smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000004899740 483412915 /nfs/dbraw/zinc/41/29/15/483412915.db2.gz NBUWIRBNURYQKZ-JSGCOSHPSA-N 2 0 359.434 -0.729 10 0 FBAERP CN(CC[NH+](C)C)[C@H]1[C@@H](C[NH2+]Cc2ccc(F)cc2)O[C@@H](CO)[C@H]1O ZINC000020464989 220327476 /nfs/dbraw/zinc/32/74/76/220327476.db2.gz XLKHQUSRVSSAHU-VSZNYVQBSA-N 2 0 355.454 -0.102 10 0 FBAERP NC(=[NH2+])NCCCCCCC(=O)NCC(=O)NCCCC[NH2+]CCC[NH3+] ZINC000034069798 483576321 /nfs/dbraw/zinc/57/63/21/483576321.db2.gz PPIJBKDZMOYFAW-UHFFFAOYSA-N 3 0 371.530 -0.629 10 0 FBAERP COCC(=O)N1C[C@H]2C[NH2+]C[C@@]2(C(=O)NC(C)(C)C[NH+]2CCCC2)C1 ZINC000065381045 221206362 /nfs/dbraw/zinc/20/63/62/221206362.db2.gz MTNDIDHWDSYUMH-RDTXWAMCSA-N 2 0 352.479 -0.329 10 0 FBAERP CCC[N@@H+]1CCCN(C(=O)[C@@]23C[NH2+]C[C@@H]2CN(C(=O)COC)C3)CC1 ZINC000065404897 205347121 /nfs/dbraw/zinc/34/71/21/205347121.db2.gz AIEAJPWMCBBWSN-CRAIPNDOSA-N 2 0 352.479 -0.375 10 0 FBAERP Cc1ccc(C2(C[N@H+]3CCN4C(=O)CN(C)C(=O)[C@@H]4C3)CC[NH2+]CC2)nc1 ZINC000067642484 221265541 /nfs/dbraw/zinc/26/55/41/221265541.db2.gz GWLDXTUINZDVFB-INIZCTEOSA-N 2 0 371.485 -0.004 10 0 FBAERP Cc1ccc(C2(C[N@H+]3CCN4C(=O)CN(C)C(=O)[C@H]4C3)CC[NH2+]CC2)nc1 ZINC000067642487 205378136 /nfs/dbraw/zinc/37/81/36/205378136.db2.gz GWLDXTUINZDVFB-MRXNPFEDSA-N 2 0 371.485 -0.004 10 0 FBAERP C[NH+](C)CCCN1CC2(CCN(C(=O)[C@@H]3C[C@@H](O)C[NH2+]3)CC2)OC1=O ZINC000077377530 483744742 /nfs/dbraw/zinc/74/47/42/483744742.db2.gz PLTKSKNZLHREAV-KGLIPLIRSA-N 2 0 354.451 -0.526 10 0 FBAERP Cn1c(CN2CC[NH+](C)CC2)nnc1C1CC[NH+](C(CO)CO)CC1 ZINC000091440367 527056535 /nfs/dbraw/zinc/05/65/35/527056535.db2.gz BNFYQFBQYCQOFY-UHFFFAOYSA-N 2 0 352.483 -0.905 10 0 FBAERP COCCN1CCC[C@@]2(CC[N@H+](CC(=O)N3CCN(C)CC3)C2)C1=O ZINC000092004464 661814366 /nfs/dbraw/zinc/81/43/66/661814366.db2.gz AVLKJOMKBICLGY-SFHVURJKSA-N 2 0 352.479 -0.279 10 0 FBAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CC[NH+](C[C@@H](C)O)[C@H](C)C2)C1 ZINC000106100070 535119090 /nfs/dbraw/zinc/11/90/90/535119090.db2.gz PGXAPHZZUOHDFX-KZNAEPCWSA-N 2 0 370.538 -0.154 10 0 FBAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CC[NH+](C[C@@H](C)O)[C@@H](C)C2)C1 