smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)S(=O)(=O)N1CCC(C(=O)[O-])(n2cc[nH+]c2)CC1 ZINC000072457458 216242316 /nfs/dbraw/zinc/24/23/16/216242316.db2.gz JSJAZEQAKYYSRR-UHFFFAOYSA-N 0 2 330.410 0.345 50 0 ECAALN O=C(C[C@@H]1NC(=O)NC1=O)NCCCc1nc2cc(F)ccc2[nH]1 ZINC000216306767 241180243 /nfs/dbraw/zinc/18/02/43/241180243.db2.gz YNFCDUUULZUKRP-NSHDSACASA-N 0 2 333.323 0.349 50 0 ECAALN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)CNC(=O)OCc1ccccc1 ZINC000001707444 304171177 /nfs/dbraw/zinc/17/11/77/304171177.db2.gz MGWOHDNBHDHWGD-ZDUSSCGKSA-N 0 2 346.343 0.448 50 0 ECAALN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)OCc1ccccc1 ZINC000001707444 304171179 /nfs/dbraw/zinc/17/11/79/304171179.db2.gz MGWOHDNBHDHWGD-ZDUSSCGKSA-N 0 2 346.343 0.448 50 0 ECAALN CC(=O)N1C[C@H](C)Oc2ccc(S(=O)(=O)Nc3nn[nH]n3)cc21 ZINC000071447135 436006604 /nfs/dbraw/zinc/00/66/04/436006604.db2.gz ZANOTPAFVQFZTD-ZETCQYMHSA-N 0 2 338.349 0.134 50 0 ECAALN COc1ccc(S(=O)(=O)N2CC[NH+](CCC(=O)[O-])CC2)cc1 ZINC000008492449 436028987 /nfs/dbraw/zinc/02/89/87/436028987.db2.gz ARLOZUWEOOZORM-UHFFFAOYSA-N 0 2 328.390 0.476 50 0 ECAALN C[C@@H]1CN(C(=O)Cc2csc(NS(C)(=O)=O)n2)C[C@@H](C)O1 ZINC000012324132 436047930 /nfs/dbraw/zinc/04/79/30/436047930.db2.gz SHTMJYCMCKRYCF-RKDXNWHRSA-N 0 2 333.435 0.693 50 0 ECAALN COc1ccccc1CNC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000040539333 436265861 /nfs/dbraw/zinc/26/58/61/436265861.db2.gz KTVVRHCZGVNMFT-UHFFFAOYSA-N 0 2 326.312 0.550 50 0 ECAALN O=S(=O)(Nc1nc(CN2CCOCC2)cs1)c1cccnc1 ZINC000078556690 436270071 /nfs/dbraw/zinc/27/00/71/436270071.db2.gz IYYNLHBBCXLGPM-UHFFFAOYSA-N 0 2 340.430 1.171 50 0 ECAALN CC1(C)S[C@H]([C@H]2NC(=O)[C@H](c3ccccc3)NC2=O)[NH2+][C@H]1C(=O)[O-] ZINC000101928985 436549947 /nfs/dbraw/zinc/54/99/47/436549947.db2.gz SYAJCNSGBADDGZ-AYGWYOGXSA-N 0 2 349.412 0.237 50 0 ECAALN Cc1nn2c(ncc(C(=O)N3CCC[C@](CO)(CC4CC4)C3)c2=O)[nH]1 ZINC000102638013 436551539 /nfs/dbraw/zinc/55/15/39/436551539.db2.gz SUCIXCTZZPELFM-KRWDZBQOSA-N 0 2 345.403 0.741 50 0 ECAALN C[NH+](C)Cc1nc(C(=O)N[C@@H]2COCC[C@@H]2OCC(=O)[O-])cs1 ZINC000223375514 436707435 /nfs/dbraw/zinc/70/74/35/436707435.db2.gz BMHKBOXTFCPJEG-KOLCDFICSA-N 0 2 343.405 0.193 50 0 ECAALN CNC(=O)Cn1cc(NS(=O)(=O)c2cccc(F)c2F)cn1 ZINC000069418158 436773067 /nfs/dbraw/zinc/77/30/67/436773067.db2.gz XZOVMYBGYGZVAF-UHFFFAOYSA-N 0 2 330.316 0.708 50 0 ECAALN COC(=O)Cn1cnc(NS(=O)(=O)c2ccc(F)cc2F)n1 ZINC000408513014 438581383 /nfs/dbraw/zinc/58/13/83/438581383.db2.gz UITKYOGAXIGQSI-UHFFFAOYSA-N 0 2 332.288 0.530 50 0 ECAALN O=C(NCc1n[nH]c(=O)[nH]1)NC[C@H]1CCCN(c2ncccn2)C1 ZINC000426519336 254788430 /nfs/dbraw/zinc/78/84/30/254788430.db2.gz