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+])COC(=O)N(CCCC[NH3+])CC(=O)N[C@H](CCCC[NH3+])COC(N)=O ZINC000003916250 562929803 /nfs/dbraw/zinc/92/98/03/562929803.db2.gz OJXGMLMPEHSZDQ-JKSUJKDBSA-N 4 0 489.622 -1.536 1 0 JAAFRP NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1 ZINC000003929530 562930135 /nfs/dbraw/zinc/93/01/35/562930135.db2.gz BBHOTQOVSMZDLJ-MNOVXSKESA-N 3 0 454.561 -2.219 1 0 JAAFRP [NH3+]C[C@@H]1O[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O ZINC000008035336 562938791 /nfs/dbraw/zinc/93/87/91/562938791.db2.gz NLVFBUXFDBBNBW-QZAAMAGHSA-N 5 0 467.520 -6.296 1 0 JAAFRP CC[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O ZINC000008214388 562938937 /nfs/dbraw/zinc/93/89/37/562938937.db2.gz KOBHYGXJFZRQFP-XCDMLRLSSA-N 5 0 461.560 -3.461 1 0 in-man JAAFRP [NH3+]C[C@H]1O[C@@H](O[C@@H](C[NH+]2CCCCC2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000013440785 562963138 /nfs/dbraw/zinc/96/31/38/562963138.db2.gz XJMPBSZTCFDASI-YBKIVMFTSA-N 2 0 456.496 -2.539 1 0 JAAFRP CCCCC[NH2+]C[C@H](O[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 ZINC000013440787 562963171 /nfs/dbraw/zinc/96/31/71/562963171.db2.gz UXNOWLDFIQZJQY-YBKIVMFTSA-N 2 0 458.512 -2.245 1 0 JAAFRP NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN[C@@H](CCCNC(N)=[NH2+])C1=O)C(=O)c1nccs1 ZINC000013487892 562967968 /nfs/dbraw/zinc/96/79/68/562967968.db2.gz AWIQGIMATAEJMQ-STQMWFEESA-N 2 0 480.599 -1.862 1 0 JAAFRP NC(=[NH2+])NCCC[C@H](NC(=O)CN1C=CN[C@@H](CCCNC(N)=[NH2+])C1=O)C(=O)c1nccs1 ZINC000013487893 562968020 /nfs/dbraw/zinc/96/80/20/562968020.db2.gz OTQBZAYKOVUXSV-STQMWFEESA-N 2 0 478.583 -1.391 1 0 JAAFRP NC(=[NH2+])NCCC[C@H](NC(=O)CN1CC(=O)N[C@@H](CCCNC(N)=[NH2+])C1=O)C(=O)c1nccs1 ZINC000013487894 562968026 /nfs/dbraw/zinc/96/80/26/562968026.db2.gz UIIAELWWMHGQNR-RYUDHWBXSA-N 2 0 494.582 -2.336 1 0 JAAFRP NC(=[NH2+])NCCC[C@H](NC(=O)CN1CC(=O)N[C@H](CCCNC(N)=[NH2+])C1=O)C(=O)c1nccs1 ZINC000013487895 562968006 /nfs/dbraw/zinc/96/80/06/562968006.db2.gz UIIAELWWMHGQNR-NWDGAFQWSA-N 2 0 494.582 -2.336 1 0 JAAFRP CO[P@@](=O)(CNC(=O)[C@H](C)NC(=O)CC[C@H]([NH3+])C(=O)[O-])NCCC[NH2+]CCCC[NH3+] ZINC000013606590 562978822 /nfs/dbraw/zinc/97/88/22/562978822.db2.gz FPNATJMUGNUIJV-HBOFSXGPSA-N 2 0 452.493 -1.095 1 0 JAAFRP NC(=[NH2+])CCNC(=O)[C@H]1C[C@H](NC(=O)[C@H]2C[C@H](NC(=O)[C@H]3C[C@H](NC=O)C[NH2+]3)C[NH2+]2)C[NH2+]1 ZINC000013648947 562980930 /nfs/dbraw/zinc/98/09/30/562980930.db2.gz FYLBIIVSSUOZKD-PKCACUDHSA-N 4 0 451.532 -4.401 1 0 JAAFRP NC(=[NH2+])CCNC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H]2C[C@@H](NC(=O)[C@@H]3C[C@@H](NC=O)C[NH2+]3)C[NH2+]2)C[NH2+]1 ZINC000013648949 562980940 /nfs/dbraw/zinc/98/09/40/562980940.db2.gz FYLBIIVSSUOZKD-JNWWKETESA-N 4 0 451.532 -4.401 1 0 JAAFRP NC(=[NH2+])NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])C[C@@H]2NC(N)=[NH2+])[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1O ZINC000014949038 563006948 /nfs/dbraw/zinc/00/69/48/563006948.db2.gz