ZINC000106100072 535119160 /nfs/dbraw/zinc/11/91/60/535119160.db2.gz PGXAPHZZUOHDFX-RCCFBDPRSA-N 2 0 370.538 -0.154 10 0 FBAERP CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](CCC(=O)N3CCOCC3)CC2)C1 ZINC000106121293 243141881 /nfs/dbraw/zinc/14/18/81/243141881.db2.gz NZQMKTQIPNXNQC-GOSISDBHSA-N 2 0 368.522 -0.038 10 0 FBAERP CC(C)[N@@H+]1CCO[C@@H](CN2CC[NH+](CCC(=O)N3CCOCC3)CC2)C1 ZINC000106121296 535216080 /nfs/dbraw/zinc/21/60/80/535216080.db2.gz NZQMKTQIPNXNQC-SFHVURJKSA-N 2 0 368.522 -0.038 10 0 FBAERP C[C@H](O)C[NH+]1CCC(C[N@H+](C)CC(=O)NCC(=O)N2CCCC2)CC1 ZINC000106125154 483888364 /nfs/dbraw/zinc/88/83/64/483888364.db2.gz MWFYFKPPKRZJSP-HNNXBMFYSA-N 2 0 354.495 -0.250 10 0 FBAERP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)CC(=O)NCC(=O)N2CCCC2)CC1 ZINC000106125157 483888290 /nfs/dbraw/zinc/88/82/90/483888290.db2.gz MWFYFKPPKRZJSP-OAHLLOKOSA-N 2 0 354.495 -0.250 10 0 FBAERP CC[C@H](O)C[NH+]1CCN(CC(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC000118857446 243163417 /nfs/dbraw/zinc/16/34/17/243163417.db2.gz GEAOVXGQCHJVCO-ZWKOTPCHSA-N 2 0 370.538 -0.152 10 0 FBAERP CC[C@@H](O)C[NH+]1CCN(CC(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC000118857448 535813187 /nfs/dbraw/zinc/81/31/87/535813187.db2.gz GEAOVXGQCHJVCO-QZTJIDSGSA-N 2 0 370.538 -0.152 10 0 FBAERP CC[C@H](O)C[NH+]1CCN(CC(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC000118857450 243164933 /nfs/dbraw/zinc/16/49/33/243164933.db2.gz GEAOVXGQCHJVCO-ROUUACIJSA-N 2 0 370.538 -0.152 10 0 FBAERP CC[C@@H](O)C[NH+]1CCN(CC(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC000118857452 535813101 /nfs/dbraw/zinc/81/31/01/535813101.db2.gz GEAOVXGQCHJVCO-MSOLQXFVSA-N 2 0 370.538 -0.152 10 0 FBAERP C[NH+](C)C[C@@H]1CN(CC2(CN3CCO[C@H](C[NH+](C)C)C3)COC2)CCO1 ZINC000119411193 243165503 /nfs/dbraw/zinc/16/55/03/243165503.db2.gz LCXMEXPGYJFMBY-QZTJIDSGSA-N 2 0 370.538 -0.472 10 0 FBAERP C[NH+](C)C[C@H]1CN(CC2(CN3CCO[C@H](C[NH+](C)C)C3)COC2)CCO1 ZINC000119411351 243163910 /nfs/dbraw/zinc/16/39/10/243163910.db2.gz LCXMEXPGYJFMBY-HDICACEKSA-N 2 0 370.538 -0.472 10 0 