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(N[C@H]1CCCSC1)c1cc(F)c(F)c(O)c1F ZINC000097374938 303963231 /nfs/dbraw/zinc/96/32/31/303963231.db2.gz IKBJCQDUWXQDGD-LURJTMIESA-N 0 2 291.294 2.435 50 0 CEAALN Cc1cc(S(=O)(=O)Nc2cccnc2N(C)C)c(C)o1 ZINC000097164902 185553682 /nfs/dbraw/zinc/55/36/82/185553682.db2.gz DULYKTPIJPSBDM-UHFFFAOYSA-N 0 2 295.364 2.158 50 0 CEAALN C[C@@H](CC(=O)Nc1nncc(=O)[nH]1)C1CCCCC1 ZINC000095457339 295831028 /nfs/dbraw/zinc/83/10/28/295831028.db2.gz ZTSYWLQDVPNDAT-VIFPVBQESA-N 0 2 264.329 2.122 50 0 CEAALN O=C([O-])[C@@H]1CS[C@@H](c2cccc(Br)c2)[NH2+]1 ZINC000000138444 361133392 /nfs/dbraw/zinc/13/33/92/361133392.db2.gz LZVZEQCJORCGOK-IUCAKERBSA-N 0 2 288.166 2.237 50 0 CEAALN CCOc1ccccc1NC(O)=NC(=O)C(F)(F)F ZINC000000081897 361125103 /nfs/dbraw/zinc/12/51/03/361125103.db2.gz SGPJGDVCIRWIRO-UHFFFAOYSA-N 0 2 276.214 2.296 50 0 CEAALN O=c1[nH]c(Nc2ccccc2O)nnc1-c1ccccc1 ZINC000011905816 361368916 /nfs/dbraw/zinc/36/89/16/361368916.db2.gz FOVRAGVCLZTNLE-UHFFFAOYSA-N 0 2 280.287 2.281 50 0 CEAALN Cc1nn2c(nc(C)c(Cc3ccccc3)c2=O)[nH]1 ZINC000018222451 361516713 /nfs/dbraw/zinc/51/67/13/361516713.db2.gz KFBBNQZIPYBGHB-UHFFFAOYSA-N 0 2 254.293 2.038 50 0 CEAALN O=C([O-])[C@H]1CS[C@H](c2c[nH]nc2-c2ccc(F)cc2)[NH2+]1 ZINC000019737373 361550291 /nfs/dbraw/zinc/55/02/91/361550291.db2.gz ZBMFNZYBCQOJMY-ZYHUDNBSSA-N 0 2 293.323 2.004 50 0 CEAALN O=S(=O)(Nc1ccc2c(c1)CCO2)c1cccs1 ZINC000026543638 361643507 /nfs/dbraw/zinc/64/35/07/361643507.db2.gz JCERHWAJVJSXBZ-UHFFFAOYSA-N 0 2 281.358 2.484 50 0 CEAALN Cc1sc(NC(=O)C[N@@H+]2CCC[C@@H]2C(=O)[O-])c(C)c1C ZINC000237707346 370746819 /nfs/dbraw/zinc/74/68/19/370746819.db2.gz IGFVNEAHVHOHMG-LLVKDONJSA-N 0 2 296.392 2.161 50 0 CEAALN Cc1sc(NC(=O)C[N@H+]2CCC[C@@H]2C(=O)[O-])c(C)c1C ZINC000237707346 370746824 /nfs/dbraw/zinc/74/68/24/370746824.db2.gz IGFVNEAHVHOHMG-LLVKDONJSA-N 0 2 296.392 2.161 50 0 CEAALN O=C([O-])CC[N@@H+]1CCO[C@@H](c2ccc(F)c(Cl)c2)C1 ZINC000238163525 370773212 /nfs/dbraw/zinc/77/32/12/370773212.db2.gz KHGFDIHWTBMLSE-GFCCVEGCSA-N 0 2 287.718 2.327 50 0 CEAALN O=C([O-])CC[N@H+]1CCO[C@@H](c2ccc(F)c(Cl)c2)C1 ZINC000238163525 370773218 /nfs/dbraw/zinc/77/32/18/370773218.db2.gz KHGFDIHWTBMLSE-GFCCVEGCSA-N 0 2 287.718 2.327 50 0 CEAALN CC(C)CCn1cc([C@@H](C(=O)[O-])[NH+]2CCSCC2)cn1 ZINC000095357512 364345009 /nfs/dbraw/zinc/34/50/09/364345009.db2.gz UULIIVUEDXEFJG-ZDUSSCGKSA-N 0 2 297.424 2.104 50 0 CEAALN Cc1noc([C@@H](C)[N@H+](C)Cc2cccc(C(=O)[O-])c2)n1 ZINC000097179438 364474107 /nfs/dbraw/zinc/47/41/07/364474107.db2.gz KCSUXGWOLODRSA-SECBINFHSA-N 0 2 275.308 2.269 50 0 CEAALN Cc1noc([C@@H](C)[N@@H+](C)Cc2cccc(C(=O)[O-])c2)n1 ZINC000097179438 364474109 /nfs/dbraw/zinc/47/41/09/364474109.db2.gz KCSUXGWOLODRSA-SECBINFHSA-N 0 2 275.308 2.269 50 0 CEAALN O=C([O-])[C@@H]1CS[C@H](c2ccccc2C(F)(F)F)[NH2+]1 ZINC000000138434 304137907 /nfs/dbraw/zinc/13/79/07/304137907.db2.gz