BNWODYWXZNMCKX-HKEUSBCWSA-N 4 0 490.526 -7.018 1 0 JAAFRP O=C(CCCC(=O)N1CCC[NH2+]CCNCCC[NH2+]CC1)N1CCC[NH2+]CCNCCC[NH2+]CC1 ZINC000026473025 563028015 /nfs/dbraw/zinc/02/80/15/563028015.db2.gz SQFVERAZRGKDRW-UHFFFAOYSA-N 4 0 496.745 -1.061 1 0 JAAFRP COC(=O)N[C@H](CC1CCN(C(N)=[NH2+])CC1)C(=O)NCC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O ZINC000027854053 563051968 /nfs/dbraw/zinc/05/19/68/563051968.db2.gz UNUKBAHHIYWIIX-WOSRLPQWSA-N 2 0 469.547 -2.385 1 0 JAAFRP NC(=[NH2+])NCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CC(=O)Nc2cccc(C(N)=[NH2+])c2)NC1=O ZINC000028123932 563056922 /nfs/dbraw/zinc/05/69/22/563056922.db2.gz CZBJLAPDTYLGBJ-HOTGVXAUSA-N 2 0 487.565 -1.168 1 0 JAAFRP [NH3+]C[C@H]1O[C@@H](O[C@@H](C[NH2+]Cc2cccnc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028224896 563057994 /nfs/dbraw/zinc/05/79/94/563057994.db2.gz JHZKBYIQMYIIEM-ZISSTWMGSA-N 2 0 479.490 -2.840 1 0 JAAFRP [NH3+]C[C@H]1O[C@@H](O[C@@H](C[NH2+]CCCn2ccnc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028225736 563058108 /nfs/dbraw/zinc/05/81/08/563058108.db2.gz FAIXRDJFKFBZMO-ZISSTWMGSA-N 2 0 496.521 -3.148 1 0 JAAFRP CN1CCC[C@@H]1C[NH2+]C[C@H](O[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 ZINC000028225885 563058079 /nfs/dbraw/zinc/05/80/79/563058079.db2.gz SZPGUEKZKKMDDE-DOLTVHSWSA-N 2 0 485.538 -3.341 1 0 JAAFRP CN1CCC[C@H]1C[NH2+]C[C@H](O[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 ZINC000028225889 563058092 /nfs/dbraw/zinc/05/80/92/563058092.db2.gz SZPGUEKZKKMDDE-JFJWUTIJSA-N 2 0 485.538 -3.341 1 0 JAAFRP C[N@@H+](Cc1ccccc1)C[C@H](O[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 ZINC000028226318 563058102 /nfs/dbraw/zinc/05/81/02/563058102.db2.gz WDTZOQCCRMBASU-UDHQNBHYSA-N 2 0 492.529 -1.892 1 0 JAAFRP [NH3+]C[C@H]1O[C@@H](O[C@@H](C[NH2+]CCc2ccccc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028226404 563058126 /nfs/dbraw/zinc/05/81/26/563058126.db2.gz NZRGWJFAVCBWFI-UDHQNBHYSA-N 2 0 492.529 -2.192 1 0 JAAFRP [NH3+]C[C@H]1O[C@@H](O[C@@H](C[NH2+]CCc2ccncc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028227082 563058130 /nfs/dbraw/zinc/05/81/30/563058130.db2.gz PDXOSNLVVWZMSE-XKXSSWDPSA-N 2 0 493.517 -2.797 1 0 JAAFRP [NH3+]C[C@H]1O[C@@H](O[C@@H](C[NH2+]Cc2ccncc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028227885 563058085 /nfs/dbraw/zinc/05/80/85/563058085.db2.gz HVKJKHMEQLDRJG-ZISSTWMGSA-N 2 0 479.490 -2.840 1 0 JAAFRP [NH3+]C[C@H]1O[C@@H](O[C@@H](C[NH2+]Cc2cccs2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028228133 563058190 /nfs/dbraw/zinc/05/81/90/563058190.db2.gz FLSMTVGCSPZCLA-YBKIVMFTSA-N 2 0 484.531 -2.173 1 0 JAAFRP C[N@@H+]1CCC[C@@H]1CC[NH2+]C[C@H](O[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 ZINC000028228187 563058234 /nfs/dbraw/zinc/05/82/34/563058234.db2.gz IBPFPXLLJNGLOK-XIVCGUKLSA-N 3 0 499.565 -2.951 1 0 JAAFRP C[N@@H+]1CCC[C@H]1CC[NH2+]C[C@H](O[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 