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-])[C@@H]1CCCCN1Cc1ccc(Cl)cc1Cl ZINC000003754684 368519790 /nfs/dbraw/zinc/51/97/90/368519790.db2.gz SOGZMKJSKYPEKU-LBPRGKRZSA-N -1 1 288.174 3.433 40 0 CGABMM COC(=O)c1[n-]c2cc(C)sc2c1Br ZINC000013535398 368655805 /nfs/dbraw/zinc/65/58/05/368655805.db2.gz OHKJQMYSGIVGBO-UHFFFAOYSA-N -1 1 274.139 3.087 40 0 CGABMM O=C([O-])C1CCN(Cc2ccc(Cl)cc2Cl)CC1 ZINC000003747633 169909946 /nfs/dbraw/zinc/90/99/46/169909946.db2.gz QQLHPDDWFJFRBL-UHFFFAOYSA-N -1 1 288.174 3.290 40 0 CGABMM C[C@H]1CC[C@@H]2[C@@H](C1)c1c(=O)[n-]c(=S)[nH]c1OC2(C)C ZINC000004620368 290622965 /nfs/dbraw/zinc/62/29/65/290622965.db2.gz MVQNYAVCKZEBAM-DJLDLDEBSA-N -1 1 280.393 3.123 40 0 CGABMM CCCCc1ccc(-n2ncc3c2nc[n-]c3=S)cc1 ZINC000085398043 179050646 /nfs/dbraw/zinc/05/06/46/179050646.db2.gz YHBMLKACQFCOLZ-UHFFFAOYSA-N -1 1 284.388 3.447 40 0 CGABMM Cc1c2c([O-])cc(O)cc2oc(=O)c1-c1ccccc1 ZINC000002573898 368466367 /nfs/dbraw/zinc/46/63/67/368466367.db2.gz ZKOFZYMXJHXIOK-UHFFFAOYSA-N -1 1 268.268 3.180 40 0 CGABMM O=C1Nc2ccccc2[C@H]1Cc1ccc([O-])c(Cl)c1 ZINC000217473520 376174944 /nfs/dbraw/zinc/17/49/44/376174944.db2.gz ULYGTCJTFINYBV-LLVKDONJSA-N -1 1 273.719 3.324 40 0 CGABMM S=c1[n-]nc(-c2ccccc2)n1NCc1ccsc1 ZINC000007601545 170292852 /nfs/dbraw/zinc/29/28/52/170292852.db2.gz UZNWSYBLDGWMLB-UHFFFAOYSA-N -1 1 288.401 3.413 40 0 CGABMM Cc1n[n-]c(=S)n1NCc1ccc(-c2ccccc2)o1 ZINC000007602125 170292874 /nfs/dbraw/zinc/29/28/74/170292874.db2.gz JGRPOUNVSKUGHY-UHFFFAOYSA-N -1 1 286.360 3.253 40 0 CGABMM CCCc1n[n-]c(=S)n1NC/C=C/c1ccccc1 ZINC000007601300 170292937 /nfs/dbraw/zinc/29/29/37/170292937.db2.gz OJFIWULSLAQPSJ-UXBLZVDNSA-N -1 1 274.393 3.150 40 0 CGABMM COc1ccc(CCC(=O)c2ccc([O-])cc2)c(OC)c1 ZINC000013341184 368651561 /nfs/dbraw/zinc/65/15/61/368651561.db2.gz RSAIVLRELNGZEY-UHFFFAOYSA-N -1 1 286.327 3.225 40 0 biogenic,in-vitro CGABMM COc1ccc2c(c1)c([O-])cn2C(=O)OC(C)(C)C ZINC000080443507 369988444 /nfs/dbraw/zinc/98/84/44/369988444.db2.gz XCHZZAHGYCHJQG-UHFFFAOYSA-N -1 1 263.293 3.139 40 0 CGABMM Cc1ccc2nc(SCc3ccc(C(=O)[O-])o3)[nH]c2c1 ZINC000011851397 170448062 /nfs/dbraw/zinc/44/80/62/170448062.db2.gz OBSKTLBJAUYMAX-UHFFFAOYSA-N -1 1 288.328 3.455 40 0 CGABMM Cc1n[n-]c(=S)n1NCc1cccc2ccccc21 ZINC000017744294 230371941 /nfs/dbraw/zinc/37/19/41/230371941.db2.gz IAVRNFBZLRZZEM-UHFFFAOYSA-N -1 1 270.361 3.146 40 0 CGABMM Cc1cc(N)c([N-]S(=O)(=O)c2ccccc2)cc1Cl ZINC000216934527 376170248 /nfs/dbraw/zinc/17/02/48/376170248.db2.gz YXYYDZNPWDHNKP-UHFFFAOYSA-N -1 1 296.779 3.031 40 0 CGABMM O=c1cc([O-])[nH]c2c(Cl)ccc(Br)c12 ZINC000606296616 348173654 /nfs/dbraw/zinc/17/36/54/348173654.db2.gz BVGZTVLGRFQCOB-UHFFFAOYSA-N -1 1 274.501 3.062 40 0 CGABMM COc1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000002571738 368467029 /nfs/dbraw/zinc/46/70/29/368467029.db2.gz BFBMAGIYZYHBGF-UHFFFAOYSA-N -1 1 274.160 3.007 40 0 CGABMM Cc1sc2nc(C(C)C)n3c(=S)[n-]nc3c2c1C ZINC000005721864 368564284 /nfs/dbraw/zinc/56/42/84/368564284.db2.gz ZJBFGAHIHYWDAD-UHFFFAOYSA-N -1 1 278.406 3.368 40 0 CGABMM CCc1c(C)nc(S/C=C/c2ccccc2)[n-]c1=O ZINC000011329209 368590695 /nfs/dbraw/zinc/59/06/95/368590695.db2.gz VKHKFLAERNIPJX-MDZDMXLPSA-N -1 1 272.373 3.404 40 0 CGABMM Cc1cc(F)ccc1S(=O)(=O)[N-]c1cccc(F)c1 ZINC000074931869 369891527 /nfs/dbraw/zinc/89/15/27/369891527.db2.gz ULDBSAYTTCGHMN-UHFFFAOYSA-N -1 1 283.299 3.074 40 0 CGABMM Cc1cc(S(=O)(=O)[N-]c2cccc(F)c2)ccc1F ZINC000074931867 369891750 /nfs/dbraw/zinc/89/17/50/369891750.db2.gz KAODQCUHWCJUQG-UHFFFAOYSA-N -1 1 283.299 3.074 40 0 CGABMM Fc1ccc(OC(F)(F)F)c2[n-]c(Cl)nc21 ZINC000258840113 397669839 /nfs/dbraw/zinc/66/98/39/397669839.db2.gz YZOJWESVRGAKLR-UHFFFAOYSA-N -1 1 254.570 3.254 40 0 CGABMM CCc1nc(SCc2ccc(C)cc2)[n-]c(=O)c1C ZINC000004861231 170032282 /nfs/dbraw/zinc/03/22/82/170032282.db2.gz DFVCOJUQDXMNQN-UHFFFAOYSA-N -1 1 274.389 3.241 40 0 CGABMM CCCc1n[n-]c(=S)n1NCc1ccc(CC)cc1 ZINC000007601341 170292728 /nfs/dbraw/zinc/29/27/28/170292728.db2.gz XWTJJHCZSWBCNZ-UHFFFAOYSA-N -1 1 276.409 3.199 40 0 CGABMM Cc1ccc(-c2cc(=O)[n-]c(Nc3ccccc3)n2)cc1 ZINC000009264680 170369354 /nfs/dbraw/zinc/36/93/54/170369354.db2.gz TVUAAIQZWPJTCM-UHFFFAOYSA-N -1 1 277.327 3.489 40 0 CGABMM O=c1cc([O-])c(-c2cc(F)ccc2F)c(Cl)[nH]1 ZINC000585090210 346724779 /nfs/dbraw/zinc/72/47/79/346724779.db2.gz MTPLJZQUUVDOTH-UHFFFAOYSA-N -1 1 257.623 3.091 40 0 CGABMM COc1ccc(C(=O)c2ccc(Cl)cc2)c([O-])c1OC ZINC000001594158 368422082 /nfs/dbraw/zinc/42/20/82/368422082.db2.gz PQLXTWORZZAKOC-UHFFFAOYSA-N -1 1 292.718 3.294 40 0 CGABMM Fc1ccc(Cn2c3ccccc3n3c([S-])nnc23)cc1 