SCJJREXUFWLWRG-DTWKUNHWSA-N 0 2 277.267 2.494 50 0 CEAALN CN(Cc1cscn1)C(=O)[C@H](F)C(F)(F)F ZINC000225472981 370298306 /nfs/dbraw/zinc/29/83/06/370298306.db2.gz UHDLZAIEIKOOSD-LURJTMIESA-N 0 2 256.224 2.002 50 0 CEAALN CN(Cc1cscn1)C(=O)C(F)C(F)(F)F ZINC000225472981 370298311 /nfs/dbraw/zinc/29/83/11/370298311.db2.gz UHDLZAIEIKOOSD-LURJTMIESA-N 0 2 256.224 2.002 50 0 CEAALN CC(C)OCCCS(=O)(=O)c1nc2ccccc2[nH]1 ZINC000195579492 395468335 /nfs/dbraw/zinc/46/83/35/395468335.db2.gz VGLOBSGMWZFWTP-UHFFFAOYSA-N 0 2 282.365 2.152 50 0 CEAALN CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cn2)cc1 ZINC000006623487 170219856 /nfs/dbraw/zinc/21/98/56/170219856.db2.gz ZLEPRTMJIRITBS-UHFFFAOYSA-N 0 2 290.344 2.393 50 0 CEAALN CCn1cc(S(=O)(=O)Nc2ccc(F)cc2C)cn1 ZINC000006698895 170227867 /nfs/dbraw/zinc/22/78/67/170227867.db2.gz SCMYTCVLAUPYPR-UHFFFAOYSA-N 0 2 283.328 2.151 50 0 CEAALN CCOc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000006706604 170231120 /nfs/dbraw/zinc/23/11/20/170231120.db2.gz HTDPVOWVEKCQOW-UHFFFAOYSA-N 0 2 282.321 2.183 50 0 CEAALN Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccccc1C ZINC000007708157 170298587 /nfs/dbraw/zinc/29/85/87/170298587.db2.gz CUJHPCGOJYKGQI-UHFFFAOYSA-N 0 2 279.365 2.146 50 0 CEAALN Cc1cc2nc(C)c(Cc3ccccc3)c(=O)n2[nH]1 ZINC000008772854 170355434 /nfs/dbraw/zinc/35/54/34/170355434.db2.gz PJJFZIDTNIVQME-UHFFFAOYSA-N 0 2 253.305 2.230 50 0 CEAALN CCCn1c(=O)c2cc(OC)c(OC)cc2[nH]c1=S ZINC000009358630 170373943 /nfs/dbraw/zinc/37/39/43/170373943.db2.gz VFMWHWROUGBLFU-UHFFFAOYSA-N 0 2 280.349 2.486 50 0 CEAALN O=C(NC(=O)N1C(=O)Cc2ccccc21)c1ccccc1 ZINC000044124049 175143895 /nfs/dbraw/zinc/14/38/95/175143895.db2.gz IOMSWISKMUXPLV-UHFFFAOYSA-N 0 2 280.283 2.126 50 0 CEAALN Cc1cc(C)n(C2C[NH+](Cc3cccc(C(=O)[O-])c3)C2)n1 ZINC000534590260 328317770 /nfs/dbraw/zinc/31/77/70/328317770.db2.gz YKZHCRHBFWFUPQ-UHFFFAOYSA-N 0 2 285.347 2.255 50 0 CEAALN Cc1ccnc(NS(=O)(=O)c2ccccc2Cl)c1 ZINC000068038294 525700641 /nfs/dbraw/zinc/70/06/41/525700641.db2.gz QDCOJHHRVHRBJB-UHFFFAOYSA-N 0 2 282.752 2.266 50 0 CEAALN O=C(c1ccccc1O)N1N=C(c2ccccc2)CC1=O ZINC000048547963 343531566 /nfs/dbraw/zinc/53/15/66/343531566.db2.gz BSJMBZOUXRMADE-UHFFFAOYSA-N 0 2 280.283 2.169 50 0 CEAALN Cc1c(C(=O)NC(=O)OC(C)C)cnn1-c1ccccc1 ZINC000075280067 343845112 /nfs/dbraw/zinc/84/51/12/343845112.db2.gz LESHOXUVFNNTFO-UHFFFAOYSA-N 0 2 287.319 2.456 50 0 CEAALN CCCCOCCS(=O)(=O)c1nc2ccccc2[nH]1 ZINC000048708113 362299471 /nfs/dbraw/zinc/29/94/71/362299471.db2.gz DWSPITRNKQJDJC-UHFFFAOYSA-N 0 2 282.365 2.153 50 0 CEAALN N#Cc1cc(I)c(O)cc1F ZINC000115829113 344284708 /nfs/dbraw/zinc/28/47/08/344284708.db2.gz NXKWQPKXRGHRJM-UHFFFAOYSA-N 0 2 263.009 2.008 50 0 CEAALN O=C(c1c(O)cccc1F)N1CCCC[C@H]1c1nnc[nH]1 ZINC000131474768 344358154 /nfs/dbraw/zinc/35/81/54/344358154.db2.gz BSXSLTSPOQOXJA-JTQLQIEISA-N 0 2 290.298 2.017 