smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](CCC1CC1)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825919125 607523054 /nfs/dbraw/zinc/52/30/54/607523054.db2.gz UVJYLPUHSJRMKT-UHFFFAOYSA-N 1 0 343.391 0.360 20 50 ECGDRO C[C@H]([NH2+]CC(=O)NNC(=O)C(C)(C)C)c1cccc(-c2nn[nH]n2)c1 ZINC000824564534 608490581 /nfs/dbraw/zinc/49/05/81/608490581.db2.gz VINUDZUAOPMDEN-JTQLQIEISA-N 1 0 345.407 0.711 20 50 ECGDRO CCC(=O)NNC(=O)[C@@H](C)[NH2+][C@H](C)c1cccc(-c2nn[nH]n2)c1 ZINC000825034362 608484508 /nfs/dbraw/zinc/48/45/08/608484508.db2.gz IIOPMSYJTMWRDC-NXEZZACHSA-N 1 0 331.380 0.463 20 50 ECGDRO CCC(=O)NNC(=O)[C@@H](C)[NH2+][C@H](C)c1ccc(-c2nn[nH]n2)cc1 ZINC000825034908 608462850 /nfs/dbraw/zinc/46/28/50/608462850.db2.gz TYIRBDIQKXECCA-NXEZZACHSA-N 1 0 331.380 0.463 20 50 ECGDRO C[C@@H]([NH2+]CC(=O)NNC(=O)C1CC1)c1cccc(-c2nn[nH]n2)c1 ZINC000824562354 608489532 /nfs/dbraw/zinc/48/95/32/608489532.db2.gz GCIVNTDIVGEBBH-SECBINFHSA-N 1 0 329.364 0.075 20 50 ECGDRO CCC(=O)NNC(=O)[C@H](C)[NH2+][C@H](C)c1cccc(-c2nn[nH]n2)c1 ZINC000825034365 608484731 /nfs/dbraw/zinc/48/47/31/608484731.db2.gz IIOPMSYJTMWRDC-ZJUUUORDSA-N 1 0 331.380 0.463 20 50 ECGDRO O=C(COc1ccc(-c2nn[nH]n2)cc1)NN=C1CC[N@@H+]2CCC[C@@H]12 ZINC000826417666 608227704 /nfs/dbraw/zinc/22/77/04/608227704.db2.gz ZBEPTEBWCMLDMH-AWEZNQCLSA-N 1 0 341.375 0.586 20 50 ECGDRO CC(C)(Oc1ccc(-c2nn[nH]n2)cc1)C(=O)NNc1cc[nH+]cc1 ZINC000824171568 609171161 /nfs/dbraw/zinc/17/11/61/609171161.db2.gz COFXKCXUKKQNNM-UHFFFAOYSA-N 1 0 339.359 0.984 20 50 ECGDRO C[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CCC1 ZINC000825892492 607923404 /nfs/dbraw/zinc/92/34/04/607923404.db2.gz MNKZBJURGSRDRZ-UHFFFAOYSA-N 1 0 329.364 0.112 20 50 ECGDRO C[C@H](Oc1ccccc1-c1nn[nH]n1)C(=O)NNc1cc[nH+]cc1 ZINC000824744357 609171744 /nfs/dbraw/zinc/17/17/44/609171744.db2.gz ANSFRRRJHNKODQ-JTQLQIEISA-N 1 0 325.332 0.594 20 50 ECGDRO CC(C)[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CC1 ZINC000824288335 607921228 /nfs/dbraw/zinc/92/12/28/607921228.db2.gz DEFHOBWTIGRKBT-UHFFFAOYSA-N 1 0 343.391 0.501 20 50 ECGDRO C[N@@H+]1CCCC(=NNC(=O)COc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000826029835 607964702 /nfs/dbraw/zinc/96/47/02/607964702.db2.gz XTBPEBMFHCRTLK-UHFFFAOYSA-N 1 0 343.391 0.833 20 50 ECGDRO CCC[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CC1 ZINC000825307705 607922646 /nfs/dbraw/zinc/92/26/46/607922646.db2.gz MQVZVFSHTIKCOK-UHFFFAOYSA-N 1 0 343.391 0.502 20 50 ECGDRO C[C@H]([NH2+]CC(=O)NNC(=O)C1CC1)c1ccc(-c2nn[nH]n2)cc1 ZINC000824563068 608466645 /nfs/dbraw/zinc/46/66/45/608466645.db2.gz KTFPLMZOIMEEOR-VIFPVBQESA-N 1 0 329.364 0.075 20 50 ECGDRO CC1(C)CCC[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824807655 