VRQSZBFSSAKWAW-SNVBAGLBSA-N 0 2 332.368 0.016 50 0 ECAALN O=C(c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)N1CCO[C@H]2CCCC[C@@H]21 ZINC000056018219 304593440 /nfs/dbraw/zinc/59/34/40/304593440.db2.gz CCFBXFPWNDYIOD-RYUDHWBXSA-N 0 2 330.344 0.807 50 0 ECAALN COC(=O)C[C@H](C(=O)OC)C(=O)c1cn(-c2ccc(OC)cc2)nn1 ZINC000004085397 435976325 /nfs/dbraw/zinc/97/63/25/435976325.db2.gz WFWTYWXNYWRSAN-LBPRGKRZSA-N 0 2 347.327 0.811 50 0 ECAALN Cc1nn2c(nc(C)c(Cc3c(C)nc4[nH]c(C)nn4c3=O)c2=O)[nH]1 ZINC000005576271 435991629 /nfs/dbraw/zinc/99/16/29/435991629.db2.gz QDFHEDDYGCRWNZ-UHFFFAOYSA-N 0 2 340.347 0.798 50 0 ECAALN COc1ccc(OC)c(NS(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000008844449 436030541 /nfs/dbraw/zinc/03/05/41/436030541.db2.gz ZPWLHLLRHZERRR-SNVBAGLBSA-N 0 2 335.403 0.633 50 0 ECAALN CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cc1 ZINC000006160277 435995813 /nfs/dbraw/zinc/99/58/13/435995813.db2.gz CWZGEMPPXLJBME-CYBMUJFWSA-N 0 2 339.373 0.783 50 0 ECAALN CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cc1 ZINC000006160277 435995822 /nfs/dbraw/zinc/99/58/22/435995822.db2.gz CWZGEMPPXLJBME-CYBMUJFWSA-N 0 2 339.373 0.783 50 0 ECAALN COc1ccc(CN(C)C(=O)CCn2[nH]c(=O)ccc2=O)cc1OC ZINC000012806320 436057340 /nfs/dbraw/zinc/05/73/40/436057340.db2.gz AQPMSSNXODFINT-UHFFFAOYSA-N 0 2 347.371 0.603 50 0 ECAALN O=C(Cc1cc(=O)[nH][nH]c1=O)N1CC[C@@H](Cc2ccc(CO)cc2)C1 ZINC000091849049 436462760 /nfs/dbraw/zinc/46/27/60/436462760.db2.gz FSMSWYLIXFLBEA-AWEZNQCLSA-N 0 2 343.383 0.602 50 0 ECAALN O=C(c1nc(=O)[nH][nH]1)N1CCN(c2nc3ccccc3s2)CC1 ZINC000089881628 436419646 /nfs/dbraw/zinc/41/96/46/436419646.db2.gz AEKYWSQONJMVFK-UHFFFAOYSA-N 0 2 330.373 0.670 50 0 ECAALN CCn1c(C)cc(C)c(C(=O)N2Cc3[nH]c[nH+]c3C[C@@H]2C(=O)[O-])c1=O ZINC000096152572 436518364 /nfs/dbraw/zinc/51/83/64/436518364.db2.gz QRHHWWOCXBRYMY-CYBMUJFWSA-N 0 2 344.371 0.860 50 0 ECAALN CCn1c(C)cc(C)c(C(=O)N2Cc3[nH+]c[nH]c3C[C@@H]2C(=O)[O-])c1=O ZINC000096152572 436518367 /nfs/dbraw/zinc/51/83/67/436518367.db2.gz QRHHWWOCXBRYMY-CYBMUJFWSA-N 0 2 344.371 0.860 50 0 ECAALN O=C(c1ccc2c(c1)OCO2)N1CCc2nc3cc[nH]n3c(=O)c2C1 ZINC000102990517 436552825 /nfs/dbraw/zinc/55/28/25/436552825.db2.gz NPFHUWJVJZJZKL-UHFFFAOYSA-N 0 2 338.323 0.950 50 0 ECAALN COC(=O)Cc1cc(C2CCN(C(=O)[C@@H](O)C(F)(F)F)CC2)n[nH]1 ZINC000067673470 436721220 /nfs/dbraw/zinc/72/12/20/436721220.db2.gz RXEZPABJWRWBGZ-GFCCVEGCSA-N 0 2 349.309 0.754 50 0 ECAALN Cn1cc(S(=O)(=O)N2CC[NH+](CC3CC3)CC2)cc1C(=O)[O-] ZINC000237704093 436743480 /nfs/dbraw/zinc/74/34/80/436743480.db2.gz ZRMJZSHINYBOLV-UHFFFAOYSA-N 0 2 327.406 0.440 50 0 ECAALN CCn1cc(S(=O)(=O)Nc2ccccc2O[C@@H]2CC(=O)N2)cn1 