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)CC(=O)N[N-]C(=O)c1ccc(-c2nn[nH]n2)cn1 ZINC000736764500 944885440 /nfs/dbraw/zinc/88/54/40/944885440.db2.gz RHRYIEYVRKQAQR-UHFFFAOYSA-N 0 1 290.287 -1.416 20 50 CAGDMN C[C@@H](C(=O)[O-])C(=O)NNC(=O)N1CC[NH+](C)CC1 ZINC001602804303 971582116 /nfs/dbraw/zinc/58/21/16/971582116.db2.gz GSQWGNZCQQBYNM-SSDOTTSWSA-N 0 1 258.278 -1.305 20 50 CAGDMN C[C@H](C(=O)[O-])C(=O)NNC(=O)N1CC[NH+](C)CC1 ZINC001602804305 971582187 /nfs/dbraw/zinc/58/21/87/971582187.db2.gz GSQWGNZCQQBYNM-ZETCQYMHSA-N 0 1 258.278 -1.305 20 50 CAGDMN O=C(C[N@@H+]1CC[C@@H](C(=O)[O-])C1)NNC(=O)C1CC1 ZINC000739274419 955252764 /nfs/dbraw/zinc/25/27/64/955252764.db2.gz RFDGSDSBCFXUSA-MRVPVSSYSA-N 0 1 255.274 -1.050 20 50 CAGDMN CO[C@](C)(C(=O)[O-])C(=O)NNC(=O)N1CC[NH+](C)CC1 ZINC001593926615 956135112 /nfs/dbraw/zinc/13/51/12/956135112.db2.gz LLXVFKYDMAZFSA-NSHDSACASA-N 0 1 288.304 -1.536 20 50 CAGDMN COC[C@@]1(C(=O)[O-])CC[N@@H+](CC(=O)NNC(=O)C2CC2)C1 ZINC001593966191 956541397 /nfs/dbraw/zinc/54/13/97/956541397.db2.gz BVRYMUFHDCAEGQ-CYBMUJFWSA-N 0 1 299.327 -1.033 20 50 CAGDMN COC[C@]1(C(=O)[O-])CC[N@@H+](CC(=O)NNC(=O)C2CC2)C1 ZINC001593966192 956541423 /nfs/dbraw/zinc/54/14/23/956541423.db2.gz BVRYMUFHDCAEGQ-ZDUSSCGKSA-N 0 1 299.327 -1.033 20 50 CAGDMN CC(C)C(=O)NNC(=O)C[N@H+]1C[C@@H]2COC[C@]2(C(=O)[O-])C1 ZINC001588799534 961419918 /nfs/dbraw/zinc/41/99/18/961419918.db2.gz PBPRNEHZFVUJKA-NOZJJQNGSA-N 0 1 299.327 -1.177 20 50 CAGDMN O=C(C[N@@H+]1C[C@H]2COC[C@@]2(C(=O)[O-])C1)NNC(=O)C1CC1 ZINC001574527256 961888488 /nfs/dbraw/zinc/88/84/88/961888488.db2.gz PQMUTWGRQMEVSR-ZANVPECISA-N 0 1 297.311 -1.423 20 50 CAGDMN CC(C)[C@H](NC(=O)[O-])C(=O)NNC(=O)C[NH+](C)C ZINC000736376360 978326896 /nfs/dbraw/zinc/32/68/96/978326896.db2.gz UMGZZEGNRYJDOW-QMMMGPOBSA-N 0 1 260.294 -1.012 20 50 CAGDMN CC(C)(C)C(=O)NNC(=O)C[N@@H+]1CC[C@@](O)(C(=O)[O-])C1 ZINC001589693720 987768968 /nfs/dbraw/zinc/76/89/68/987768968.db2.gz YXHJDINTPVYHTA-LBPRGKRZSA-N 0 1 287.316 -1.299 20 50 CAGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+]1CC[C@@](O)(C(=O)[O-])C1 ZINC001589693720 987768972 /nfs/dbraw/zinc/76/89/72/987768972.db2.gz