smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+](CC(=O)[O-])C1CCOCC1 ZINC000826754692 601044725 /nfs/dbraw/zinc/04/47/25/601044725.db2.gz QMJYTHJGFUYJJU-NSHDSACASA-N 0 1 329.397 0.134 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+](CC(=O)[O-])C1CCOCC1 ZINC000826754692 601044726 /nfs/dbraw/zinc/04/47/26/601044726.db2.gz QMJYTHJGFUYJJU-NSHDSACASA-N 0 1 329.397 0.134 20 50 ECGDMN C[C@H]1C[N@@H+](CC(=O)NNC(=O)c2cccc(Cl)c2)C[C@H]1C(=O)[O-] ZINC000828438120 601513260 /nfs/dbraw/zinc/51/32/60/601513260.db2.gz COIDGLBCXUVENL-JOYOIKCWSA-N 0 1 339.779 0.754 20 50 ECGDMN CN(CCC1CC1)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825919125 607523056 /nfs/dbraw/zinc/52/30/56/607523056.db2.gz UVJYLPUHSJRMKT-UHFFFAOYSA-N 0 1 343.391 0.360 20 50 ECGDMN O=C([O-])NNC(=O)NCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000832749055 605189105 /nfs/dbraw/zinc/18/91/05/605189105.db2.gz ZUMJKZZUVZEBMQ-UHFFFAOYSA-N 0 1 341.799 0.944 20 50 ECGDMN C[C@H](NCC(=O)NNC(=O)C(C)(C)C)c1cccc(-c2nn[nH]n2)c1 ZINC000824564534 608490583 /nfs/dbraw/zinc/49/05/83/608490583.db2.gz VINUDZUAOPMDEN-JTQLQIEISA-N 0 1 345.407 0.711 20 50 ECGDMN CC(C)(C)C(=O)NNC(=O)C[N@@H+](C1CC1)C1CCN(C(=O)[O-])CC1 ZINC000823754953 603556286 /nfs/dbraw/zinc/55/62/86/603556286.db2.gz VBJRLYQGGPKLNS-UHFFFAOYSA-N 0 1 340.424 0.787 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+]1CCC[C@@H]1CN(C)C(=O)[O-] ZINC000824170039 603579492 /nfs/dbraw/zinc/57/94/92/603579492.db2.gz CSKBCUULYARMGR-VXGBXAGGSA-N 0 1 328.413 0.643 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1CCC[C@@H]1CN(C)C(=O)[O-] ZINC000824170039 603579494 /nfs/dbraw/zinc/57/94/94/603579494.db2.gz CSKBCUULYARMGR-VXGBXAGGSA-N 0 1 328.413 0.643 20 50 ECGDMN C[C@H](C[N@@H+](CC(=O)NNC(=O)c1cccc(C#N)c1)C1CC1)C(=O)[O-] ZINC000833516734 604607523 /nfs/dbraw/zinc/60/75/23/604607523.db2.gz VADPENNOYBDULX-LLVKDONJSA-N 0 1 344.371 0.504 20 50 ECGDMN C[C@@H](C[N@@H+](CC(=O)NNC(=O)c1cccs1)C1CC1)C(=O)[O-] ZINC000833516715 605240083 /nfs/dbraw/zinc/24/00/83/605240083.db2.gz UNTRNMQVRJPKGR-VIFPVBQESA-N 0 1 325.390 0.694 20 50 ECGDMN CCC(=O)NNC(=O)[C@@H](C)N[C@H](C)c1cccc(-c2nn[nH]n2)c1 ZINC000825034362 608484509 /nfs/dbraw/zinc/48/45/09/608484509.db2.gz IIOPMSYJTMWRDC-NXEZZACHSA-N 0 1 331.380 0.463 20 50 ECGDMN Cc1nnc(SCCC(=O)NNc2cccc(-c3nn[nH]n3)c2)[nH]1 ZINC000826336855 607728555 /nfs/dbraw/zinc/72/85/55/607728555.db2.gz QTXXHHGIVWJASA-UHFFFAOYSA-N 0 1 345.392 0.919 20 50 ECGDMN CCC(=O)NNC(=O)[C@@H](C)N[C@H](C)c1ccc(-c2nn[nH]n2)cc1 