FBAERP C[NH+]1CCO[C@H]2CN(c3cc(N4C[C@H]5OCC[N@@H+](C)[C@@H]5C4)ncn3)C[C@@H]21 ZINC000127198553 536438940 /nfs/dbraw/zinc/43/89/40/536438940.db2.gz FMRRZYHGCXCDJX-GEEKYZPCSA-N 2 0 360.462 -0.485 10 0 FBAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CCO[C@H](C[NH+](C)C)C2)C1 ZINC000155336691 535119188 /nfs/dbraw/zinc/11/91/88/535119188.db2.gz WODNJYYLICHEQK-IAGOWNOFSA-N 2 0 356.511 -0.278 10 0 FBAERP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CCO[C@H](C[NH+](C)C)C2)C1 ZINC000155336796 535108725 /nfs/dbraw/zinc/10/87/25/535108725.db2.gz WODNJYYLICHEQK-DLBZAZTESA-N 2 0 356.511 -0.278 10 0 FBAERP O=C(COCC(=O)N1CC[N@@H+]2CCC[C@@H]2C1)N1CC[NH+]2CCC[C@@H]2C1 ZINC000171756879 243207756 /nfs/dbraw/zinc/20/77/56/243207756.db2.gz KXPHOGXCJUSGLE-HZPDHXFCSA-N 2 0 350.463 -0.384 10 0 FBAERP O=C(COCC(=O)N1CC[NH+]2CCC[C@H]2C1)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000171756883 243207975 /nfs/dbraw/zinc/20/79/75/243207975.db2.gz KXPHOGXCJUSGLE-IYBDPMFKSA-N 2 0 350.463 -0.384 10 0 FBAERP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)CCNS(=O)(=O)c2cnn(C)c2)CC1 ZINC000173682596 484256683 /nfs/dbraw/zinc/25/66/83/484256683.db2.gz SEBZOJVRSYXUDB-CQSZACIVSA-N 2 0 373.523 -0.277 10 0 FBAERP C[C@@H]1C[N@H+](CC(=O)NCC(C)(C)N2CCOCC2)C[C@@H]1N1CCOCC1 ZINC000177277828 484493254 /nfs/dbraw/zinc/49/32/54/484493254.db2.gz DRWRSTIHFWTUCR-SJORKVTESA-N 2 0 368.522 -0.134 10 0 FBAERP C[C@H]1C[N@H+](CC(=O)NCC(C)(C)N2CCOCC2)C[C@@H]1N1CCOCC1 ZINC000177277845 484492684 /nfs/dbraw/zinc/49/26/84/484492684.db2.gz DRWRSTIHFWTUCR-IRXDYDNUSA-N 2 0 368.522 -0.134 10 0 FBAERP C[NH+](C)C[C@@H]1CN(CCOCCN2CCO[C@H](C[NH+](C)C)C2)CCO1 ZINC000178663401 243227341 /nfs/dbraw/zinc/22/73/41/243227341.db2.gz QZTZZKYPNUWUDR-QZTJIDSGSA-N 2 0 358.527 -0.472 10 0 FBAERP C[NH+](C)C[C@H]1CN(CCOCCN2CCO[C@H](C[NH+](C)C)C2)CCO1 ZINC000178663415 243225490 /nfs/dbraw/zinc/22/54/90/243225490.db2.gz QZTZZKYPNUWUDR-HDICACEKSA-N 2 0 358.527 -0.472 10 0 FBAERP C[NH+](C)[C@@H]1CCN(C(=O)[C@@H]2CC[C@H](C(=O)N3CC[C@H]([NH+](C)C)C3)O2)C1 ZINC000189094496 243252986 /nfs/dbraw/zinc/25/29/86/243252986.db2.gz IQYZBAQWXBZPME-SYMSYNOKSA-N 