607922151 /nfs/dbraw/zinc/92/21/51/607922151.db2.gz KSYCBWLFFUKLKN-UHFFFAOYSA-N 1 0 343.391 0.502 20 50 ECGDRO CC[C@H](C)[N@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825067117 607924987 /nfs/dbraw/zinc/92/49/87/607924987.db2.gz HSAYDMQSCXAEFL-JTQLQIEISA-N 1 0 331.380 0.358 20 50 ECGDRO CCC(=O)NNC(=O)[C@H](C)[NH2+][C@@H](C)c1cccc(-c2nn[nH]n2)c1 ZINC000825034363 608484605 /nfs/dbraw/zinc/48/46/05/608484605.db2.gz IIOPMSYJTMWRDC-UWVGGRQHSA-N 1 0 331.380 0.463 20 50 ECGDRO CCC[C@@H](C)[N@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825234201 607920873 /nfs/dbraw/zinc/92/08/73/607920873.db2.gz XJPPMCNJFXSHCR-LLVKDONJSA-N 1 0 345.407 0.748 20 50 ECGDRO C[C@@H]([NH2+]CC(=O)NNC(=O)C(C)(C)C)c1cccc(-c2nn[nH]n2)c1 ZINC000824564536 608490299 /nfs/dbraw/zinc/49/02/99/608490299.db2.gz VINUDZUAOPMDEN-SNVBAGLBSA-N 1 0 345.407 0.711 20 50 ECGDRO C[C@@H](Oc1ccccc1-c1nn[nH]n1)C(=O)NNc1cc[nH+]cc1 ZINC000824744359 609171779 /nfs/dbraw/zinc/17/17/79/609171779.db2.gz ANSFRRRJHNKODQ-SNVBAGLBSA-N 1 0 325.332 0.594 20 50 ECGDRO C[C@@H]([NH2+]CC(=O)NNC(=O)C1CC1)c1ccc(-c2nn[nH]n2)cc1 ZINC000824562896 608466656 /nfs/dbraw/zinc/46/66/56/608466656.db2.gz KTFPLMZOIMEEOR-SECBINFHSA-N 1 0 329.364 0.075 20 50 ECGDRO CC[C@@H](C)[N@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825067119 607925309 /nfs/dbraw/zinc/92/53/09/607925309.db2.gz HSAYDMQSCXAEFL-SNVBAGLBSA-N 1 0 331.380 0.358 20 50 ECGDRO C[C@@H](C[NH+]1CCOCC1)C(=O)NN=Cc1ccccc1-c1nn[nH]n1 ZINC000824412697 607884352 /nfs/dbraw/zinc/88/43/52/607884352.db2.gz DUPLSFDZGVPNDI-LBPRGKRZSA-N 1 0 343.391 0.285 20 50 ECGDRO CCC[NH+](CCC)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825313664 607920760 /nfs/dbraw/zinc/92/07/60/607920760.db2.gz NOBRWKMGZTWATJ-UHFFFAOYSA-N 1 0 345.407 0.750 20 50 ECGDRO CC(C)[C@@H](C)[N@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824193257 607920590 /nfs/dbraw/zinc/92/05/90/607920590.db2.gz VSVQXVZIDWPPBK-LLVKDONJSA-N 1 0 345.407 0.604 20 50 ECGDRO Cc1c(C=C(C#N)C(=O)N2CC([NH+](C)C)C2)cc(-c2nn[nH]n2)n1C ZINC000826235095 608560718 /nfs/dbraw/zinc/56/07/18/608560718.db2.gz BNKSKAJISFYGPW-LFYBBSHMSA-N 1 0 340.391 0.193 20 50 ECGDRO CC[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CCC1 ZINC000825394803 607923604 /nfs/dbraw/zinc/92/36/04/607923604.db2.gz HTCQIFKOEZNWHD-UHFFFAOYSA-N 1 0 343.391 0.502 20 50 ECGDRO CCC[C@H](C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)[NH+](C)C ZINC000825225117 608120470 /nfs/dbraw/zinc/12/04/70/608120470.db2.gz LXNRNTUIPGYUPE-GFCCVEGCSA-N 1 0 331.380 0.358 20 50 ECGDRO C#CC[NH+]1CCC(C(=O)NNc2cccc(-c3nn[nH]n3)c2)CC1 ZINC000823850324 607720293 /nfs/dbraw/zinc/72/02/93/607720293.db2.gz