ZINC000825034908 608462852 /nfs/dbraw/zinc/46/28/52/608462852.db2.gz TYIRBDIQKXECCA-NXEZZACHSA-N 0 1 331.380 0.463 20 50 ECGDMN C[C@@H](NCC(=O)NNC(=O)C1CC1)c1cccc(-c2nn[nH]n2)c1 ZINC000824562354 608489534 /nfs/dbraw/zinc/48/95/34/608489534.db2.gz GCIVNTDIVGEBBH-SECBINFHSA-N 0 1 329.364 0.075 20 50 ECGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NNc1cccc2c1CCCC2 ZINC000826425914 607393690 /nfs/dbraw/zinc/39/36/90/607393690.db2.gz ZWFBYPWIHVMACU-UHFFFAOYSA-N 0 1 339.363 0.480 20 50 ECGDMN O=C([O-])NCC(=O)NNC(=O)[C@@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC000834201635 605445506 /nfs/dbraw/zinc/44/55/06/605445506.db2.gz XPBNGHGBGRPSKF-ZDUSSCGKSA-N 0 1 334.376 0.456 20 50 ECGDMN O=C([O-])NCC(=O)NNC(=O)[C@@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000834201635 605445512 /nfs/dbraw/zinc/44/55/12/605445512.db2.gz XPBNGHGBGRPSKF-ZDUSSCGKSA-N 0 1 334.376 0.456 20 50 ECGDMN O=C([O-])NCCCC(=O)NNC(=O)[C@@H]1CCC[N@H+]1C1CCCC1 ZINC000834230239 605974926 /nfs/dbraw/zinc/97/49/26/605974926.db2.gz AVPIAPBSLOBHNK-LBPRGKRZSA-N 0 1 326.397 0.589 20 50 ECGDMN Cc1nnc(SCC(=O)NNc2ccc(-c3nn[nH]n3)cc2)[nH]1 ZINC000826322709 607340745 /nfs/dbraw/zinc/34/07/45/607340745.db2.gz YIHLQKOTAAWNHM-UHFFFAOYSA-N 0 1 331.365 0.529 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1CCC[C@@H]([C@@H](C)NC(=O)[O-])C1 ZINC000824171309 604213484 /nfs/dbraw/zinc/21/34/84/604213484.db2.gz YZXBWVONGTYLGX-FRRDWIJNSA-N 0 1 342.440 0.937 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CCC[C@@H]([C@@H](C)NC(=O)[O-])C1 ZINC000824171309 604213489 /nfs/dbraw/zinc/21/34/89/604213489.db2.gz YZXBWVONGTYLGX-FRRDWIJNSA-N 0 1 342.440 0.937 20 50 ECGDMN Cc1cccnc1C(=O)NNC(=O)c1sccc1-c1nn[nH]n1 ZINC000826308396 607763541 /nfs/dbraw/zinc/76/35/41/607763541.db2.gz XQWMHBYJXLKCIF-UHFFFAOYSA-N 0 1 329.345 0.706 20 50 ECGDMN CCC(=O)NNC(=O)[C@H](C)N[C@H](C)c1cccc(-c2nn[nH]n2)c1 ZINC000825034365 608484732 /nfs/dbraw/zinc/48/47/32/608484732.db2.gz IIOPMSYJTMWRDC-ZJUUUORDSA-N 0 1 331.380 0.463 20 50 ECGDMN CC(C)(C)C(=O)NNC(=O)C[N@@H+]1[C@H](C(=O)[O-])C[C@H]2CCCC[C@@H]21 ZINC000826135009 600987300 /nfs/dbraw/zinc/98/73/00/600987300.db2.gz PDEQSPOSLQLPKJ-WOPDTQHZSA-N 0 1 325.409 0.898 20 50 ECGDMN Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CC[C@@H](CNC(=O)[O-])C2)c1 ZINC000830465800 603558204 /nfs/dbraw/zinc/55/82/04/603558204.db2.gz PXORKZYOSCOOMC-LBPRGKRZSA-N 0 1 334.376 0.346 20 50 ECGDMN Cc1cccc(C(=O)NNC(=O)C[N@H+]2CC[C@@H](CNC(=O)[O-])C2)c1 ZINC000830465800 603558206 /nfs/dbraw/zinc/55/82/06/603558206.db2.gz PXORKZYOSCOOMC-LBPRGKRZSA-N 0 1 334.376 0.346 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1CCC[C@@H]1CN(C)C(=O)[O-] ZINC000824170037 603579477 /nfs/dbraw/zinc/57/94/77/603579477.db2.gz CSKBCUULYARMGR-NWDGAFQWSA-N 0 1 328.413 0.643 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CCC[C@@H]1CN(C)C(=O)[O-] ZINC000824170037 603579480 /nfs/dbraw/zinc/57/94/80/603579480.db2.gz CSKBCUULYARMGR-NWDGAFQWSA-N 0 1 328.413 0.643 20 50 ECGDMN Cc1ccccc1CC(=O)NNC(=O)C[N@H+]1CC[C@@](C)(C(=O)[O-])C1 ZINC000832977282 604491361 /nfs/dbraw/zinc/49/13/61/604491361.db2.gz HHESAYYQBHENDX-QGZVFWFLSA-N 0 1 333.388 0.482 20 50 ECGDMN O=C(NNC(=S)Nc1ccccn1)c1ccc(-c2nn[nH]n2)s1 ZINC000823281689 607178924 /nfs/dbraw/zinc/17/89/24/607178924.db2.gz VVKTZDIZGHIUES-UHFFFAOYSA-N 0 1 346.401 0.955 20 50 ECGDMN O=C(COc1ccc(-c2nn[nH]n2)cc1)NN=C1CCN2CCC[C@@H]12 ZINC000826417666 608227709 /nfs/dbraw/zinc/22/77/09/608227709.db2.gz ZBEPTEBWCMLDMH-AWEZNQCLSA-N 0 1 341.375 0.586 20 50 ECGDMN Cc1ccccc1CC(=O)NNC(=O)C[N@H+]1CC[C@](C)(C(=O)[O-])C1 ZINC000832977281 604490782 /nfs/dbraw/zinc/49/07/82/604490782.db2.gz HHESAYYQBHENDX-KRWDZBQOSA-N 0 1 333.388 0.482 20 50 ECGDMN O=C([O-])NCC(=O)NNC(=O)N[C@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000834200875 605505923 /nfs/dbraw/zinc/50/59/23/605505923.db2.gz BPDRZDFHWOBHFJ-ZDUSSCGKSA-N 0 1 349.391 0.249 20 50 ECGDMN O=C([O-])NCCNC(=O)NN=C1CC[NH+](CCC(F)(F)F)CC1 ZINC000834243971 605746188 /nfs/dbraw/zinc/74/61/88/605746188.db2.gz YASYUQUYVXJLNE-UHFFFAOYSA-N 0 1 339.318 0.957 20 50 ECGDMN CN(CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CCC1 ZINC000825892492 607923406 /nfs/dbraw/zinc/92/34/06/607923406.db2.gz MNKZBJURGSRDRZ-UHFFFAOYSA-N 0 1 329.364 0.112 20 50 ECGDMN O=C(NN=c1[nH]c(=O)c2ccccc2[nH]1)c1ccc(-c2nn[nH]n2)[nH]1 ZINC000826449629 608180856 /nfs/dbraw/zinc/18/08/56/608180856.db2.gz BUSGOMMHQIIGCQ-UHFFFAOYSA-N 0 1 337.303 0.601 20 50 ECGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NNc1ccc(Cl)c(F)c1 ZINC000826425754 607403202 /nfs/dbraw/zinc/40/32/02/607403202.db2.gz RMVYQNOOPUZTKN-UHFFFAOYSA-N 0 1 337.706 0.394 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1CCSC[C@@H]1CC(=O)[O-] ZINC000826755150 601020083 /nfs/dbraw/zinc/02/00/83/601020083.db2.gz ZBWPEGAPRIQZAT-QWRGUYRKSA-N 0 1 331.438 0.461 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CCSC[C@@H]1CC(=O)[O-] ZINC000826755150 601020086 /nfs/dbraw/zinc/02/00/86/601020086.db2.gz ZBWPEGAPRIQZAT-QWRGUYRKSA-N 