2 0 352.479 -0.141 10 0 FBAERP C[NH+]1CCC[C@H]1CNC(=O)[C@H]1CC[C@@H](C(=O)NC[C@H]2CCC[N@H+]2C)O1 ZINC000189493808 484366759 /nfs/dbraw/zinc/36/67/59/484366759.db2.gz SPRVPHOWSZQVRH-SYMSYNOKSA-N 2 0 352.479 -0.045 10 0 FBAERP CC(C)[N@@H+]1CCO[C@H](CN2CCN(C(=O)[C@H]3CN(C)CCO3)CC2)C1 ZINC000245469711 243268664 /nfs/dbraw/zinc/26/86/64/243268664.db2.gz VLTOYKAMIHONNJ-IAGOWNOFSA-N 2 0 354.495 -0.430 10 0 FBAERP O=C(COCC(=O)N1CC[N@@H+]2CCC[C@H]2C1)N1CC[NH+]2CCC[C@H]2C1 ZINC000246018817 243267270 /nfs/dbraw/zinc/26/72/70/243267270.db2.gz KXPHOGXCJUSGLE-HOTGVXAUSA-N 2 0 350.463 -0.384 10 0 FBAERP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CCO[C@@H](C[NH+](C)C)C2)C1 ZINC000246739811 535111112 /nfs/dbraw/zinc/11/11/12/535111112.db2.gz WODNJYYLICHEQK-IRXDYDNUSA-N 2 0 356.511 -0.278 10 0 FBAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CCO[C@@H](C[NH+](C)C)C2)C1 ZINC000246739823 535118641 /nfs/dbraw/zinc/11/86/41/535118641.db2.gz WODNJYYLICHEQK-SJORKVTESA-N 2 0 356.511 -0.278 10 0 FBAERP C[NH+](C)C[C@H]1CN(CCOCCN2CCO[C@@H](C[NH+](C)C)C2)CCO1 ZINC000247109046 535969716 /nfs/dbraw/zinc/96/97/16/535969716.db2.gz QZTZZKYPNUWUDR-ROUUACIJSA-N 2 0 358.527 -0.472 10 0 FBAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CC[NH+](C[C@H](C)O)[C@H](C)C2)C1 ZINC000247771451 535117328 /nfs/dbraw/zinc/11/73/28/535117328.db2.gz PGXAPHZZUOHDFX-FGTMMUONSA-N 2 0 370.538 -0.154 10 0 FBAERP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CC[NH+](C[C@H](C)O)[C@@H](C)C2)C1 ZINC000247771454 535117249 /nfs/dbraw/zinc/11/72/49/535117249.db2.gz PGXAPHZZUOHDFX-OKZBNKHCSA-N 2 0 370.538 -0.154 10 0 FBAERP C[NH+](C)[C@@H]1CCN(C(=O)[C@H]2CC[C@@H](C(=O)N3CC[C@@H]([NH+](C)C)C3)O2)C1 ZINC000249552838 243276470 /nfs/dbraw/zinc/27/64/70/243276470.db2.gz IQYZBAQWXBZPME-FPCVCCKLSA-N 2 0 352.479 -0.141 10 0 FBAERP C[NH+](C)[C@@H]1CCN(C(=O)[C@@H]2CC[C@@H](C(=O)N3CC[C@H]([NH+](C)C)C3)O2)C1 ZINC000249552839 243274785 /nfs/dbraw/zinc/27/47/85/243274785.db2.gz IQYZBAQWXBZPME-FZKCQIBNSA-N 2 0 352.479 -0.141 10 0 FBAERP C[NH+](C)[C@@H]1CCN(C(=O)[C@@H]2CC[C@@H](C(=O)N3CC[C@@H]([NH+](C)C)C3)O2)C1 ZINC000249552840 