smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCCCNC(=O)c1cccc2c(N)c3ccccc3nc12 ZINC000005957572 452911778 /nfs/dbraw/zinc/91/17/78/452911778.db2.gz AMFZHKPIXJORQY-UHFFFAOYSA-N 1 3 336.439 3.042 10 10 in-vitro EGCEHO COc1cc(Cl)cc(CN2CCC(C[NH+]3CCCC3)CC2)c1O ZINC000184679267 455427392 /nfs/dbraw/zinc/42/73/92/455427392.db2.gz OXJCKKFYWWCISV-UHFFFAOYSA-N 1 3 338.879 3.362 10 10 EGCEHO Cc1ccc([C@@H](C)[NH2+]CC2(N3CCCCC3)CC[NH+](C)CC2)c([O-])c1 ZINC000185573510 455579885 /nfs/dbraw/zinc/57/98/85/455579885.db2.gz BOUXWQMKJJDMNT-GOSISDBHSA-N 1 3 345.531 3.302 10 10 EGCEHO COc1ccc(N2CC[C@H]([NH2+]C3CCN(CCC(C)C)CC3)C2)cc1 ZINC000926681399 1327664240 /nfs/dbraw/zinc/66/42/40/1327664240.db2.gz YAGZUNPATNYBIO-IBGZPJMESA-N 1 3 345.531 3.374 10 10 EGCEHO COc1ccc(N2CC[C@H](NC3CC[NH+](CCC(C)C)CC3)C2)cc1 ZINC000926681399 1327664246 /nfs/dbraw/zinc/66/42/46/1327664246.db2.gz YAGZUNPATNYBIO-IBGZPJMESA-N 1 3 345.531 3.374 10 10 EGCEHO COc1ccccc1C[NH2+][C@H](C)c1ccc(N2CCN(C)CC2)cc1 ZINC000071825384 454225580 /nfs/dbraw/zinc/22/55/80/454225580.db2.gz RMWPMKINGXTZBO-QGZVFWFLSA-N 1 3 339.483 3.298 10 10 EGCEHO CC[C@H]([NH2+]CC1(N2CCCCC2)CC[NH+](C)CC1)c1ccccc1[O-] ZINC000156064903 455078017 /nfs/dbraw/zinc/07/80/17/455078017.db2.gz FXXZQTSAARGFLD-IBGZPJMESA-N 1 3 345.531 3.383 10 10 EGCEHO Cc1cc(Br)cc([C@@H](C)[NH2+]CC[C@@H]2C[NH2+]C[C@H]2C)c1[O-] ZINC000925803751 1325307549 /nfs/dbraw/zinc/30/75/49/1325307549.db2.gz UMMXPPLNPNACEF-JHJVBQTASA-N 1 3 341.293 3.359 10 10 EGCEHO COC1CCN(c2ccc(CN(C)[C@H]3CC[N@H+](C)[C@@H](C)C3)cc2)CC1 ZINC000295118269 455840635 /nfs/dbraw/zinc/84/06/35/455840635.db2.gz WJQHMBXHSIVBRV-PXNSSMCTSA-N 1 3 345.531 3.216 10 10 EGCEHO COC1CCN(c2ccc(CN(C)[C@H]3CC[N@@H+](C)[C@@H](C)C3)cc2)CC1 ZINC000295118269 455840639 /nfs/dbraw/zinc/84/06/39/455840639.db2.gz WJQHMBXHSIVBRV-PXNSSMCTSA-N 1 3 345.531 3.216 10 10 EGCEHO CC[C@@H]([NH2+]CC1(N2CCCCC2)CC[NH+](C)CC1)c1ccccc1[O-] ZINC000156065022 455078029 /nfs/dbraw/zinc/07/80/29/455078029.db2.gz FXXZQTSAARGFLD-LJQANCHMSA-N 1 3 345.531 3.383 10 