0 1 331.438 0.461 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1CCC[C@H]1CN(C)C(=O)[O-] ZINC000824170038 603579889 /nfs/dbraw/zinc/57/98/89/603579889.db2.gz CSKBCUULYARMGR-RYUDHWBXSA-N 0 1 328.413 0.643 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CCC[C@H]1CN(C)C(=O)[O-] ZINC000824170038 603579893 /nfs/dbraw/zinc/57/98/93/603579893.db2.gz CSKBCUULYARMGR-RYUDHWBXSA-N 0 1 328.413 0.643 20 50 ECGDMN CC1CC[NH+](CC(=O)NNC(=O)NC2CCN(C(=O)[O-])CC2)CC1 ZINC000825943972 604858912 /nfs/dbraw/zinc/85/89/12/604858912.db2.gz IYUQCTYTEYALPP-UHFFFAOYSA-N 0 1 341.412 0.191 20 50 ECGDMN CC[C@@H]1CCC[N@H+](C(C)(C)CNC(=O)NNC(=O)CNC(=O)[O-])C1 ZINC000833847630 605521946 /nfs/dbraw/zinc/52/19/46/605521946.db2.gz YSBAXDMTQRFPIH-LLVKDONJSA-N 0 1 343.428 0.485 20 50 ECGDMN CNc1ncc(C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)s1 ZINC000826098599 608122763 /nfs/dbraw/zinc/12/27/63/608122763.db2.gz JNWQXIGEOPRZAO-UHFFFAOYSA-N 0 1 344.360 0.440 20 50 ECGDMN COc1cccc(NNC(=O)Cc2ccc(-c3nn[nH]n3)cc2)n1 ZINC000826216505 609173967 /nfs/dbraw/zinc/17/39/67/609173967.db2.gz BOUQDEICSIKENY-UHFFFAOYSA-N 0 1 325.332 0.956 20 50 ECGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2c[nH]c(C#N)c2)o1 ZINC000824359603 609449885 /nfs/dbraw/zinc/44/98/85/609449885.db2.gz XXTPGNXLSNWUMD-UHFFFAOYSA-N 0 1 327.308 0.935 20 50 ECGDMN O=C(NNC(=O)c1ccc(F)cc1O)c1cccc(-c2nn[nH]n2)c1 ZINC000826445450 607563731 /nfs/dbraw/zinc/56/37/31/607563731.db2.gz VCDWTKUKCHPKCQ-UHFFFAOYSA-N 0 1 342.290 0.786 20 50 ECGDMN CC[C@H]1CCC[N@H+](C(C)(C)CNC(=O)NNC(=O)CNC(=O)[O-])C1 ZINC000833847631 605522082 /nfs/dbraw/zinc/52/20/82/605522082.db2.gz YSBAXDMTQRFPIH-NSHDSACASA-N 0 1 343.428 0.485 20 50 ECGDMN CC(C)N(CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CC1 ZINC000824288335 607921230 /nfs/dbraw/zinc/92/12/30/607921230.db2.gz DEFHOBWTIGRKBT-UHFFFAOYSA-N 0 1 343.391 0.501 20 50 ECGDMN CNc1ncc(C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)s1 ZINC000826099119 608120664 /nfs/dbraw/zinc/12/06/64/608120664.db2.gz YUZJRADFSSOXBG-UHFFFAOYSA-N 0 1 344.360 0.440 20 50 ECGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+](CCC(=O)[O-])C[C@H]1CCCO1 ZINC000826135043 601010689 /nfs/dbraw/zinc/01/06/89/601010689.db2.gz SHAJXOWWCBEVNQ-LLVKDONJSA-N 0 1 329.397 0.136 20 50 ECGDMN CC(C)(C)C(=O)NNC(=O)C[N@@H+](CCC(=O)[O-])C[C@H]1CCCO1 ZINC000826135043 601010693 /nfs/dbraw/zinc/01/06/93/601010693.db2.gz SHAJXOWWCBEVNQ-LLVKDONJSA-N 0 1 329.397 0.136 