243278472 /nfs/dbraw/zinc/27/84/72/243278472.db2.gz IQYZBAQWXBZPME-WCVJEAGWSA-N 2 0 352.479 -0.141 10 0 FBAERP C[NH+](C)C[C@H]1CN(CC2(CN3CCO[C@@H](C[NH+](C)C)C3)COC2)CCO1 ZINC000252735380 243275086 /nfs/dbraw/zinc/27/50/86/243275086.db2.gz LCXMEXPGYJFMBY-ROUUACIJSA-N 2 0 370.538 -0.472 10 0 FBAERP C[C@@H](C(=O)N1CCOCC1)N1CCN(C(=O)[C@@H]2CCC[C@@H]2C[NH3+])CC1 ZINC000261765015 243283889 /nfs/dbraw/zinc/28/38/89/243283889.db2.gz NVJLYORJWABWLM-ARFHVFGLSA-N 2 0 352.479 -0.247 10 0 FBAERP C[C@H](C(=O)N1CCOCC1)N1CCN(C(=O)[C@@H]2CCC[C@@H]2C[NH3+])CC1 ZINC000261765019 243284027 /nfs/dbraw/zinc/28/40/27/243284027.db2.gz NVJLYORJWABWLM-BZUAXINKSA-N 2 0 352.479 -0.247 10 0 FBAERP CC(C)[N@@H+]1CCO[C@@H](CN2CCN(C(=O)C3([NH3+])CCOCC3)CC2)C1 ZINC000261784845 535212068 /nfs/dbraw/zinc/21/20/68/535212068.db2.gz HRDQYVUYRGSINW-INIZCTEOSA-N 2 0 354.495 -0.252 10 0 FBAERP CC(C)[N@@H+]1CCO[C@H](CN2CCN(C(=O)C3([NH3+])CCOCC3)CC2)C1 ZINC000261784849 535221946 /nfs/dbraw/zinc/22/19/46/535221946.db2.gz HRDQYVUYRGSINW-MRXNPFEDSA-N 2 0 354.495 -0.252 10 0 FBAERP CC(C)[N@@H+]1CCO[C@@H](CN2CCN(C(=O)[C@@H]([NH3+])C3CCOCC3)CC2)C1 ZINC000261807793 535211442 /nfs/dbraw/zinc/21/14/42/535211442.db2.gz ONPFJVJXGOIACJ-ROUUACIJSA-N 2 0 368.522 -0.006 10 0 FBAERP CC(C)[N@@H+]1CCO[C@@H](CN2CCN(C(=O)[C@H]([NH3+])C3CCOCC3)CC2)C1 ZINC000261807796 535211722 /nfs/dbraw/zinc/21/17/22/535211722.db2.gz ONPFJVJXGOIACJ-ZWKOTPCHSA-N 2 0 368.522 -0.006 10 0 FBAERP C[NH+]1CCC[C@H]1CNC(=O)[C@]1(CC(=O)NC[C@H]2CCC[N@H+]2C)CC[NH2+]C1 ZINC000262101235 243296968 /nfs/dbraw/zinc/29/69/68/243296968.db2.gz ZGIFWOAKVWGATJ-GJYPPUQNSA-N 3 0 365.522 -0.223 10 0 FBAERP C[NH+]1CCC[C@H]1CNC(=O)[C@@]1(CC(=O)NC[C@H]2CCC[N@H+]2C)CC[NH2+]C1 ZINC000262101244 536372444 /nfs/dbraw/zinc/37/24/44/536372444.db2.gz ZGIFWOAKVWGATJ-JTDSTZFVSA-N 3 0 365.522 -0.223 10 0 FBAERP Cc1cc(N2CC[NH+](CCC(=O)N3CC[NH2+]CC3)CC2)n2ncnc2n1 ZINC000262111767 243297644 /nfs/dbraw/zinc/29/76/44/243297644.db2.gz MRXBJBGORURKQL-UHFFFAOYSA-N 2 0 358.450 -0.623 10 0 FBAERP Cc1nc2c(cnn2C)c(N2CC[NH+](CCC(=O)N3CC[NH2+]CC3)CC2)n1 ZINC000262148665 243299014 /nfs/dbraw/zinc/29/90/14/243299014.db2.gz