smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NNc1[nH+]cnc2c1ncn2CCCCCOC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000003943062 562939682 /nfs/dbraw/zinc/93/96/82/562939682.db2.gz WEVUQUIDLPEKKV-LLVKDONJSA-N 1 0 436.477 -0.275 1 0 IBAFRO C[NH+](C)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008811564 132294726 /nfs/dbraw/zinc/29/47/26/132294726.db2.gz JXUZRPRINQUBDZ-UHFFFAOYSA-N 1 0 442.563 -0.176 1 0 IBAFRO CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nc(N)[nH+]c(N)n4)CC3)c(F)c2)C(=O)O1 ZINC000011525376 562978881 /nfs/dbraw/zinc/97/88/81/562978881.db2.gz IOZVEGQUFAHJJO-ZDUSSCGKSA-N 1 0 445.459 -0.037 1 0 IBAFRO Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=[NH+]C1 ZINC000011688199 562979155 /nfs/dbraw/zinc/97/91/55/562979155.db2.gz WZGVFLGFGIJCPY-UHFFFAOYSA-N 1 0 446.533 -0.251 1 0 IBAFRO NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NC(=O)OCc2ccccc2)cc1 ZINC000013438810 562986126 /nfs/dbraw/zinc/98/61/26/562986126.db2.gz RVXOIHDAVNMLRS-QGZVFWFLSA-N 1 0 427.461 -0.010 1 0 IBAFRO NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1 ZINC000013438814 562986142 /nfs/dbraw/zinc/98/61/42/562986142.db2.gz MIDRZAUOYQDRRT-QGZVFWFLSA-N 1 0 447.517 -0.816 1 0 in-vitro IBAFRO NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000013541045 562992748 /nfs/dbraw/zinc/99/27/48/562992748.db2.gz OWSMKCJUBAPHED-JYJNAYRXSA-N 1 0 434.497 -0.914 1 0 IBAFRO NC(=[NH2+])CCNC(=O)[C@@H]1CC[C@@H](NC(=O)[C@@H]2CC[C@@H](NC(=O)[C@@H]3CC[C@@H](NC=O)C3)C2)C1 ZINC000013648955 562998852 /nfs/dbraw/zinc/99/88/52/562998852.db2.gz IRWMPEATJXPMBZ-TYENPDHQSA-N 1 0 448.568 -0.087 1 0 IBAFRO CC(C)C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](CCCC[NH2+]CCC[NH3+])C(=O)[O-] ZINC000013648980 562998798 /nfs/dbraw/zinc/99/87/98/562998798.db2.gz YFFPGILLFURGLT-JYJNAYRXSA-N 1 0 445.561 -0.613 1 0 IBAFRO NC(=[NH2+])c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc(C(N)=[NH2+])cc2)C(=O)[O-])cc1 ZINC000013781580 563006607 /nfs/dbraw/zinc/00/66/07/563006607.db2.gz MREBMJAXNFLJHN-OAHLLOKOSA-N 1 0 446.489 -0.655 1 0 IBAFRO NC(=[NH2+])c1ccc(S(=O)(=O)NCC(=O)N[C@@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)[O-])cc1 ZINC000013781581 563006621 /nfs/dbraw/zinc/00/66/21/563006621.db2.gz ALBBEOUDFZPYNJ-HNNXBMFYSA-N 1 0 446.489 -0.655 1 0 IBAFRO CN(CC(=O)Nc1c(Cl)c(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)C(N)=[NH2+] ZINC000013800576 563007698 /nfs/dbraw/zinc/00/76/98/563007698.db2.gz QYRJINYGVKWGRM-UHFFFAOYSA-N 1 0 433.299 -0.948 1 0 IBAFRO CN(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)C(N)=[NH2+] ZINC000013800596 