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)N1CC[N@@H+](CCC(=O)[O-])C[C@H]1C ZINC000833473842 605195074 /nfs/dbraw/zinc/19/50/74/605195074.db2.gz POUQNXPHWDBGMG-CHWSQXEVSA-N 0 1 342.440 0.049 20 50 ECGDMN CCCN(CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CC1 ZINC000825307705 607922648 /nfs/dbraw/zinc/92/26/48/607922648.db2.gz MQVZVFSHTIKCOK-UHFFFAOYSA-N 0 1 343.391 0.502 20 50 ECGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@@]2(O)CCSC2)o1 ZINC000824352336 608237221 /nfs/dbraw/zinc/23/72/21/608237221.db2.gz ADVIHEDCVXGXTE-GFCCVEGCSA-N 0 1 339.381 0.289 20 50 ECGDMN Cc1nnc(SCCC(=O)NNc2ccc(-c3nn[nH]n3)cc2)[nH]1 ZINC000826336833 607350679 /nfs/dbraw/zinc/35/06/79/607350679.db2.gz PMFZQYKYQXHJNP-UHFFFAOYSA-N 0 1 345.392 0.919 20 50 ECGDMN C[C@@H]1C[N@@H+](CC(=O)NNC(=O)c2ccccc2Cl)C[C@@H]1C(=O)[O-] ZINC000828438130 601539794 /nfs/dbraw/zinc/53/97/94/601539794.db2.gz CSSMIMCTMXEDBO-KOLCDFICSA-N 0 1 339.779 0.754 20 50 ECGDMN Cc1ccccc1CC(=O)NNC(=O)C[N@@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000832977302 604468822 /nfs/dbraw/zinc/46/88/22/604468822.db2.gz IANOXELPCNEORU-CQSZACIVSA-N 0 1 333.388 0.482 20 50 ECGDMN Cc1ccccc1CC(=O)NNC(=O)C[N@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000832977302 604468826 /nfs/dbraw/zinc/46/88/26/604468826.db2.gz IANOXELPCNEORU-CQSZACIVSA-N 0 1 333.388 0.482 20 50 ECGDMN O=C(C=Cc1ccccc1-c1nn[nH]n1)NN=c1ncc(F)c[nH]1 ZINC000826401781 608075685 /nfs/dbraw/zinc/07/56/85/608075685.db2.gz GMLFVIKIXJIWLR-WAYWQWQTSA-N 0 1 326.295 0.952 20 50 ECGDMN C[C@H](NCC(=O)NNC(=O)C1CC1)c1ccc(-c2nn[nH]n2)cc1 ZINC000824563068 608466646 /nfs/dbraw/zinc/46/66/46/608466646.db2.gz KTFPLMZOIMEEOR-VIFPVBQESA-N 0 1 329.364 0.075 20 50 ECGDMN Cc1cccnc1C(=O)NNC(=O)c1cc(-c2nn[nH]n2)cs1 ZINC000826308234 607763451 /nfs/dbraw/zinc/76/34/51/607763451.db2.gz PNSJALLWFKZMCE-UHFFFAOYSA-N 0 1 329.345 0.706 20 50 ECGDMN O=C(NNC(=O)c1ccc(Cl)cc1O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC000823277663 606259502 /nfs/dbraw/zinc/25/95/02/606259502.db2.gz UIZSLZYCENAXFQ-UHFFFAOYSA-N 0 1 347.722 0.629 20 50 ECGDMN COc1cccc(NNC(=O)Cc2cccc(-c3nn[nH]n3)c2)n1 ZINC000826216936 609173982 /nfs/dbraw/zinc/17/39/82/609173982.db2.gz SFZJCGBFMDTJMF-UHFFFAOYSA-N 0 1 325.332 0.956 20 50 ECGDMN CC(C)(C)C(=O)NNC(=O)C[N@@H+]1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21 ZINC000826135006 600987318 /nfs/dbraw/zinc/98/73/18/600987318.db2.gz PDEQSPOSLQLPKJ-SRVKXCTJSA-N 0 1 325.409 0.898 20 50 ECGDMN CN(C[C@@H]1CCC[N@H+](CC(=O)NNC(=O)C(C)(C)C)C1)C(=O)[O-] ZINC000828179879 