ZINC000585140195 439633550 /nfs/dbraw/zinc/63/35/50/439633550.db2.gz UHXQQBKKBVOWFL-CQSZACIVSA-N 0 2 336.373 0.929 50 0 ECAALN CCN1C(=O)COc2ccc(S(=O)(=O)Nc3cnn(C)c3)cc21 ZINC000227167614 535432991 /nfs/dbraw/zinc/43/29/91/535432991.db2.gz QNHFWTRXHMOBLB-UHFFFAOYSA-N 0 2 336.373 0.966 50 0 ECAALN COc1ccc(-c2n[n-]c(NCCC[NH+]3CCOCC3)nc2=O)cc1 ZINC000027300961 202154357 /nfs/dbraw/zinc/15/43/57/202154357.db2.gz UFJZLDZHHRGRCD-UHFFFAOYSA-N 0 2 345.403 0.975 50 0 ECAALN Cn1cc([C@@H]2CCCN2C(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)cn1 ZINC000071796749 202354005 /nfs/dbraw/zinc/35/40/05/202354005.db2.gz JBTDAGIAVOPSRJ-LBPRGKRZSA-N 0 2 340.343 0.735 50 0 ECAALN O=C([O-])C1(n2cc[nH+]c2)CCN(C(=O)[C@H]2CC(=O)N(C3CC3)C2)CC1 ZINC000072418283 203218660 /nfs/dbraw/zinc/21/86/60/203218660.db2.gz HYCDMTJKQDSTKX-LBPRGKRZSA-N 0 2 346.387 0.296 50 0 ECAALN Cn1cc[nH+]c1CN1CCN([C@@H](C(=O)[O-])c2ccc(N)nc2)CC1 ZINC000095523544 203757755 /nfs/dbraw/zinc/75/77/55/203757755.db2.gz UABGNZPRHCKESY-OAHLLOKOSA-N 0 2 330.392 0.341 50 0 ECAALN Cc1nc2[nH]c(N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)nn2c(=O)c1Cl ZINC000101409215 300893309 /nfs/dbraw/zinc/89/33/09/300893309.db2.gz HISIUFGXGPIWQK-OCAPTIKFSA-N 0 2 333.735 0.835 50 0 ECAALN COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(O)[nH]c(=S)[nH]c1=O ZINC000015108139 436080034 /nfs/dbraw/zinc/08/00/34/436080034.db2.gz HZZCYXFKRWWYFV-VIFPVBQESA-N 0 2 336.325 0.062 50 0 ECAALN COc1ccc2[nH]c(CNC(=O)CC[C@H]3NC(=O)NC3=O)nc2c1 ZINC000091535968 436452009 /nfs/dbraw/zinc/45/20/09/436452009.db2.gz DFXFOCNGIMLCSC-SNVBAGLBSA-N 0 2 331.332 0.176 50 0 ECAALN COc1ccc2nc(CNC(=O)CC[C@H]3NC(=O)NC3=O)[nH]c2c1 ZINC000091535968 436452012 /nfs/dbraw/zinc/45/20/12/436452012.db2.gz DFXFOCNGIMLCSC-SNVBAGLBSA-N 0 2 331.332 0.176 50 0 ECAALN CCc1c(C)nn(CC(=O)N2Cc3[nH+]c[nH]c3C[C@@H]2C(=O)[O-])c1C ZINC000096130320 436515409 /nfs/dbraw/zinc/51/54/09/436515409.db2.gz MLJQFKFDFFKVNY-CQSZACIVSA-N 0 2 331.376 0.824 50 0 ECAALN CCc1c(C)nn(CC(=O)N2Cc3[nH]c[nH+]c3C[C@@H]2C(=O)[O-])c1C ZINC000096130320 436515410 /nfs/dbraw/zinc/51/54/10/436515410.db2.gz MLJQFKFDFFKVNY-CQSZACIVSA-N 0 2 331.376 0.824 50 0 ECAALN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)C1CCN(C(=O)C2CC2)CC1 ZINC000095502439 436496747 /nfs/dbraw/zinc/49/67/47/436496747.db2.gz QRYJOSVUUAEXQN-ZDUSSCGKSA-N 0 2 334.376 0.170 50 0 ECAALN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)C1CCN(C(=O)C2CC2)CC1 ZINC000095502439 436496751 /nfs/dbraw/zinc/49/67/51/436496751.db2.gz QRYJOSVUUAEXQN-ZDUSSCGKSA-N 0 2 334.376 0.170 50 0 ECAALN Nc1cc(N2C[C@H]3COc4ccccc4C[C@@]3(C(=O)[O-])C2)nc(N)[nH+]1 ZINC000095525621 436499448 /nfs/dbraw/zinc/49/94/48/436499448.db2.gz ORFPMKPDTSFRPT-APPDUMDISA-N 0 2 341.371 0.783 50 0 ECAALN Nc1cc(N2C[C@H]3COc4ccccc4C[C@@]3(C(=O)[O-])C2)[nH+]c(N)n1 ZINC000095525621 436499452 /nfs/dbraw/zinc/49/94/52/436499452.db2.gz ORFPMKPDTSFRPT-APPDUMDISA-N 0 2 341.371 0.783 50 0 ECAALN CNS(=O)(=O)c1ccc(C[N@@H+]2CCOC[C@@H]2CC(=O)[O-])cc1 ZINC000097675213 436544177 /nfs/dbraw/zinc/54/41/77/436544177.db2.gz NBVZMNGGTUIOBN-LBPRGKRZSA-N 0 2 328.390 0.270 50 0 ECAALN CNS(=O)(=O)c1ccc(C[N@H+]2CCOC[C@@H]2CC(=O)[O-])cc1 ZINC000097675213 436544178 /nfs/dbraw/zinc/54/41/78/436544178.db2.gz NBVZMNGGTUIOBN-LBPRGKRZSA-N 0 2 328.390 0.270 50 0 ECAALN Cn1nnc(NS(=O)(=O)c2ccc(Br)c(F)c2)n1 ZINC000232294493 436718174 /nfs/dbraw/zinc/71/81/74/436718174.db2.gz PQSXNNCZJKQNPW-UHFFFAOYSA-N 0 2 336.146 0.913 50 0 ECAALN COc1ccccc1-n1cc(CNC(=O)Cc2n[nH]c(=O)[nH]2)cn1 ZINC000426740465 438073903 /nfs/dbraw/zinc/07/39/03/438073903.db2.gz KNGOZQKDNFOQMX-UHFFFAOYSA-N 0 2 328.332 0.564 50 0 ECAALN O=C1C[C@@H](Oc2ccccc2NS(=O)(=O)C[C@H]2CCCO2)N1 ZINC000585119224 439633169 /nfs/dbraw/zinc/63/31/69/439633169.db2.gz YCLYEUCHLDXQQB-QMTHXVAHSA-N 0 2 326.374 0.832 50 0 ECAALN CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)[O-] ZINC000022009318 202077865 /nfs/dbraw/zinc/07/78/65/202077865.db2.gz TXKSEEXWAGLOIY-UHFFFAOYSA-N 0 2 328.390 0.720 50 0 in-vitro ECAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)Cn1ccccc1=O ZINC000040039513 202166486 /nfs/dbraw/zinc/16/64/86/202166486.db2.gz GTMNHMGSUVFZSB-UHFFFAOYSA-N 0 2 330.369 0.805 50 0 ECAALN O=C([O-])c1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000013060416 207281766 /nfs/dbraw/zinc/28/17/66/207281766.db2.gz QNNNXUSLTAMPGZ-UHFFFAOYSA-N 0 2 328.390 0.385 50 0 ECAALN O=C([O-])COCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000000147557 435949404 /nfs/dbraw/zinc/94/94/04/435949404.db2.gz KMJHBSGSWYTLIU-UHFFFAOYSA-N 0 2 336.344 0.161 50 0 ECAALN O=C([O-])c1ccc(C=NNC(=S)NCC[NH+]2CCOCC2)cc1 ZINC000012488711 436052156 /nfs/dbraw/zinc/05/21/56/436052156.db2.gz OSKMCGGZIXNWFU-UHFFFAOYSA-N 0 2 336.417 0.515 50 0 ECAALN O=c1[nH]c(O)c([C@H]2c3ccccc3Oc3[nH]c(=O)[nH]c(=O)c32)c(=O)[nH]1 ZINC000018177963 436103685 /nfs/dbraw/zinc/10/36/85/436103685.db2.gz TYOASCKTVMEBDL-SSDOTTSWSA-N 0 2 342.267 0.328 50 0 ECAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)C1=NN(C)C(=O)CC1 ZINC000014372243 436074215 /nfs/dbraw/zinc/07/42/15/436074215.db2.gz WUTFXWFGRBRXAF-UHFFFAOYSA-N 0 2 333.373 0.551 50 0 ECAALN O=C(NC[C@@H]1Cc2ccccc2O1)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000048272698 436445759 /nfs/dbraw/zinc/44/57/59/436445759.db2.gz PJTVJCCAZHPTSO-NSHDSACASA-N 0 2 338.323 0.757 50 0 ECAALN