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(NCc1cccc(N(C)C)n1)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000132300381 275408440 /nfs/dbraw/zinc/40/84/40/275408440.db2.gz JCXWHRRJCPKAMW-MRXNPFEDSA-N 2 2 346.479 0.630 10 30 ECEELP CNc1cc(N2CCC[C@H]2C[NH2+][C@@H](C)C(=O)N(C)CCC#N)nc[nH+]1 ZINC000105797704 436577570 /nfs/dbraw/zinc/57/75/70/436577570.db2.gz FCVBTFXCHPEAAO-KBPBESRZSA-N 2 2 345.451 0.837 10 30 ECEELP C=CCNC(=O)[C@H](C)[NH+]1CCN(C[C@@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000105845713 436581596 /nfs/dbraw/zinc/58/15/96/436581596.db2.gz UWNZEMUKVVSHCI-DLBZAZTESA-N 2 2 338.496 0.404 10 30 ECEELP C=CCNC(=O)[C@H](C)[NH+]1CCN(C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000105845713 436581599 /nfs/dbraw/zinc/58/15/99/436581599.db2.gz UWNZEMUKVVSHCI-DLBZAZTESA-N 2 2 338.496 0.404 10 30 ECEELP CCOC(=O)[C@@H]1CCCN(C(NC[C@@H]2C[N@H+](C)CCO2)=[NH+]C)C1 ZINC000119278632 589989889 /nfs/dbraw/zinc/98/98/89/589989889.db2.gz SONGWKAQPQWILA-ZIAGYGMSSA-N 2 2 326.441 0.168 10 30 ECEELP CCOC(=O)[C@@H]1CCCN(C(NC[C@@H]2C[N@@H+](C)CCO2)=[NH+]C)C1 ZINC000119278632 589989892 /nfs/dbraw/zinc/98/98/92/589989892.db2.gz SONGWKAQPQWILA-ZIAGYGMSSA-N 2 2 326.441 0.168 10 30 ECEELP C=CCNC(=O)NC(=O)C[NH+]1CC[C@@H](C[N@@H+](C)Cc2cccnc2)C1 ZINC000195301281 436688609 /nfs/dbraw/zinc/68/86/09/436688609.db2.gz LZLXPPZZNIFGLQ-INIZCTEOSA-N 2 2 345.447 0.847 10 30 ECEELP C=CCNC(=O)NC(=O)C[NH+]1CC[C@@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000195301281 436688614 /nfs/dbraw/zinc/68/86/14/436688614.db2.gz LZLXPPZZNIFGLQ-INIZCTEOSA-N 2 2 345.447 0.847 10 30 ECEELP C=CCNC(=O)NC(=O)C[N@H+]1CC[C@@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195301281 436688616 /nfs/dbraw/zinc/68/86/16/436688616.db2.gz LZLXPPZZNIFGLQ-INIZCTEOSA-N 2 2 345.447 0.847 10 30 ECEELP C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195301281 436688621 /nfs/dbraw/zinc/68/86/21/436688621.db2.gz LZLXPPZZNIFGLQ-INIZCTEOSA-N 2 2 345.447 0.847 10 30 ECEELP C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1C([O-])=[NH+][C@@H]1CCn2cc[nH+]c2C1 ZINC000329506672 289044331 /nfs/dbraw/zinc/04/43/31/289044331.db2.gz AQCXVZFZNIVVAX-RBSFLKMASA-N 2 2 333.436 0.907 10 30 ECEELP CC[S@@](=O)[C@@H]1CCC[C@H](NC(NC[C@@H]2C[N@H+](C)CCO2)=[NH+]C)C1 ZINC000155887200 608871880 /nfs/dbraw/zinc/87/18/80/608871880.db2.gz BUJUPFVJLQRSNY-UMPGKWJCSA-N 2 2 344.525 0.562 10 30 ECEELP CC[S@@](=O)[C@@H]1CCC[C@H](NC(NC[C@@H]2C[N@@H+](C)CCO2)=[NH+]C)C1 ZINC000155887200 