50 0 CEAALN O=C(Cc1[nH]nc2ccccc21)NOCc1ccccc1 ZINC000050553556 362421790 /nfs/dbraw/zinc/42/17/90/362421790.db2.gz MRIVBYNWWZFWSX-UHFFFAOYSA-N 0 2 281.315 2.353 50 0 CEAALN Cc1noc(C)c1S(=O)(=O)Nc1ccccc1 ZINC000000141996 361135046 /nfs/dbraw/zinc/13/50/46/361135046.db2.gz YDVWAPHIGLACHM-UHFFFAOYSA-N 0 2 252.295 2.092 50 0 CEAALN Cn1c2cccc3c2c(c(O)c1=O)-c1ccccc1C3=O ZINC000000343054 361163977 /nfs/dbraw/zinc/16/39/77/361163977.db2.gz MHNRWBVQVQHXRQ-UHFFFAOYSA-N 0 2 277.279 2.456 50 0 CEAALN CC(=O)c1ccccc1NS(=O)(=O)c1c(C)n[nH]c1C ZINC000003566339 361285295 /nfs/dbraw/zinc/28/52/95/361285295.db2.gz KMEKOHNWYIQETB-UHFFFAOYSA-N 0 2 293.348 2.030 50 0 CEAALN COc1ccc(OC)c([C@H]2[NH2+][C@@H](C(=O)[O-])C(C)(C)S2)c1 ZINC000004300932 361310375 /nfs/dbraw/zinc/31/03/75/361310375.db2.gz BENWLDALGAZKCJ-RYUDHWBXSA-N 0 2 297.376 2.271 50 0 CEAALN Cc1cccc([C@@H](C(=O)[O-])[N@H+](C)Cc2cnccn2)c1C ZINC000095374539 364349587 /nfs/dbraw/zinc/34/95/87/364349587.db2.gz HJIZKFRWXFFESX-HNNXBMFYSA-N 0 2 285.347 2.351 50 0 CEAALN Cc1cccc([C@@H](C(=O)[O-])[N@@H+](C)Cc2cnccn2)c1C ZINC000095374539 364349594 /nfs/dbraw/zinc/34/95/94/364349594.db2.gz HJIZKFRWXFFESX-HNNXBMFYSA-N 0 2 285.347 2.351 50 0 CEAALN CCc1ccc(S(=O)(=O)Nc2noc(CC)n2)s1 ZINC000097047037 364432608 /nfs/dbraw/zinc/43/26/08/364432608.db2.gz OHNJSLCKNSFNLU-UHFFFAOYSA-N 0 2 287.366 2.057 50 0 CEAALN Cc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)c(F)c1 ZINC000097114339 364456824 /nfs/dbraw/zinc/45/68/24/364456824.db2.gz AZRCLKOJYZAKDK-UHFFFAOYSA-N 0 2 295.339 2.342 50 0 CEAALN Cc1nnc(C[N@@H+]2CCCC[C@H]2CCn2cc[nH+]c2C)o1 ZINC000244659643 370794601 /nfs/dbraw/zinc/79/46/01/370794601.db2.gz HGIFOAYTIAONIY-AWEZNQCLSA-N 0 2 289.383 2.328 50 0 CEAALN CC[C@H](C(=O)[O-])[N@H+](C)Cc1nc(C(F)(F)F)cs1 ZINC000191423084 369711469 /nfs/dbraw/zinc/71/14/69/369711469.db2.gz XCSBTAWWBKIZEB-ZCFIWIBFSA-N 0 2 282.287 2.457 50 0 CEAALN CC[C@H](C(=O)[O-])[N@@H+](C)Cc1nc(C(F)(F)F)cs1 ZINC000191423084 369711473 /nfs/dbraw/zinc/71/14/73/369711473.db2.gz XCSBTAWWBKIZEB-ZCFIWIBFSA-N 0 2 282.287 2.457 50 0 CEAALN COc1ccc(CSc2n[nH]c(=O)[nH]2)cc1Cl ZINC000194631572 370059590 /nfs/dbraw/zinc/05/95/90/370059590.db2.gz XSFCCHSYUQAABR-UHFFFAOYSA-N 0 2 271.729 2.465 50 0 CEAALN Cc1nnc(NS(=O)(=O)CCc2ccc(C)cc2)s1 ZINC000225706644 370313676 /nfs/dbraw/zinc/31/36/76/370313676.db2.gz MOHDOSRTKXBDDL-UHFFFAOYSA-N 0 2 297.405 2.139 50 0 CEAALN CC(C)N(C(=O)c1ccccc1-c1n[nH]c(=O)[nH]1)C(C)C ZINC000426397611 377402961 /nfs/dbraw/zinc/40/29/61/377402961.db2.gz QIGNMCUKGGMEGH-UHFFFAOYSA-N 0 2 288.351 2.436 50 0 CEAALN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2cccnc2)[NH2+]1 ZINC000000188060 304206179 /nfs/dbraw/zinc/20/61/79/304206179.db2.gz XQRUJLXAOIVJQB-CABCVRRESA-N 0 2 293.326 2.251 50 0 CEAALN CCc1nsc(NC[C@H]2CCc3cccnc32)n1 ZINC000521398450 379528904 /nfs/dbraw/zinc/52/89/04/379528904.db2.gz HLQNJLSUHNPPCS-SNVBAGLBSA-N 