Cc1nc(C2CC2)ncc1C(=O)N1CCc2c(=O)n(CCO)[nH]c2C1 ZINC000097823488 436544795 /nfs/dbraw/zinc/54/47/95/436544795.db2.gz QTIMINIFTXPOPX-UHFFFAOYSA-N 0 2 343.387 0.343 50 0 ECAALN CCOC(=O)c1c[nH]n(CC(=O)NCCc2ccccc2OC)c1=N ZINC000100992938 436547570 /nfs/dbraw/zinc/54/75/70/436547570.db2.gz IUDHMCIHTIQPNK-UHFFFAOYSA-N 0 2 346.387 0.840 50 0 ECAALN O=C(CCNS(=O)(=O)c1cccnc1)Nc1ccc2nn[nH]c2c1 ZINC000408513162 438581747 /nfs/dbraw/zinc/58/17/47/438581747.db2.gz ORDBFIVPZPMASM-UHFFFAOYSA-N 0 2 346.372 0.660 50 0 ECAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)[C@@H]1CC(=O)N(C2CC2)C1 ZINC000029602962 202188974 /nfs/dbraw/zinc/18/89/74/202188974.db2.gz VFRMMGXJUCVEHZ-SECBINFHSA-N 0 2 346.412 0.954 50 0 ECAALN O=C([O-])C1(n2cc[nH+]c2)CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000072434944 216229793 /nfs/dbraw/zinc/22/97/93/216229793.db2.gz OQYWXSMGLQZENQ-UHFFFAOYSA-N 0 2 336.373 0.543 50 0 ECAALN O=C([O-])C1(O)CCN(C(=O)[C@@H](Cc2c[nH+]c[nH]2)n2cccc2)CC1 ZINC000071748963 203105867 /nfs/dbraw/zinc/10/58/67/203105867.db2.gz JKNGLBYTRGFERD-CYBMUJFWSA-N 0 2 332.360 0.433 50 0 ECAALN O=C([O-])C1(O)CCN(C(=O)[C@@H](Cc2c[nH]c[nH+]2)n2cccc2)CC1 ZINC000071748963 203105870 /nfs/dbraw/zinc/10/58/70/203105870.db2.gz JKNGLBYTRGFERD-CYBMUJFWSA-N 0 2 332.360 0.433 50 0 ECAALN COc1ccc(C[N@@H+]2CCO[C@@H](C(=O)[O-])C2)cc1Cn1cncn1 ZINC000072424901 203221052 /nfs/dbraw/zinc/22/10/52/203221052.db2.gz 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O=C([O-])C1(n2cc[nH+]c2)CCN(C(=O)COC[C@@H]2CCCO2)CC1 ZINC000072476034 203231655 /nfs/dbraw/zinc/23/16/55/203231655.db2.gz PIVJDYGVCHMIPE-ZDUSSCGKSA-N 0 2 337.376 0.481 50 0 ECAALN Cc1cc(C)c(CNC(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)c(=O)[nH]1 ZINC000084072782 203523809 /nfs/dbraw/zinc/52/38/09/203523809.db2.gz ZWEGMHXYTAWCKF-UHFFFAOYSA-N 0 2 341.327 0.259 50 0 ECAALN O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000004180306 304210696 /nfs/dbraw/zinc/21/06/96/304210696.db2.gz GJLWJVXHLAZRSS-OSRDXIQISA-N 0 2 331.372 0.608 50 0 ECAALN CC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@@H]1c1cccs1 ZINC000101766052 278074590 /nfs/dbraw/zinc/07/45/90/278074590.db2.gz RROAVWWEZBMWET-SECBINFHSA-N 0 2 334.357 0.538 50 0 ECAALN CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@@H]1c1cccs1 ZINC000101766052 278074591 /nfs/dbraw/zinc/07/45/91/278074591.db2.gz RROAVWWEZBMWET-SECBINFHSA-N 0 2 334.357 0.538 50 0 ECAALN COc1ccc(OC)c(NS(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 ZINC000008844450 295177022 /nfs/dbraw/zinc/17/70/22/295177022.db2.gz ZPWLHLLRHZERRR-JTQLQIEISA-N 0 2 335.403 0.633 50 0 ECAALN Cn1cc(S(=O)(=O)Nc2ncn(Cc3cccc(F)c3)n2)cn1 ZINC000002803954 