ZINC000013534366 368655816 /nfs/dbraw/zinc/65/58/16/368655816.db2.gz QDDPSXQWNVPDHL-UHFFFAOYSA-N -1 1 298.346 3.160 40 0 CGABMM CCn1c(-c2cc3ccccc3cc2O)n[n-]c1=S ZINC000018098916 368738966 /nfs/dbraw/zinc/73/89/66/368738966.db2.gz MGJTUWIRWFUWOF-UHFFFAOYSA-N -1 1 271.345 3.486 40 0 CGABMM O=C([O-])[C@@H]1CCCCN1Cc1c(Cl)cccc1Cl ZINC000003755691 391918958 /nfs/dbraw/zinc/91/89/58/391918958.db2.gz VJOZKEXZPIADML-LBPRGKRZSA-N -1 1 288.174 3.433 40 0 CGABMM CC(C)=CCC[C@H](C)CC[C@@H]1N[C@H](C(=O)[O-])CS1 ZINC000005575299 170115521 /nfs/dbraw/zinc/11/55/21/170115521.db2.gz KOUDOIHOIIJXNZ-RWMBFGLXSA-N -1 1 271.426 3.265 40 0 CGABMM CCCc1n[n-]c(=S)n1NCc1ccc(Cl)cc1 ZINC000007601261 170292395 /nfs/dbraw/zinc/29/23/95/170292395.db2.gz RHYWYISKXOHCAM-UHFFFAOYSA-N -1 1 282.800 3.290 40 0 CGABMM CCOc1cc(Cl)c(Br)c(C=O)c1[O-] ZINC000000570202 368389207 /nfs/dbraw/zinc/38/92/07/368389207.db2.gz XJVFMUIVVLNGCT-UHFFFAOYSA-N -1 1 279.517 3.019 40 0 CGABMM CCCCOC(=O)c1cc(Cl)c([O-])c(OC)c1 ZINC000001747258 368436719 /nfs/dbraw/zinc/43/67/19/368436719.db2.gz DIVMDOLWRYXUNN-UHFFFAOYSA-N -1 1 258.701 3.011 40 0 CGABMM O=C([O-])C1CCN(Cc2cccc(C(F)(F)F)c2)CC1 ZINC000003747644 368518389 /nfs/dbraw/zinc/51/83/89/368518389.db2.gz DHUNLMORYJWVHS-UHFFFAOYSA-N -1 1 287.281 3.002 40 0 CGABMM S=c1[n-]nc(-c2ccccc2)n1NCc1ccccc1 ZINC000007601452 170292637 /nfs/dbraw/zinc/29/26/37/170292637.db2.gz ADYUSBWERKWFHO-UHFFFAOYSA-N -1 1 282.372 3.351 40 0 CGABMM CCc1c(C)[n-]n(-c2ccc(Br)cc2)c1=O ZINC000100164259 370273078 /nfs/dbraw/zinc/27/30/78/370273078.db2.gz VCPMDCNPJQMAEU-UHFFFAOYSA-N -1 1 281.153 3.211 40 0 CGABMM Cc1ccccc1CNn1c(=S)[n-]nc1-c1ccncc1 ZINC000007602076 170292705 /nfs/dbraw/zinc/29/27/05/170292705.db2.gz ISNPDOORDHGQDE-UHFFFAOYSA-N -1 1 297.387 3.055 40 0 CGABMM O=c1[n-]c(=S)[nH]cc1Sc1ccc(Cl)cc1 ZINC000008617608 170342828 /nfs/dbraw/zinc/34/28/28/170342828.db2.gz VZSGDEWQFDMPBG-UHFFFAOYSA-N -1 1 270.766 3.276 40 0 CGABMM O=C([O-])c1cc2c([nH]nc2C(F)(F)F)c2ccccc12 ZINC000036533680 304228772 /nfs/dbraw/zinc/22/87/72/304228772.db2.gz ULOLQOQQOPYQIP-UHFFFAOYSA-N -1 1 280.205 3.433 40 0 CGABMM COc1cc(C)c(C=C2SC(=O)[N-]C2=O)cc1C(C)C ZINC000001103994 286204947 /nfs/dbraw/zinc/20/49/47/286204947.db2.gz CJESLNJBPCOGFE-NTUHNPAUSA-N -1 1 291.372 3.451 40 0 CGABMM CCCCc1c(C)[n-]n(-c2ccc(OC)cc2)c1=O ZINC000009939633 170391585 /nfs/dbraw/zinc/39/15/85/170391585.db2.gz RTHNFEUFEYFISK-UHFFFAOYSA-N -1 1 260.337 3.238 40 0 CGABMM CC(C)[C@H]1CC[C@H](C)C[C@H]1OC([O-])=NC(=O)C(F)(F)F ZINC000001255138 368406636 /nfs/dbraw/zinc/40/66/36/368406636.db2.gz YBGMLLFVNLUNHN-IVZWLZJFSA-N -1 1 295.301 3.262 40 0 CGABMM CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)[N-]C(=O)C(F)(F)F ZINC000001255138 368406639 /nfs/dbraw/zinc/40/66/39/368406639.db2.gz YBGMLLFVNLUNHN-IVZWLZJFSA-N -1 1 295.301 3.262 40 0 CGABMM O=C([O-])[C@@H]1CCCN(Cc2cc(Cl)ccc2Cl)C1 ZINC000003749216 368518326 /nfs/dbraw/zinc/51/83/26/368518326.db2.gz QHOMOPHLRPTHDF-SECBINFHSA-N -1 1 288.174 3.290 40 0 CGABMM COc1cc(C(=S)N2CCC(C)CC2)cc(Cl)c1[O-] ZINC000006348765 344864561 /nfs/dbraw/zinc/86/45/61/344864561.db2.gz PBCPONHBRPPDPR-UHFFFAOYSA-N -1 1 299.823 3.462 40 0 CGABMM CC(=O)Nc1cccc(-c2cc(=O)c3ccccc3o2)c1[O-] ZINC000000034370 368273225 /nfs/dbraw/zinc/27/32/25/368273225.db2.gz UULUSOGICWLJPW-UHFFFAOYSA-N -1 1 295.294 3.124 40 0 CGABMM CCCCC[C@@H](CO)C([O-])(C(F)(F)F)C(F)(F)F ZINC000001637020 391913496 /nfs/dbraw/zinc/91/34/96/391913496.db2.gz QJDIZDFXELTMDN-ZETCQYMHSA-N -1 1 282.224 3.031 40 0 CGABMM CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC([O-])=NC(=O)C(F)(F)F ZINC000004270007 391920738 /nfs/dbraw/zinc/92/07/38/391920738.db2.gz YBGMLLFVNLUNHN-LPEHRKFASA-N -1 1 295.301 3.262 40 0 CGABMM CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)[N-]C(=O)C(F)(F)F ZINC000004270007 391920747 /nfs/dbraw/zinc/92/07/47/391920747.db2.gz YBGMLLFVNLUNHN-LPEHRKFASA-N -1 1 295.301 3.262 40 0 CGABMM O=C([O-])CN(Cc1cc(Cl)ccc1Cl)C1CC1 ZINC000079420445 392220701 /nfs/dbraw/zinc/22/07/01/392220701.db2.gz DXSBOONDYWSNJC-UHFFFAOYSA-N -1 1 274.147 3.042 40 0 CGABMM O=C(C1=NNC[C@@H]1c1ccccc1)c1ccc([O-])cc1 ZINC000004726275 170006852 /nfs/dbraw/zinc/00/68/52/170006852.db2.gz VZAMERZCXOLQQH-CABCVRRESA-N -1 1 266.300 3.193 40 0 CGABMM CCN(CC)c1ccc(C=C2SC(=S)[N-]C2=O)o1 ZINC000039127436 260133154 /nfs/dbraw/zinc/13/31/54/260133154.db2.gz CIQINRNMPRJBFD-VQHVLOKHSA-N -1 1 282.390 3.455 40 0 CGABMM O=C1[N-]C(=S)SC1=C1CCNc2ccccc21 ZINC000038160597 280401565 /nfs/dbraw/zinc/40/15/65/280401565.db2.gz GDMHCWFPVPUFAD-CSKARUKUSA-N -1 1 262.359 3.202 40 0 CGABMM