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)CCNS(=O)(=O)c1ccc(N2CCN(C(=O)C[NH+]3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000487993964 1068031852 /nfs/dbraw/zinc/03/18/52/1068031852.db2.gz CNBDHVVNPZMDDR-UHFFFAOYSA-N 2 0 468.580 0.179 20 5 JCBDRP C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCN(C(=O)C[NH+]3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000488012157 1068041994 /nfs/dbraw/zinc/04/19/94/1068041994.db2.gz XCVYEGVZHQBLGU-UHFFFAOYSA-N 2 0 482.607 0.569 20 5 JCBDRP O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000498521335 1068565897 /nfs/dbraw/zinc/56/58/97/1068565897.db2.gz FMSOAGIBDFZQMG-UHFFFAOYSA-N 2 0 476.559 0.987 20 5 JCBDRP O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000498530553 1068568293 /nfs/dbraw/zinc/56/82/93/1068568293.db2.gz WEXCRWVLCTYWOP-UHFFFAOYSA-N 2 0 452.471 0.914 20 5 JCBDRP O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NCCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000503624943 1068451486 /nfs/dbraw/zinc/45/14/86/1068451486.db2.gz FIIHVBTYFZOPNM-UHFFFAOYSA-N 2 0 476.559 0.987 20 5 JCBDRP CC[NH+](CC)CC(=O)N1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000505606213 1068758871 /nfs/dbraw/zinc/75/88/71/1068758871.db2.gz FAFXABDRNYRLHB-UHFFFAOYSA-N 2 0 470.596 0.425 20 5 JCBDRP C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCN(C(=O)C[NH+](C)C)CC2)c([N+](=O)[O-])c1 ZINC000506842789 1069351468 /nfs/dbraw/zinc/35/14/68/1069351468.db2.gz WVVIFMGKBAMPSK-UHFFFAOYSA-N 2 0 456.569 0.035 20 5 JCBDRP O=C(NCCC[NH+]1CCN(c2cc[nH+]cc2)CC1)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000522742105 1069688207 /nfs/dbraw/zinc/68/82/07/1069688207.db2.gz LDFYGKSHDSJCNA-UHFFFAOYSA-N 2 0 491.574 0.780 20 5 JCBDRP O=C(NCCC[NH+]1CCN(c2cc[nH+]cc2)CC1)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000523660554 1069786772 /nfs/dbraw/zinc/78/67/72/1069786772.db2.gz HOYNRAFSONCTMC-UHFFFAOYSA-N 2 0 491.574 0.780 20 5 JCBDRP O=C(NC[C@@H]1C[NH+]2CCC[C@@H]2CO1)c1ccc(C(=O)NC[C@@H]2C[N@@H+]3CCC[C@H]3CO2)c([N+](=O)[O-])c1 ZINC000727854147 1069696591 /nfs/dbraw/zinc/69/65/91/1069696591.db2.gz ZMSBFSRYUULJIV-IYWMVGAKSA-N 2 0 487.557 0.781 20 5 JCBDRP O=C(NC[C@@H]1C[NH+]2CCC[C@@H]2CO1)c1ccc(C(=O)NC[C@@H]2C[N@@H+]3CCC[C@@H]3CO2)c([N+](=O)[O-])c1 ZINC000727854148 1069696904 /nfs/dbraw/zinc/69/69/04/1069696904.db2.gz ZMSBFSRYUULJIV-UAFMIMERSA-N 2 0 487.557 0.781 20 5 JCBDRP O=C(NC[C@@H]1C[NH+]2CCC[C@@H]2CO1)c1ccc(C(=O)NC[C@H]2C[N@@H+]3CCC[C@H]3CO2)c([N+](=O)[O-])c1 ZINC000727854149 1069696645 /nfs/dbraw/zinc/69/66/45/1069696645.db2.gz ZMSBFSRYUULJIV-WCIQWLHISA-N 2 0 487.557 0.781 20 5 JCBDRP O=C(NC[C@@H]1C[NH+]2CCC[C@@H]2CO1)c1ccc(C(=O)NC[C@H]2C[N@@H+]3CCC[C@@H]3CO2)c([N+](=O)[O-])c1 