YXHJDINTPVYHTA-LBPRGKRZSA-N 0 1 287.316 -1.299 20 50 CAGDMN C[NH+](C)CC(=O)NNC(=O)[C@H]1CC[C@@H](C(=O)[O-])O1 ZINC001598196903 990803688 /nfs/dbraw/zinc/80/36/88/990803688.db2.gz MPCFSVZTNTVSFC-RQJHMYQMSA-N 0 1 259.262 -1.672 20 50 CAGDMN CC(C)C(=O)NNC(=O)C[NH2+][C@](C)(CO)C(=O)[O-] ZINC001590939218 990972315 /nfs/dbraw/zinc/97/23/15/990972315.db2.gz QPSBWQGCRXWBOJ-SNVBAGLBSA-N 0 1 261.278 -1.785 20 50 CAGDMN CC(C)C(=O)NNC(=O)C[N@@H+]1CC[C@@](O)(C(=O)[O-])C1 ZINC001590939875 990977301 /nfs/dbraw/zinc/97/73/01/990977301.db2.gz AYSMHXGFWNVMBV-NSHDSACASA-N 0 1 273.289 -1.689 20 50 CAGDMN CC(C)C(=O)NNC(=O)C[N@H+]1CC[C@@](O)(C(=O)[O-])C1 ZINC001590939875 990977306 /nfs/dbraw/zinc/97/73/06/990977306.db2.gz AYSMHXGFWNVMBV-NSHDSACASA-N 0 1 273.289 -1.689 20 50 CAGDMN CC(C)C(=O)NNC(=O)C[N@@H+]1CC[C@](O)(C(=O)[O-])C1 ZINC001590939874 990977399 /nfs/dbraw/zinc/97/73/99/990977399.db2.gz AYSMHXGFWNVMBV-LLVKDONJSA-N 0 1 273.289 -1.689 20 50 CAGDMN CC(C)C(=O)NNC(=O)C[N@H+]1CC[C@](O)(C(=O)[O-])C1 ZINC001590939874 990977404 /nfs/dbraw/zinc/97/74/04/990977404.db2.gz AYSMHXGFWNVMBV-LLVKDONJSA-N 0 1 273.289 -1.689 20 50 CAGDMN C[C@H](NC(=O)NNC(=O)C(=O)[O-])[C@@H]1C[N@@H+](C)CCN1C ZINC001593102513 993744460 /nfs/dbraw/zinc/74/44/60/993744460.db2.gz UQQBCVAQPVFINU-YUMQZZPRSA-N 0 1 287.320 -1.964 20 50 CAGDMN C[NH+](C)CC(=O)NNC(=O)[C@]1(F)CCN(C(=O)[O-])C1 ZINC000828009624 603876456 /nfs/dbraw/zinc/87/64/56/603876456.db2.gz NJSHCYMWYCPEGV-JTQLQIEISA-N 0 1 276.268 -1.213 20 50 CAGDMN C[NH+](C)CC(=O)NNC(=O)[C@@]1(F)CCN(C(=O)[O-])C1 ZINC000828009625 603876505 /nfs/dbraw/zinc/87/65/05/603876505.db2.gz NJSHCYMWYCPEGV-SNVBAGLBSA-N 0 1 276.268 -1.213 20 50 CAGDMN C[NH+](C)CC(=O)NNC(=O)[C@@H]1CCCN1C(=O)[O-] ZINC000828009865 604002290 /nfs/dbraw/zinc/00/22/90/604002290.db2.gz OZJXHLVQAFCUGF-ZETCQYMHSA-N 0 1 258.278 -1.162 20 50 CAGDMN C[NH+](C)CC(=O)NNC(=O)[C@H]1CN(C(=O)[O-])CCO1 ZINC000828009955 605293245 /nfs/dbraw/zinc/29/32/45/605293245.db2.gz PZADQZYVBDFOBF-SSDOTTSWSA-N 0 1 274.277 -1.926 20 50 CAGDMN C[NH+](C)CC(=O)NNC(=O)C[C@@H]1CN(C(=O)[O-])CCO1 ZINC000828011172 605293380 /nfs/dbraw/zinc/29/33/80/605293380.db2.gz YFEZOFSGMWEPGV-MRVPVSSYSA-N 0 1 288.304 -1.536 20 50 