NPUYXXPMFWWJRA-UHFFFAOYSA-N 1 0 325.376 0.655 20 50 ECGDRO C[C@@H]([NH2+]CC(=O)NNC(=O)C(C)(C)C)c1ccc(-c2nn[nH]n2)cc1 ZINC000824564813 608467270 /nfs/dbraw/zinc/46/72/70/608467270.db2.gz WEGZNCIBZHIKNK-SNVBAGLBSA-N 1 0 345.407 0.711 20 50 ECGDRO C[C@@H]1C[C@@H](C)[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000824873939 607923163 /nfs/dbraw/zinc/92/31/63/607923163.db2.gz ABWCCISZFKIJTH-GHMZBOCLSA-N 1 0 343.391 0.358 20 50 ECGDRO C[C@H](C1CC1)[N@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824377679 607920494 /nfs/dbraw/zinc/92/04/94/607920494.db2.gz KZNJINYMFPCJTF-SNVBAGLBSA-N 1 0 343.391 0.358 20 50 ECGDRO CCCC[N@H+](CC)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825282737 608122170 /nfs/dbraw/zinc/12/21/70/608122170.db2.gz YJISGCWBTONUDB-UHFFFAOYSA-N 1 0 345.407 0.750 20 50 ECGDRO CCC(=O)NNC(=O)[C@H](C)[NH2+][C@H](C)c1ccc(-c2nn[nH]n2)cc1 ZINC000825034912 608462622 /nfs/dbraw/zinc/46/26/22/608462622.db2.gz TYIRBDIQKXECCA-ZJUUUORDSA-N 1 0 331.380 0.463 20 50 ECGDRO C[C@@H](C1CC1)[N@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824377678 607920332 /nfs/dbraw/zinc/92/03/32/607920332.db2.gz KZNJINYMFPCJTF-JTQLQIEISA-N 1 0 343.391 0.358 20 50 ECGDRO C[C@@H]1CCCCN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824938987 607920536 /nfs/dbraw/zinc/92/05/36/607920536.db2.gz XDRGLTJLKGREHB-LLVKDONJSA-N 1 0 343.391 0.502 20 50 ECGDRO C[N@H+](CCC1CC1)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825918959 607523098 /nfs/dbraw/zinc/52/30/98/607523098.db2.gz QPSIBGUUYRKZBE-UHFFFAOYSA-N 1 0 343.391 0.360 20 50 ECGDRO C[C@H]1CCCCN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824938988 607920408 /nfs/dbraw/zinc/92/04/08/607920408.db2.gz XDRGLTJLKGREHB-NSHDSACASA-N 1 0 343.391 0.502 20 50 ECGDRO CCC(=O)NNC(=O)[C@H](C)[NH2+][C@@H](C)c1ccc(-c2nn[nH]n2)cc1 ZINC000825034910 608462871 /nfs/dbraw/zinc/46/28/71/608462871.db2.gz TYIRBDIQKXECCA-UWVGGRQHSA-N 1 0 331.380 0.463 20 50 ECGDRO CC[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C(C)C ZINC000825395076 607921535 /nfs/dbraw/zinc/92/15/35/607921535.db2.gz KFYMFSLPIMPYJJ-UHFFFAOYSA-N 1 0 331.380 0.358 20 50 ECGDRO COc1cc(-c2nn[nH]n2)ccc1OCC(=O)NNc1cc[nH+]cc1 ZINC000826174789 609172091 /nfs/dbraw/zinc/17/20/91/609172091.db2.gz JOOQKSJWTPUPJR-UHFFFAOYSA-N 1 0 341.331 0.214 20 50 ECGDRO Cc1c(C=C(C#N)C(=O)NNc2cc[nH+]cc2)cc(-c2nn[nH]n2)n1C ZINC000826235943 609262590 /nfs/dbraw/zinc/26/25/90/609262590.db2.gz VBRIMUAPTFAFNN-KPKJPENVSA-N 1 0 349.358 0.381 20 50 ECGDRO C[C@@H]1C[C@H](C)[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000824873940 607923212 /nfs/dbraw/zinc/92/32/12/607923212.db2.gz ABWCCISZFKIJTH-MNOVXSKESA-N 1 0 343.391 0.358 20 50 ECGDRO