CCOc1cc(C(=S)N2CCCC2)cc(Cl)c1[O-] ZINC000006958874 344866093 /nfs/dbraw/zinc/86/60/93/344866093.db2.gz VCFJPEUWBBOEBU-UHFFFAOYSA-N -1 1 285.796 3.216 40 0 CGABMM CCOC(=O)c1[n-]c2ccccc2c(=O)c1-c1ccccc1 ZINC000004962579 368560558 /nfs/dbraw/zinc/56/05/58/368560558.db2.gz ZOFYYWSWRBFHSZ-UHFFFAOYSA-N -1 1 293.322 3.372 40 0 CGABMM Cc1cc(=O)[n-]c(SC(=O)c2ccc(Cl)cc2)n1 ZINC000016283695 368711278 /nfs/dbraw/zinc/71/12/78/368711278.db2.gz DODFCJXYOXKUKD-UHFFFAOYSA-N -1 1 280.736 3.077 40 0 CGABMM [O-]c1cc(I)ccc1C(F)(F)F ZINC000095723391 370201802 /nfs/dbraw/zinc/20/18/02/370201802.db2.gz PGTHPJILTDJFGO-UHFFFAOYSA-N -1 1 288.006 3.016 40 0 CGABMM Cc1cccc(-c2cc(=O)[n-]c(Nc3ccccc3)n2)c1 ZINC000020798227 171272590 /nfs/dbraw/zinc/27/25/90/171272590.db2.gz SPXVQWRRBWODCM-UHFFFAOYSA-N -1 1 277.327 3.489 40 0 CGABMM CC(C)Cc1c([O-])[nH]c2ccc(Cl)cc2c1=O ZINC000034429171 344939835 /nfs/dbraw/zinc/93/98/35/344939835.db2.gz KPARBQZODQESBM-UHFFFAOYSA-N -1 1 251.713 3.086 40 0 CGABMM C[C@H](NCc1ccc(-c2cccc(Cl)c2)o1)C(=O)[O-] ZINC000062718012 175673006 /nfs/dbraw/zinc/67/30/06/175673006.db2.gz FHBDLKRENOIQEJ-VIFPVBQESA-N -1 1 279.723 3.163 40 0 CGABMM C[C@H](Cc1cccc2ccccc21)C(C)(C(=O)[O-])C(=O)O ZINC000001593358 368422160 /nfs/dbraw/zinc/42/21/60/368422160.db2.gz IVFDFUPKJFORCS-LLVKDONJSA-N -1 1 286.327 3.194 40 0 CGABMM COc1ccc2ccccc2c1C=C1SC(=O)[N-]C1=O ZINC000003027641 368489735 /nfs/dbraw/zinc/48/97/35/368489735.db2.gz DEXQGOYQECJOKR-MDWZMJQESA-N -1 1 285.324 3.172 40 0 CGABMM CC[C@@H](C)c1ccc(S(=O)(=O)[N-]c2ccncc2)cc1 ZINC000013947597 368671551 /nfs/dbraw/zinc/67/15/51/368671551.db2.gz KEWOTCHTJKABMT-GFCCVEGCSA-N -1 1 290.388 3.396 40 0 CGABMM [O-]c1cc(OC(F)(F)F)c(F)cc1Br ZINC000098210661 370268961 /nfs/dbraw/zinc/26/89/61/370268961.db2.gz UZEPDRJGRUMDPP-UHFFFAOYSA-N -1 1 274.995 3.192 40 0 CGABMM O=C1c2ccccc2-c2cc(Br)c([O-])cc21 ZINC000001609846 285018605 /nfs/dbraw/zinc/01/86/05/285018605.db2.gz GDPRHYMHRAOGCR-UHFFFAOYSA-N -1 1 275.101 3.366 40 0 CGABMM CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC([O-])=NC(=O)C(F)(F)F ZINC000011990670 368602564 /nfs/dbraw/zinc/60/25/64/368602564.db2.gz YBGMLLFVNLUNHN-AEJSXWLSSA-N -1 1 295.301 3.262 40 0 CGABMM CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[N-]C(=O)C(F)(F)F ZINC000011990670 368602568 /nfs/dbraw/zinc/60/25/68/368602568.db2.gz YBGMLLFVNLUNHN-AEJSXWLSSA-N -1 1 295.301 3.262 40 0 CGABMM Fc1ccc(-c2ccc(CNn3cn[n-]c3=S)o2)cc1 ZINC000007602161 170292918 /nfs/dbraw/zinc/29/29/18/170292918.db2.gz FHRSZHQSXCOTKO-UHFFFAOYSA-N -1 1 290.323 3.083 40 0 CGABMM CCN1C(=O)S/C(=C/c2ccc([O-])c(Cl)c2)C1=O ZINC000409101069 261137012 /nfs/dbraw/zinc/13/70/12/261137012.db2.gz PHCZNYAOGAKJMJ-UXBLZVDNSA-N -1 1 283.736 3.102 40 0 CGABMM Nc1cccc2cc(S(=O)(=O)[N-]c3ccccc3)ccc12 ZINC000001669783 368428704 /nfs/dbraw/zinc/42/87/04/368428704.db2.gz RVAZEMXXPMISQY-UHFFFAOYSA-N -1 1 298.367 3.223 40 0 CGABMM S=c1[n-]cnc2c1cnn2-c1ccc(Cl)c(Cl)c1 ZINC000019723934 368761925 /nfs/dbraw/zinc/76/19/25/368761925.db2.gz KWDOTLITGGVSPP-UHFFFAOYSA-N -1 1 297.170 3.411 40 0 CGABMM Cc1ccc(-c2ccc(CN[C@H](C)C(=O)[O-])o2)cc1Cl ZINC000062718058 369629856 /nfs/dbraw/zinc/62/98/56/369629856.db2.gz KDLKCUNLTBFUFZ-SNVBAGLBSA-N -1 1 293.750 3.471 40 0 CGABMM O=S(=O)([N-]c1ccc2sncc2c1)c1ccccc1 ZINC000190156996 375481982 /nfs/dbraw/zinc/48/19/82/375481982.db2.gz MVIQXDTXUVUMNA-UHFFFAOYSA-N -1 1 290.369 3.097 40 0 CGABMM S=c1[n-]ncn1NCc1ccc(-c2ccccc2)cc1 ZINC000007601147 170292389 /nfs/dbraw/zinc/29/23/89/170292389.db2.gz ZFJCZZWOULOFEB-UHFFFAOYSA-N -1 1 282.372 3.351 40 0 CGABMM CCCc1n[n-]c(=S)n1NCc1ccccc1Cl ZINC000007601408 170292735 /nfs/dbraw/zinc/29/27/35/170292735.db2.gz BZAYEBXNVXMJLQ-UHFFFAOYSA-N -1 1 282.800 3.290 40 0 CGABMM COc1cccc2[nH]c([O-])c(-c3ccccc3)c(=O)c21 ZINC000685936998 544109561 /nfs/dbraw/zinc/10/95/61/544109561.db2.gz HOUDKHNJBATBSW-UHFFFAOYSA-N -1 1 267.284 3.322 40 0 CGABMM O=C([O-])[C@H]1CCCN(Cc2cccc(Cl)c2Cl)C1 ZINC000003749210 368518362 /nfs/dbraw/zinc/51/83/62/368518362.db2.gz ZXESDUNCABROJY-JTQLQIEISA-N -1 1 288.174 3.290 40 0 CGABMM O=C1[N-]C(=S)SC1=Cc1c[nH]nc1-c1ccccc1 ZINC000001838812 368439071 /nfs/dbraw/zinc/43/90/71/368439071.db2.gz HTSYSSQYUMWZJK-UXBLZVDNSA-N -1 1 287.369 3.406 40 0 CGABMM CCc1n[n-]c(=S)n1NCc1ccc(C(C)C)cc1 ZINC000008339186 170332300 /nfs/dbraw/zinc/33/23/00/170332300.db2.gz LSZNJCANZZYZSW-UHFFFAOYSA-N -1 1 276.409 3.370 40 0 CGABMM O=C([O-])[C@@H](c1ccc(Cl)cc1Cl)N1CCCC1 ZINC000037360375 304096887 /nfs/dbraw/zinc/09/68/87/304096887.db2.gz DXSNXBKXSFYPEP-LLVKDONJSA-N -1 1 274.147 3.215 40 0 CGABMM CC(C)c1nc2c(cnn2-c2ccccc2)c(=S)[n-]1 