0 2 260.366 2.059 50 0 CEAALN COc1ccc(C)cc1S(=O)(=O)Nc1ccccn1 ZINC000000863578 169681743 /nfs/dbraw/zinc/68/17/43/169681743.db2.gz GAQGEPIHADPMHS-UHFFFAOYSA-N 0 2 278.333 2.199 50 0 CEAALN O=C(Nc1nccs1)c1cc(C(F)(F)F)n[nH]1 ZINC000028304615 394481666 /nfs/dbraw/zinc/48/16/66/394481666.db2.gz QPFAZBDXZFWXTC-UHFFFAOYSA-N 0 2 262.216 2.137 50 0 CEAALN COC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000004970375 170046715 /nfs/dbraw/zinc/04/67/15/170046715.db2.gz SPCRDKUIYICIMA-UHFFFAOYSA-N 0 2 297.357 2.336 50 0 CEAALN Cc1nn(C)c(C)c1NS(=O)(=O)c1ccccc1Cl ZINC000005423107 170097685 /nfs/dbraw/zinc/09/76/85/170097685.db2.gz WYIVCBFWHNAPDQ-UHFFFAOYSA-N 0 2 299.783 2.491 50 0 CEAALN O=C1Cc2cc(NS(=O)(=O)c3cccs3)ccc2N1 ZINC000008793651 170356309 /nfs/dbraw/zinc/35/63/09/170356309.db2.gz WMSDVSKZWUWKFV-UHFFFAOYSA-N 0 2 294.357 2.044 50 0 CEAALN Cc1cc(=O)oc2c(C)c(O)c(-c3ccnc(N)n3)cc12 ZINC000013689735 301068001 /nfs/dbraw/zinc/06/80/01/301068001.db2.gz WBWQRDLDPSOJSX-UHFFFAOYSA-N 0 2 283.287 2.155 50 0 CEAALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccco2)C1=O ZINC000000314039 302103919 /nfs/dbraw/zinc/10/39/19/302103919.db2.gz KZEKQUAFXOYMLJ-FMIVXFBMSA-N 0 2 296.282 2.254 50 0 CEAALN COC(=O)C1=C(C)c2oc(N)nc2[C@@H]1c1ccccc1 ZINC000004839385 628714833 /nfs/dbraw/zinc/71/48/33/628714833.db2.gz UOAOLVGNNDDIGS-LLVKDONJSA-N 0 2 270.288 2.349 50 0 CEAALN Cc1c(NS(=O)(=O)c2ccccc2)[nH]nc1C1CC1 ZINC000096471636 230379068 /nfs/dbraw/zinc/37/90/68/230379068.db2.gz FSCUIKAZBFCVGB-UHFFFAOYSA-N 0 2 277.349 2.396 50 0 CEAALN Cc1c(NS(=O)(=O)c2ccccc2)n[nH]c1C1CC1 ZINC000096471636 230379069 /nfs/dbraw/zinc/37/90/69/230379069.db2.gz FSCUIKAZBFCVGB-UHFFFAOYSA-N 0 2 277.349 2.396 50 0 CEAALN CCc1nc(NS(=O)(=O)c2cc(C)sc2C)no1 ZINC000095994126 185059398 /nfs/dbraw/zinc/05/93/98/185059398.db2.gz BNHHXRHLDAUIPQ-UHFFFAOYSA-N 0 2 287.366 2.111 50 0 CEAALN Cc1ccc(NS(=O)(=O)c2cnn(C)c2)cc1Cl ZINC000032913177 361765525 /nfs/dbraw/zinc/76/55/25/361765525.db2.gz MKIMHJZARRVTRU-UHFFFAOYSA-N 0 2 285.756 2.183 50 0 CEAALN O=S(=O)(Nc1nccs1)c1ccc(F)cc1F ZINC000060486718 362664038 /nfs/dbraw/zinc/66/40/38/362664038.db2.gz SJGNVHFLSMBIKC-UHFFFAOYSA-N 0 2 276.289 2.222 50 0 CEAALN CCc1ccccc1NC(=O)C[N@@H+]1CCCC[C@H]1C(=O)[O-] ZINC000062453486 362719756 /nfs/dbraw/zinc/71/97/56/362719756.db2.gz BPSLEIRUXMNWMY-AWEZNQCLSA-N 0 2 290.363 2.127 50 0 CEAALN CCc1ccccc1NC(=O)C[N@H+]1CCCC[C@H]1C(=O)[O-] ZINC000062453486 362719761 /nfs/dbraw/zinc/71/97/61/362719761.db2.gz BPSLEIRUXMNWMY-AWEZNQCLSA-N 0 2 290.363 2.127 50 0 CEAALN c1cn(-c2ccc(O[C@@]34CC[N@H+](C3)CCC4)cc2)c[nH+]1 ZINC000067820180 362927249 /nfs/dbraw/zinc/92/72/49/362927249.db2.gz FFLMQWZCSAIHAC-INIZCTEOSA-N 0 2 269.348 2.489 50 0 CEAALN O=C(Nc1ccc(-c2nc(=O)o[nH]2)cc1)c1ccsc1 ZINC000069656029 362989039 /nfs/dbraw/zinc/98/90/39/362989039.db2.gz RRRIKGQXXVUQBS-UHFFFAOYSA-N 0 2 287.300 2.344 50 0 CEAALN