CAGDMN O=C([O-])NCC(=O)NNC(=O)[C@@H]1C[N@H+]2CCN1CCC2 ZINC000834201445 605461012 /nfs/dbraw/zinc/46/10/12/605461012.db2.gz VSXZAYWYWJCADJ-QMMMGPOBSA-N 0 1 285.304 -2.209 20 50 CAGDMN C[NH+]1CCN(C(=O)NNC(=O)CCC(=O)[O-])CC1 ZINC001610950758 970803514 /nfs/dbraw/zinc/80/35/14/970803514.db2.gz SEWCJJLRMFIVMQ-UHFFFAOYSA-N 0 1 258.278 -1.161 20 50 CAGDMN C[NH+]1CCN(C(=O)NNC(=O)CSCC(=O)[O-])CC1 ZINC001610950756 970803569 /nfs/dbraw/zinc/80/35/69/970803569.db2.gz SDAONNZIOUATAZ-UHFFFAOYSA-N 0 1 290.345 -1.208 20 50 CAGDMN C[C@H](C(=O)NNC(=O)CO)n1cnc(-c2nn[nH]n2)n1 ZINC001573731310 948588668 /nfs/dbraw/zinc/58/86/68/948588668.db2.gz VKNVTUZEPQZKFQ-SCSAIBSYSA-N 0 1 281.236 -2.841 20 50 CAGDMN C[NH+]1CCN(C(=O)NNC(=O)c2cc(C(=O)[O-])n[nH]2)CC1 ZINC001593780960 954659885 /nfs/dbraw/zinc/65/98/85/954659885.db2.gz JZNAGIJOIKUKHX-UHFFFAOYSA-N 0 1 296.287 -1.290 20 50 CAGDMN C[NH+]1CCN(C(=O)NNC(=O)COCC(=O)[O-])CC1 ZINC001604220949 972710959 /nfs/dbraw/zinc/71/09/59/972710959.db2.gz MVZOSFYPHGRYLD-UHFFFAOYSA-N 0 1 274.277 -1.924 20 50 CAGDMN C[NH+](C)CC(=O)NNC(=O)[C@H]1CO[C@@H](CCC(=O)[O-])C1 ZINC001604057444 974587729 /nfs/dbraw/zinc/58/77/29/974587729.db2.gz BFNJSNYBZFUNQG-BDAKNGLRSA-N 0 1 287.316 -1.035 20 50 CAGDMN C[NH+](C)CC(=O)NNC(=O)[C@@H]1CO[C@H](CCC(=O)[O-])C1 ZINC001604057445 974587813 /nfs/dbraw/zinc/58/78/13/974587813.db2.gz BFNJSNYBZFUNQG-DTWKUNHWSA-N 0 1 287.316 -1.035 20 50 CAGDMN C[NH+](C)CC(=O)NNC(=O)c1cccn(CC(=O)[O-])c1=O ZINC001604057905 974592789 /nfs/dbraw/zinc/59/27/89/974592789.db2.gz YWYRIZVUMRXMIA-UHFFFAOYSA-N 0 1 296.283 -1.745 20 50 CAGDMN CC(C)[C@@H](NC(=O)[O-])C(=O)NNC(=O)C[NH+](C)C ZINC000736376359 978326627 /nfs/dbraw/zinc/32/66/27/978326627.db2.gz UMGZZEGNRYJDOW-MRVPVSSYSA-N 0 1 260.294 -1.012 20 50 CAGDMN C[C@H](CNC(=O)NNC(=O)C(=O)[O-])C[NH+]1CCOCC1 ZINC001592675728 979090789 /nfs/dbraw/zinc/09/07/89/979090789.db2.gz FPWQMIZJKCULOI-MRVPVSSYSA-N 0 1 288.304 -1.630 20 50 CAGDMN C[C@](CO)([NH2+]CC(=O)NNC(=O)C1CC1)C(=O)[O-] ZINC001592750572 979313714 /nfs/dbraw/zinc/31/37/14/979313714.db2.gz SPBBDAGCCKRYMZ-SNVBAGLBSA-N 0 1 259.262 -2.031 20 50 CAGDMN C[NH+](C)CC(=O)NNC(=O)[C@H]1CCCN1C(=O)[O-] ZINC000828009859 604002378 /nfs/dbraw/zinc/00/23/78/604002378.db2.gz OZJXHLVQAFCUGF-SSDOTTSWSA-N 0 1 258.278 -1.162 20 50 CAGDMN C[NH+](C)CC(=O)NNC(=O)CC1CN(C(=O)[O-])C1 ZINC000828011226 604063252 /nfs/dbraw/zinc/06/32/52/604063252.db2.gz ZOCKYZIXKHNVTN-UHFFFAOYSA-N 0 1 258.278 -1.305 20 50 CAGDMN CC(=NNC(=O)C[NH+](C)C)c1cn(CC(=O)[O-])nn1 ZINC000825798173 604784404 /nfs/dbraw/zinc/78/44/04/604784404.db2.gz BJTXVVPCKZCLTL-UHFFFAOYSA-N 0 1 268.277 -1.236 20 50 CAGDMN C[NH+](C)CC(=O)NNC(=O)[C@@H]1CN(C(=O)[O-])CCO1 ZINC000828009957 605293298 /nfs/dbraw/zinc/29/32/98/605293298.db2.gz PZADQZYVBDFOBF-ZETCQYMHSA-N 0 1 274.277 -1.926 20 50 CAGDMN O=C([O-])NCC(=O)NNC(=O)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000834202637 605529948 /nfs/dbraw/zinc/52/99/48/605529948.db2.gz VYWKOYJJDZXJBI-SSDOTTSWSA-N 0 1 285.304 -1.179 20 50 CAGDMN O=C(CO)NNC(=O)c1sccc1-c1nn[nH]n1 ZINC000826414963 609285600 /nfs/dbraw/zinc/28/56/00/609285600.db2.gz NGFIVLNOFYIZRS-UHFFFAOYSA-N 0 1 268.258 -1.319 20 50 CAGDMN CO[C@@](C)(C(=O)[O-])C(=O)NNC(=O)N1CC[NH+](C)CC1 ZINC001593926614 956134940 /nfs/dbraw/zinc/13/49/40/956134940.db2.gz LLXVFKYDMAZFSA-LLVKDONJSA-N 0 1 288.304 -1.536 20 50 CAGDMN CC(C)C(=O)NNC(=O)C[N@H+]1C[C@H]2COC[C@@]2(C(=O)[O-])C1 ZINC001588799535 961419887 /nfs/dbraw/zinc/41/98/87/961419887.db2.gz PBPRNEHZFVUJKA-ZANVPECISA-N 0 1 299.327 -1.177 20 50 CAGDMN C[NH+]1CCN(C(=O)NNC(=O)C2(C(=O)[O-])CC2)CC1 ZINC001604220595 972704911 /nfs/dbraw/zinc/70/49/11/972704911.db2.gz CTYSVMSILHLHNH-UHFFFAOYSA-N 0 1 270.289 -1.161 20 50 CAGDMN C[NH+](C)CC(=O)NNC(=O)[C@@H]1CO[C@@H](CCC(=O)[O-])C1 ZINC001604057446 974587943 /nfs/dbraw/zinc/58/79/43/974587943.db2.gz BFNJSNYBZFUNQG-IUCAKERBSA-N 0 1 287.316 -1.035 20 50 CAGDMN C[C@@H](CNC(=O)NNC(=O)C(=O)[O-])C[NH+]1CCOCC1 ZINC001592675730 979090759 /nfs/dbraw/zinc/09/07/59/979090759.db2.gz FPWQMIZJKCULOI-QMMMGPOBSA-N 0 1 288.304 -1.630 20 50 CAGDMN CC(C)C(=O)NNC(=O)C[NH2+][C@@](C)(CO)C(=O)[O-] ZINC001590939217 990971688 /nfs/dbraw/zinc/97/16/88/990971688.db2.gz QPSBWQGCRXWBOJ-JTQLQIEISA-N 0 1 261.278 -1.785 20 50 CAGDMN C[NH+]1CCN(C(=O)NNC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1 ZINC001598608692 993725514 /nfs/dbraw/zinc/72/55/14/993725514.db2.gz