603554051 /nfs/dbraw/zinc/55/40/51/603554051.db2.gz FIVLLIHUCLPXKS-NSHDSACASA-N 0 1 328.413 0.502 20 50 ECGDMN CN(C[C@@H]1CCC[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C1)C(=O)[O-] ZINC000828179879 603554055 /nfs/dbraw/zinc/55/40/55/603554055.db2.gz FIVLLIHUCLPXKS-NSHDSACASA-N 0 1 328.413 0.502 20 50 ECGDMN C[C@@H](NC(=O)[O-])[C@H]1CCC[N@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000825267243 604164782 /nfs/dbraw/zinc/16/47/82/604164782.db2.gz YDOOMBXCDWFZRW-OCCSQVGLSA-N 0 1 348.403 0.816 20 50 ECGDMN C[C@@H](NC(=O)[O-])[C@H]1CCC[N@@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000825267243 604164784 /nfs/dbraw/zinc/16/47/84/604164784.db2.gz YDOOMBXCDWFZRW-OCCSQVGLSA-N 0 1 348.403 0.816 20 50 ECGDMN CC1(C)CCCN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824807655 607922153 /nfs/dbraw/zinc/92/21/53/607922153.db2.gz KSYCBWLFFUKLKN-UHFFFAOYSA-N 0 1 343.391 0.502 20 50 ECGDMN CC[C@H](C)N(C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825067117 607924989 /nfs/dbraw/zinc/92/49/89/607924989.db2.gz HSAYDMQSCXAEFL-JTQLQIEISA-N 0 1 331.380 0.358 20 50 ECGDMN C[C@@H](Oc1ccccc1-c1nn[nH]n1)C(=O)NN=c1ncc(F)c[nH]1 ZINC000824745120 608037579 /nfs/dbraw/zinc/03/75/79/608037579.db2.gz MVFZKRVJRAPNSK-MRVPVSSYSA-N 0 1 344.310 0.706 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+](CCC(=O)[O-])C1CCOCC1 ZINC000826754568 601049561 /nfs/dbraw/zinc/04/95/61/601049561.db2.gz PDNRHSRBNBCIDE-LBPRGKRZSA-N 0 1 343.424 0.524 20 50 ECGDMN CC(C)[N@@H+](CCC(=O)[O-])CC(=O)NNC(=O)c1cccc(C#N)c1 ZINC000833496847 604609547 /nfs/dbraw/zinc/60/95/47/604609547.db2.gz IYBNGFSWIUWVAR-UHFFFAOYSA-N 0 1 332.360 0.504 20 50 ECGDMN O=C([O-])NCCC(=O)NNC(=O)[C@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000834227396 605842336 /nfs/dbraw/zinc/84/23/36/605842336.db2.gz RTFYZWLRLPSLFX-CYBMUJFWSA-N 0 1 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CC(C)(C)C(=O)NNC(=O)C[N@H+]1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)[O-] ZINC000826135008 600987377 /nfs/dbraw/zinc/98/73/77/600987377.db2.gz PDEQSPOSLQLPKJ-UTUOFQBUSA-N 0 1 325.409 0.898 20 50 ECGDMN CC(C)CCC(=O)NNC(=O)N1CC[N@@H+](CCC(=O)[O-])C[C@H]1C ZINC000833481363 605048979 /nfs/dbraw/zinc/04/89/79/605048979.db2.gz SNDVCSZFXUZJBU-GFCCVEGCSA-N 0 1 328.413 0.644 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@H](C)N1CC[N@@H+](CCC(=O)[O-])C[C@@H]1C ZINC000833473850 605195242 /nfs/dbraw/zinc/19/52/42/605195242.db2.gz POUQNXPHWDBGMG-STQMWFEESA-N 0 1 342.440 