PCKRVISAKASLOM-UHFFFAOYSA-N 2 0 372.477 -0.384 10 0 FBAERP COC[C@H]([NH3+])C(=O)Nc1ccc(C(=O)NCCN2CCOCC2)cc1 ZINC000262362589 243312617 /nfs/dbraw/zinc/31/26/17/243312617.db2.gz KQLFRGMHMHCLGG-HNNXBMFYSA-N 2 0 350.419 -0.339 10 0 FBAERP COC[C@@H]([NH3+])C(=O)Nc1ccc(C(=O)NCCN2CCOCC2)cc1 ZINC000262362591 243312767 /nfs/dbraw/zinc/31/27/67/243312767.db2.gz KQLFRGMHMHCLGG-OAHLLOKOSA-N 2 0 350.419 -0.339 10 0 FBAERP CC(C)[N@@H+]1CCO[C@H](CN2CCN(C(=O)C[C@H]3COCC[NH2+]3)CC2)C1 ZINC000262461197 535222388 /nfs/dbraw/zinc/22/23/88/535222388.db2.gz XDDUAAZVVBNQAI-DLBZAZTESA-N 2 0 354.495 -0.382 10 0 FBAERP CC(C)[N@@H+]1CCO[C@H](CN2CCN(C(=O)C[C@@H]3COCC[NH2+]3)CC2)C1 ZINC000262461201 535221283 /nfs/dbraw/zinc/22/12/83/535221283.db2.gz XDDUAAZVVBNQAI-IAGOWNOFSA-N 2 0 354.495 -0.382 10 0 FBAERP CC(C)[N@@H+]1CCO[C@@H](CN2CCN(C(=O)C[C@H]3COCC[NH2+]3)CC2)C1 ZINC000262461205 535212148 /nfs/dbraw/zinc/21/21/48/535212148.db2.gz XDDUAAZVVBNQAI-IRXDYDNUSA-N 2 0 354.495 -0.382 10 0 FBAERP CC(C)[N@@H+]1CCO[C@@H](CN2CCN(C(=O)C[C@@H]3COCC[NH2+]3)CC2)C1 ZINC000262461209 535213153 /nfs/dbraw/zinc/21/31/53/535213153.db2.gz XDDUAAZVVBNQAI-SJORKVTESA-N 2 0 354.495 -0.382 10 0 FBAERP C[NH+]1CCO[C@@H]2CN(c3cc(N4C[C@@H]5[C@H](C4)OCC[N@H+]5C)ncn3)C[C@H]21 ZINC000302265074 484517466 /nfs/dbraw/zinc/51/74/66/484517466.db2.gz FMRRZYHGCXCDJX-FPCVCCKLSA-N 2 0 360.462 -0.485 10 0 FBAERP C[NH+]1CCO[C@H]2CN(c3cc(N4C[C@H]5OCC[N@@H+](C)[C@H]5C4)ncn3)C[C@H]21 ZINC000302265075 484517043 /nfs/dbraw/zinc/51/70/43/484517043.db2.gz FMRRZYHGCXCDJX-SYMSYNOKSA-N 2 0 360.462 -0.485 10 0 FBAERP C[NH+]1CCO[C@@H]2CN(c3cc(N4C[C@@H]5OCC[N@@H+](C)[C@H]5C4)ncn3)C[C@@H]21 ZINC000302265076 484517273 /nfs/dbraw/zinc/51/72/73/484517273.db2.gz FMRRZYHGCXCDJX-YHUYYLMFSA-N 2 0 360.462 -0.485 10 0 FBAERP Cn1cnnc1C[C@@]1(O)CCC[N@H+](CCC(=O)N2CCN(C)CC2)C1 ZINC000888077474 657561305 /nfs/dbraw/zinc/56/13/05/657561305.db2.gz CUVIQMLORVTYDM-KRWDZBQOSA-N 2 0 350.467 -0.651 10 0 FBAERP Cn1cnnc1C[C@]1(O)CCC[N@H+](CCC(=O)N2CCN(C)CC2)C1 ZINC000888077475 657561498 /nfs/dbraw/zinc/56/14/98/657561498.db2.gz CUVIQMLORVTYDM-QGZVFWFLSA-N 2 0 350.467 -0.651 10 0 FBAERP