ZINC000727854150 1069696524 /nfs/dbraw/zinc/69/65/24/1069696524.db2.gz ZMSBFSRYUULJIV-WTGUMLROSA-N 2 0 487.557 0.781 20 5 JCBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[C@@H]2[C@H](C[C@@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164746976 720816799 /nfs/dbraw/zinc/81/67/99/720816799.db2.gz ZSMHAJAMVVDZHH-CEXWTWQISA-N 2 0 468.566 0.765 20 5 JCBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[C@@H]2[C@@H](C[C@@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164746984 720816887 /nfs/dbraw/zinc/81/68/87/720816887.db2.gz ZSMHAJAMVVDZHH-GBESFXJTSA-N 2 0 468.566 0.765 20 5 JCBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164746991 720816664 /nfs/dbraw/zinc/81/66/64/720816664.db2.gz ZSMHAJAMVVDZHH-GUDVDZBRSA-N 2 0 468.566 0.765 20 5 JCBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164746996 720816614 /nfs/dbraw/zinc/81/66/14/720816614.db2.gz ZSMHAJAMVVDZHH-IPMKNSEASA-N 2 0 468.566 0.765 20 5 JCBDRP CC(C)[N@H+](C)Cc1cc(=O)n2c(n1)CN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CCC2 ZINC001164811802 720214527 /nfs/dbraw/zinc/21/45/27/720214527.db2.gz KEGVNWDSQFPBRO-UHFFFAOYSA-N 2 0 457.539 0.602 20 5 JCBDRP C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@@H]2CCN3c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])CC1 ZINC001164821038 720301894 /nfs/dbraw/zinc/30/18/94/720301894.db2.gz JGHDLBBBZXAXRK-MSOLQXFVSA-N 2 0 458.567 0.706 20 5 JCBDRP C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@H]2CCN3c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])CC1 ZINC001164821040 720302037 /nfs/dbraw/zinc/30/20/37/720302037.db2.gz JGHDLBBBZXAXRK-QZTJIDSGSA-N 2 0 458.567 0.706 20 5 JCBDRP C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@@H]2CCN3c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])CC1 ZINC001164821042 720301947 /nfs/dbraw/zinc/30/19/47/720301947.db2.gz JGHDLBBBZXAXRK-ROUUACIJSA-N 2 0 458.567 0.706 20 5 JCBDRP C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@H]2CCN3c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])CC1 ZINC001164821044 720302252 /nfs/dbraw/zinc/30/22/52/720302252.db2.gz JGHDLBBBZXAXRK-ZWKOTPCHSA-N 2 0 458.567 0.706 20 5 JCBDRP CN1CC[NH+](C[C@@H]2CCC[C@@]3(CCN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])C3)O2)CC1 ZINC001164892300 721391648 /nfs/dbraw/zinc/39/16/48/721391648.db2.gz SSZPSBGAYUEUMB-AVRDEDQJSA-N 2 0 460.583 0.560 20 5 JCBDRP CN1CC[NH+](C[C@H]2CCC[C@@]3(CCN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])C3)O2)CC1 ZINC001164892303 721391857 /nfs/dbraw/zinc/39/18/57/721391857.db2.gz SSZPSBGAYUEUMB-GCJKJVERSA-N 2 0 460.583 0.560 20 5 JCBDRP