O=C([O-])c1cc(C[NH+]2CCOCC2)oc1-c1ccccc1 ZINC000000033623 361119142 /nfs/dbraw/zinc/11/91/42/361119142.db2.gz TZCXERGABXFMRV-UHFFFAOYSA-N 0 2 287.315 2.477 50 0 CEAALN COc1ccc2c(c1)C(=O)C[C@](O)(C(F)(F)C(F)F)O2 ZINC000000510414 361182907 /nfs/dbraw/zinc/18/29/07/361182907.db2.gz JGSBBISTRASGMA-LLVKDONJSA-N 0 2 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288.351 2.189 50 0 CEAALN CCc1ccc(OC)c(S(=O)(=O)Nc2ccccn2)c1 ZINC000004937478 170042510 /nfs/dbraw/zinc/04/25/10/170042510.db2.gz VDJIWVZPAFTBIF-UHFFFAOYSA-N 0 2 292.360 2.453 50 0 CEAALN Cc1c(S(=O)(=O)Nc2ccc(Cl)cc2)cnn1C ZINC000005941574 170159811 /nfs/dbraw/zinc/15/98/11/170159811.db2.gz HRWNAKIWCILGPA-UHFFFAOYSA-N 0 2 285.756 2.183 50 0 CEAALN O=c1cc(O)cc2occ(-c3ccc(O)cc3O)c(O)c1-2 ZINC000006525249 170209772 /nfs/dbraw/zinc/20/97/72/170209772.db2.gz GSSOWCUOWLMMRJ-UHFFFAOYSA-N 0 2 286.239 2.282 50 0 endogenous,in-man CEAALN O=c1c(-c2ccc(O)cc2O)coc2cc(O)cc(O)c21 ZINC000006525249 170209774 /nfs/dbraw/zinc/20/97/74/170209774.db2.gz GSSOWCUOWLMMRJ-UHFFFAOYSA-N 0 2 286.239 2.282 50 0 endogenous,in-man CEAALN Cc1cc(NC(=O)c2csc(-c3cnccn3)n2)no1 ZINC000044124096 175143713 /nfs/dbraw/zinc/14/37/13/175143713.db2.gz HAFISWKTVQNRQI-UHFFFAOYSA-N 0 2 287.304 2.149 50 0 CEAALN CC(=O)c1c(O)cc(C)n(-c2ccc(F)cc2)c1=O ZINC000004425855 277102777 /nfs/dbraw/zinc/10/27/77/277102777.db2.gz 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/nfs/dbraw/zinc/87/38/35/362873835.db2.gz TUQBHXPACQXLJI-UHFFFAOYSA-N 0 2 295.364 2.026 50 0 CEAALN Cc1nn(C)c(NS(=O)(=O)c2cccc(Cl)c2)c1C ZINC000069664219 362989054 /nfs/dbraw/zinc/98/90/54/362989054.db2.gz YIDYGBKXZUWHID-UHFFFAOYSA-N 0 2 299.783 2.491 50 0 CEAALN Cc1ccc(NC(=O)C[N@@H+]2CCC[C@]2(C)C(=O)[O-])cc1F ZINC000079489731 363609266 /nfs/dbraw/zinc/60/92/66/363609266.db2.gz SQAHODSVSUZJMG-OAHLLOKOSA-N 0 2 294.326 2.012 50 0 CEAALN Cc1ccc(NC(=O)C[N@H+]2CCC[C@]2(C)C(=O)[O-])cc1F ZINC000079489731 363609276 /nfs/dbraw/zinc/60/92/76/363609276.db2.gz SQAHODSVSUZJMG-OAHLLOKOSA-N 0 2 294.326 2.012 50 0 CEAALN O=C([O-])[C@@H](c1csc2ccccc21)[NH+]1CCOCC1 ZINC000054465721 304097292 /nfs/dbraw/zinc/09/72/92/304097292.db2.gz NGXVSBFUQYQQTC-CYBMUJFWSA-N 0 2 277.345 2.359 50 0 CEAALN Cc1nn(C)cc1S(=O)(=O)Nc1cc(C)cc(C)c1 ZINC000011923753 361369707 /nfs/dbraw/zinc/36/97/07/361369707.db2.gz WXTCVOMEMQXTFR-UHFFFAOYSA-N 0 2 279.365 2.146 50 0 CEAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1ccccc1 ZINC000012751834 361398017 /nfs/dbraw/zinc/39/80/17/361398017.db2.gz PEUWTURTFGGTFE-UHFFFAOYSA-N 0 2 299.355 2.257 50 0 CEAALN Cc1nc(C)c(S(=O)(=O)Nc2cccc(O)c2)s1 ZINC000095447086 364382594 /nfs/dbraw/zinc/38/25/94/364382594.db2.gz CXWZCEDZSYVSSY-UHFFFAOYSA-N 0 2 284.362 2.266 50 0 CEAALN O=C(N[C@@H]1CCCSC1)c1cc(F)c(F)c(O)c1F ZINC000097374937 364495897 /nfs/dbraw/zinc/49/58/97/364495897.db2.gz IKBJCQDUWXQDGD-ZCFIWIBFSA-N 0 2 291.294 2.435 50 0 CEAALN