435970315 /nfs/dbraw/zinc/97/03/15/435970315.db2.gz XIIORBPNINKJCL-UHFFFAOYSA-N 0 2 336.352 1.000 50 0 ECAALN COCCC[C@]1(C(=O)[O-])CCCN(c2cc(NCCO)[nH+]cn2)C1 ZINC000091462395 436450988 /nfs/dbraw/zinc/45/09/88/436450988.db2.gz GFNPRIKVACFRPS-MRXNPFEDSA-N 0 2 338.408 0.979 50 0 ECAALN COCCC[C@]1(C(=O)[O-])CCCN(c2cc(NCCO)nc[nH+]2)C1 ZINC000091462395 436450993 /nfs/dbraw/zinc/45/09/93/436450993.db2.gz GFNPRIKVACFRPS-MRXNPFEDSA-N 0 2 338.408 0.979 50 0 ECAALN O=C(Cn1ncc2ccccc2c1=O)N1CCC[C@H]1c1n[nH]c(=O)[nH]1 ZINC000091849335 436462408 /nfs/dbraw/zinc/46/24/08/436462408.db2.gz SIMYQUVNCFIDDL-LBPRGKRZSA-N 0 2 340.343 0.172 50 0 ECAALN O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1CCC(=O)N(CC2CCCCC2)C1 ZINC000091934560 436464601 /nfs/dbraw/zinc/46/46/01/436464601.db2.gz UYPWHQCLWNZIRP-GFCCVEGCSA-N 0 2 335.408 0.533 50 0 ECAALN CN(C)C(=O)Cn1cc(NS(=O)(=O)c2ccc(F)cc2)cn1 ZINC000066242188 436680967 /nfs/dbraw/zinc/68/09/67/436680967.db2.gz NLDTXACQARDMRQ-UHFFFAOYSA-N 0 2 326.353 0.911 50 0 ECAALN CNS(=O)(=O)c1ccc(C[N@@H+]2CCOC[C@H]2CC(=O)[O-])cc1 ZINC000097675214 219047077 /nfs/dbraw/zinc/04/70/77/219047077.db2.gz NBVZMNGGTUIOBN-GFCCVEGCSA-N 0 2 328.390 0.270 50 0 ECAALN CNS(=O)(=O)c1ccc(C[N@H+]2CCOC[C@H]2CC(=O)[O-])cc1 ZINC000097675214 219047078 /nfs/dbraw/zinc/04/70/78/219047078.db2.gz NBVZMNGGTUIOBN-GFCCVEGCSA-N 0 2 328.390 0.270 50 0 ECAALN CC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@H]1c1ccc(O)cc1 ZINC000101766057 219163001 /nfs/dbraw/zinc/16/30/01/219163001.db2.gz RXKSVZVUTNNGCF-LBPRGKRZSA-N 0 2 344.327 0.182 50 0 ECAALN CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@H]1c1ccc(O)cc1 ZINC000101766057 219163003 /nfs/dbraw/zinc/16/30/03/219163003.db2.gz RXKSVZVUTNNGCF-LBPRGKRZSA-N 0 2 344.327 0.182 50 0 ECAALN COc1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2)c(OC)c1 ZINC000101763593 219163258 /nfs/dbraw/zinc/16/32/58/219163258.db2.gz WOUOATGAXQXXBE-SNVBAGLBSA-N 0 2 346.343 0.235 50 0 ECAALN COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(C)c3O)=NN2)c(OC)c1 ZINC000101763593 219163261 /nfs/dbraw/zinc/16/32/61/219163261.db2.gz WOUOATGAXQXXBE-SNVBAGLBSA-N 0 2 346.343 0.235 50 0 ECAALN COC(=O)c1cccc(S(=O)(=O)Nc2cnn(CCO)c2)c1C ZINC000069820219 215595896 /nfs/dbraw/zinc/59/58/96/215595896.db2.gz PALPUCHFJCWXGW-UHFFFAOYSA-N 0 2 339.373 0.771 50 0 ECAALN Cn1ncc2c1nc(-c1ccncc1)nc2NCCc1n[nH]c(=O)[nH]1 ZINC000072473024 216250815 /nfs/dbraw/zinc/25/08/15/216250815.db2.gz WITUCVYDQIQKNX-UHFFFAOYSA-N 0 2 337.347 0.491 50 0 ECAALN O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1C(=O)Cn1c(=O)oc2ccccc21 ZINC000096167002 304205288 /nfs/dbraw/zinc/20/52/88/304205288.db2.gz BYBWNDDGYQRRDN-GFCCVEGCSA-N 