DTRSEIXFGNRTQY-JGVFFNPUSA-N 0 1 270.289 -1.305 20 50 CAGDMN C[C@@H](NC(=O)NNC(=O)C(=O)[O-])[C@H]1C[N@@H+](C)CCN1C ZINC001593102510 993744555 /nfs/dbraw/zinc/74/45/55/993744555.db2.gz UQQBCVAQPVFINU-HTQZYQBOSA-N 0 1 287.320 -1.964 20 50 CAGDMN C[NH+](C)CC(=O)NNC(=O)C(C)(C)CNC(=O)[O-] ZINC000828008785 603797659 /nfs/dbraw/zinc/79/76/59/603797659.db2.gz IPTWVVAZONDLSM-UHFFFAOYSA-N 0 1 260.294 -1.011 20 50 CAGDMN C[C@@H](C(=O)NNC(=O)NCCNC(=O)[O-])[NH+](C)C ZINC000829782988 604154416 /nfs/dbraw/zinc/15/44/16/604154416.db2.gz DSFLUAKUMIDCKP-LURJTMIESA-N 0 1 261.282 -1.466 20 50 CAGDMN C[NH+](C)CC(=O)NNC(=O)C[C@H]1CN(C(=O)[O-])CCO1 ZINC000828011173 605293091 /nfs/dbraw/zinc/29/30/91/605293091.db2.gz YFEZOFSGMWEPGV-QMMMGPOBSA-N 0 1 288.304 -1.536 20 50 CAGDMN O=C([O-])NCC(=O)NNC(=O)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000834202638 605529772 /nfs/dbraw/zinc/52/97/72/605529772.db2.gz VYWKOYJJDZXJBI-ZETCQYMHSA-N 0 1 285.304 -1.179 20 50 CAGDMN C[C@@H](C(=O)NNC(=O)CO)n1cnc(-c2nn[nH]n2)n1 ZINC001573731309 948589191 /nfs/dbraw/zinc/58/91/91/948589191.db2.gz VKNVTUZEPQZKFQ-BYPYZUCNSA-N 0 1 281.236 -2.841 20 50 CAGDMN O=C(C[N@@H+]1CC[C@H](C(=O)[O-])C1)NNC(=O)C1CC1 ZINC000739274420 955253336 /nfs/dbraw/zinc/25/33/36/955253336.db2.gz RFDGSDSBCFXUSA-QMMMGPOBSA-N 0 1 255.274 -1.050 20 50 CAGDMN C[NH+](C)CC(=O)NNC(=O)[C@H]1CO[C@H](CCC(=O)[O-])C1 ZINC001604057447 974588134 /nfs/dbraw/zinc/58/81/34/974588134.db2.gz BFNJSNYBZFUNQG-RKDXNWHRSA-N 0 1 287.316 -1.035 20 50 CAGDMN Cn1nc(C(=O)[O-])cc1C(=O)NNC(=O)C[NH+](C)C ZINC001604057846 974592420 /nfs/dbraw/zinc/59/24/20/974592420.db2.gz VQRJRVOOIVUVHK-UHFFFAOYSA-N 0 1 269.261 -1.559 20 50 CAGDMN C[C@@](CO)([NH2+]CC(=O)NNC(=O)C1CC1)C(=O)[O-] ZINC001592750569 979313761 /nfs/dbraw/zinc/31/37/61/979313761.db2.gz SPBBDAGCCKRYMZ-JTQLQIEISA-N 0 1 259.262 -2.031 20 50 CAGDMN CCC[N@H+]1CC[C@H](NC(=O)NNC(=O)C(=O)[O-])C1 ZINC001595907337 982980956 /nfs/dbraw/zinc/98/09/56/982980956.db2.gz XSCSDLDRSYLLRR-ZETCQYMHSA-N 0 1 258.278 -1.114 20 50 CAGDMN CCC[N@H+]1CC[C@@H](NC(=O)NNC(=O)C(=O)[O-])C1 ZINC001595907335 982981157 /nfs/dbraw/zinc/98/11/57/982981157.db2.gz XSCSDLDRSYLLRR-SSDOTTSWSA-N 