608871884 /nfs/dbraw/zinc/87/18/84/608871884.db2.gz BUJUPFVJLQRSNY-UMPGKWJCSA-N 2 2 344.525 0.562 10 30 ECEELP C=CCNC(=O)NC(=O)C[N@@H+](C)C1CC[NH+](CCn2cccn2)CC1 ZINC000105862987 436581781 /nfs/dbraw/zinc/58/17/81/436581781.db2.gz KQQXGDMJINSUIQ-UHFFFAOYSA-N 2 2 348.451 0.291 10 30 ECEELP C=CCNC(=O)NC(=O)C[N@H+](C)C1CC[NH+](CCn2cccn2)CC1 ZINC000105862987 436581782 /nfs/dbraw/zinc/58/17/82/436581782.db2.gz KQQXGDMJINSUIQ-UHFFFAOYSA-N 2 2 348.451 0.291 10 30 ECEELP Cc1c(C(=O)NN2CC[NH+](C)CC2)oc2c1C(=NNC(N)=[NH2+])CCC2 ZINC000040824728 213389481 /nfs/dbraw/zinc/38/94/81/213389481.db2.gz ZHUMDJVIQVRXAG-YBFXNURJSA-N 2 2 347.423 0.004 10 30 ECEELP C=CC[NH+]1CCC(NC(=O)N2C[C@H]([NH+]3CCOCC3)[C@@H](C)C2)CC1 ZINC000175766420 437114860 /nfs/dbraw/zinc/11/48/60/437114860.db2.gz YYZZYMMTFFTMSI-RDJZCZTQSA-N 2 2 336.480 0.999 10 30 ECEELP NC(=[NH2+])NN=Cc1ccc(Cc2ccc(C=NNC(N)=[NH2+])cc2)cc1 ZINC000584604719 439605026 /nfs/dbraw/zinc/60/50/26/439605026.db2.gz ONLUZUIAXFTSQF-CZGKVYIXSA-N 2 2 336.403 0.911 10 30 ECEELP C=CC[NH+]1CCC(NC(=O)N2C[C@H](C)[C@H]([NH+]3CCOCC3)C2)CC1 ZINC000175766458 437115498 /nfs/dbraw/zinc/11/54/98/437115498.db2.gz YYZZYMMTFFTMSI-DOTOQJQBSA-N 2 2 336.480 0.999 10 30 ECEELP CC[NH+]=C(NC[C@@H]1CCC[N@@H+]1C)N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000179090550 608931676 /nfs/dbraw/zinc/93/16/76/608931676.db2.gz IKMOBVOCVUQNQK-IRXDYDNUSA-N 3 2 337.512 0.700 10 30 ECEELP CC[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000179090550 608931677 /nfs/dbraw/zinc/93/16/77/608931677.db2.gz IKMOBVOCVUQNQK-IRXDYDNUSA-N 3 2 337.512 0.700 10 30 ECEELP C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1C([O-])=[NH+][C@H]1CCn2cc[nH+]c2C1 ZINC000329506670 289044177 /nfs/dbraw/zinc/04/41/77/289044177.db2.gz AQCXVZFZNIVVAX-QLFBSQMISA-N 2 2 333.436 0.907 10 30 ECEELP Cc1c(C(=O)N2CC[NH+](C)CC2)oc2c1C(=NNC(N)=[NH2+])CCC2 ZINC000040824850 213390664 /nfs/dbraw/zinc/39/06/64/213390664.db2.gz MBNFVBOENIFUKN-YBFXNURJSA-N 2 2 332.408 0.499 10 30 ECEELP CNc1cc(N2CCC[C@H]2C[NH2+][C@H](C)C(=O)N(C)CCC#N)nc[nH+]1 ZINC000105797707 436578628 /nfs/dbraw/zinc/57/86/28/436578628.db2.gz FCVBTFXCHPEAAO-KGLIPLIRSA-N 2 2 345.451 0.837 10 30 ECEELP C[NH+]1CCN(N=C2NC(=NN3CC[NH+](C)CC3)c3ccccc32)CC1 ZINC000040802556 213388575 /nfs/dbraw/zinc/38/85/75/213388575.db2.gz TWCPVQBXTABNNW-UHFFFAOYSA-N 2 2 341.463 0.108 10 30 ECEELP C=CC[NH+]1CCC(NC(=O)N2C[C@@H](C)[C@@H]([NH+]3CCOCC3)C2)CC1 ZINC000175766401 437115391 /nfs/dbraw/zinc/11/53/91/437115391.db2.gz