0 2 342.311 0.356 50 0 ECAALN O=C([O-])[C@H]1Cc2[nH+]c[nH]c2CN1C(=O)Cn1c(=O)oc2ccccc21 ZINC000096167002 304205291 /nfs/dbraw/zinc/20/52/91/304205291.db2.gz BYBWNDDGYQRRDN-GFCCVEGCSA-N 0 2 342.311 0.356 50 0 ECAALN COC(=O)[C@H](NC(=O)Cc1csc(NS(C)(=O)=O)n1)C(C)C ZINC000012324091 211347823 /nfs/dbraw/zinc/34/78/23/211347823.db2.gz SKWAFCCNZJMPSV-SNVBAGLBSA-N 0 2 349.434 0.371 50 0 ECAALN CCOC(=O)C1=C2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2N(C(C)=O)N1 ZINC000004837915 210293128 /nfs/dbraw/zinc/29/31/28/210293128.db2.gz YEEASOZCRIKUAY-GXTWGEPZSA-N 0 2 343.339 0.321 50 0 ECAALN CCOC(=O)C1=C2C(=O)N(Cc3ccccc3)C(=O)C2N(C(C)=O)N1 ZINC000004837915 210293130 /nfs/dbraw/zinc/29/31/30/210293130.db2.gz YEEASOZCRIKUAY-GXTWGEPZSA-N 0 2 343.339 0.321 50 0 ECAALN CN1CC[NH+]([C@H](C(=O)N2CC[C@H](C(=O)[O-])C2)c2ccccc2)CC1 ZINC000178264882 290055309 /nfs/dbraw/zinc/05/53/09/290055309.db2.gz OUFQNRONCKBIRG-HOTGVXAUSA-N 0 2 331.416 0.908 50 0 ECAALN CN(C)S(=O)(=O)c1cccc(S(=O)(=O)Nc2ccccn2)c1 ZINC000096997769 436535852 /nfs/dbraw/zinc/53/58/52/436535852.db2.gz JNBXZYQCKYPNDI-UHFFFAOYSA-N 0 2 341.414 1.133 50 0 ECAALN CCOC(=O)c1c[nH]n(CC(=O)NCc2cccnc2OCC)c1=N ZINC000100993137 436547754 /nfs/dbraw/zinc/54/77/54/436547754.db2.gz JJNYTIPRAGOSHS-UHFFFAOYSA-N 0 2 347.375 0.582 50 0 ECAALN Cc1ccsc1[C@@H]1CCN(C(=O)Cn2[nH]c(=O)ccc2=O)C[C@H]1O ZINC000065494273 436665449 /nfs/dbraw/zinc/66/54/49/436665449.db2.gz ZCFLDLKHHUKSMC-VXGBXAGGSA-N 0 2 349.412 0.284 50 0 ECAALN CC(=O)c1c(C)nn([C@H](C)CC(=O)NCCc2n[nH]c(=O)[nH]2)c1C ZINC000426477532 438060630 /nfs/dbraw/zinc/06/06/30/438060630.db2.gz HUQBIKXWQBDHPN-MRVPVSSYSA-N 0 2 334.380 0.836 50 0 ECAALN CCOC(=O)C1=C2C(=O)N(Cc3ccccc3)C(=O)[C@H]2N(C(C)=O)N1 ZINC000101273907 219120848 /nfs/dbraw/zinc/12/08/48/219120848.db2.gz YEEASOZCRIKUAY-OCCSQVGLSA-N 0 2 343.339 0.321 50 0 ECAALN CCOC(=O)C1=C2C(=O)N(Cc3ccccc3)C(=O)C2N(C(C)=O)N1 ZINC000101273907 219120849 /nfs/dbraw/zinc/12/08/49/219120849.db2.gz YEEASOZCRIKUAY-OCCSQVGLSA-N 0 2 343.339 0.321 50 0 ECAALN CCOc1ncc(S(=O)(=O)N2CC[NH+](CC)CC2)cc1C(=O)[O-] ZINC000004110409 210121716 /nfs/dbraw/zinc/12/17/16/210121716.db2.gz PCRIWLRXFJTJPJ-UHFFFAOYSA-N 0 2 343.405 0.505 50 0 ECAALN CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cc(=O)[nH]o1)C2 ZINC000072121112 216014172 /nfs/dbraw/zinc/01/41/72/216014172.db2.gz BFTWUQFXWAFJJI-UHFFFAOYSA-N 0 2 333.348 0.047 50 0 ECAALN CC(=O)N1CCCC[C@@H]1C(=O)N1CCC(C(=O)[O-])(n2cc[nH+]c2)CC1 ZINC000072407546 216197926 /nfs/dbraw/zinc/19/79/26/216197926.db2.gz BGJDVTDXHBPHIU-CQSZACIVSA-N 0 2 348.403 0.686 50 0 ECAALN CSCC[C@H](O)C(=O)N1CCC(C(=O)[O-])(n2cc[nH+]c2)CC1 ZINC000072481445 216261887 /nfs/dbraw/zinc/26/18/87/216261887.db2.gz PCZSIUJLYJYQGQ-NSHDSACASA-N 0 2 327.406 0.399 50 0 ECAALN O=C([O-])[C@H]1c2[nH+]c[nH]c2CCN1C(=O)COCC(F)(F)C(F)F ZINC000072458038 304212349 /nfs/dbraw/zinc/21/23/49/304212349.db2.gz GTHSXIQEBIDHDV-SECBINFHSA-N 0 2 339.245 0.837 50 0 ECAALN CCn1ncnc1C[NH+]1CCC2(C[C@H](C(=O)[O-])N(C(C)=O)C2)CC1 ZINC000091664001 218042718 /nfs/dbraw/zinc/04/27/18/218042718.db2.gz RSDAIBPBIFHAKE-CYBMUJFWSA-N 0 2 335.408 0.586 50 0 ECAALN C[C@@H](NC(=O)CCc1n[nH]c(=O)[nH]c1=O)c1nc2ccccc2n1C ZINC000334160807 258016845 /nfs/dbraw/zinc/01/68/45/258016845.db2.gz MURAIUAAJFVPJD-SECBINFHSA-N 0 2 342.359 0.980 50 0 ECAALN Cc1[nH+]ccn1CCC(=O)N1C[C@H](CC(=O)[O-])[C@H](c2c[nH]nn2)C1 ZINC000299762411 258079776 /nfs/dbraw/zinc/07/97/76/258079776.db2.gz VCMBLAJFYZXZKQ-NWDGAFQWSA-N 0 2 332.364 0.417 50 0 ECAALN O=C([O-])C[C@H]1COCCN1C(=O)C[N@@H+]1CCOc2ccccc2C1 ZINC000299767725 258081966 /nfs/dbraw/zinc/08/19/66/258081966.db2.gz KBVFVLAIEMWFLI-AWEZNQCLSA-N 0 2 334.372 0.583 50 0 ECAALN O=C([O-])C[C@H]1COCCN1C(=O)C[N@H+]1CCOc2ccccc2C1 ZINC000299767725 258081967 /nfs/dbraw/zinc/08/19/67/258081967.db2.gz KBVFVLAIEMWFLI-AWEZNQCLSA-N 0 2 334.372 0.583 50 0 ECAALN CCc1c(C)cc(C(=O)N2CCc3[nH]c[nH+]c3[C@H]2C(=O)[O-])c(=O)n1C ZINC000072435994 436044153 /nfs/dbraw/zinc/04/41/53/436044153.db2.gz JPLQJBIRVGAFKN-AWEZNQCLSA-N 0 2 344.371 0.803 50 0 ECAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(CS(N)(=O)=O)cc1 ZINC000012735380 436054637 /nfs/dbraw/zinc/05/46/37/436054637.db2.gz XRHGPBZJXZRAST-UHFFFAOYSA-N 0 2 344.418 0.616 50 0 ECAALN CNC(=O)Cn1cnc(NS(=O)(=O)c2cc(C)sc2C)n1 ZINC000095962210 436502375 /nfs/dbraw/zinc/50/23/75/436502375.db2.gz ZLASXFXMNLPRJT-UHFFFAOYSA-N 0 2 329.407 0.503 50 0 ECAALN C[C@@H](C(=O)[O-])[NH+]1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000299740697 437107973 /nfs/dbraw/zinc/10/79/73/437107973.db2.gz BDYFSKSEYHMAGZ-VIFPVBQESA-N 0 2 334.344 0.744 50 0 ECAALN Cn1c(Cl)ncc1S(=O)(=O)Nc1ccc(OCCO)nc1 ZINC000952993470 611319106 /nfs/dbraw/zinc/31/91/06/611319106.db2.gz YDDYBOOQMSVQOZ-UHFFFAOYSA-N 0 2 332.769 0.640 50 0 ECAALN O=C([O-])[C@@H]1CN(C(=O)Cn2cccn2)CC[N@H+](Cc2cscn2)C1 ZINC000097618904 219042234 /nfs/dbraw/zinc/04/22/34/219042234.db2.gz CUNGJQIKNHTPJW-LBPRGKRZSA-N 0 2 349.416 0.385 50 0 ECAALN O=C([O-])[C@@H]1CN(C(=O)Cn2cccn2)CC[N@@H+](Cc2cscn2)C1 ZINC000097618904 219042237 /nfs/dbraw/zinc/04/22/37/219042237.db2.gz CUNGJQIKNHTPJW-LBPRGKRZSA-N 0 2 349.416 0.385 50 0 ECAALN CCc1c[nH]nc1C1CCN(C(=O)CC[C@H]2NC(=O)NC2=O)CC1 ZINC000067694568 215187005 /nfs/dbraw/zinc/18/70/05/215187005.db2.gz RDAQGCHHOTYTBS-GFCCVEGCSA-N 0 2 333.392 0.666 50 0 ECAALN 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