563007684 /nfs/dbraw/zinc/00/76/84/563007684.db2.gz QEKOHCUELKHCIM-UHFFFAOYSA-N 1 0 440.507 -0.101 1 0 IBAFRO CN(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1)C(N)=[NH2+] ZINC000013800599 563007724 /nfs/dbraw/zinc/00/77/24/563007724.db2.gz SBFWAKKPTKSXHG-UHFFFAOYSA-N 1 0 440.507 -0.101 1 0 IBAFRO CCN(C(=O)CN(C)C(N)=[NH2+])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000013800615 563007689 /nfs/dbraw/zinc/00/76/89/563007689.db2.gz KTHGADKYCKJNDK-WPRPVWTQSA-N 1 0 437.569 -0.324 1 0 IBAFRO NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)CNC(=O)C[NH3+])cc2)cc1 ZINC000013800659 563007686 /nfs/dbraw/zinc/00/76/86/563007686.db2.gz XSBZIZCYSOMMSS-UHFFFAOYSA-N 1 0 441.491 -0.852 1 0 IBAFRO NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)CNC(=O)C[NH3+])cc2)c1 ZINC000013800662 563007726 /nfs/dbraw/zinc/00/77/26/563007726.db2.gz QVUPHJWCQZFWRF-UHFFFAOYSA-N 1 0 441.491 -0.852 1 0 IBAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCO ZINC000014977483 563017171 /nfs/dbraw/zinc/01/71/71/563017171.db2.gz KUKWMQLFBQKZLK-OAHLLOKOSA-N 1 0 435.485 -0.497 1 0 IBAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCO ZINC000014977486 563017165 /nfs/dbraw/zinc/01/71/65/563017165.db2.gz KNVNLNUMLDAJRC-MRXNPFEDSA-N 1 0 449.512 -0.107 1 0 IBAFRO Cn1c2ncn(COC(=O)c3cccc(CN4CC[NH+](C)CC4)c3)c2c(=O)n(C)c1=O ZINC000026499862 563032719 /nfs/dbraw/zinc/03/27/19/563032719.db2.gz XAQDASPZPJDXCS-UHFFFAOYSA-N 1 0 426.477 -0.004 1 0 IBAFRO NNc1[nH+]cnc2c1ncn2CCCCCOC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000026723647 563035780 /nfs/dbraw/zinc/03/57/80/563035780.db2.gz WEVUQUIDLPEKKV-NSHDSACASA-N 1 0 436.477 -0.275 1 0 IBAFRO O=C(COc1ccccc1OC[C@@H](O)C[NH2+]CCNC(=O)Cc1ccccc1)NCCO ZINC000027108001 563039976 /nfs/dbraw/zinc/03/99/76/563039976.db2.gz NJKJMGDTZFOVBV-IBGZPJMESA-N 1 0 445.516 -0.138 1 0 IBAFRO O=C(COc1ccccc1OC[C@H](O)C[NH2+]CCNC(=O)Cc1ccccc1)NCCO ZINC000027108004 563040001 /nfs/dbraw/zinc/04/00/01/563040001.db2.gz NJKJMGDTZFOVBV-LJQANCHMSA-N 1 0 445.516 -0.138 1 0 IBAFRO CCCCS(=O)(=O)N[C@H]1CCCN(CC(=O)N[C@H]2CCC[C@@H](C(N)=[NH2+])[C@@H]2O)C1=O ZINC000027520116 563042670 /nfs/dbraw/zinc/04/26/70/563042670.db2.gz HCCOVNMWPQQJTR-HOSILWTGSA-N 1 0 431.559 -0.721 1 0 IBAFRO CCCCS(=O)(=O)N[C@H]1CCCN(CC(=O)N[C@H]2CCC[C@H](C(N)=[NH2+])[C@@H]2O)C1=O ZINC000027520118 563042667 /nfs/dbraw/zinc/04/26/67/563042667.db2.gz HCCOVNMWPQQJTR-YXWQFLTLSA-N 1 0 431.559 -0.721 1 0 IBAFRO NC(=[NH2+])[C@@H]1CCC[C@H](NC(=O)CN2CCC[C@H](NC(=O)Cc3ccccc3)C2=O)[C@@H]1O ZINC000027521807 