CN1CC[NH+](C[C@@H]2CCC[C@]3(CCN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])C3)O2)CC1 ZINC001164892307 721391818 /nfs/dbraw/zinc/39/18/18/721391818.db2.gz SSZPSBGAYUEUMB-PGRDOPGGSA-N 2 0 460.583 0.560 20 5 JCBDRP CN1CC[NH+](C[C@H]2CCC[C@]3(CCN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])C3)O2)CC1 ZINC001164892308 721391551 /nfs/dbraw/zinc/39/15/51/721391551.db2.gz SSZPSBGAYUEUMB-XMSQKQJNSA-N 2 0 460.583 0.560 20 5 JCBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[C@@H]2C[N@H+](Cc3cccnc3)CCO[C@H]2C1 ZINC001164986361 722105373 /nfs/dbraw/zinc/10/53/73/722105373.db2.gz YXDUPDNMOJJITI-MOPGFXCFSA-N 2 0 454.535 0.917 20 5 JCBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[C@H]2C[N@H+](Cc3cccnc3)CCO[C@H]2C1 ZINC001164986366 722105395 /nfs/dbraw/zinc/10/53/95/722105395.db2.gz YXDUPDNMOJJITI-OALUTQOASA-N 2 0 454.535 0.917 20 5 JCBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[C@H]2C[N@H+](Cc3cccnc3)CCO[C@@H]2C1 ZINC001164986371 722105270 /nfs/dbraw/zinc/10/52/70/722105270.db2.gz YXDUPDNMOJJITI-RBUKOAKNSA-N 2 0 454.535 0.917 20 5 JCBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[C@@H]2C[N@H+](Cc3cccnc3)CCO[C@@H]2C1 ZINC001164986373 722105213 /nfs/dbraw/zinc/10/52/13/722105213.db2.gz YXDUPDNMOJJITI-RTBURBONSA-N 2 0 454.535 0.917 20 5 JCBDRP [NH3+]CCOCCOCCOCCOCCOCCOCCOCC[NH2+][C@@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168983829 1069940015 /nfs/dbraw/zinc/94/00/15/1069940015.db2.gz LLARBDOULHPXKZ-FCHUYYIVSA-N 2 0 495.614 0.096 20 5 JCBDRP [NH3+]CCOCCOCCOCCOCCOCCOCCOCC[NH2+][C@@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168983830 1069940171 /nfs/dbraw/zinc/94/01/71/1069940171.db2.gz LLARBDOULHPXKZ-FGZHOGPDSA-N 2 0 495.614 0.096 20 5 JCBDRP [NH3+]CCOCCOCCOCCOCCOCCOCCOCC[NH2+][C@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168983831 1069940093 /nfs/dbraw/zinc/94/00/93/1069940093.db2.gz LLARBDOULHPXKZ-VXKWHMMOSA-N 2 0 495.614 0.096 20 5 JCBDRP [NH3+]CCOCCOCCOCCOCCOCCOCCOCC[NH2+][C@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168983832 1069940083 /nfs/dbraw/zinc/94/00/83/1069940083.db2.gz LLARBDOULHPXKZ-YADHBBJMSA-N 2 0 495.614 0.096 20 5 JCBDRP [NH3+]CCOCCOCCOCCOCCOCCOCC[NH2+][C@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168988106 1069940893 /nfs/dbraw/zinc/94/08/93/1069940893.db2.gz NVVGGOXBMWHFCH-PMACEKPBSA-N 2 0 451.561 0.080 20 5 JCBDRP [NH3+]CCOCCOCCOCCOCCOCCOCC[NH2+][C@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168988107 1069941840 /nfs/dbraw/zinc/94/18/40/1069941840.db2.gz NVVGGOXBMWHFCH-UXHICEINSA-N 2 0 451.561 0.080 20 5 JCBDRP [NH3+]CCOCCOCCOCCOCCOCCOCC[NH2+][C@@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168988108 1069941518 /nfs/dbraw/zinc/94/15/18/1069941518.db2.gz NVVGGOXBMWHFCH-VQTJNVASSA-N 2 0 451.561 0.080 20 5 JCBDRP [NH3+]CCOCCOCCOCCOCCOCCOCC[NH2+][C@@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168988109 1069941764 /nfs/dbraw/zinc/94/17/64/1069941764.db2.gz NVVGGOXBMWHFCH-WOJBJXKFSA-N 2 0 451.561 0.080 20 5 JCBDRP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])[NH2+][C@H]1CC[C@@H](C[N+](=O)[O-])C1)C(N)=O ZINC001169001030 1069939995 /nfs/dbraw/zinc/93/99/95/1069939995.db2.gz CKQWLDZSSJWAMP-BCYZHJNNSA-N 2 0 468.599 0.136 20 5 JCBDRP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])[NH2+][C@@H]1CC[C@@H](C[N+](=O)[O-])C1)C(N)=O ZINC001169001031 1069940210 /nfs/dbraw/zinc/94/02/10/1069940210.db2.gz CKQWLDZSSJWAMP-GFEQUFNTSA-N 2 0 468.599 0.136 20 5 JCBDRP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])[NH2+][C@@H]1CC[C@H](C[N+](=O)[O-])C1)C(N)=O ZINC001169001032 1069940663 /nfs/dbraw/zinc/94/06/63/1069940663.db2.gz CKQWLDZSSJWAMP-PJVZLEMVSA-N 2 0 468.599 0.136 20 5 JCBDRP CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])[NH2+][C@H]1CC[C@H](C[N+](=O)[O-])C1)C(N)=O ZINC001169001033 1069940921 /nfs/dbraw/zinc/94/09/21/1069940921.db2.gz CKQWLDZSSJWAMP-VMXHOPILSA-N 2 0 468.599 0.136 20 5 JCBDRP [NH3+][C@@H](CO)Cc1cncn1-c1cc2c(=O)oc(=O)c3c(Br)cc4c(=O)oc(=O)c1c4c23 ZINC001169073504 1069945119 /nfs/dbraw/zinc/94/51/19/1069945119.db2.gz JYUAXHZICHMPLQ-SSDOTTSWSA-N 2 0 486.234 0.459 20 5 JCBDRP CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1cc3c(cc1[N+](=O)[O-])C[NH2+]C3)c(N)nc2=O ZINC001169981458 1070016079 /nfs/dbraw/zinc/01/60/79/1070016079.db2.gz KJCKPXWRBJZLJG-INIZCTEOSA-N 2 0 486.489 0.176 20 5 JCBDRP C[NH+](C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2ncc([N+](=O)[O-])cc2C(N)=O)[C@H](O)OC(C)(C)C)C1 ZINC001170387771 1070084308 /nfs/dbraw/zinc/08/43/08/1070084308.db2.gz IBXUEYFRHJWWSE-BKVIYWJWSA-N 2 0 454.528 0.362 20 5 JCBDRP C[NH+](C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2ncc([N+](=O)[O-])cc2C(N)=O)[C@H](O)OC(C)(C)C)C1 ZINC001170387772 1070084154 /nfs/dbraw/zinc/08/41/54/1070084154.db2.gz IBXUEYFRHJWWSE-FPYLHDGTSA-N 2 0 454.528 0.362 20 5 JCBDRP C[NH+](C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2ncc([N+](=O)[O-])cc2C(N)=O)[C@@H](O)OC(C)(C)C)C1 ZINC001170387773 1070084058 /nfs/dbraw/zinc/08/40/58/1070084058.db2.gz IBXUEYFRHJWWSE-KNRYZFPESA-N 2 0 454.528 0.362 20 5 JCBDRP C[NH+](C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2ncc([N+](=O)[O-])cc2C(N)=O)[C@@H](O)OC(C)(C)C)C1 ZINC001170387774 1070084377 /nfs/dbraw/zinc/08/43/77/1070084377.db2.gz IBXUEYFRHJWWSE-RFKOELIFSA-N 2 0 454.528 0.362 20 5 JCBDRP COc1nc(N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)[NH+](C)C)CC[C@@H]2[NH3+])nc(C)c1[N+](=O)[O-] ZINC001170388267 