O=C([O-])[C@@H]1C[C@H]2CCCC[C@@H]2[N@@H+]1Cc1nc(C2CC2)no1 ZINC000227223691 304148143 /nfs/dbraw/zinc/14/81/43/304148143.db2.gz NDTCQSZDVBAIBS-WOPDTQHZSA-N 0 2 291.351 2.165 50 0 CEAALN O=C([O-])[C@@H]1C[C@H]2CCCC[C@@H]2[N@H+]1Cc1nc(C2CC2)no1 ZINC000227223691 304148144 /nfs/dbraw/zinc/14/81/44/304148144.db2.gz NDTCQSZDVBAIBS-WOPDTQHZSA-N 0 2 291.351 2.165 50 0 CEAALN CCCn1cc[nH+]c1CN1Cc2ccccc2C[C@@H]1C(=O)[O-] ZINC000216478043 370189142 /nfs/dbraw/zinc/18/91/42/370189142.db2.gz MRBVAYOBQGVQIN-OAHLLOKOSA-N 0 2 299.374 2.305 50 0 CEAALN Cc1ccc2[nH]c(=O)c(Br)c(O)c2c1 ZINC000217423780 370195713 /nfs/dbraw/zinc/19/57/13/370195713.db2.gz SADMMQJORUURHS-UHFFFAOYSA-N 0 2 254.083 2.305 50 0 CEAALN CC(C)[C@@H](C)NC(=O)C[N@@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000229204168 370420490 /nfs/dbraw/zinc/42/04/90/370420490.db2.gz UXPBALQMVFKMIN-GHMZBOCLSA-N 0 2 280.334 2.421 50 0 CEAALN CC[C@H](C(=O)[O-])[N@@H+]1CCO[C@@H](c2ccccc2F)C1 ZINC000248977648 371278080 /nfs/dbraw/zinc/27/80/80/371278080.db2.gz RHYWWAIZXXPFJF-CHWSQXEVSA-N 0 2 267.300 2.062 50 0 CEAALN CC[C@H](C(=O)[O-])[N@H+]1CCO[C@@H](c2ccccc2F)C1 ZINC000248977648 371278083 /nfs/dbraw/zinc/27/80/83/371278083.db2.gz RHYWWAIZXXPFJF-CHWSQXEVSA-N 0 2 267.300 2.062 50 0 CEAALN O=C([O-])C1CCN(c2cc(C(F)(F)F)cc[nH+]2)CC1 ZINC000089064371 135057745 /nfs/dbraw/zinc/05/77/45/135057745.db2.gz KJCAOAWAXHTRMR-UHFFFAOYSA-N 0 2 274.242 2.401 50 0 CEAALN CCOC(=O)c1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3 ZINC000013858329 394465152 /nfs/dbraw/zinc/46/51/52/394465152.db2.gz GWSLJFLKRMSCQG-ZETCQYMHSA-N 0 2 292.360 2.286 50 0 CEAALN C[C@@]1(NC(=O)c2cc(F)cc(Cl)c2O)CCOC1 ZINC000095979676 394674501 /nfs/dbraw/zinc/67/45/01/394674501.db2.gz HIDARBIUANNZRV-GFCCVEGCSA-N 0 2 273.691 2.094 50 0 CEAALN COc1ccc(S(=O)(=O)Nc2ncccc2C)cc1 ZINC000005260216 170080911 /nfs/dbraw/zinc/08/09/11/170080911.db2.gz WKTNDMDTCGELKW-UHFFFAOYSA-N 0 2 278.333 2.199 50 0 CEAALN CCCc1nc(C[N@@H+]2CCC[C@H]2C(=O)[O-])cs1 ZINC000035303568 172117209 /nfs/dbraw/zinc/11/72/09/172117209.db2.gz OJNWEWBAQSUWQJ-JTQLQIEISA-N 0 2 254.355 2.145 50 0 CEAALN CCCc1nc(C[N@H+]2CCC[C@H]2C(=O)[O-])cs1 ZINC000035303568 172117210 /nfs/dbraw/zinc/11/72/10/172117210.db2.gz OJNWEWBAQSUWQJ-JTQLQIEISA-N 0 2 254.355 2.145 50 0 CEAALN O=C(NCc1noc(-c2ccc(F)cc2)n1)C(F)(F)F ZINC000035556981 172262628 /nfs/dbraw/zinc/26/26/28/172262628.db2.gz IPPMHEXTGCGWSI-UHFFFAOYSA-N 0 2 289.188 2.054 50 0 CEAALN CCOC(=O)CSC(=S)Nc1cccnc1 ZINC000003133779 261313417 /nfs/dbraw/zinc/31/34/17/261313417.db2.gz VMIHPQICYUWVLG-UHFFFAOYSA-N 0 2 256.352 2.075 50 0 CEAALN CO[C@]1(C)CCCN(c2cccc(C(=O)[O-])[nH+]2)CC1 ZINC000263437247 294833598 /nfs/dbraw/zinc/83/35/98/294833598.db2.gz VRWDNROYGQUQGZ-CQSZACIVSA-N 0 2 264.325 2.175 50 0 CEAALN Cc1[nH+]c2ccc(C(=O)[O-])cc2c2c1CCC(=O)O2 ZINC000003999778 302662962 /nfs/dbraw/zinc/66/29/62/302662962.db2.gz BKMLBBUERSXYBR-UHFFFAOYSA-N 0 