563042726 /nfs/dbraw/zinc/04/27/26/563042726.db2.gz BKVLBBMLAVIGDR-NHAYFPRASA-N 1 0 429.521 -0.082 1 0 IBAFRO NC(=[NH2+])[C@H]1CCC[C@H](NC(=O)CN2CCC[C@H](NC(=O)Cc3ccccc3)C2=O)[C@@H]1O ZINC000027521810 563042807 /nfs/dbraw/zinc/04/28/07/563042807.db2.gz BKVLBBMLAVIGDR-OGNFBWPZSA-N 1 0 429.521 -0.082 1 0 IBAFRO C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NC[P@@](=O)([O-])CCCC[NH2+]CCCC[NH3+] ZINC000027560783 563044196 /nfs/dbraw/zinc/04/41/96/563044196.db2.gz SHDDZPDYQMXOFC-KBPBESRZSA-N 1 0 437.478 -0.864 1 0 IBAFRO Cn1cc(NC=O)nc1C(=O)NCCCC(=O)Nc1cn(C)c(C(=O)NCC[NH+](C)C)n1 ZINC000027883048 563047879 /nfs/dbraw/zinc/04/78/79/563047879.db2.gz LSEADZZWTGXNKC-UHFFFAOYSA-N 1 0 447.500 -0.838 1 0 IBAFRO NS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CC[C@@H]([C@H]([NH3+])C(=O)N3CCCC3)C2)cc1 ZINC000027982990 563048611 /nfs/dbraw/zinc/04/86/11/563048611.db2.gz AOHMCYUGHQMVEI-IOASZLSFSA-N 1 0 430.552 -0.269 1 0 IBAFRO NS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CC[C@@H]([C@H]([NH3+])C(=O)N3CCCC3)C2)cc1 ZINC000027992274 563049000 /nfs/dbraw/zinc/04/90/00/563049000.db2.gz AOHMCYUGHQMVEI-WWGRRREGSA-N 1 0 430.552 -0.269 1 0 IBAFRO NS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H]([NH3+])C(=O)N3CCCC3)C2)cc1 ZINC000027995516 563049075 /nfs/dbraw/zinc/04/90/75/563049075.db2.gz AOHMCYUGHQMVEI-XEZPLFJOSA-N 1 0 430.552 -0.269 1 0 IBAFRO NC(=O)CNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000028092847 563050391 /nfs/dbraw/zinc/05/03/91/563050391.db2.gz NGLGXRGISFHUSS-IRXDYDNUSA-N 1 0 433.509 -0.079 1 0 IBAFRO CC(=O)N1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc(C)c2)CC1 ZINC000028643102 563060588 /nfs/dbraw/zinc/06/05/88/563060588.db2.gz GAEQLCXDGDWUFI-KRWDZBQOSA-N 1 0 438.554 -0.404 1 0 IBAFRO CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O ZINC000028765957 563064040 /nfs/dbraw/zinc/06/40/40/563064040.db2.gz LPTASIIAJAYUQL-HLNWXESRSA-N 1 0 444.536 -0.483 1 0 IBAFRO CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@H]1O ZINC000028765959 563064120 /nfs/dbraw/zinc/06/41/20/563064120.db2.gz LPTASIIAJAYUQL-DMUMMCEESA-N 1 0 444.536 -0.483 1 0 IBAFRO O=C(CN1CCC[NH2+]CCNCCC[NH2+]CC1)N[C@@H](COCc1ccccc1)C(=O)[O-] ZINC000029042880 563072230 /nfs/dbraw/zinc/07/22/30/563072230.db2.gz XMRGCTVLAMYTQZ-FQEVSTJZSA-N 1 0 435.569 -0.363 1 0 IBAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCO ZINC000029049636 563072933 /nfs/dbraw/zinc/07/29/33/563072933.db2.gz DIWFRSVKCUFJOS-MRXNPFEDSA-N 1 0 433.513 -0.327 1 0 IBAFRO O=C1[C@H]2[C@H]3CS(=O)(=O)C[C@H]3[C@H]2C(=O)N1CCCC[NH+]1CCN(c2ncccn2)CC1 