YYZZYMMTFFTMSI-WBVHZDCISA-N 2 2 336.480 0.999 10 30 ECEELP CC[NH+]=C(NC[C@@H]1CCC[N@@H+]1C)N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000245685936 612713151 /nfs/dbraw/zinc/71/31/51/612713151.db2.gz IKMOBVOCVUQNQK-SJORKVTESA-N 3 2 337.512 0.700 10 30 ECEELP CC[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000245685936 612713155 /nfs/dbraw/zinc/71/31/55/612713155.db2.gz IKMOBVOCVUQNQK-SJORKVTESA-N 3 2 337.512 0.700 10 30 ECEELP CCOC(=O)[C@@H]1CCCN(C(NC[C@H]2C[N@H+](C)CCO2)=[NH+]C)C1 ZINC000119278764 589989831 /nfs/dbraw/zinc/98/98/31/589989831.db2.gz SONGWKAQPQWILA-KGLIPLIRSA-N 2 2 326.441 0.168 10 30 ECEELP CCOC(=O)[C@@H]1CCCN(C(NC[C@H]2C[N@@H+](C)CCO2)=[NH+]C)C1 ZINC000119278764 589989834 /nfs/dbraw/zinc/98/98/34/589989834.db2.gz SONGWKAQPQWILA-KGLIPLIRSA-N 2 2 326.441 0.168 10 30 ECEELP N/[NH+]=C/c1ccc(N2CC[NH+](C3CC[NH+](CC(=O)[O-])CC3)CC2)cc1 ZINC000090612453 436435128 /nfs/dbraw/zinc/43/51/28/436435128.db2.gz PWIBJZBXBPVCAM-DEDYPNTBSA-N 2 2 345.447 0.650 10 30 ECEELP C=CCNC(=O)NC(=O)C[NH+]1CC[C@H](C[N@@H+](C)Cc2cccnc2)C1 ZINC000195301294 436688490 /nfs/dbraw/zinc/68/84/90/436688490.db2.gz LZLXPPZZNIFGLQ-MRXNPFEDSA-N 2 2 345.447 0.847 10 30 ECEELP C=CCNC(=O)NC(=O)C[NH+]1CC[C@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000195301294 436688496 /nfs/dbraw/zinc/68/84/96/436688496.db2.gz LZLXPPZZNIFGLQ-MRXNPFEDSA-N 2 2 345.447 0.847 10 30 ECEELP C=CCNC(=O)NC(=O)C[N@H+]1CC[C@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195301294 436688498 /nfs/dbraw/zinc/68/84/98/436688498.db2.gz LZLXPPZZNIFGLQ-MRXNPFEDSA-N 2 2 345.447 0.847 10 30 ECEELP C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195301294 436688501 /nfs/dbraw/zinc/68/85/01/436688501.db2.gz LZLXPPZZNIFGLQ-MRXNPFEDSA-N 2 2 345.447 0.847 10 30 ECEELP CC[NH+]=C(NC[C@@H]1C[N@H+](C)CCO1)N[C@H]1CC[NH+](C2CCCC2)C1 ZINC000262811586 276095820 /nfs/dbraw/zinc/09/58/20/276095820.db2.gz RGCZUQYMARXOCW-DOTOQJQBSA-N 3 2 337.512 0.889 10 30 ECEELP CC[NH+]=C(NC[C@@H]1C[N@@H+](C)CCO1)N[C@H]1CC[NH+](C2CCCC2)C1 ZINC000262811586 276095822 /nfs/dbraw/zinc/09/58/22/276095822.db2.gz RGCZUQYMARXOCW-DOTOQJQBSA-N 3 2 337.512 0.889 10 30 ECEELP CC[NH+]=C(NC[C@@H]1C[NH+](C)CCO1)N[C@H]1CC[N@@H+](C2CCCC2)C1 ZINC000262811586 276095823 /nfs/dbraw/zinc/09/58/23/276095823.db2.gz RGCZUQYMARXOCW-DOTOQJQBSA-N 3 2 337.512 0.889 10 30 ECEELP CC[NH+]=C(NC[C@@H]1C[NH+](C)CCO1)N[C@H]1CC[N@H+](C2CCCC2)C1 ZINC000262811586 276095825 /nfs/dbraw/zinc/09/58/25/276095825.db2.gz