10 EGCEHO C[C@@H]([NH2+]CC1(N2CCCCC2)CC[NH+](C)CC1)c1cc(F)ccc1[O-] ZINC000185573637 455580531 /nfs/dbraw/zinc/58/05/31/455580531.db2.gz RXXUINQOJJGOGO-MRXNPFEDSA-N 1 3 349.494 3.132 10 10 EGCEHO CCN(C)c1ccc(CN2CCC(CC)([NH+]3CCOCC3)CC2)cc1 ZINC000860029494 1329130876 /nfs/dbraw/zinc/13/08/76/1329130876.db2.gz JRSYSYWVENCWGO-UHFFFAOYSA-N 1 3 345.531 3.220 10 10 EGCEHO Cc1cc(Br)cc([C@@H](C)[NH2+]CCCC[NH+](C)C)c1[O-] ZINC000275328075 456272696 /nfs/dbraw/zinc/27/26/96/456272696.db2.gz MMCQGEYJPCPTGV-GFCCVEGCSA-N 1 3 329.282 3.456 10 10 EGCEHO C[C@@H](N[C@H]1CC[N@H+](C)C(C)(C)C1)c1ccc(N2CCOCC2)cc1 ZINC000858108397 1328684892 /nfs/dbraw/zinc/68/48/92/1328684892.db2.gz FGVKNYWYPWIKSJ-AEFFLSMTSA-N 1 3 331.504 3.047 10 10 EGCEHO C[C@@H](N[C@H]1CC[N@@H+](C)C(C)(C)C1)c1ccc(N2CCOCC2)cc1 ZINC000858108397 1328684895 /nfs/dbraw/zinc/68/48/95/1328684895.db2.gz FGVKNYWYPWIKSJ-AEFFLSMTSA-N 1 3 331.504 3.047 10 10 EGCEHO C[C@@H](N[C@@H]1CC[N@H+](C)C(C)(C)C1)c1ccc(N2CCOCC2)cc1 ZINC000858108399 1328684991 /nfs/dbraw/zinc/68/49/91/1328684991.db2.gz FGVKNYWYPWIKSJ-SJLPKXTDSA-N 1 3 331.504 3.047 10 10 EGCEHO C[C@@H](N[C@@H]1CC[N@@H+](C)C(C)(C)C1)c1ccc(N2CCOCC2)cc1 ZINC000858108399 1328684993 /nfs/dbraw/zinc/68/49/93/1328684993.db2.gz FGVKNYWYPWIKSJ-SJLPKXTDSA-N 1 3 331.504 3.047 10 10 EGCEHO [O-]c1ccccc1C[N@H+](CCC1C[C@H]2CC[C@@H](C1)[NH2+]2)C[C@H]1CCCO1 ZINC000923299202 1322728229 /nfs/dbraw/zinc/72/82/29/1322728229.db2.gz ONYCYELQTFJWPS-ZNBHLAFESA-N 1 3 344.499 3.294 10 10 EGCEHO [O-]c1ccccc1C[N@@H+](CCC1C[C@H]2CC[C@@H](C1)[NH2+]2)C[C@H]1CCCO1 ZINC000923299202 1322728235 /nfs/dbraw/zinc/72/82/35/1322728235.db2.gz ONYCYELQTFJWPS-ZNBHLAFESA-N 1 3 344.499 3.294 10 10 EGCEHO C[C@@H]([NH2+]CC1(N)CCOCC1)c1ccc(N2CCCCCC2)cc1 ZINC000863540394 1329561871 /nfs/dbraw/zinc/56/18/71/1329561871.db2.gz DEMLHAVTDXRCJE-QGZVFWFLSA-N 1 3 331.504 3.226 10 10 EGCEHO Cc1ccc([C@H](C)[NH2+]CC2(N3CCCCC3)CC[NH+](C)CC2)c([O-])c1 ZINC000185573522 455579427 /nfs/dbraw/zinc/57/94/27/455579427.db2.gz BOUXWQMKJJDMNT-SFHVURJKSA-N 1 3 345.531 3.302 