ZINC000028228191 563058203 /nfs/dbraw/zinc/05/82/03/563058203.db2.gz IBPFPXLLJNGLOK-JXXBCFFMSA-N 3 0 499.565 -2.951 1 0 JAAFRP [NH3+]C[C@H]1O[C@@H](O[C@@H](C[NH2+]C[C@@H]2CCCO2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028229056 563058213 /nfs/dbraw/zinc/05/82/13/563058213.db2.gz ZUQZWWPTVBLJHX-RXDMEJJXSA-N 2 0 472.495 -3.256 1 0 JAAFRP [NH3+]C[C@H]1O[C@@H](O[C@@H](C[NH2+]C[C@H]2CCCO2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028229059 563058157 /nfs/dbraw/zinc/05/81/57/563058157.db2.gz ZUQZWWPTVBLJHX-VPIYNOPASA-N 2 0 472.495 -3.256 1 0 JAAFRP NC(=[NH2+])NCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CC(=O)Nc2cccc(C(N)=[NH2+])c2)NC1=O ZINC000028331761 563059612 /nfs/dbraw/zinc/05/96/12/563059612.db2.gz JXAFVCMYZWYOBR-KBPBESRZSA-N 2 0 459.511 -1.948 1 0 JAAFRP CN(CCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CC(=O)Nc2cccc(C(N)=[NH2+])c2)NC1=O)C(N)=[NH2+] ZINC000028335828 563059926 /nfs/dbraw/zinc/05/99/26/563059926.db2.gz GOEOXPFKEHMXCH-HOTGVXAUSA-N 2 0 487.565 -1.216 1 0 JAAFRP NC(=[NH2+])c1cccc(NC(=O)C[C@@H]2NC(=O)[C@H](CCCCNC(=O)CN3CC[NH+]=C3N)NC2=O)c1 ZINC000028340079 563060290 /nfs/dbraw/zinc/06/02/90/563060290.db2.gz ODGAXEZCSXEHQU-HOTGVXAUSA-N 2 0 485.549 -1.801 1 0 JAAFRP NC(=[NH2+])NCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CC(=O)Nc2cccc(C(N)=[NH2+])c2)NC1=O ZINC000028345316 563060714 /nfs/dbraw/zinc/06/07/14/563060714.db2.gz BOWVXWXNKIXJFL-GJZGRUSLSA-N 2 0 473.538 -1.558 1 0 JAAFRP [NH3+]CCNC(=O)O[C@H]1[C@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]([NH3+])C[C@@H](NC(=O)[C@@H](O)CC[NH3+])[C@@H]1O ZINC000028604445 563071633 /nfs/dbraw/zinc/07/16/33/563071633.db2.gz JUGGDHZVYUXYJI-QKPVFSBNSA-N 5 0 477.563 -4.497 1 0 JAAFRP [NH3+]CCNC(=O)O[C@H]1[C@H](NC(=O)[C@@H](O)CC[NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]1O ZINC000028604446 563071673 /nfs/dbraw/zinc/07/16/73/563071673.db2.gz GVOYJSVPXGJIBK-KVBOSYRSSA-N 5 0 477.563 -4.497 1 0 JAAFRP [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CNC(=O)Cc3cccc4ccccc43)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O ZINC000028655047 563074320 /nfs/dbraw/zinc/07/43/20/563074320.db2.gz TVZDWAQKRUCNJF-ZLXMSGINSA-N 3 0 490.557 -2.562 1 0 JAAFRP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000038382284 563134105 /nfs/dbraw/zinc/13/41/05/563134105.db2.gz INXWADWANGLMPJ-JYJNAYRXSA-N 2 0 477.570 -1.863 1 0 JAAFRP NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(C[NH3+])cc2)cc1 ZINC000038461443 563134664 /nfs/dbraw/zinc/13/46/64/563134664.db2.gz XTINWPDNJKDTDS-GOSISDBHSA-N 2 0 476.559 -1.358 1 0 JAAFRP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000039831354 563136925 /nfs/dbraw/zinc/13/69/25/563136925.db2.gz PVSNBTCXCQIXSE-JYJNAYRXSA-N 2 0 477.570 -1.863 1 0 JAAFRP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000039831383 563136927 /nfs/dbraw/zinc/13/69/27/563136927.db2.gz HJVGMOYJDDXLMI-AVGNSLFASA-N 3 0 458.568 -2.977 1 0 JAAFRP [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@H](NC(=O)OCc3ccccc3)C[C@H]([NH3+])[C@H](O)[C@@H]2O)[C@H]([NH3+])[C@H](O)[C@@H]1O ZINC000040498391 563144733 /nfs/dbraw/zinc/14/47/33/563144733.db2.gz XJXCTJBDUJBJIP-SEWPGQFVSA-N 3 0 456.496 -3.148 1 0 JAAFRP NS(=O)(=O)c1ccc(Nc2nc(N3C[C@H]([NH3+])C[C@H]([NH3+])C3)nc(N3C[C@H]([NH3+])C[C@H]([NH3+])C3)n2)cc1 ZINC000040575473 563146381 /nfs/dbraw/zinc/14/63/81/563146381.db2.gz FHOFEBNMHHNGHJ-KPWCQOOUSA-N 4 0 477.599 -2.008 1 0 JAAFRP C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@H]4OCO[C@@H]4[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O ZINC000042889818 563163493 /nfs/dbraw/zinc/16/34/93/563163493.db2.gz FXDKNQSWVYILDX-JRNXRQJMSA-N 5 0 493.558 -5.015 1 0 JAAFRP C[C@@H]1C[C@H]([NH+](C)C)[C@H](O)[C@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@@H]3C[C@H](C[NH3+])[C@H](O)C[C@@H]3[NH3+])[C@@H]2O)O1 ZINC000043365811 563169688 /nfs/dbraw/zinc/16/96/88/563169688.db2.gz SSCVBAYPFFLEGB-HMJKJUBGSA-N 5 0 461.604 -2.973 1 0 JAAFRP [NH3+]CCCNC(=O)O[C@H]1[C@H](NC(=O)[C@@H](O)CC[NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]1O ZINC000043544074 563170366 /nfs/dbraw/zinc/17/03/66/563170366.db2.gz NAINRMFQHQDDCF-ONGSVRAVSA-N 5 0 491.590 -4.107 1 0 JAAFRP C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]([NH3+])C[C@@H]([NH3+])[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1[NH3+] ZINC000043574771 563170578 /nfs/dbraw/zinc/17/05/78/563170578.db2.gz QUBVQQLFSSEANC-XZXNRAMPSA-N 5 0 467.520 -6.297 1 0 JAAFRP [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@@H]3C[C@H]([NH3+])[C@H](O)[C@H](CO)O3)[C@@H]2O)[C@H]([NH3+])[C@H](O)[C@@H]1O ZINC000043938731 563171417 /nfs/dbraw/zinc/17/14/17/563171417.db2.gz HKKALIHVOBTUJH-KDKBLWONSA-N 5 0 467.520 -6.296 1 0 JAAFRP [NH3+]CCCNC(=O)O[C@H]1[C@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]([NH3+])C[C@@H](NC(=O)[C@@H](O)CC[NH3+])[C@@H]1O ZINC000044031636 563171544 /nfs/dbraw/zinc/17/15/44/563171544.db2.gz NRMOIGDSGJBCPB-AYSYGFFFSA-N 5 0 491.590 -4.107 1 0 JAAFRP [NH3+][C@H](Cc1ccccc1)C(=O)NC[C@@H]1O[C@@H](O[C@@H]2[C@H]([NH3+])C[C@@H]([NH3+])[C@@H](O)[C@@H]2O)[C@@H]([NH3+])[C@@H](O)[C@@H]1O ZINC000044220975 563171951 /nfs/dbraw/zinc/17/19/51/563171951.db2.gz HJVGGFQOQZUCCZ-XOUJGNBMSA-N 4 0 469.539 -4.388 1 0 JAAFRP [NH3+]CCCC[C@H]([NH3+])C(=O)NCCN[C@H]1[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+] ZINC000044417350 563172697 /nfs/dbraw/zinc/17/26/97/563172697.db2.gz LVLUYRFLYBCQAL-ZAIPXKCLSA-N 6 0 492.622 -5.946 1 0 JAAFRP CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000045337491 563190487 /nfs/dbraw/zinc/19/04/87/563190487.db2.gz HOJLRXBSWMTLIM-QXKUPLGCSA-N 3 0 485.634 -2.288 1 0 JAAFRP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000045356423 563192433 /nfs/dbraw/zinc/19/24/33/563192433.db2.gz JHUQDPOBENJMOQ-ULQDDVLXSA-N 2 0 489.581 -1.637 1 0 JAAFRP C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000049067217 563200757 /nfs/dbraw/zinc/20/07/57/563200757.db2.gz