2 257.245 2.093 50 0 CEAALN O=c1c2sccc2[nH]c(=S)n1C[C@@H]1CCCO1 ZINC000000425457 304816848 /nfs/dbraw/zinc/81/68/48/304816848.db2.gz OYRPXCAGDHMLIU-ZETCQYMHSA-N 0 2 268.363 2.300 50 0 CEAALN CCOC(=O)Cc1n[nH]c(COc2ccc(Cl)cc2)n1 ZINC000032616698 361748120 /nfs/dbraw/zinc/74/81/20/361748120.db2.gz BWOCZUDKCBKBPA-UHFFFAOYSA-N 0 2 295.726 2.143 50 0 CEAALN CCOC(=O)Cc1nnc(COc2ccc(Cl)cc2)[nH]1 ZINC000032616698 361748124 /nfs/dbraw/zinc/74/81/24/361748124.db2.gz BWOCZUDKCBKBPA-UHFFFAOYSA-N 0 2 295.726 2.143 50 0 CEAALN O=C(NOCc1ccccc1)[C@@H]1CC1(Cl)Cl ZINC000032882204 361761405 /nfs/dbraw/zinc/76/14/05/361761405.db2.gz UYDNTKZJAMFHKM-VIFPVBQESA-N 0 2 260.120 2.428 50 0 CEAALN O=C([O-])c1cccc(Nc2cc[nH+]c(NC3CC3)n2)c1 ZINC000096693830 185109333 /nfs/dbraw/zinc/10/93/33/185109333.db2.gz WRNUOWCQMVVCQZ-UHFFFAOYSA-N 0 2 270.292 2.493 50 0 CEAALN Cc1ccc2cccc(NS(=O)(=O)c3cn[nH]c3)c2n1 ZINC000061875542 362693833 /nfs/dbraw/zinc/69/38/33/362693833.db2.gz XRHUXUCYQYFPAU-UHFFFAOYSA-N 0 2 288.332 2.067 50 0 CEAALN O=C([O-])[C@@H]1CS[C@H](c2cccc(Br)c2)[NH2+]1 ZINC000000138446 361133803 /nfs/dbraw/zinc/13/38/03/361133803.db2.gz LZVZEQCJORCGOK-DTWKUNHWSA-N 0 2 288.166 2.237 50 0 CEAALN Cc1ccc(OCCSc2nnc(C)c(=O)[nH]2)cc1 ZINC000002606953 361242324 /nfs/dbraw/zinc/24/23/24/361242324.db2.gz JKWVARODVUMKLF-UHFFFAOYSA-N 0 2 277.349 2.365 50 0 CEAALN COc1ccc2nc([C@H]3[NH2+][C@H](C(=O)[O-])CS3)ccc2c1 ZINC000004000096 361295871 /nfs/dbraw/zinc/29/58/71/361295871.db2.gz OXSIGZXEVCVMHP-STQMWFEESA-N 0 2 290.344 2.032 50 0 CEAALN CCOC(=O)Cc1cc(=O)n2[nH]cc(-c3ccccc3)c2n1 ZINC000018276151 361517899 /nfs/dbraw/zinc/51/78/99/361517899.db2.gz GLDRVVHUCLPQNU-UHFFFAOYSA-N 0 2 297.314 2.208 50 0 CEAALN CCn1c(C[N@@H+]2CCC[C@H]2C(=O)[O-])nc2c1cccc2F ZINC000237213176 370701620 /nfs/dbraw/zinc/70/16/20/370701620.db2.gz AVGGEVSXHPUFIF-LBPRGKRZSA-N 0 2 291.326 2.244 50 0 CEAALN CCn1c(C[N@H+]2CCC[C@H]2C(=O)[O-])nc2c1cccc2F ZINC000237213176 370701623 /nfs/dbraw/zinc/70/16/23/370701623.db2.gz AVGGEVSXHPUFIF-LBPRGKRZSA-N 0 2 291.326 2.244 50 0 CEAALN Oc1c(F)nc(Br)cc1Br ZINC000095495559 364391861 /nfs/dbraw/zinc/39/18/61/364391861.db2.gz MFTJSJBLHPHPAI-UHFFFAOYSA-N 0 2 270.883 2.451 50 0 CEAALN CCCc1nn2c(nc(-c3ccccc3)cc2=O)[nH]1 ZINC000100137512 364540236 /nfs/dbraw/zinc/54/02/36/364540236.db2.gz XCFLBSGUXLWBAZ-UHFFFAOYSA-N 0 2 254.293 2.037 50 0 CEAALN Cc1ccc(N)c(-c2nc(=O)c(-c3ccccc3)n[nH]2)c1 ZINC000170620151 367388439 /nfs/dbraw/zinc/38/84/39/367388439.db2.gz GBPTZHORHIJPCD-UHFFFAOYSA-N 0 2 278.315 2.390 50 0 CEAALN O=C([O-])c1ccc(-n2cc[nH+]c2)c(Br)c1 ZINC000042684271 304230995 /nfs/dbraw/zinc/23/09/95/304230995.db2.gz DPGOYWGOSVWTDZ-UHFFFAOYSA-N 0 2 267.082 2.333 50 0 CEAALN N=C1NC(=O)[C@@H](CC(=O)c2ccc3c(c2)CCCC3)S1 ZINC000006227712 170183937 /nfs/dbraw/zinc/18/39/37/170183937.db2.gz AYPAIJFRTZQKAP-CYBMUJFWSA-N 0 2 288.372 2.305 50 0 CEAALN N=C1NC(=O)C(CC(=O)c2ccc3c(c2)CCCC3)S1 