ZINC000029203942 563076361 /nfs/dbraw/zinc/07/63/61/563076361.db2.gz YWRBMZXOSNSKMB-WNKDZCFJSA-N 1 0 433.534 -0.346 1 0 IBAFRO Cn1c2ncn(CCCCOc3ccc4c(c3)[n+](=O)nc(N)n4O)c2c(=O)n(C)c1=O ZINC000031861630 563083624 /nfs/dbraw/zinc/08/36/24/563083624.db2.gz BCALPVMODBXBNY-UHFFFAOYSA-N 1 0 429.417 -0.623 1 0 IBAFRO Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NC(=O)CCC[NH3+])cc1 ZINC000034207610 563085862 /nfs/dbraw/zinc/08/58/62/563085862.db2.gz LNPNMMPHTGLHGR-LDADJPATSA-N 1 0 434.525 -0.904 1 0 IBAFRO NC(=[NH2+])c1ccc(C[C@H](NC(=O)CNS(=O)(=O)c2ccc(C(N)=[NH2+])cc2)C(=O)[O-])cc1 ZINC000034208274 563085848 /nfs/dbraw/zinc/08/58/48/563085848.db2.gz MREBMJAXNFLJHN-HNNXBMFYSA-N 1 0 446.489 -0.655 1 0 IBAFRO CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cc(OC)ccc2OC)[C@H](O)[C@@H]1[NH3+] ZINC000034241802 563085928 /nfs/dbraw/zinc/08/59/28/563085928.db2.gz PTCLKLDVQJGNJS-NCLAMWEWSA-N 1 0 443.464 -0.213 1 0 IBAFRO CCN(C(=O)CN(C)C(N)=[NH2+])[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000034518616 563086395 /nfs/dbraw/zinc/08/63/95/563086395.db2.gz KTHGADKYCKJNDK-WCBMZHEXSA-N 1 0 437.569 -0.324 1 0 IBAFRO NC(=[NH2+])[C@H]1CCC[C@H](NC(=O)CN2CCC[C@H](NC(=O)Cc3ccccc3)C2=O)[C@H]1O ZINC000036107650 563091105 /nfs/dbraw/zinc/09/11/05/563091105.db2.gz BKVLBBMLAVIGDR-BOSXTWCSSA-N 1 0 429.521 -0.082 1 0 IBAFRO NC(=[NH2+])[C@@H]1CCC[C@H](NC(=O)CN2CCC[C@H](NC(=O)Cc3ccccc3)C2=O)[C@H]1O ZINC000036107651 563091071 /nfs/dbraw/zinc/09/10/71/563091071.db2.gz BKVLBBMLAVIGDR-YLAKUSLOSA-N 1 0 429.521 -0.082 1 0 IBAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]3O5 ZINC000042878694 563115924 /nfs/dbraw/zinc/11/59/24/563115924.db2.gz ODKXLSXYVBVRMS-MCWSRFJCSA-N 1 0 447.484 -0.978 1 0 IBAFRO Cc1cn(C[C@H]2C[C@H](NC(=O)[C@H]([NH3+])Cc3c[nH]c4ccccc34)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000045288223 563128594 /nfs/dbraw/zinc/12/85/94/563128594.db2.gz YICOHYLZMKIUST-SKWUIDRYSA-N 1 0 441.488 -0.469 1 0 IBAFRO Cc1cn(C[C@H]2C[C@H](NC(=O)[C@@H]([NH3+])Cc3c[nH]c4ccccc34)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000045288227 563128568 /nfs/dbraw/zinc/12/85/68/563128568.db2.gz YICOHYLZMKIUST-TWKWOARYSA-N 1 0 441.488 -0.469 1 0 IBAFRO COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C ZINC000045289520 563128636 /nfs/dbraw/zinc/12/86/36/563128636.db2.gz YOJXHVFYJOGZLE-STQMWFEESA-N 1 0 425.490 -0.233 1 0 IBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)c1ccccc1S(=O)(=O)C1CC[NH2+]CC1)C(=O)[O-] ZINC000049034485 563136104 /nfs/dbraw/zinc/13/61/04/563136104.db2.gz DFTAKQRUGXLOTA-AWEZNQCLSA-N 1 0 