SYMOYSCFZYAWFM-XQLPTFJDSA-N 2 0 470.575 -2.229 1 0 JAAFRP C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000049068044 563200900 /nfs/dbraw/zinc/20/09/00/563200900.db2.gz SYMOYSCFZYAWFM-XGUBFFRZSA-N 2 0 470.575 -2.229 1 0 JAAFRP C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000049071093 563201321 /nfs/dbraw/zinc/20/13/21/563201321.db2.gz SYMOYSCFZYAWFM-QPSCCSFWSA-N 2 0 470.575 -2.229 1 0 JAAFRP NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000049111019 563202279 /nfs/dbraw/zinc/20/22/79/563202279.db2.gz CKFCCXJQYNXYHI-QAETUUGQSA-N 2 0 496.613 -1.743 1 0 in-vivo JAAFRP C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000049111875 563202354 /nfs/dbraw/zinc/20/23/54/563202354.db2.gz SYMOYSCFZYAWFM-AJNGGQMLSA-N 2 0 470.575 -2.229 1 0 JAAFRP [NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](OCc3ccc4ccccc4c3)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O ZINC000049678395 563203108 /nfs/dbraw/zinc/20/31/08/563203108.db2.gz BQLXCQDGQHLUEQ-JBWIVTRYSA-N 4 0 462.547 -1.738 1 0 JAAFRP [NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O ZINC000049679186 563203098 /nfs/dbraw/zinc/20/30/98/563203098.db2.gz FBOACZNRJZBGIO-JBWIVTRYSA-N 4 0 462.547 -1.738 1 0 JAAFRP [NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccc4ccccc4c3)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O ZINC000049694499 563203217 /nfs/dbraw/zinc/20/32/17/563203217.db2.gz VGUAZADYXAHWPX-ZQYDOSOMSA-N 4 0 462.547 -1.738 1 0 JAAFRP [NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1OCc1ccc2ccccc2c1 ZINC000049745282 563203302 /nfs/dbraw/zinc/20/33/02/563203302.db2.gz GVXOGCAMDSPAJD-JBWIVTRYSA-N 4 0 462.547 -1.738 1 0 JAAFRP [NH3+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)O1 ZINC000049762541 563203401 /nfs/dbraw/zinc/20/34/01/563203401.db2.gz JGIFYQVVBNJQTR-TVQLLCECSA-N 4 0 452.505 -5.233 1 0 JAAFRP [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)CC[C@@H]1[NH3+] ZINC000049762544 563203399 /nfs/dbraw/zinc/20/33/99/563203399.db2.gz CHZWYBNRYXDMAS-GWEFQEPQSA-N 4 0 452.505 -5.233 1 0 JAAFRP NC(=[NH2+])Nc1ccc(O[C@@H]2C[C@H](Oc3ccc(NC(N)=[NH2+])cn3)[C@@H](NC(N)=[NH2+])C[C@H]2NC(N)=[NH2+])nc1 ZINC000052565365 563204801 /nfs/dbraw/zinc/20/48/01/563204801.db2.gz KGMFYIUOGBXZQI-KPWCQOOUSA-N 4 0 498.556 -1.221 1 0 JAAFRP NC(=[NH2+])Nc1cccnc1O[C@@H]1C[C@H](Oc2ncccc2NC(N)=[NH2+])[C@@H](NC(N)=[NH2+])C[C@H]1NC(N)=[NH2+] ZINC000052565367 563204805 /nfs/dbraw/zinc/20/48/05/563204805.db2.gz YYHBFIAVGLDORR-KPWCQOOUSA-N 4 0 498.556 -1.221 1 0 JAAFRP NC(=[NH2+])Nc1cnccc1O[C@@H]1C[C@H](Oc2ccncc2NC(N)=[NH2+])[C@@H](NC(N)=[NH2+])C[C@H]1NC(N)=[NH2+] ZINC000052565369 563204793 /nfs/dbraw/zinc/20/47/93/563204793.db2.gz YULSCCMKOVQTRM-DICSFEIXSA-N 4 0 498.556 -1.221 1 0 JAAFRP COC(=O)N[C@H](CC1CCN(C(N)=[NH2+])CC1)C(=O)NCC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@H]1O ZINC000140911098 581096642 /nfs/dbraw/zinc/09/66/42/581096642.db2.gz UNUKBAHHIYWIIX-ZENOOKHLSA-N 2 0 469.547 -2.385 1 0 JAAFRP