10 10 EGCEHO CCN1CCN(c2ccc(C[NH2+][C@@H](C)c3ccns3)cc2F)CC1 ZINC000924996495 1323238802 /nfs/dbraw/zinc/23/88/02/1323238802.db2.gz XTTICQRLTFJWCE-AWEZNQCLSA-N 1 3 348.491 3.275 10 10 EGCEHO C[C@@H]([NH2+]CC1(O)CC[NH+](Cc2ccccc2)CC1)c1ccccc1[O-] ZINC000397616376 1297700936 /nfs/dbraw/zinc/70/09/36/1297700936.db2.gz HELJYIMFOMIXHS-QGZVFWFLSA-N 1 3 340.467 3.070 10 10 EGCEHO Cc1cc(Br)cc([C@H](C)[NH2+]CC[C@@H]2C[NH2+]C[C@H]2C)c1[O-] ZINC000925803750 1325307141 /nfs/dbraw/zinc/30/71/41/1325307141.db2.gz UMMXPPLNPNACEF-FRRDWIJNSA-N 1 3 341.293 3.359 10 10 EGCEHO COc1ccc(N2CC[C@H](N[C@@H]3CC[NH2+]C[C@H]3C3CCCC3)C2)cc1 ZINC000925711092 1325266961 /nfs/dbraw/zinc/26/69/61/1325266961.db2.gz DEJLKTVDAYFIOU-DZFGPLHGSA-N 1 3 343.515 3.032 10 10 EGCEHO COc1ccc(N2CC[C@H]([NH2+][C@@H]3CCNC[C@H]3C3CCCC3)C2)cc1 ZINC000925711092 1325266969 /nfs/dbraw/zinc/26/69/69/1325266969.db2.gz DEJLKTVDAYFIOU-DZFGPLHGSA-N 1 3 343.515 3.032 10 10 EGCEHO C[C@H]([NH2+]CC1(N)CCOCC1)c1ccc(N2CCCCCC2)cc1 ZINC000863540393 1329561737 /nfs/dbraw/zinc/56/17/37/1329561737.db2.gz DEMLHAVTDXRCJE-KRWDZBQOSA-N 1 3 331.504 3.226 10 10 EGCEHO CC[C@H]([NH2+]Cc1ccc(CN2CC[NH2+]CC2)cc1)c1ccccc1[O-] ZINC000925817598 1325315318 /nfs/dbraw/zinc/31/53/18/1325315318.db2.gz QSSORXASZJKLHM-FQEVSTJZSA-N 1 3 339.483 3.038 10 10 EGCEHO COc1ccccc1C[NH2+][C@@H](C)c1ccc(N2CCN(C)CC2)cc1 ZINC000071825383 454226097 /nfs/dbraw/zinc/22/60/97/454226097.db2.gz RMWPMKINGXTZBO-KRWDZBQOSA-N 1 3 339.483 3.298 10 10 EGCEHO CCN1CCN(c2ccc(C[NH2+][C@H](C)c3ccns3)cc2F)CC1 ZINC000924996496 1323238563 /nfs/dbraw/zinc/23/85/63/1323238563.db2.gz XTTICQRLTFJWCE-CQSZACIVSA-N 1 3 348.491 3.275 10 10 EGCEHO Cc1cc(Cl)cc([C@@H](C)[NH2+]CCCCCN2CC[NH2+]CC2)c1[O-] ZINC000925846472 1325326850 /nfs/dbraw/zinc/32/68/50/1325326850.db2.gz NRFJWKMDYZYOGI-OAHLLOKOSA-N 1 3 339.911 3.080 10 10 EGCEHO Cc1ccc([O-])c([C@H](C)[NH2+]CC2(N3CCCCC3)CC[NH+](C)CC2)c1 ZINC000185573358 455579917 /nfs/dbraw/zinc/57/99/17/455579917.db2.gz ATUWJZLUPQFTJR-SFHVURJKSA-N 1 3 345.531 3.302 10 10 EGCEHO