0.049 20 50 ECGDMN C[C@@]1(C(=O)[O-])CC[N@@H+](CC(=O)NNC(=O)c2ccc(C#N)cc2)C1 ZINC000828024470 601913710 /nfs/dbraw/zinc/91/37/10/601913710.db2.gz PIEBTZLVPIPTPU-MRXNPFEDSA-N 0 1 330.344 0.116 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1CCC[C@H](C)[C@@H]1CNC(=O)[O-] ZINC000824170388 603727938 /nfs/dbraw/zinc/72/79/38/603727938.db2.gz LJUKNEMGIPQDKC-AVGNSLFASA-N 0 1 342.440 0.937 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CCC[C@H](C)[C@@H]1CNC(=O)[O-] ZINC000824170388 603727941 /nfs/dbraw/zinc/72/79/41/603727941.db2.gz LJUKNEMGIPQDKC-AVGNSLFASA-N 0 1 342.440 0.937 20 50 ECGDMN O=C([O-])N1CC[NH+](CCCNC(=O)NNc2ccc(F)cn2)CC1 ZINC000831675462 603999302 /nfs/dbraw/zinc/99/93/02/603999302.db2.gz CNIGUAYXZRETBX-UHFFFAOYSA-N 0 1 340.359 0.533 20 50 ECGDMN CSCCNC(=S)NNC(=O)c1sccc1-c1nn[nH]n1 ZINC000826229121 608764878 /nfs/dbraw/zinc/76/48/78/608764878.db2.gz PURCPRHTINYWHF-UHFFFAOYSA-N 0 1 343.463 0.400 20 50 ECGDMN Cc1cccc(C(=O)NNC(=O)C[NH+]2CCC3(C[C@@H]3C(=O)[O-])CC2)c1 ZINC000832963149 601010114 /nfs/dbraw/zinc/01/01/14/601010114.db2.gz LVVNGQZEHPJQTE-CQSZACIVSA-N 0 1 345.399 0.943 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+]1CCSC[C@@H]1CC(=O)[O-] ZINC000826755149 601020256 /nfs/dbraw/zinc/02/02/56/601020256.db2.gz ZBWPEGAPRIQZAT-MNOVXSKESA-N 0 1 331.438 0.461 20 50 ECGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1CCSC[C@@H]1CC(=O)[O-] ZINC000826755149 601020257 /nfs/dbraw/zinc/02/02/57/601020257.db2.gz ZBWPEGAPRIQZAT-MNOVXSKESA-N 0 1 331.438 0.461 20 50 ECGDMN Cc1cccc(C(=O)NNC(=O)C[N@H+]2CC[C@@H](CN(C)C(=O)[O-])C2)c1 ZINC000830465171 603558465 /nfs/dbraw/zinc/55/84/65/603558465.db2.gz JGTQCHADBJZGBH-ZDUSSCGKSA-N 0 1 348.403 0.688 20 50 ECGDMN Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CC[C@@H](CN(C)C(=O)[O-])C2)c1 ZINC000830465171 603558471 /nfs/dbraw/zinc/55/84/71/603558471.db2.gz JGTQCHADBJZGBH-ZDUSSCGKSA-N 0 1 348.403 0.688 20 50 ECGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2ccc(C#N)[nH]2)o1 ZINC000824358855 607710994 /nfs/dbraw/zinc/71/09/94/607710994.db2.gz QSGFMEPCMXNQJI-UHFFFAOYSA-N 0 1 327.308 0.935 20 50 ECGDMN C[C@H](NCC(=O)NNC(=O)C(C)(C)C)c1ccc(-c2nn[nH]n2)cc1 ZINC000824564811 608467416 /nfs/dbraw/zinc/46/74/16/608467416.db2.gz WEGZNCIBZHIKNK-JTQLQIEISA-N 0 1 345.407 0.711 20 50 ECGDMN C[N@H+]1CCCC[C@H]1C(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1 ZINC000826033917 608578583 /nfs/dbraw/zinc/57/85/83/608578583.db2.gz KPVARBCDQQUSHU-VIFPVBQESA-N 0 1 336.787 0.843 20 50 ECGDMN