0 1 258.278 -1.114 20 50 CAGDMN CC(C)(C)C(=O)NNC(=O)C[N@@H+]1CC[C@](O)(C(=O)[O-])C1 ZINC001589693719 987768650 /nfs/dbraw/zinc/76/86/50/987768650.db2.gz YXHJDINTPVYHTA-GFCCVEGCSA-N 0 1 287.316 -1.299 20 50 CAGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+]1CC[C@](O)(C(=O)[O-])C1 ZINC001589693719 987768653 /nfs/dbraw/zinc/76/86/53/987768653.db2.gz YXHJDINTPVYHTA-GFCCVEGCSA-N 0 1 287.316 -1.299 20 50 CAGDMN Cn1ncc(C(=O)[O-])c1NC(=O)NNC(=O)C[NH+](C)C ZINC001598196244 990799799 /nfs/dbraw/zinc/79/97/99/990799799.db2.gz BLFYDAJEERVLPD-UHFFFAOYSA-N 0 1 284.276 -1.167 20 50 CAGDMN C[C@@H](NC(=O)NNC(=O)C(=O)[O-])[C@@H]1C[N@@H+](C)CCN1C ZINC001593102512 993744215 /nfs/dbraw/zinc/74/42/15/993744215.db2.gz UQQBCVAQPVFINU-SFYZADRCSA-N 0 1 287.320 -1.964 20 50 CAGDMN C[C@H](NC(=O)NNC(=O)C(=O)[O-])[C@H]1C[N@@H+](C)CCN1C ZINC001593102511 993744777 /nfs/dbraw/zinc/74/47/77/993744777.db2.gz UQQBCVAQPVFINU-JGVFFNPUSA-N 0 1 287.320 -1.964 20 50 CAGDMN C[C@@H]1CC[N@@H+](CCNC(=O)NNC(=O)C(=O)[O-])C1 ZINC001594419882 999569063 /nfs/dbraw/zinc/56/90/63/999569063.db2.gz RRJCDEQJSOISOV-SSDOTTSWSA-N 0 1 258.278 -1.257 20 50 CAGDMN C[C@H]1CC[N@@H+](CCNC(=O)NNC(=O)C(=O)[O-])C1 ZINC001594419883 999568950 /nfs/dbraw/zinc/56/89/50/999568950.db2.gz RRJCDEQJSOISOV-ZETCQYMHSA-N 0 1 258.278 -1.257 20 50 CAGDMN C[NH+](C)CC(=O)NNC(=O)COC1CN(C(=O)[O-])C1 ZINC000828008072 603472037 /nfs/dbraw/zinc/47/20/37/603472037.db2.gz DEXMAIIQITWPIY-UHFFFAOYSA-N 0 1 274.277 -1.926 20 50 CAGDMN C[C@@H](CN(C)C(=O)[O-])C(=O)NNC(=O)C[NH+](C)C ZINC000824868391 604218666 /nfs/dbraw/zinc/21/86/66/604218666.db2.gz MGQZAZWJIACREL-ZETCQYMHSA-N 0 1 260.294 -1.059 20 50 CAGDMN C[C@H](CN(C)C(=O)[O-])C(=O)NNC(=O)C[NH+](C)C ZINC000824868385 604218806 /nfs/dbraw/zinc/21/88/06/604218806.db2.gz MGQZAZWJIACREL-SSDOTTSWSA-N 0 1 260.294 -1.059 20 50 CAGDMN O=C([O-])NCC(=O)NNC(=O)[C@H]1C[N@H+]2CCN1CCC2 ZINC000834201441 605460905 /nfs/dbraw/zinc/46/09/05/605460905.db2.gz VSXZAYWYWJCADJ-MRVPVSSYSA-N 0 1 285.304 -2.209 20 50 CAGDMN O=C([O-])NCC(=O)NNC(=O)CC[NH+]1CCOCC1 ZINC000834201148 605463744 /nfs/dbraw/zinc/46/37/44/605463744.db2.gz UFSOKUAOFITHDE-UHFFFAOYSA-N 0 1 274.277 -1.876 20 50 CAGDMN