COc1ccc(N2CCC([NH2+][C@@H]3[C@@H]4CCCN[C@@H]4C3(C)C)CC2)cc1 ZINC000925566010 1325213180 /nfs/dbraw/zinc/21/31/80/1325213180.db2.gz ZYJUJJAYQMRNOX-HSALFYBXSA-N 1 3 343.515 3.030 10 10 EGCEHO C[C@H](N[C@H]1CC[N@H+](C)C(C)(C)C1)c1ccc(N2CCOCC2)cc1 ZINC000858108400 1328685037 /nfs/dbraw/zinc/68/50/37/1328685037.db2.gz FGVKNYWYPWIKSJ-WMZOPIPTSA-N 1 3 331.504 3.047 10 10 EGCEHO C[C@H](N[C@H]1CC[N@@H+](C)C(C)(C)C1)c1ccc(N2CCOCC2)cc1 ZINC000858108400 1328685044 /nfs/dbraw/zinc/68/50/44/1328685044.db2.gz FGVKNYWYPWIKSJ-WMZOPIPTSA-N 1 3 331.504 3.047 10 10 EGCEHO CC[NH+](CC)CCNC(=O)c1cccc2c(N)c3ccccc3nc12 ZINC000005847368 452906490 /nfs/dbraw/zinc/90/64/90/452906490.db2.gz CVEJSHZPRMTEAO-UHFFFAOYSA-N 1 3 336.439 3.042 10 10 EGCEHO COC1CCN(c2ccc(CN(C)[C@H]3CC[N@H+](C)[C@H](C)C3)cc2)CC1 ZINC000295118272 455840145 /nfs/dbraw/zinc/84/01/45/455840145.db2.gz WJQHMBXHSIVBRV-XLIONFOSSA-N 1 3 345.531 3.216 10 10 EGCEHO COC1CCN(c2ccc(CN(C)[C@H]3CC[N@@H+](C)[C@H](C)C3)cc2)CC1 ZINC000295118272 455840151 /nfs/dbraw/zinc/84/01/51/455840151.db2.gz WJQHMBXHSIVBRV-XLIONFOSSA-N 1 3 345.531 3.216 10 10 EGCEHO C[NH+](C)Cc1ccc([C@H]2CCCN2Cc2ccc(O)c(O)c2)cc1 ZINC000067642818 215172395 /nfs/dbraw/zinc/17/23/95/215172395.db2.gz LDNSJWVEAPNWJP-GOSISDBHSA-N 1 3 326.440 3.497 10 10 EGCEHO Cc1cc(Br)cc([C@H](C)[NH2+]CCCC[NH+](C)C)c1[O-] ZINC000275328080 456273379 /nfs/dbraw/zinc/27/33/79/456273379.db2.gz MMCQGEYJPCPTGV-LBPRGKRZSA-N 1 3 329.282 3.456 10 10 EGCEHO C[NH+](C)Cc1ccc([C@@H]2CCCN2Cc2ccc(O)c(O)c2)cc1 ZINC000067642816 215172613 /nfs/dbraw/zinc/17/26/13/215172613.db2.gz LDNSJWVEAPNWJP-SFHVURJKSA-N 1 3 326.440 3.497 10 10 EGCEHO C[C@H]([NH2+]CC1(N2CCCCC2)CC[NH+](C)CC1)c1cc(F)ccc1[O-] ZINC000185573625 455580323 /nfs/dbraw/zinc/58/03/23/455580323.db2.gz RXXUINQOJJGOGO-INIZCTEOSA-N 1 3 349.494 3.132 10 10 EGCEHO Cc1cc(Br)cc([C@H](C)[NH2+]C[C@@H]2CC[C@H]([NH3+])C2)c1[O-] ZINC000925883819 1325342482 /nfs/dbraw/zinc/34/24/82/1325342482.db2.gz YATZEAXCWNORAM-LOWVWBTDSA-N 1 3 327.266 3.241 10 10 EGCEHO Cc1cc(Br)cc([C@@H](C)[NH2+]C[C@@H]2CC[C@H]([NH3+])C2)c1[O-] ZINC000925883820 