ZINC000006227712 170183939 /nfs/dbraw/zinc/18/39/39/170183939.db2.gz AYPAIJFRTZQKAP-CYBMUJFWSA-N 0 2 288.372 2.305 50 0 CEAALN COc1ccc(NS(=O)(=O)c2ccccc2F)cn1 ZINC000007056547 170265101 /nfs/dbraw/zinc/26/51/01/170265101.db2.gz FJDJNECTYYGVHN-UHFFFAOYSA-N 0 2 282.296 2.030 50 0 CEAALN O=C([O-])[C@H]1CCC[N@@H+]1Cc1ncc(-c2ccccc2)o1 ZINC000035302014 172116088 /nfs/dbraw/zinc/11/60/88/172116088.db2.gz PQOPKCACFCYHBP-GFCCVEGCSA-N 0 2 272.304 2.391 50 0 CEAALN O=C([O-])[C@H]1CCC[N@H+]1Cc1ncc(-c2ccccc2)o1 ZINC000035302014 172116089 /nfs/dbraw/zinc/11/60/89/172116089.db2.gz PQOPKCACFCYHBP-GFCCVEGCSA-N 0 2 272.304 2.391 50 0 CEAALN COCc1cccc(S(=O)(=O)Nc2nccs2)c1 ZINC000072240310 176347880 /nfs/dbraw/zinc/34/78/80/176347880.db2.gz HPUZMMKSLDHYRM-UHFFFAOYSA-N 0 2 284.362 2.090 50 0 CEAALN CC(C)c1cc(C(=O)NCc2n[nH]c(=N)s2)cs1 ZINC000534676084 328356368 /nfs/dbraw/zinc/35/63/68/328356368.db2.gz XLLMYEXNSSOBLS-UHFFFAOYSA-N 0 2 282.394 2.066 50 0 CEAALN O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C(=O)N1 ZINC000005850213 343355094 /nfs/dbraw/zinc/35/50/94/343355094.db2.gz IKVPZYAOGOJTLK-UHFFFAOYSA-N 0 2 280.283 2.179 50 0 CEAALN COc1cccc2c1C(=O)C[C@@H]2NC(=O)C(F)(F)F ZINC000001384234 361202386 /nfs/dbraw/zinc/20/23/86/361202386.db2.gz VRFRWUMANFLDDC-ZETCQYMHSA-N 0 2 273.210 2.001 50 0 CEAALN Cc1csc(NS(=O)(=O)Cc2ccccc2)n1 ZINC000001457081 361206484 /nfs/dbraw/zinc/20/64/84/361206484.db2.gz OCDOROMVZHJGGU-UHFFFAOYSA-N 0 2 268.363 2.393 50 0 CEAALN Cc1nnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O ZINC000004024556 361298084 /nfs/dbraw/zinc/29/80/84/361298084.db2.gz QNQHZFQVIYQPQT-UHFFFAOYSA-N 0 2 255.199 2.159 50 0 CEAALN O=C([O-])[C@@H]1CS[C@H](c2cccc(OC(F)F)c2)[NH2+]1 ZINC000011766263 361364334 /nfs/dbraw/zinc/36/43/34/361364334.db2.gz MKELJKCVNKLGPM-DTWKUNHWSA-N 0 2 275.276 2.076 50 0 CEAALN O=S(=O)(Nc1cccnc1)c1cc(F)ccc1F ZINC000013323320 361425087 /nfs/dbraw/zinc/42/50/87/361425087.db2.gz COODKJUJQSNKLV-UHFFFAOYSA-N 0 2 270.260 2.161 50 0 CEAALN O=c1[nH]c(=S)[nH]c(O)c1Cc1ccccc1Cl ZINC000018161751 361515081 /nfs/dbraw/zinc/51/50/81/361515081.db2.gz MUCRNWJRNSFXIB-UHFFFAOYSA-N 0 2 268.725 2.382 50 0 CEAALN Cc1cc(=NC(=O)NC(=O)c2ccccc2)s[nH]1 ZINC000027757769 361658979 /nfs/dbraw/zinc/65/89/79/361658979.db2.gz NLJRPTCJJKPFOE-UHFFFAOYSA-N 0 2 261.306 2.413 50 0 CEAALN CCOc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1 ZINC000028227315 361669760 /nfs/dbraw/zinc/66/97/60/361669760.db2.gz SDQOAJGBMJRKGD-UHFFFAOYSA-N 0 2 299.377 2.046 50 0 CEAALN Cc1ocnc1CNC(=O)c1cc(F)cc(Cl)c1O ZINC000095450898 364384559 /nfs/dbraw/zinc/38/45/59/364384559.db2.gz QPMIRGCWALLWFA-UHFFFAOYSA-N 0 2 284.674 2.411 50 0 CEAALN CC(C)(C)SCCNC(=O)c1cccc2[nH]nnc21 ZINC000225478764 370298079 /nfs/dbraw/zinc/29/80/79/370298079.db2.gz NLQWRPPLFLWIQY-UHFFFAOYSA-N 0 2 278.381 2.219 50 0 CEAALN 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