDONJSA-N 0 2 327.808 2.803 50 0 EFAALN C[C@@H](Oc1ccc(C[N@H+]2CCOC(C)(C)C2)cc1Cl)C(=O)[O-] ZINC000670469557 547495254 /nfs/dbraw/zinc/49/52/54/547495254.db2.gz YJGYBTGJTPBOIT-LLVKDONJSA-N 0 2 327.808 2.803 50 0 EFAALN Cc1[nH+]c(C(C)(C)C)nc(NC[C@@H](C(=O)[O-])C2CCOCC2)c1C ZINC000685941576 550197538 /nfs/dbraw/zinc/19/75/38/550197538.db2.gz ZJRSODDMEIAFGF-CQSZACIVSA-N 0 2 335.448 2.930 50 0 EFAALN Cc1cc(NCc2cccc(-c3nnn[n-]3)c2)nc(-c2cccnc2)[nH+]1 ZINC000065451704 1424381696 /nfs/dbraw/zinc/38/16/96/1424381696.db2.gz NHQYVQJZLIVLGY-UHFFFAOYSA-N 0 2 344.382 2.639 50 0 EFAALN Cc1nc(C[NH+]2CCC(Oc3cc(C)ccc3F)(C(=O)[O-])CC2)co1 ZINC000072433558 216228236 /nfs/dbraw/zinc/22/82/36/216228236.db2.gz WLUUJARFICWBII-UHFFFAOYSA-N 0 2 348.374 2.929 50 0 EFAALN c1cn(CCOc2ccc(CN3CC[N@@H+]4CCCC[C@H]4C3)cc2)c[nH+]1 ZINC000225418865 201034158 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O=C([O-])C1(n2ccc(-c3ccco3)n2)CCN(c2cccc[nH+]2)CC1 ZINC000072470822 203230780 /nfs/dbraw/zinc/23/07/80/203230780.db2.gz KEOMXXHDLWSXLH-UHFFFAOYSA-N 0 2 338.367 2.618 50 0 EFAALN CCOC(=O)c1cc(Br)c(O)c(Br)c1O ZINC000000391463 206236065 /nfs/dbraw/zinc/23/60/65/206236065.db2.gz MADHLNMZOUVVMI-UHFFFAOYSA-N 0 2 339.967 2.800 50 0 EFAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCCOC(C)C)c2=O ZINC000012415767 211373611 /nfs/dbraw/zinc/37/36/11/211373611.db2.gz VGQZZXDIABMUSA-UHFFFAOYSA-N 0 2 336.413 2.661 50 0 EFAALN Cc1cc(NS(=O)(=O)c2ccccc2F)n(-c2ccccn2)n1 ZINC000008992977 211028885 /nfs/dbraw/zinc/02/88/85/211028885.db2.gz OMRIZYJCSMYKGP-UHFFFAOYSA-N 0 2 332.360 2.516 50 0 EFAALN O=C([O-])c1ccc(-c2ccc(F)cc2)[nH+]c1N1CCC[C@@H](CO)C1 ZINC000299790918 258097096 /nfs/dbraw/zinc/09/70/96/258097096.db2.gz CXTIZCXXUJFRGE-GFCCVEGCSA-N 0 2 330.359 2.795 50 0 EFAALN Cn1c(O)c(C2c3ccccc3Oc3ccccc32)c(=O)n(C)c1=O ZINC000002837442 289790973 /nfs/dbraw/zinc/79/09/73/289790973.db2.gz KKAHMQFUFLHHLI-UHFFFAOYSA-N 0 2 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ZINC000426428337 247279619 /nfs/dbraw/zinc/27/96/19/247279619.db2.gz NUHBEXUTALGWNP-VNHYZAJKSA-N 0 2 343.427 2.919 50 0 EFAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Cl)cn2)c1 ZINC000004970441 210344261 /nfs/dbraw/zinc/34/42/61/210344261.db2.gz LISMGZQCNCXMRB-UHFFFAOYSA-N 0 2 328.777 2.553 50 0 EFAALN Cc1cccc(NC(=O)CSc2nc3[nH]c(O)cc(=O)c3s2)c1 ZINC000004945703 210336738 /nfs/dbraw/zinc/33/67/38/210336738.db2.gz VMCSCJUVYIOWFY-UHFFFAOYSA-N 0 2 347.421 2.729 50 0 EFAALN O=C([O-])c1cccc(N2CC[C@@]3(C2)CCCN(C2CCCC2)C3=O)[nH+]1 ZINC000091411529 304262508 /nfs/dbraw/zinc/26/25/08/304262508.db2.gz BENWRPHUDFAKRT-LJQANCHMSA-N 0 2 343.427 2.541 50 0 EFAALN Cn1cc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cn1 ZINC000253409782 302921326 /nfs/dbraw/zinc/92/13/26/302921326.db2.gz MJXMOUYFVCVRTE-HNNXBMFYSA-N 0 2 348.358 2.798 50 0 EFAALN Cc1noc(C)c1[C@H](C(=O)[O-])[N@H+](C)Cc1ccc2nsnc2c1 ZINC000095515210 473217824 /nfs/dbraw/zinc/21/78/24/473217824.db2.gz CGSUJSWBBGZRRI-CQSZACIVSA-N 0 2 332.385 2.554 50 0 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/nfs/dbraw/zinc/56/20/40/471562040.db2.gz NNVCGTPHDGGWDD-UHFFFAOYSA-N 0 2 326.324 2.724 50 0 EFAALN O=S(=O)(Nc1ccc(Br)cn1)c1ccc(F)c(F)c1 ZINC000006706438 471562425 /nfs/dbraw/zinc/56/24/25/471562425.db2.gz OPCPBMYCPGYVOF-UHFFFAOYSA-N 0 2 349.156 2.923 50 0 EFAALN CCc1ccc(NS(=O)(=O)c2ccsc2C(=O)OC)cc1 ZINC000006913886 471578210 /nfs/dbraw/zinc/57/82/10/471578210.db2.gz MYGNZEDRDKSTFK-UHFFFAOYSA-N 0 2 325.411 2.898 50 0 EFAALN COC(=O)C1=C(O)c2c(C)c(C(=O)O[C@@H]3CCC[C@@H]3C)[nH]c2C[C@H]1C ZINC000013152788 471819073 /nfs/dbraw/zinc/81/90/73/471819073.db2.gz PZUFJJVCCIFCJD-PJQZNRQZSA-N 0 2 347.411 2.833 50 0 EFAALN O=c1[nH]c(Nc2ccc3c(c2)OCO3)nnc1Cc1ccc(F)cc1 ZINC000016777513 471949400 /nfs/dbraw/zinc/94/94/00/471949400.db2.gz PJBIAMRGSBYOPH-UHFFFAOYSA-N 0 2 340.314 2.779 50 0 EFAALN O=C(Nn1c(=O)c2c3c(sc2[nH]c1=S)CCC3)c1ccco1 ZINC000017068569 471954918 /nfs/dbraw/zinc/95/49/18/471954918.db2.gz JYYHMEDKTHLMQS-UHFFFAOYSA-N 0 2 333.394 2.586 50 0 EFAALN CCCCCCNC(C)=C1C(=O)NC(=O)N(c2ccccc2)C1=O 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