1070084408 /nfs/dbraw/zinc/08/44/08/1070084408.db2.gz KOBMVPTXIJIULB-AELFRYFLSA-N 2 0 456.544 0.975 20 5 JCBDRP COc1nc(N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)[NH+](C)C)CC[C@@H]2[NH3+])nc(C)c1[N+](=O)[O-] ZINC001170388268 1070084201 /nfs/dbraw/zinc/08/42/01/1070084201.db2.gz KOBMVPTXIJIULB-DPSXKDBOSA-N 2 0 456.544 0.975 20 5 JCBDRP COc1nc(N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)[NH+](C)C)CC[C@@H]2[NH3+])nc(C)c1[N+](=O)[O-] ZINC001170388269 1070084339 /nfs/dbraw/zinc/08/43/39/1070084339.db2.gz KOBMVPTXIJIULB-SVZGUOJNSA-N 2 0 456.544 0.975 20 5 JCBDRP COc1nc(N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)[NH+](C)C)CC[C@@H]2[NH3+])nc(C)c1[N+](=O)[O-] ZINC001170388270 1070084267 /nfs/dbraw/zinc/08/42/67/1070084267.db2.gz KOBMVPTXIJIULB-ZGDBRWAVSA-N 2 0 456.544 0.975 20 5 JCBDRP COc1nc(C)nc(N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)[NH+](C)C)CC[C@@H]2[NH3+])c1[N+](=O)[O-] ZINC001170388523 1070084999 /nfs/dbraw/zinc/08/49/99/1070084999.db2.gz NNOHCWCJLALZME-IEVKOWOJSA-N 2 0 456.544 0.975 20 5 JCBDRP COc1nc(C)nc(N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)[NH+](C)C)CC[C@@H]2[NH3+])c1[N+](=O)[O-] ZINC001170388524 1070085049 /nfs/dbraw/zinc/08/50/49/1070085049.db2.gz NNOHCWCJLALZME-JCNUMZABSA-N 2 0 456.544 0.975 20 5 JCBDRP COc1nc(C)nc(N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)[NH+](C)C)CC[C@@H]2[NH3+])c1[N+](=O)[O-] ZINC001170388525 1070084793 /nfs/dbraw/zinc/08/47/93/1070084793.db2.gz NNOHCWCJLALZME-JELDOXETSA-N 2 0 456.544 0.975 20 5 JCBDRP COc1nc(C)nc(N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)[NH+](C)C)CC[C@@H]2[NH3+])c1[N+](=O)[O-] ZINC001170388526 1070084973 /nfs/dbraw/zinc/08/49/73/1070084973.db2.gz NNOHCWCJLALZME-PRRIXCOJSA-N 2 0 456.544 0.975 20 5 JCBDRP C[NH+](C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2nccc(C(N)=O)c2[N+](=O)[O-])[C@@H](O)OC(C)(C)C)C1 ZINC001170392694 1070087869 /nfs/dbraw/zinc/08/78/69/1070087869.db2.gz IDXGRWNRSIGNKI-DGFDPRDISA-N 2 0 454.528 0.362 20 5 JCBDRP C[NH+](C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2nccc(C(N)=O)c2[N+](=O)[O-])[C@H](O)OC(C)(C)C)C1 ZINC001170392695 1070088259 /nfs/dbraw/zinc/08/82/59/1070088259.db2.gz IDXGRWNRSIGNKI-JCDILYBXSA-N 2 0 454.528 0.362 20 5 JCBDRP C[NH+](C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2nccc(C(N)=O)c2[N+](=O)[O-])[C@@H](O)OC(C)(C)C)C1 ZINC001170392696 1070088134 /nfs/dbraw/zinc/08/81/34/1070088134.db2.gz IDXGRWNRSIGNKI-SIZUQEQISA-N 2 0 454.528 0.362 20 5 JCBDRP C[NH+](C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2nccc(C(N)=O)c2[N+](=O)[O-])[C@H](O)OC(C)(C)C)C1 ZINC001170392697 1070088104 /nfs/dbraw/zinc/08/81/04/1070088104.db2.gz IDXGRWNRSIGNKI-WTPVCQSKSA-N 2 0 454.528 0.362 20 5 JCBDRP C[NH+](C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])[C@H](O)OC(C)(C)C)C1 ZINC001170396748 1070090048 /nfs/dbraw/zinc/09/00/48/1070090048.db2.gz QOFPRKXRXXSUMP-CHLBVFHESA-N 3 0 467.571 0.345 20 5 JCBDRP C[NH+](C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])[C@@H](O)OC(C)(C)C)C1 ZINC001170396749 1070089930 /nfs/dbraw/zinc/08/99/30/1070089930.db2.gz QOFPRKXRXXSUMP-LTGMLJBUSA-N 3 0 467.571 0.345 20 5 JCBDRP C[NH+](C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])[C@H](O)OC(C)(C)C)C1 ZINC001170396750 1070089942 /nfs/dbraw/zinc/08/99/42/1070089942.db2.gz QOFPRKXRXXSUMP-NUMGJEKDSA-N 3 0 467.571 0.345 20 5 JCBDRP C[NH+](C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])[C@@H](O)OC(C)(C)C)C1 ZINC001170396751 1070089810 /nfs/dbraw/zinc/08/98/10/1070089810.db2.gz QOFPRKXRXXSUMP-ZUHDPNGNSA-N 3 0 467.571 0.345 20 5 JCBDRP C[NH+](C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2cc([N+](=O)[O-])c3nncn3c2)[C@@H](O)OC(C)(C)C)C1 ZINC001170401532 1070092301 /nfs/dbraw/zinc/09/23/01/1070092301.db2.gz YHVYZBADUHSXRM-GOYXDOSHSA-N 2 0 451.528 0.911 20 5 JCBDRP C[NH+](C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2cc([N+](=O)[O-])c3nncn3c2)[C@H](O)OC(C)(C)C)C1 ZINC001170401533 1070092227 /nfs/dbraw/zinc/09/22/27/1070092227.db2.gz YHVYZBADUHSXRM-GTZSGAPKSA-N 2 0 451.528 0.911 20 5 JCBDRP C[NH+](C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2cc([N+](=O)[O-])c3nncn3c2)[C@H](O)OC(C)(C)C)C1 ZINC001170401536 1070093017 /nfs/dbraw/zinc/09/30/17/1070093017.db2.gz YHVYZBADUHSXRM-HODQNMRISA-N 2 0 451.528 0.911 20 5 JCBDRP C[NH+](C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2cc([N+](=O)[O-])c3nncn3c2)[C@@H](O)OC(C)(C)C)C1 ZINC001170401538 1070092984 /nfs/dbraw/zinc/09/29/84/1070092984.db2.gz YHVYZBADUHSXRM-REBZHTEESA-N 2 0 451.528 0.911 20 5 JCBDRP C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC001173225383 1068266367 /nfs/dbraw/zinc/26/63/67/1068266367.db2.gz JPKRKWGXSWJBQF-CZAAIQMYSA-N 2 0 483.573 0.960 20 5 JCBDRP C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC001173225388 1068266653 /nfs/dbraw/zinc/26/66/53/1068266653.db2.gz JPKRKWGXSWJBQF-NDXORKPFSA-N 2 0 483.573 0.960 20 5 JCBDRP C[NH+](C)C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C[C@H]1C[NH+](C)C ZINC001187305849 1069230710 /nfs/dbraw/zinc/23/07/10/1069230710.db2.gz JGFRNHHWLUSBGG-IAGOWNOFSA-N 2 0 455.581 0.791 20 5 JCBDRP C[NH+](C)C[C@@H]1CN(S(=O)(=O)c2ccc(N3CCOC3=O)c([N+](=O)[O-])c2)C[C@H]1C[NH+](C)C ZINC001670881868 1068068067 /nfs/dbraw/zinc/06/80/67/1068068067.db2.gz WSBZMLDZAZERJD-HUUCEWRRSA-N 2 0 455.537 0.911 20 5 JCBDRP