ZINC000013534272 368656116 /nfs/dbraw/zinc/65/61/16/368656116.db2.gz NSWHKCFWPIVKSZ-UHFFFAOYSA-N -1 1 270.361 3.228 40 0 CGABMM COCCCc1cc(=O)[n-]c(-c2ccccc2Cl)n1 ZINC000217789179 376179556 /nfs/dbraw/zinc/17/95/56/376179556.db2.gz QEZSPGUGEIZZJE-UHFFFAOYSA-N -1 1 278.739 3.082 40 0 CGABMM COc1ccc(-c2cc([O-])c3c(=O)cc(OC)cc-3o2)cc1 ZINC000005733551 170134977 /nfs/dbraw/zinc/13/49/77/170134977.db2.gz LZERJKGWTQYMBB-UHFFFAOYSA-N -1 1 298.294 3.183 40 0 biogenic,in-vitro CGABMM COc1ccc(-c2cc(=O)c3c([O-])cc(OC)cc3o2)cc1 ZINC000005733551 170134978 /nfs/dbraw/zinc/13/49/78/170134978.db2.gz LZERJKGWTQYMBB-UHFFFAOYSA-N -1 1 298.294 3.183 40 0 biogenic,in-vitro CGABMM Cc1cc(Nc2cccc(C(=O)[O-])c2)c2ccccc2n1 ZINC000035206411 172050948 /nfs/dbraw/zinc/05/09/48/172050948.db2.gz NNYVYYHPWHWDGH-UHFFFAOYSA-N -1 1 278.311 3.407 40 0 CGABMM O=Cc1[nH]c(=S)[n-]c(=O)c1Cc1cccc2ccccc21 ZINC000008638161 260032483 /nfs/dbraw/zinc/03/24/83/260032483.db2.gz ZONIZSDKZBBWNC-UHFFFAOYSA-N -1 1 296.351 3.027 40 0 CGABMM [O-]C(C[C@@H](O)c1cccs1)(C(F)(F)F)C(F)(F)F ZINC000002009495 368443466 /nfs/dbraw/zinc/44/34/66/368443466.db2.gz NUOPJVGPZYHERM-RXMQYKEDSA-N -1 1 294.216 3.027 40 0 CGABMM O=C(CCCC(=O)c1ccc(O)cc1)c1ccc([O-])cc1 ZINC000002571472 368466134 /nfs/dbraw/zinc/46/61/34/368466134.db2.gz PCLZJNZZJDVGDM-UHFFFAOYSA-N -1 1 284.311 3.334 40 0 CGABMM CCOc1ccc(-c2nc3ccccc3c(=O)[n-]2)cc1OC ZINC000575410990 377906274 /nfs/dbraw/zinc/90/62/74/377906274.db2.gz RRMGXYBOKIUPBF-UHFFFAOYSA-N -1 1 296.326 3.410 40 0 CGABMM COc1ccccc1-n1[n-]c(C)c(CCC(C)C)c1=O ZINC000009939725 170391767 /nfs/dbraw/zinc/39/17/67/170391767.db2.gz VZQVGWQSIRULBC-UHFFFAOYSA-N -1 1 274.364 3.484 40 0 CGABMM CC(=O)Nc1ccc([O-])c(-c2nc3cc(C)ccc3o2)c1 ZINC000021524408 171316494 /nfs/dbraw/zinc/31/64/94/171316494.db2.gz ZJSCBOZYLNIWPD-UHFFFAOYSA-N -1 1 282.299 3.467 40 0 CGABMM CC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)c([O-])c1 ZINC000000103478 368291287 /nfs/dbraw/zinc/29/12/87/368291287.db2.gz PWDWHIXTCMAJEC-UHFFFAOYSA-N -1 1 282.299 3.467 40 0 CGABMM Cc1c(=O)cc([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000000338216 368343481 /nfs/dbraw/zinc/34/34/81/368343481.db2.gz RHRBRAJIMZYWEB-UHFFFAOYSA-N -1 1 268.268 3.180 40 0 biogenic,in-vitro CGABMM [O-]C(C[C@H](O)c1cccs1)(C(F)(F)F)C(F)(F)F ZINC000001623453 368424811 /nfs/dbraw/zinc/42/48/11/368424811.db2.gz NUOPJVGPZYHERM-YFKPBYRVSA-N -1 1 294.216 3.027 40 0 CGABMM O=C([O-])CCCSc1nc(-c2cccc(Cl)c2)n[nH]1 ZINC000224977435 376289705 /nfs/dbraw/zinc/28/97/05/376289705.db2.gz ADZFXSZFCXGPDO-UHFFFAOYSA-N -1 1 297.767 3.082 40 0 CGABMM Cc1cc(=O)c2c([O-])c(C)c(-c3ccc(O)cc3)oc-2c1 ZINC000004349637 391920786 /nfs/dbraw/zinc/92/07/86/391920786.db2.gz XZJNDLLLZPNPSA-UHFFFAOYSA-N -1 1 282.295 3.488 40 0 CGABMM Cc1cc([O-])c2c(c1)oc(-c1ccc(O)cc1)c(C)c2=O ZINC000004349637 391920792 /nfs/dbraw/zinc/92/07/92/391920792.db2.gz XZJNDLLLZPNPSA-UHFFFAOYSA-N -1 1 282.295 3.488 40 0 CGABMM CCCc1n[n-]c(=S)n1NCc1ccc(C)s1 ZINC000007601316 170292811 /nfs/dbraw/zinc/29/28/11/170292811.db2.gz FKVNRBLUFMPCQA-UHFFFAOYSA-N -1 1 268.411 3.007 40 0 CGABMM Fc1ccccc1-c1ccc(CNn2cn[n-]c2=S)o1 ZINC000007602149 170292903 /nfs/dbraw/zinc/29/29/03/170292903.db2.gz YRARSSYFVSOKRH-UHFFFAOYSA-N -1 1 290.323 3.083 40 0 CGABMM O=c1c(CC2CC2)c([O-])[nH]c2cccc(Br)c12 ZINC000685936838 544109633 /nfs/dbraw/zinc/10/96/33/544109633.db2.gz AKYUDXZANIMRMR-UHFFFAOYSA-N -1 1 294.148 3.361 40 0 CGABMM C[C@H]1CC[C@H]2[C@H](C1)c1c(=O)[n-]c(=S)[nH]c1OC2(C)C ZINC000100768847 278384903 /nfs/dbraw/zinc/38/49/03/278384903.db2.gz MVQNYAVCKZEBAM-CIUDSAMLSA-N -1 1 280.393 3.123 40 0 CGABMM O=C1[N-]C(=S)SC1=C1CCNc2ccccc21 ZINC000017859327 280401576 /nfs/dbraw/zinc/40/15/76/280401576.db2.gz GDMHCWFPVPUFAD-NTMALXAHSA-N -1 1 262.359 3.202 40 0 CGABMM CC(C)N(CC(=O)[O-])Cc1c(Cl)cccc1Cl ZINC000037994909 369134566 /nfs/dbraw/zinc/13/45/66/369134566.db2.gz XTEVZWCHTOHVGH-UHFFFAOYSA-N -1 1 276.163 3.288 40 0 CGABMM O=C([O-])c1ccccc1C(=O)c1cc2ccccc2cc1O ZINC000223813964 376262434 /nfs/dbraw/zinc/26/24/34/376262434.db2.gz BKUROHMZQJXSEB-UHFFFAOYSA-N -1 1 292.290 3.475 40 0 CGABMM CCCc1n[n-]c(=S)n1NCc1sccc1C ZINC000007601323 170292844 /nfs/dbraw/zinc/29/28/44/170292844.db2.gz PPHVLXOXIMFVFQ-UHFFFAOYSA-N -1 1 268.411 3.007 40 0 CGABMM COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1Cl ZINC000000571723 368389187 /nfs/dbraw/zinc/38/91/87/368389187.db2.gz CBJOESXVQKAYEX-UHFFFAOYSA-N -1 1 297.763 3.149 40 0 CGABMM CCCN1C(=O)S/C(=C/c2ccc([O-])c(Cl)c2)C1=O ZINC000006656533 368569283 /nfs/dbraw/zinc/56/92/83/368569283.db2.gz UOEQNEVKASFVDL-YRNVUSSQSA-N -1 1 297.763 3.492 40 0 CGABMM Cn1c(-c2ccc(C(F)(F)F)cc2F)n[n-]c1=S ZINC000228978660 376455694 /nfs/dbraw/zinc/45/56/94/376455694.db2.gz QIZXTLIZBCMELW-UHFFFAOYSA-N -1 1 277.246 3.303 40 0 CGABMM COc1ccc(C)c([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000006270179 170187230 /nfs/dbraw/zinc/18/72/30/170187230.db2.gz QQJQAWAGJMBFAO-UHFFFAOYSA-N -1 1 291.372 3.113 40 0 CGABMM Cc1n[n-]c(=S)n1NCc1cccc(Cl)c1Cl ZINC000007601246 170292253 /nfs/dbraw/zinc/29/22/53/170292253.db2.gz LXUHXSYKVDASJQ-UHFFFAOYSA-N -1 1 289.191 3.300 40 0 CGABMM CC(C)N1CCC[C@@H]1c1csc([N-]c2ncccn2)n1 ZINC000072384617 176388756 /nfs/dbraw/zinc/38/87/56/176388756.db2.gz NSUVACSTHAMCSY-GFCCVEGCSA-N -1 1 289.408 3.222 40 0 CGABMM O=C1[N-]C(=O)C(=CNc2ccc3ccccc3c2)S1 ZINC000618255374 349063680 /nfs/dbraw/zinc/06/36/80/349063680.db2.gz ZMDRJDINDWKZAU-WQLSENKSSA-N -1 1 270.313 3.076 40 0 CGABMM CCc1ccc2[n-]cc3c(=O)n(-c4ccccc4)nc-3c2c1 ZINC000064873727 369660891 /nfs/dbraw/zinc/66/08/91/369660891.db2.gz KLBKFAYOKZBFCN-UHFFFAOYSA-N -1 1 289.338 3.429 40 0 CGABMM COc1ccc(C(O)=CC(=O)C=C([O-])c2ccccc2)cc1 ZINC000100286444 370275830 /nfs/dbraw/zinc/27/58/30/370275830.db2.gz LNAFUYNMMGWAEX-UHFFFAOYSA-N -1 1 296.322 3.110 40 0 CGABMM CC(C)c1ccc(-n2ncc3c2nc[n-]c3=S)cc1 ZINC000019723902 397604548 /nfs/dbraw/zinc/60/45/48/397604548.db2.gz YHUINUMBKJRDIK-UHFFFAOYSA-N -1 1 270.361 3.228 40 0 CGABMM COc1ccc(-n2[n-]c(C)c(CC(C)C)c2=O)cc1 ZINC000009939638 286266159 /nfs/dbraw/zinc/26/61/59/286266159.db2.gz JBYSIQXKMDIPLQ-UHFFFAOYSA-N -1 1 260.337 3.093 40 0 CGABMM O=c1[n-]c(-c2ccccc2)ncc1OCc1ccccc1 ZINC000011612790 368593198 /nfs/dbraw/zinc/59/31/98/368593198.db2.gz WXFACPZNERNEQK-UHFFFAOYSA-N -1 1 278.311 3.016 40 0 CGABMM CCc1ccc([O-])c(C(=O)c2cnn(-c3ccccc3)c2)c1 ZINC000032501325 368933015 /nfs/dbraw/zinc/93/30/15/368933015.db2.gz SFWGSXOWNKDRNM-UHFFFAOYSA-N -1 1 292.338 3.371 40 0 CGABMM S=c1[n-]nc2c3ccccc3nc(Cc3ccccc3)n12 ZINC000035315183 369003175 /nfs/dbraw/zinc/00/31/75/369003175.db2.gz SFXJIDVXAPNULW-UHFFFAOYSA-N -1 1 292.367 3.157 40 0 CGABMM CC(C)[C@H](NCc1ccc(-c2ccccc2)o1)C(=O)[O-] ZINC000062717999 369629053 /nfs/dbraw/zinc/62/90/53/369629053.db2.gz LVRUBXWYTUWCTG-HNNXBMFYSA-N -1 1 273.332 3.145 40 0 CGABMM CC[C@@H](Sc1nc(-c2cccc(Cl)c2)n[nH]1)C(=O)[O-] ZINC000224975743 376290288 /nfs/dbraw/zinc/29/02/88/376290288.db2.gz GQEDOYVHDLOFDI-SECBINFHSA-N -1 1 297.767 3.080 40 0 CGABMM O=C(c1cncc([O-])c1)N(C1CC1)[C@H]1CCc2ccccc21 ZINC000670778118 543157391 /nfs/dbraw/zinc/15/73/91/543157391.db2.gz MHNURTDGTNTXST-KRWDZBQOSA-N -1 1 294.354 3.079 40 0 CGABMM CCOc1ccc(Cl)cc1CNn1c(C)n[n-]c1=S ZINC000008324600 170330899 /nfs/dbraw/zinc/33/08/99/170330899.db2.gz LHTLZERJLBXAOW-UHFFFAOYSA-N -1 1 298.799 3.045 40 0 CGABMM COc1ccc(-c2c(C)c3c([O-])cc(O)cc3oc2=O)cc1 ZINC000002573896 368466922 /nfs/dbraw/zinc/46/69/22/368466922.db2.gz LDPFFBMVNPOFIZ-UHFFFAOYSA-N -1 1 298.294 3.188 40 0 CGABMM Cc1c(Cl)cccc1-c1ccc(CN[C@H](C)C(=O)[O-])o1 ZINC000062718023 369629700 /nfs/dbraw/zinc/62/97/00/369629700.db2.gz VMGVIDQGBJEGQJ-SNVBAGLBSA-N -1 1 293.750 3.471 40 0 CGABMM Cc1cnc([N-]c2nccc([C@@H]3CCCCN3C)n2)s1 ZINC000072377388 392205645 /nfs/dbraw/zinc/20/56/45/392205645.db2.gz UUEIFCQQKDYMLK-LBPRGKRZSA-N -1 1 289.408 3.142 40 0 CGABMM CCCc1n[n-]c(=S)n1NCc1cccc(OCC)c1 ZINC000007601355 170292667 /nfs/dbraw/zinc/29/26/67/170292667.db2.gz DDMWZORRJCDBCC-UHFFFAOYSA-N -1 1 292.408 3.036 40 0 CGABMM CC(C)[C@@H](NCc1ccc(-c2ccccc2)o1)C(=O)[O-] ZINC000062718000 369628173 /nfs/dbraw/zinc/62/81/73/369628173.db2.gz LVRUBXWYTUWCTG-OAHLLOKOSA-N -1 1 273.332 3.145 40 0 CGABMM C[C@@H](NCc1ccc(-c2ccc(Cl)cc2)o1)C(=O)[O-] ZINC000062718009 369629166 /nfs/dbraw/zinc/62/91/66/369629166.db2.gz JNGPQLWCNJYBOZ-SECBINFHSA-N -1 1 279.723 3.163 40 0 CGABMM Cc1noc(C)c1C(C)(C)NCc1cccc(C(=O)[O-])c1 ZINC000263405909 542356625 /nfs/dbraw/zinc/35/66/25/542356625.db2.gz JRLLGHWLTZEBHH-UHFFFAOYSA-N -1 1 288.347 3.015 40 0 CGABMM CCc1ccc(S(=O)(=O)[N-]c2ccc(F)c(F)c2)cc1 ZINC000008105825 170319362 /nfs/dbraw/zinc/31/93/62/170319362.db2.gz MKUDZKCQGITMCR-UHFFFAOYSA-N -1 1 297.326 3.328 40 0 CGABMM Cc1ccc2oc(-c3ccc(NC(N)=S)cc3[O-])nc2c1 ZINC000020154555 171038526 /nfs/dbraw/zinc/03/85/26/171038526.db2.gz CRROLVRLPGZNPA-UHFFFAOYSA-N -1 1 299.355 3.164 40 0 CGABMM CC1(C)CCc2c(O)cc([O-])c(C(=O)c3ccccc3)c2O1 ZINC000087493015 281139446 /nfs/dbraw/zinc/13/94/46/281139446.db2.gz QEIRIDQYHRTGBH-UHFFFAOYSA-N -1 1 298.338 3.432 40 0 biogenic CGABMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1C ZINC000039192802 344957941 /nfs/dbraw/zinc/95/79/41/344957941.db2.gz CLDRNTHLFSJYNI-POHAHGRESA-N -1 1 265.359 3.333 40 0 CGABMM CN(C)C(=O)c1cc(Cl)cc(-c2ccccc2)c1[O-] ZINC000001621213 368424841 /nfs/dbraw/zinc/42/48/41/368424841.db2.gz KOOYAGPJCIQYKN-UHFFFAOYSA-N -1 1 275.735 3.414 40 0 CGABMM C[C@@H](NCc1ccc(-c2ccc(F)c(Cl)c2)o1)C(=O)[O-] ZINC000062718028 369630434 /nfs/dbraw/zinc/63/04/34/369630434.db2.gz TYBSWYXJELFAFP-MRVPVSSYSA-N -1 1 297.713 3.302 40 0 CGABMM Cc1ccc2c3nn(-c4ccccc4)c(=O)c-3c[n-]c2c1C ZINC000048623247 392005762 /nfs/dbraw/zinc/00/57/62/392005762.db2.gz LUORLJRYFSDXOQ-UHFFFAOYSA-N -1 1 289.338 3.484 40 0 CGABMM CC(C)=CCC[C@@H](C)CC[C@H]1N[C@H](C(=O)[O-])CS1 ZINC000005575301 170115452 /nfs/dbraw/zinc/11/54/52/170115452.db2.gz KOUDOIHOIIJXNZ-AGIUHOORSA-N -1 1 271.426 3.265 40 0 CGABMM O=c1cc([O-])[nH]c2c(Cl)c(Cl)c(Cl)cc12 ZINC000039081015 344957376 /nfs/dbraw/zinc/95/73/76/344957376.db2.gz AGHBIYORSHMOFY-UHFFFAOYSA-N -1 1 264.495 3.194 40 0 CGABMM CC(C)c1nc2c(cc(C(=O)[O-])cc2Br)[nH]1 ZINC000084682990 370014732 /nfs/dbraw/zinc/01/47/32/370014732.db2.gz ICVGXPGPSJCHJD-UHFFFAOYSA-N -1 1 283.125 3.147 40 0 CGABMM CC(C)Oc1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000352971574 380061683 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345266055 /nfs/dbraw/zinc/26/60/55/345266055.db2.gz DKJIPZWJNPLICY-UHFFFAOYSA-N -1 1 261.346 3.263 40 0 CGABMM Cc1c(F)ccc(Cl)c1[N-]S(=O)(=O)c1ccoc1 ZINC000336478099 213348897 /nfs/dbraw/zinc/34/88/97/213348897.db2.gz KBPXRRNCFWAWIN-UHFFFAOYSA-N -1 1 289.715 3.181 40 0 CGABMM CCC(=O)C1=C([O-])CC(c2c(C)cc(C)cc2C)CC1=O ZINC000102785162 370311091 /nfs/dbraw/zinc/31/10/91/370311091.db2.gz NTDZIPFHCDSFPE-UHFFFAOYSA-N -1 1 286.371 3.223 40 0 CGABMM CC[C@H](Sc1nc(-c2cccc(Cl)c2)n[nH]1)C(=O)[O-] ZINC000224975781 376289600 /nfs/dbraw/zinc/28/96/00/376289600.db2.gz GQEDOYVHDLOFDI-VIFPVBQESA-N -1 1 297.767 3.080 40 0 CGABMM Nc1cccc(Cl)c1Sc1n[n-]c(C(F)(F)F)n1 ZINC000078406757 177339004 /nfs/dbraw/zinc/33/90/04/177339004.db2.gz UDRIKOAOQJLEMR-UHFFFAOYSA-N -1 1 294.689 3.210 40 0 CGABMM [O-]c1nnc2c(-c3ccccc3)cnn2c1-c1ccccc1 ZINC000575423349 346669908 /nfs/dbraw/zinc/66/99/08/346669908.db2.gz TUDNSXNIFFPSNN-UHFFFAOYSA-N -1 1 288.310 3.164 40 0 CGABMM Cc1ccc2nc(-c3ccc(C(=O)[O-])cc3)[nH]c2c1 ZINC000034017773 368971025 /nfs/dbraw/zinc/97/10/25/368971025.db2.gz LSKRHTPRECHXGN-UHFFFAOYSA-N -1 1 252.273 3.237 40 0 CGABMM O=C([N-]c1nncs1)c1ccc(-c2ccccc2F)o1 ZINC000032502355 368932959 /nfs/dbraw/zinc/93/29/59/368932959.db2.gz RTQBVTCQPDYCKC-UHFFFAOYSA-N -1 1 289.291 3.190 40 0 CGABMM CCc1cccc2c3nn(-c4ccccc4)c(=O)c-3c[n-]c12 ZINC000064874798 369661371 /nfs/dbraw/zinc/66/13/71/369661371.db2.gz QPOGFBHRBJKAMQ-UHFFFAOYSA-N -1 1 289.338 3.429 40 0 CGABMM Nc1cc(Cl)ccc1Sc1n[n-]c(C(F)(F)F)n1 ZINC000078406734 177339113 /nfs/dbraw/zinc/33/91/13/177339113.db2.gz MGXHNEJSTDDJRY-UHFFFAOYSA-N -1 1 294.689 3.210 40 0 CGABMM COc1cc(C(=S)N2CCCCC2)cc(Cl)c1[O-] ZINC000008109277 344871841 /nfs/dbraw/zinc/87/18/41/344871841.db2.gz HCODSYDOUDLIKT-UHFFFAOYSA-N -1 1 285.796 3.216 40 0 CGABMM CC(=O)n1cc([O-])c2cc(Br)c(Cl)cc21 ZINC000071788503 369812284 /nfs/dbraw/zinc/81/22/84/369812284.db2.gz WBHWTHITARKRRS-UHFFFAOYSA-N -1 1 288.528 3.423 40 0 CGABMM O=C([O-])[C@H]1CCCCN1Cc1c(Cl)cccc1Cl ZINC000003755692 304179880 /nfs/dbraw/zinc/17/98/80/304179880.db2.gz VJOZKEXZPIADML-GFCCVEGCSA-N -1 1 288.174 3.433 40 0 CGABMM Cc1c(Cl)cccc1-n1ncc2c1nc[n-]c2=S ZINC000019723907 280231743 /nfs/dbraw/zinc/23/17/43/280231743.db2.gz KFPNWENMYFDJSK-UHFFFAOYSA-N -1 1 276.752 3.066 40 0 CGABMM CCCc1n[n-]c(=S)n1NCc1ccccc1OCC ZINC000007601324 528680539 /nfs/dbraw/zinc/68/05/39/528680539.db2.gz PRSYBVQJOJSNJU-UHFFFAOYSA-N -1 1 292.408 3.036 40 0 CGABMM Cc1ccc(NCc2n[n-]c(=S)n2C)cc1Cl ZINC000006556878 170213311 /nfs/dbraw/zinc/21/33/11/170213311.db2.gz MUNFCVMFXGFYCF-UHFFFAOYSA-N -1 1 268.773 3.052 40 0 CGABMM Cc1ccc(C)n1NC(=O)c1ccc2ccccc2c1[O-] ZINC000009324246 170372175 /nfs/dbraw/zinc/37/21/75/170372175.db2.gz FMEARNJKTWFWHR-UHFFFAOYSA-N -1 1 280.327 3.348 40 0 CGABMM COc1cc([O-])cc2c1C(=O)C[C@H](c1ccccc1)O2 ZINC000000338038 368343517 /nfs/dbraw/zinc/34/35/17/368343517.db2.gz QQQCWVDPMPFUGF-CYBMUJFWSA-N -1 1 270.284 3.107 40 0 biogenic,in-vitro CGABMM Cc1cc(=O)oc2cc([O-])cc(OCc3ccccc3)c12 ZINC000001708660 368433041 /nfs/dbraw/zinc/43/30/41/368433041.db2.gz RFZORYYIOWTIPH-UHFFFAOYSA-N -1 1 282.295 3.386 40 0 CGABMM O=C([O-])CN(Cc1cccc(Cl)c1Cl)C1CC1 ZINC000079421106 392220771 /nfs/dbraw/zinc/22/07/71/392220771.db2.gz JMIRZQTVOWEPDR-UHFFFAOYSA-N -1 1 274.147 3.042 40 0 CGABMM O=C([O-])[C@@H]1CCCCN1Cc1ccc(Cl)c(Cl)c1 ZINC000008699119 170346403 /nfs/dbraw/zinc/34/64/03/170346403.db2.gz