1325342447 /nfs/dbraw/zinc/34/24/47/1325342447.db2.gz YATZEAXCWNORAM-WZRBSPASSA-N 1 3 327.266 3.241 10 10 EGCEHO COC1CCN(c2ccc(CN(C)[C@@H]3CC[N@H+](C)[C@H](C)C3)cc2)CC1 ZINC000295118275 455839666 /nfs/dbraw/zinc/83/96/66/455839666.db2.gz WJQHMBXHSIVBRV-YLJYHZDGSA-N 1 3 345.531 3.216 10 10 EGCEHO COC1CCN(c2ccc(CN(C)[C@@H]3CC[N@@H+](C)[C@H](C)C3)cc2)CC1 ZINC000295118275 455839668 /nfs/dbraw/zinc/83/96/68/455839668.db2.gz WJQHMBXHSIVBRV-YLJYHZDGSA-N 1 3 345.531 3.216 10 10 EGCEHO C[C@H](N[C@@H]1CC[N@H+](C)C(C)(C)C1)c1ccc(N2CCOCC2)cc1 ZINC000858108398 1328684969 /nfs/dbraw/zinc/68/49/69/1328684969.db2.gz FGVKNYWYPWIKSJ-FUHWJXTLSA-N 1 3 331.504 3.047 10 10 EGCEHO C[C@H](N[C@@H]1CC[N@@H+](C)C(C)(C)C1)c1ccc(N2CCOCC2)cc1 ZINC000858108398 1328684974 /nfs/dbraw/zinc/68/49/74/1328684974.db2.gz FGVKNYWYPWIKSJ-FUHWJXTLSA-N 1 3 331.504 3.047 10 10 EGCEHO Cc1cc(Cl)cc([C@H](C)[NH2+]CCCCCN2CC[NH2+]CC2)c1[O-] ZINC000925846464 1325326450 /nfs/dbraw/zinc/32/64/50/1325326450.db2.gz NRFJWKMDYZYOGI-HNNXBMFYSA-N 1 3 339.911 3.080 10 10 EGCEHO COc1ccc(N2CC[C@@H]([NH2+]C3CCN(CCC(C)C)CC3)C2)cc1 ZINC000926681400 1327664361 /nfs/dbraw/zinc/66/43/61/1327664361.db2.gz YAGZUNPATNYBIO-LJQANCHMSA-N 1 3 345.531 3.374 10 10 EGCEHO COc1ccc(N2CC[C@@H](NC3CC[NH+](CCC(C)C)CC3)C2)cc1 ZINC000926681400 1327664371 /nfs/dbraw/zinc/66/43/71/1327664371.db2.gz YAGZUNPATNYBIO-LJQANCHMSA-N 1 3 345.531 3.374 10 10 EGCEHO COc1ccc(N2CC[C@H](N[C@H]3CC[NH2+]C[C@H]3C3CCCC3)C2)cc1 ZINC000925711113 1325266753 /nfs/dbraw/zinc/26/67/53/1325266753.db2.gz DEJLKTVDAYFIOU-YYWHXJBOSA-N 1 3 343.515 3.032 10 10 EGCEHO COc1ccc(N2CC[C@H]([NH2+][C@H]3CCNC[C@H]3C3CCCC3)C2)cc1 ZINC000925711113 1325266762 /nfs/dbraw/zinc/26/67/62/1325266762.db2.gz DEJLKTVDAYFIOU-YYWHXJBOSA-N 1 3 343.515 3.032 10 10 EGCEHO Cc1ccc([O-])c([C@@H](C)[NH2+]CC2(N3CCCCC3)CC[NH+](C)CC2)c1 ZINC000185573339 455579334 /nfs/dbraw/zinc/57/93/34/455579334.db2.gz ATUWJZLUPQFTJR-GOSISDBHSA-N 1 3 345.531 3.302 10 10 EGCEHO COc1ccc(N2CC[C@H](N[C@H]3CC[NH2+]C[C@@H]3C3CCCC3)C2)cc1 