RGCZUQYMARXOCW-DOTOQJQBSA-N 3 2 337.512 0.889 10 30 ECEELP CNc1cc(N2CCC[C@@H]2C[NH2+][C@@H](C)C(=O)N(C)CCC#N)nc[nH+]1 ZINC000105797709 436577297 /nfs/dbraw/zinc/57/72/97/436577297.db2.gz FCVBTFXCHPEAAO-UONOGXRCSA-N 2 2 345.451 0.837 10 30 ECEELP C[NH+]1CCN(Nc2[nH+]cnc(N(CCC#N)CCC#N)c2N)CC1 ZINC000040737024 202460851 /nfs/dbraw/zinc/46/08/51/202460851.db2.gz ZHMCQICZNHZHLL-UHFFFAOYSA-N 2 2 329.412 0.267 10 30 ECEELP N/[NH+]=C\c1ccc(N2CC[NH+](C3CC[NH+](CC(=O)[O-])CC3)CC2)cc1 ZINC000090612451 436435141 /nfs/dbraw/zinc/43/51/41/436435141.db2.gz PWIBJZBXBPVCAM-MOSHPQCFSA-N 2 2 345.447 0.650 10 30 ECEELP C=CCNC(=O)[C@@H](C)[NH+]1CCN(C[C@@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000247372718 436793828 /nfs/dbraw/zinc/79/38/28/436793828.db2.gz UWNZEMUKVVSHCI-IAGOWNOFSA-N 2 2 338.496 0.404 10 30 ECEELP C=CCNC(=O)[C@@H](C)[NH+]1CCN(C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000247372718 436793829 /nfs/dbraw/zinc/79/38/29/436793829.db2.gz UWNZEMUKVVSHCI-IAGOWNOFSA-N 2 2 338.496 0.404 10 30 ECEELP C=CC[NH+]1CCC(NC(=O)N2C[C@@H](C)[C@H]([NH+]3CCOCC3)C2)CC1 ZINC000175766438 437114580 /nfs/dbraw/zinc/11/45/80/437114580.db2.gz YYZZYMMTFFTMSI-NVXWUHKLSA-N 2 2 336.480 0.999 10 30 ECEELP C=CCNC(=O)[C@H](C)[NH+]1CCN(C[C@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000105845721 436581686 /nfs/dbraw/zinc/58/16/86/436581686.db2.gz UWNZEMUKVVSHCI-IRXDYDNUSA-N 2 2 338.496 0.404 10 30 ECEELP C=CCNC(=O)[C@H](C)[NH+]1CCN(C[C@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000105845721 436581689 /nfs/dbraw/zinc/58/16/89/436581689.db2.gz UWNZEMUKVVSHCI-IRXDYDNUSA-N 2 2 338.496 0.404 10 30 ECEELP CNc1cc(N2CCC[C@@H]2C[NH2+][C@H](C)C(=O)N(C)CCC#N)nc[nH+]1 ZINC000105797712 436577697 /nfs/dbraw/zinc/57/76/97/436577697.db2.gz FCVBTFXCHPEAAO-ZIAGYGMSSA-N 2 2 345.451 0.837 10 30 ECEELP C[NH+]=C(N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000163160329 436919308 /nfs/dbraw/zinc/91/93/08/436919308.db2.gz CFRFPJSQOVWHOZ-NXOAAHMSSA-N 2 2 348.491 0.926 10 30 ECEELP C=CCNC(=O)[C@@H](C)[NH+]1CCN(C[C@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000247372741 436793056 /nfs/dbraw/zinc/79/30/56/436793056.db2.gz UWNZEMUKVVSHCI-SJORKVTESA-N 2 2 338.496 0.404 10 30 ECEELP C=CCNC(=O)[C@@H](C)[NH+]1CCN(C[C@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000247372741 436793057 /nfs/dbraw/zinc/79/30/57/436793057.db2.gz UWNZEMUKVVSHCI-SJORKVTESA-N 2 2 338.496 0.404 10 30 ECEELP C[NH+]=C(NC[C@@H]1C[N@H+](C)CCO1)N1CC[C@@H](C(=O)OC(C)(C)C)C1 