CCC(C)(C)[N@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825039097 607925289 /nfs/dbraw/zinc/92/52/89/607925289.db2.gz MGZIKPHXHMRVAS-UHFFFAOYSA-N 1 0 345.407 0.748 20 50 ECGDRO CC[C@@H]1CCC[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825201606 607922336 /nfs/dbraw/zinc/92/23/36/607922336.db2.gz HXWVFIDVCSEULQ-CYBMUJFWSA-N 1 0 343.391 0.502 20 50 ECGDRO C[C@H]([NH2+]CC(=O)NNC(=O)C1CC1)c1cccc(-c2nn[nH]n2)c1 ZINC000824562355 608489675 /nfs/dbraw/zinc/48/96/75/608489675.db2.gz GCIVNTDIVGEBBH-VIFPVBQESA-N 1 0 329.364 0.075 20 50 ECGDRO CC[NH+]1CCN(CCC(=O)NNc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000825458226 607345422 /nfs/dbraw/zinc/34/54/22/607345422.db2.gz AYMMYHBZRVJOKC-UHFFFAOYSA-N 1 0 344.423 0.337 20 50 ECGDRO CC[C@H]1CCC[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825201607 607922574 /nfs/dbraw/zinc/92/25/74/607922574.db2.gz HXWVFIDVCSEULQ-ZDUSSCGKSA-N 1 0 343.391 0.502 20 50 ECGDRO C[N@@H+]1CCCC(=NNC(=O)COc2ccccc2-c2nn[nH]n2)CC1 ZINC000826029750 607964890 /nfs/dbraw/zinc/96/48/90/607964890.db2.gz VVCBQAQYCQVNPS-UHFFFAOYSA-N 1 0 343.391 0.833 20 50 ECGDRO CCC[C@H](C)[N@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825234203 607920608 /nfs/dbraw/zinc/92/06/08/607920608.db2.gz XJPPMCNJFXSHCR-NSHDSACASA-N 1 0 345.407 0.748 20 50 ECGDRO C[C@H](Oc1ccc(-c2nn[nH]n2)cc1)C(=O)NNc1cc[nH+]cc1 ZINC000824739042 609171679 /nfs/dbraw/zinc/17/16/79/609171679.db2.gz UKUYTPUHYREGGG-JTQLQIEISA-N 1 0 325.332 0.594 20 50 ECGDRO O=C(COc1ccccc1-c1nn[nH]n1)NN=C1CC[N@@H+]2CCC[C@H]12 ZINC000826419458 608227521 /nfs/dbraw/zinc/22/75/21/608227521.db2.gz YQLXTXDIWMAVNR-CYBMUJFWSA-N 1 0 341.375 0.586 20 50 ECGDRO O=C(COc1ccc(-c2nn[nH]n2)cc1)NN=C1CC[N@@H+]2CCC[C@H]12 ZINC000826417667 608227918 /nfs/dbraw/zinc/22/79/18/608227918.db2.gz ZBEPTEBWCMLDMH-CQSZACIVSA-N 1 0 341.375 0.586 20 50 ECGDRO C#CC[NH+]1CCC(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000823850045 607344896 /nfs/dbraw/zinc/34/48/96/607344896.db2.gz JAOOIUQAYPLMQB-UHFFFAOYSA-N 1 0 325.376 0.655 20 50 ECGDRO CCC[C@@H](C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)[NH+](C)C ZINC000825225118 608120443 /nfs/dbraw/zinc/12/04/43/608120443.db2.gz LXNRNTUIPGYUPE-LBPRGKRZSA-N 1 0 331.380 0.358 20 50 ECGDRO C[C@@H](Oc1ccc(-c2nn[nH]n2)cc1)C(=O)NNc1cc[nH+]cc1 ZINC000824739045 609171763 /nfs/dbraw/zinc/17/17/63/609171763.db2.gz UKUYTPUHYREGGG-SNVBAGLBSA-N 1 0 325.332 0.594 20 50 ECGDRO C[C@@H]1C[C@H](C)C[N@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824873942 607923157 /nfs/dbraw/zinc/92/31/57/607923157.db2.gz ABWCCISZFKIJTH-WDEREUQCSA-N 1 0 343.391 0.358 20 50 ECGDRO CCCC[N@H+](CC)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825281401 607920921 /nfs/dbraw/zinc/92/09/21/607920921.db2.gz DBAIRTFJGCUQLW-UHFFFAOYSA-N 1 0 345.407 0.750 20 50 ECGDRO CC[N@@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)CC1CC1 ZINC000825395020 607922453 /nfs/dbraw/zinc/92/24/53/607922453.db2.gz JKKBQTHMXWENBV-UHFFFAOYSA-N 1 0 343.391 0.360 20 50 ECGDRO Cc1c(C=C(C#N)C(=O)N2CC([NH+](C)C)C2)cc(-c2nn[nH]n2)n1C ZINC000826235096 608561040 /nfs/dbraw/zinc/56/10/40/608561040.db2.gz BNKSKAJISFYGPW-XGICHPGQSA-N 1 0 340.391 0.193 20 50 ECGDRO O=C(COc1ccccc1-c1nn[nH]n1)NN=C1CC[N@@H+]2CCC[C@@H]12 ZINC000826419459 608227963 /nfs/dbraw/zinc/22/79/63/608227963.db2.gz YQLXTXDIWMAVNR-ZDUSSCGKSA-N 1 0 341.375 0.586 20 50 ECGDRO CC[NH+]1CCN(CCC(=O)NNc2cccc(-c3nn[nH]n3)c2)CC1 ZINC000825460533 607720679 /nfs/dbraw/zinc/72/06/79/607720679.db2.gz ZTKSRAQABBHGRV-UHFFFAOYSA-N 1 0 344.423 0.337 20 50 ECGDRO C[C@H](C[NH+]1CCOCC1)C(=O)NN=Cc1ccccc1-c1nn[nH]n1 ZINC000824412696 607884011 /nfs/dbraw/zinc/88/40/11/607884011.db2.gz DUPLSFDZGVPNDI-GFCCVEGCSA-N 1 0 343.391 0.285 20 50 ECGDRO CCC(=O)NNC(=O)[C@@H](C)[NH2+][C@@H](C)c1cccc(-c2nn[nH]n2)c1 ZINC000825034364 608484542 /nfs/dbraw/zinc/48/45/42/608484542.db2.gz IIOPMSYJTMWRDC-VHSXEESVSA-N 1 0 331.380 0.463 20 50 ECGDRO Cc1c(C=C(C#N)C(=O)NNc2cc[nH+]cc2)cc(-c2nn[nH]n2)n1C ZINC000826235942 609262636 /nfs/dbraw/zinc/26/26/36/609262636.db2.gz VBRIMUAPTFAFNN-GHXNOFRVSA-N 1 0 349.358 0.381 20 50 ECGDRO O=C(CSc1ccc(-c2nn[nH]n2)cc1)NNc1cc[nH+]cc1 ZINC000826421279 609172956 /nfs/dbraw/zinc/17/29/56/609172956.db2.gz ZZUGPFAHHJUROQ-UHFFFAOYSA-N 1 0 327.373 0.919 20 50 ECGDRO CC[N@@H+](CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)CC1CC1 ZINC000825395160 608155878 /nfs/dbraw/zinc/15/58/78/608155878.db2.gz LTSAKJYBQQMXFM-UHFFFAOYSA-N 1 0 343.391 0.360 20 50 ECGDRO CCC(=O)NNC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(-c2nn[nH]n2)cc1 ZINC000825034911 608462876 /nfs/dbraw/zinc/46/28/76/608462876.db2.gz TYIRBDIQKXECCA-VHSXEESVSA-N 1 0 331.380 0.463 20 50 ECGDRO C[C@H]1C[C@H](C)[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000824873941 607923124 /nfs/dbraw/zinc/92/31/24/607923124.db2.gz ABWCCISZFKIJTH-QWRGUYRKSA-N 1 0 343.391 0.358 20 50 ECGDRO CC(C)[C@H](C)[N@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824193259 607920327 /nfs/dbraw/zinc/92/03/27/607920327.db2.gz VSVQXVZIDWPPBK-NSHDSACASA-N 1 0 345.407 0.604 20 50 ECGDRO C[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CCCC1 ZINC000825892147 607920622 /nfs/dbraw/zinc/92/06/22/607920622.db2.gz GZKOPOZHJPOGOL-UHFFFAOYSA-N 1 0 343.391 0.502 20 50 ECGDRO C[C@H]([NH2+]CC(=O)NNC(=O)C(C)(C)C)c1ccc(-c2nn[nH]n2)cc1 ZINC000824564811 608467415 /nfs/dbraw/zinc/46/74/15/608467415.db2.gz WEGZNCIBZHIKNK-JTQLQIEISA-N 1 0 345.407 0.711 20 50 ECGDRO