ZINC000925711107 1325267813 /nfs/dbraw/zinc/26/78/13/1325267813.db2.gz DEJLKTVDAYFIOU-WMQCIHAUSA-N 1 3 343.515 3.032 10 10 EGCEHO COc1ccc(N2CC[C@H]([NH2+][C@H]3CCNC[C@@H]3C3CCCC3)C2)cc1 ZINC000925711107 1325267814 /nfs/dbraw/zinc/26/78/14/1325267814.db2.gz DEJLKTVDAYFIOU-WMQCIHAUSA-N 1 3 343.515 3.032 10 10 EGCEHO COc1ccc(N2CCC([NH2+][C@H]3[C@@H]4CCCN[C@@H]4C3(C)C)CC2)cc1 ZINC000925566009 1325213999 /nfs/dbraw/zinc/21/39/99/1325213999.db2.gz ZYJUJJAYQMRNOX-AABGKKOBSA-N 1 3 343.515 3.030 10 10 EGCEHO C[C@H]([NH2+]CC1(O)CC[NH+](Cc2ccccc2)CC1)c1ccccc1[O-] ZINC000397616373 1297701488 /nfs/dbraw/zinc/70/14/88/1297701488.db2.gz HELJYIMFOMIXHS-KRWDZBQOSA-N 1 3 340.467 3.070 10 10 EGCEHO [O-]c1ccccc1C[N@H+](CCC1C[C@H]2CC[C@@H](C1)[NH2+]2)C[C@@H]1CCCO1 ZINC000923299201 1322728129 /nfs/dbraw/zinc/72/81/29/1322728129.db2.gz ONYCYELQTFJWPS-QZNYNHHHSA-N 1 3 344.499 3.294 10 10 EGCEHO [O-]c1ccccc1C[N@@H+](CCC1C[C@H]2CC[C@@H](C1)[NH2+]2)C[C@@H]1CCCO1 ZINC000923299201 1322728132 /nfs/dbraw/zinc/72/81/32/1322728132.db2.gz ONYCYELQTFJWPS-QZNYNHHHSA-N 1 3 344.499 3.294 10 10 EGCEHO CC[C@@H]([NH2+]Cc1ccc(CN2CC[NH2+]CC2)cc1)c1ccccc1[O-] ZINC000925817601 1325314428 /nfs/dbraw/zinc/31/44/28/1325314428.db2.gz QSSORXASZJKLHM-HXUWFJFHSA-N 1 3 339.483 3.038 10 10 EGCEHO COC1CCN(c2ccc(CN(C)[C@@H]3CC[N@H+](C)[C@@H](C)C3)cc2)CC1 ZINC000295118267 455840527 /nfs/dbraw/zinc/84/05/27/455840527.db2.gz WJQHMBXHSIVBRV-FXAWDEMLSA-N 1 3 345.531 3.216 10 10 EGCEHO COC1CCN(c2ccc(CN(C)[C@@H]3CC[N@@H+](C)[C@@H](C)C3)cc2)CC1 ZINC000295118267 455840533 /nfs/dbraw/zinc/84/05/33/455840533.db2.gz WJQHMBXHSIVBRV-FXAWDEMLSA-N 1 3 345.531 3.216 10 10 EGCEHO COc1ccc(N2CC[C@H](N[C@@H]3CC[NH2+]C[C@@H]3C3CCCC3)C2)cc1 ZINC000925711099 1325267747 /nfs/dbraw/zinc/26/77/47/1325267747.db2.gz DEJLKTVDAYFIOU-IOMROCGXSA-N 1 3 343.515 3.032 10 10 EGCEHO COc1ccc(N2CC[C@H]([NH2+][C@@H]3CCNC[C@@H]3C3CCCC3)C2)cc1 ZINC000925711099 1325267750 /nfs/dbraw/zinc/26/77/50/1325267750.db2.gz DEJLKTVDAYFIOU-IOMROCGXSA-N 1 3 343.515 3.032 10 10 EGCEHO