HNFZZWDLBBNCMH-LBPRGKRZSA-N -1 1 288.174 3.433 40 0 CGABMM Nc1ccc(Sc2n[n-]c(C(F)(F)F)n2)c(Cl)c1 ZINC000078406691 177339013 /nfs/dbraw/zinc/33/90/13/177339013.db2.gz BHKCTHYZZYMJLZ-UHFFFAOYSA-N -1 1 294.689 3.210 40 0 CGABMM O=C([O-])CN(Cc1ccc(Cl)cc1Cl)C1CC1 ZINC000037598036 369090215 /nfs/dbraw/zinc/09/02/15/369090215.db2.gz KRQBWPRFNFPTNL-UHFFFAOYSA-N -1 1 274.147 3.042 40 0 CGABMM COc1cc2c(cc1Nc1ncc(C)c(=O)[n-]1)CCCC2 ZINC000408980491 380024589 /nfs/dbraw/zinc/02/45/89/380024589.db2.gz RJJZHOHVFCMNBT-UHFFFAOYSA-N -1 1 285.347 3.122 40 0 CGABMM O=C([O-])[C@@H]1CCCCN1Cc1cc(Cl)ccc1Cl ZINC000003754688 368519253 /nfs/dbraw/zinc/51/92/53/368519253.db2.gz PWCDDINVXLZDFF-LBPRGKRZSA-N -1 1 288.174 3.433 40 0 CGABMM CC1(C)CCc2c([O-])c(C(=O)c3ccccc3)c(O)cc2O1 ZINC000087493014 370027609 /nfs/dbraw/zinc/02/76/09/370027609.db2.gz IZKXPLQWLQOBPG-UHFFFAOYSA-N -1 1 298.338 3.432 40 0 biogenic CGABMM CC[C@@H](Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)[O-] ZINC000224975949 376290186 /nfs/dbraw/zinc/29/01/86/376290186.db2.gz DVDAZKGIFMLSFM-SECBINFHSA-N -1 1 297.767 3.080 40 0 CGABMM Cc1ccc(-n2ncc3c2nc[n-]c3=S)cc1Cl ZINC000019723910 397604462 /nfs/dbraw/zinc/60/44/62/397604462.db2.gz HTZPCZVEEMDTEW-UHFFFAOYSA-N -1 1 276.752 3.066 40 0 CGABMM CCOC(=O)c1nc(-c2ccccc2)[n-]c1Br ZINC000005799549 170141641 /nfs/dbraw/zinc/14/16/41/170141641.db2.gz STOZXXVHWVMNJC-UHFFFAOYSA-N -1 1 295.136 3.016 40 0 CGABMM CCc1n[n-]c(=S)n1NCc1c(F)cccc1Cl ZINC000008338970 170332281 /nfs/dbraw/zinc/33/22/81/170332281.db2.gz NWFNATQZSUYBOP-UHFFFAOYSA-N -1 1 286.763 3.039 40 0 CGABMM Cc1n[n-]c(=S)n1NCc1ccccc1C(F)(F)F ZINC000007602025 368572637 /nfs/dbraw/zinc/57/26/37/368572637.db2.gz PIEPRSMMDFORCD-UHFFFAOYSA-N -1 1 288.298 3.012 40 0 CGABMM O=c1[n-]c(=S)[nH]cc1-c1ccc(Cl)c(Cl)c1 ZINC000017005143 285195207 /nfs/dbraw/zinc/19/52/07/285195207.db2.gz IPLWNBMCJKNZSH-UHFFFAOYSA-N -1 1 273.144 3.406 40 0 CGABMM O=c1c([O-])c(-c2ccccn2)oc2ccc(Cl)cc12 ZINC000001713490 285207251 /nfs/dbraw/zinc/20/72/51/285207251.db2.gz MWKCUAGRBOTHON-UHFFFAOYSA-N -1 1 273.675 3.214 40 0 CGABMM CCn1c(CNc2ccc(Cl)cc2)n[n-]c1=S ZINC000006519960 170208835 /nfs/dbraw/zinc/20/88/35/170208835.db2.gz WSMCTCQEDFAWCY-UHFFFAOYSA-N -1 1 268.773 3.226 40 0 CGABMM COc1ccccc1-n1[n-]c(C)c(CC(C)C)c1=O ZINC000009939722 170391659 /nfs/dbraw/zinc/39/16/59/170391659.db2.gz VJEXYSHAXLBOAL-UHFFFAOYSA-N -1 1 260.337 3.093 40 0 CGABMM Cn1c(-c2ccc(F)cc2C(F)(F)F)n[n-]c1=S ZINC000228925740 294134580 /nfs/dbraw/zinc/13/45/80/294134580.db2.gz QTJPZGABDKTNJJ-UHFFFAOYSA-N -1 1 277.246 3.303 40 0 CGABMM COc1cc2oc(-c3ccccc3)cc([O-])c-2c(=O)c1C ZINC000000338222 368343506 /nfs/dbraw/zinc/34/35/06/368343506.db2.gz QXJMWAGIFVRLTO-UHFFFAOYSA-N -1 1 282.295 3.483 40 0 endogenous,in-man CGABMM COc1cc2oc(-c3ccccc3)cc(=O)c2c([O-])c1C ZINC000000338222 368343510 /nfs/dbraw/zinc/34/35/10/368343510.db2.gz QXJMWAGIFVRLTO-UHFFFAOYSA-N -1 1 282.295 3.483 40 0 endogenous,in-man CGABMM COc1ccc(-n2[n-]c(C)c(CCC(C)C)c2=O)cc1 ZINC000014162665 368675595 /nfs/dbraw/zinc/67/55/95/368675595.db2.gz CLRICHJWXWERIE-UHFFFAOYSA-N -1 1 274.364 3.484 40 0 CGABMM Cc1ccc(-c2ccc(CNCC(=O)[O-])o2)cc1Cl ZINC000062718055 369630277 /nfs/dbraw/zinc/63/02/77/369630277.db2.gz IPKYTLVDASCQOG-UHFFFAOYSA-N -1 1 279.723 3.083 40 0 CGABMM O=C(Nc1ccc(Cl)cc1)Nc1ncccc1[O-] ZINC000005740743 170135977 /nfs/dbraw/zinc/13/59/77/170135977.db2.gz UIDGGVZWJRYTNS-UHFFFAOYSA-N -1 1 263.684 3.085 40 0 CGABMM Cc1n[n-]c(=S)n1NCc1c(Cl)cccc1Cl ZINC000005982114 170165271 /nfs/dbraw/zinc/16/52/71/170165271.db2.gz YPRWLXGPHVEZND-UHFFFAOYSA-N -1 1 289.191 3.300 40 0 CGABMM COc1ccccc1-c1cc(=O)c2c(O)cccc2o1 ZINC000000057684 368279471 /nfs/dbraw/zinc/27/94/71/368279471.db2.gz OHYPQURAHPKQEA-UHFFFAOYSA-N -1 1 268.268 3.174 40 0 CGABMM CC(C)N1C(=O)S/C(=C\c2ccc([O-])c(Cl)c2)C1=O ZINC000004545307 368551015 /nfs/dbraw/zinc/55/10/15/368551015.db2.gz VIHPQHKUJDKGNJ-WDZFZDKYSA-N -1 1 297.763 3.490 40 0 CGABMM CC(=O)c1c([O-])cc(C)n(-c2cccc3ccccc32)c1=O ZINC000016768632 368721185 /nfs/dbraw/zinc/72/11/85/368721185.db2.gz BDJXJNNLZDANMP-UHFFFAOYSA-N -1 1 293.322 3.207 40 0 CGABMM Cc1ccc(Cl)cc1-n1ncc2c1nc[n-]c2=S ZINC000019723908 368761736 /nfs/dbraw/zinc/76/17/36/368761736.db2.gz PWTNUKYZNGYSJR-UHFFFAOYSA-N -1 1 276.752 3.066 40 0 CGABMM C[C@@H](NCc1ccc(-c2cccc(Cl)c2)o1)C(=O)[O-] ZINC000062718013 369629159 /nfs/dbraw/zinc/62/91/59/369629159.db2.gz FHBDLKRENOIQEJ-SECBINFHSA-N -1 1 279.723 3.163 40 0 CGABMM COc1ccc(C[N-]C(=O)C(F)(F)F)c(C(C)(C)C)c1 ZINC000006615482 170219406 /nfs/dbraw/zinc/21/94/06/170219406.db2.gz FTLIWNSSLADOQX-UHFFFAOYSA-N -1 1 289.297 3.171 40 0 CGABMM [O-]C(CCc1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000001614764 368424010 /nfs/dbraw/zinc/42/40/10/368424010.db2.gz UPXUFKHOKCDHIX-UHFFFAOYSA-N -1 1 272.188 3.475 40 0 CGABMM O=C(Nc1nc2cc(Cl)ccc2[nH]1)c1ccccc1[O-] ZINC000013212077 368646623 /nfs/dbraw/zinc/64/66/23/368646623.db2.gz VGAFATXDMFCJKF-UHFFFAOYSA-N -1 1 287.706 3.174 40 0 CGABMM O=Cc1cc(-c2c(F)cc(F)cc2F)ccc1[O-] ZINC000065341961 175711798 /nfs/dbraw/zinc/71/17/98/175711798.db2.gz KZLQNACVVGPIMQ-UHFFFAOYSA-N -1 1 252.191 3.289 40 0 CGABMM Cc1cnc([N-]c2nccc([C@H]3CCCCN3C)n2)s1 ZINC000072377389 176385903 /nfs/dbraw/zinc/38/59/03/176385903.db2.gz UUEIFCQQKDYMLK-GFCCVEGCSA-N -1 1 289.408 3.142 40 0 CGABMM O=Cc1cc(-c2cc(F)cc(F)c2F)ccc1[O-] ZINC000096312858 345902688 /nfs/dbraw/zinc/90/26/88/345902688.db2.gz FKXMFYVOSUHDDC-UHFFFAOYSA-N -1 1 252.191 3.289 40 0 CGABMM Cc1c(Cl)cccc1-c1ccc(CN[C@@H](C)C(=O)[O-])o1 ZINC000062718022 369628910 /nfs/dbraw/zinc/62/89/10/369628910.db2.gz VMGVIDQGBJEGQJ-JTQLQIEISA-N -1 1 293.750 3.471 40 0 CGABMM O=C1Nc2ccccc2[C@@H]1Cc1ccc([O-])c(Cl)c1 ZINC000217473441 376173857 /nfs/dbraw/zinc/17/38/57/376173857.db2.gz ULYGTCJTFINYBV-NSHDSACASA-N -1 1 273.719 3.324 40 0 CGABMM Cn1c(-c2c(F)cccc2C(F)(F)F)n[n-]c1=S ZINC000228930985 294133376 /nfs/dbraw/zinc/13/33/76/294133376.db2.gz GPISIHBWDWAWOA-UHFFFAOYSA-N -1 1 277.246 3.303 40 0 CGABMM O=C1[N-]C(=O)C(Cc2ccccc2)(Cc2ccccc2)S1 ZINC000001611982 368423936 /nfs/dbraw/zinc/42/39/36/368423936.db2.gz XADWWQSOEBGCTC-UHFFFAOYSA-N -1 1 297.379 3.194 40 0 CGABMM CCCCC(=O)c1c([O-])ccc2c(C)cc(=O)oc21 ZINC000001651970 368427187 /nfs/dbraw/zinc/42/71/87/368427187.db2.gz VOOBHYNGKGPJRX-UHFFFAOYSA-N -1 1 260.289 3.180 40 0 CGABMM Cc1cnc(SCc2ccc(Cl)cc2)[n-]c1=O ZINC000016990348 368724783 /nfs/dbraw/zinc/72/47/83/368724783.db2.gz ARUNNBCNRBGBFX-UHFFFAOYSA-N -1 1 266.753 3.436 40 0 CGABMM C[C@@H]1CC[C@@H]2[C@@H](O1)c1c([O-])c(C=O)ccc1OC2(C)C ZINC000257256193 377796336 /nfs/dbraw/zinc/79/63/36/377796336.db2.gz KKKTUXZSMQLFTM-XDMRBOTDSA-N -1 1 276.332 3.232 40 0 CGABMM Cc1ccc(F)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000006866538 170251116 /nfs/dbraw/zinc/25/11/16/170251116.db2.gz KRAVEMZNRZDWSH-UHFFFAOYSA-N -1 1 283.299 3.074 40 0 CGABMM Cc1ccc(CNn2c(=S)[n-]nc2-c2ccncc2)cc1 ZINC000008550102 170339609 /nfs/dbraw/zinc/33/96/09/170339609.db2.gz FFCUJVAHMRPDLS-UHFFFAOYSA-N -1 1 297.387 3.055 40 0 CGABMM Cc1cccc2nc(-c3ccc(NC(N)=S)cc3[O-])oc21 ZINC000020154566 171038166 /nfs/dbraw/zinc/03/81/66/171038166.db2.gz CISCAPMHLMICQG-UHFFFAOYSA-N -1 1 299.355 3.164 40 0 CGABMM Cc1c(Cl)cccc1-c1ccc(CNCC(=O)[O-])o1 ZINC000062718020 369629143 /nfs/dbraw/zinc/62/91/43/369629143.db2.gz BTYHQUUFLWRMFP-UHFFFAOYSA-N -1 1 279.723 3.083 40 0 CGABMM C[C@H](NCc1ccc(-c2ccc(F)c(Cl)c2)o1)C(=O)[O-] ZINC000062718027 369629712 /nfs/dbraw/zinc/62/97/12/369629712.db2.gz TYBSWYXJELFAFP-QMMMGPOBSA-N -1 1 297.713 3.302 40 0 CGABMM O=S(=O)([N-]c1ccccc1Cl)c1ccc(F)s1 ZINC000225387406 376306249 /nfs/dbraw/zinc/30/62/49/376306249.db2.gz ADYNFDJRFDHBLT-UHFFFAOYSA-N -1 1 291.756 3.341 40 0 CGABMM CCCCC[C@H](CO)C([O-])(C(F)(F)F)C(F)(F)F ZINC000003607964 282699020 /nfs/dbraw/zinc/69/90/20/282699020.db2.gz QJDIZDFXELTMDN-SSDOTTSWSA-N -1 1 282.224 3.031 40 0 CGABMM C[C@H](NCc1ccc(-c2ccc(Cl)cc2)o1)C(=O)[O-] ZINC000062718008 369629124 /nfs/dbraw/zinc/62/91/24/369629124.db2.gz JNGPQLWCNJYBOZ-VIFPVBQESA-N -1 1 279.723 3.163 40 0 CGABMM O=C([O-])[C@@H](c1cccc(Cl)c1Cl)N1CCCC1 ZINC000037360155 304097320 /nfs/dbraw/zinc/09/73/20/304097320.db2.gz PCNQDXFETIVUOA-LLVKDONJSA-N -1 1 274.147 3.215 40 0 CGABMM CCc1n[n-]c(=S)n1NC/C=C/c1ccc(Cl)cc1 ZINC000008338959 170332097 /nfs/dbraw/zinc/33/20/97/170332097.db2.gz YAMNQSXMODBLGD-ONEGZZNKSA-N -1 1 294.811 3.413 40 0 CGABMM CC(C)CCc1cc(=O)[n-]c(Nc2ccccc2)n1 ZINC000020798223 171272933 /nfs/dbraw/zinc/27/29/33/171272933.db2.gz RRIKPLJVVRAFBW-UHFFFAOYSA-N -1 1 257.337 3.102 40 0 CGABMM CCOC(=O)NC(=S)[N-]c1cccc2ccccc21 ZINC000000351734 368346083 /nfs/dbraw/zinc/34/60/83/368346083.db2.gz MJVTUUZCMXXAGW-UHFFFAOYSA-N -1 1 274.345 3.283 40 0 CGABMM CCCCCCOc1ccc(-c2nnco2)c([O-])c1 ZINC000005418203 170096974 /nfs/dbraw/zinc/09/69/74/170096974.db2.gz JPOBEUHWQYAUQZ-UHFFFAOYSA-N -1 1 262.309 3.401 40 0 CGABMM Cc1oc(-c2ccccc2[O-])[n+]([O-])c1-c1ccccc1 ZINC000005535672 170110144 /nfs/dbraw/zinc/11/01/44/170110144.db2.gz VHQWIGHUTRKHDX-UHFFFAOYSA-N -1 1 267.284 3.261 40 0 CGABMM Cc1cnoc1-c1ccc([O-])c(Br)c1 ZINC000085393632 279035443 /nfs/dbraw/zinc/03/54/43/279035443.db2.gz FHHIOXQZTVIVGW-UHFFFAOYSA-N -1 1 254.083 3.118 40 0 CGABMM