425.511 -0.341 1 0 IBAFRO CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CNCC[NH3+] ZINC000049762833 563139358 /nfs/dbraw/zinc/13/93/58/563139358.db2.gz BMSJOKJCAHVVGH-HHSYRVNQSA-N 1 0 446.500 -0.188 1 0 IBAFRO CCCCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1 ZINC000058547936 563144352 /nfs/dbraw/zinc/14/43/52/563144352.db2.gz JJDWTONQZGCGTK-SOMVJDTLSA-N 1 0 434.599 -0.077 1 0 IBAFRO NC(=[NH2+])c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(NC(=O)CO)c3)C2=O)cc1 ZINC000068208985 563161317 /nfs/dbraw/zinc/16/13/17/563161317.db2.gz XQGYWEMCROJPSF-QZTJIDSGSA-N 1 0 441.444 -0.367 1 0 IBAFRO O=C(c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1)N1CC[NH2+]CC1 ZINC000084726712 563178200 /nfs/dbraw/zinc/17/82/00/563178200.db2.gz OBAOIJNBIMXIEV-RBRWEJTLSA-N 1 0 444.484 -0.422 1 0 IBAFRO CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000084731694 563178623 /nfs/dbraw/zinc/17/86/23/563178623.db2.gz CBIMKUVUNLKQNS-ULQDDVLXSA-N 1 0 433.557 -0.679 1 0 IBAFRO COc1cc2c(cc1O)CCC(C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](O)[C@@H]3C[NH2+]C[C@@]1(O)O3)=C2 ZINC000085595411 291306426 /nfs/dbraw/zinc/30/64/26/291306426.db2.gz SWQHZAOVIOEYKG-WXRGLTTHSA-N 1 0 435.429 -0.375 1 0 biogenic,in-vitro IBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000095558658 563181777 /nfs/dbraw/zinc/18/17/77/563181777.db2.gz LYCUCYTVCPNYOJ-IRXDYDNUSA-N 1 0 425.493 -0.344 1 0 IBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)C=Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000095560671 563182270 /nfs/dbraw/zinc/18/22/70/563182270.db2.gz SSXJRSATGCHRKV-AFYXXPPBSA-N 1 0 440.508 -0.616 1 0 IBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)c1ccncc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000095561021 563182350 /nfs/dbraw/zinc/18/23/50/563182350.db2.gz KJQLFWFSUWLKIQ-IRXDYDNUSA-N 1 0 425.493 -0.344 1 0 IBAFRO CCN(CC)C(=O)N[C@@]1([C@H](C)O)[C@@H]([NH3+])[C@H](Nc2cccc(F)c2)[C@](O)(CO)[C@]1(C)O ZINC000095590043 563189806 /nfs/dbraw/zinc/18/98/06/563189806.db2.gz KIMUVDDMIBYANO-QRIIJPHXSA-N 1 0 428.505 -0.408 1 0 IBAFRO O=C(/C=C\c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)OC[C@@H]1CC[N@@H+]2CCC[C@@H]12 ZINC000095919032 291308273 /nfs/dbraw/zinc/30/82/73/291308273.db2.gz VRWXOVDCMDXQDO-DIUXEDLHSA-N 1 0 449.500 -0.094 1 0 biogenic,in-vitro IBAFRO NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](N)CNS(=O)(=O)Cc2ccccc2)cc1 ZINC000096168447 563195330 /nfs/dbraw/zinc/19/53/30/563195330.db2.gz GQVFTAXOXBLSOQ-KRWDZBQOSA-N 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