ZINC000179095698 608932499 /nfs/dbraw/zinc/93/24/99/608932499.db2.gz RDMGZKROWXWTIU-ZIAGYGMSSA-N 2 2 340.468 0.556 10 30 ECEELP C[NH+]=C(NC[C@@H]1C[N@@H+](C)CCO1)N1CC[C@@H](C(=O)OC(C)(C)C)C1 ZINC000179095698 608932504 /nfs/dbraw/zinc/93/25/04/608932504.db2.gz RDMGZKROWXWTIU-ZIAGYGMSSA-N 2 2 340.468 0.556 10 30 ECEELP C[NH+]=C(NC[C@@H]1C[N@H+](C)CCO1)N1CC[C@H](C(=O)OC(C)(C)C)C1 ZINC000179095709 608932703 /nfs/dbraw/zinc/93/27/03/608932703.db2.gz RDMGZKROWXWTIU-UONOGXRCSA-N 2 2 340.468 0.556 10 30 ECEELP C[NH+]=C(NC[C@@H]1C[N@@H+](C)CCO1)N1CC[C@H](C(=O)OC(C)(C)C)C1 ZINC000179095709 608932704 /nfs/dbraw/zinc/93/27/04/608932704.db2.gz RDMGZKROWXWTIU-UONOGXRCSA-N 2 2 340.468 0.556 10 30 ECEELP C[NH+]=C(NC[C@](C)(O)c1ccco1)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000262829879 254511226 /nfs/dbraw/zinc/51/12/26/254511226.db2.gz ZMSMWSJHJSFVOH-YOEHRIQHSA-N 2 2 336.436 0.469 10 30 ECEELP CC[NH+]=C(NC[C@@H]1C[N@H+](C)CCO1)N[C@@H]1CC[NH+](C2CCCC2)C1 ZINC000262811591 276095898 /nfs/dbraw/zinc/09/58/98/276095898.db2.gz RGCZUQYMARXOCW-NVXWUHKLSA-N 3 2 337.512 0.889 10 30 ECEELP CC[NH+]=C(NC[C@@H]1C[N@@H+](C)CCO1)N[C@@H]1CC[NH+](C2CCCC2)C1 ZINC000262811591 276095899 /nfs/dbraw/zinc/09/58/99/276095899.db2.gz RGCZUQYMARXOCW-NVXWUHKLSA-N 3 2 337.512 0.889 10 30 ECEELP CC[NH+]=C(NC[C@@H]1C[NH+](C)CCO1)N[C@@H]1CC[N@@H+](C2CCCC2)C1 ZINC000262811591 276095900 /nfs/dbraw/zinc/09/59/00/276095900.db2.gz RGCZUQYMARXOCW-NVXWUHKLSA-N 3 2 337.512 0.889 10 30 ECEELP CC[NH+]=C(NC[C@@H]1C[NH+](C)CCO1)N[C@@H]1CC[N@H+](C2CCCC2)C1 ZINC000262811591 276095902 /nfs/dbraw/zinc/09/59/02/276095902.db2.gz RGCZUQYMARXOCW-NVXWUHKLSA-N 3 2 337.512 0.889 10 30 ECEELP CC[NH+]=C(NC[C@@H]1C[N@H+](C)CCO1)N[C@@H]1C[NH+](C(C)C)C[C@@H]1C ZINC000158306950 608824484 /nfs/dbraw/zinc/82/44/84/608824484.db2.gz GILNFAFFWHFJFV-ARFHVFGLSA-N 3 2 325.501 0.601 10 30 ECEELP CC[NH+]=C(NC[C@@H]1C[N@@H+](C)CCO1)N[C@@H]1C[NH+](C(C)C)C[C@@H]1C ZINC000158306950 608824487 /nfs/dbraw/zinc/82/44/87/608824487.db2.gz GILNFAFFWHFJFV-ARFHVFGLSA-N 3 2 325.501 0.601 10 30 ECEELP CC[NH+]=C(NC[C@@H]1C[NH+](C)CCO1)N[C@@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000158306950 608824490 /nfs/dbraw/zinc/82/44/90/608824490.db2.gz GILNFAFFWHFJFV-ARFHVFGLSA-N 3 2 325.501 0.601 10 30 ECEELP CC[NH+]=C(NC[C@@H]1C[NH+](C)CCO1)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000158306950 608824493 /nfs/dbraw/zinc/82/44/93/608824493.db2.gz GILNFAFFWHFJFV-ARFHVFGLSA-N 3 2 325.501 0.601 10 30 ECEELP