smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=[NH2+])N1C=C[C@@H](C[NH2+]CCO)[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@@]4(O)C[C@]32[C@@H](CC1)CCCCC4=O ZINC000103524513 291456769 /nfs/dbraw/zinc/45/67/69/291456769.db2.gz PEEHTCHYBKJTRF-CYTONSJVSA-N 1 0 486.613 1.230 1 0 biogenic,in-vitro JDAFRO CNC(=[NH2+])NC[C@H]1C[C@@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OC)c2)OC(C)=O)C[C@@H](O)[C@@H]1C ZINC000085628295 291457098 /nfs/dbraw/zinc/45/70/98/291457098.db2.gz AGQSZAPRXLSLQB-YIDDOMNCSA-N 1 0 465.591 1.783 1 0 biogenic,in-vitro JDAFRO C[NH2+]CCOC(=O)/C=C1\CC[C@H]2[C@H]([C@H]1C)[C@@H](O)C(=O)[C@@H]1[C@]2(C)CC[C@H](OC(C)=O)[C@]1(C)C(=O)OC ZINC000070451060 560049046 /nfs/dbraw/zinc/04/90/46/560049046.db2.gz ZOUDXIRZNFOLPL-BOGKBMIDSA-N 1 0 493.597 1.809 1 0 biogenic,in-vitro JDAFRO CCOC[C@]1(O)C(C(=O)[O-])=C2C[C@H]3CC[C@@H](C)[C@@]24[C@@H]1C=C[C@]1(C[NH2+]C)C=CN(C(=[NH2+])NC)C[C@]341 ZINC000103524704 560051282 /nfs/dbraw/zinc/05/12/82/560051282.db2.gz RDBDUAYMMLAIBG-SGOJZASDSA-N 1 0 470.614 1.947 1 0 biogenic,in-vitro JDAFRO CNC(=[NH2+])N1C=C[C@]2(C[NH2+]CCO)CC[C@@H]3[C@](O)(COC)C(C(=O)[O-])=C4C[C@H]5CC[C@@H](C)[C@]43[C@]52C1 ZINC000103524544 560051294 /nfs/dbraw/zinc/05/12/94/560051294.db2.gz CIHFZZBMFRWDOF-KMFHDIMTSA-N 1 0 488.629 1.143 1 0 biogenic,in-vitro JDAFRO CC[N@@H+]1C[C@]2(COC)CC[C@H](O)[C@]34[C@H]1[C@H]([C@H](OC)[C@@H]32)[C@@]12OC(C)(C)O[C@@H]1[C@H](OC)[C@H]1C[C@H]4[C@@H]2[C@H]1O ZINC000095909906 560059278 /nfs/dbraw/zinc/05/92/78/560059278.db2.gz VZNFSRNIOOSRLO-FFHFCRAYSA-N 1 0 493.641 1.271 1 0 biogenic,in-vitro JDAFRO CCCC(=O)c1c(C)cc2cc(OC)cc(O[C@H]3O[C@H]([C@H](O)CCC[NH3+])[C@@H](O)[C@H](O)[C@H]3O)c2c1O ZINC000085592545 560065676 /nfs/dbraw/zinc/06/56/76/560065676.db2.gz DHXPEHQIMQYRLI-MKPFARMKSA-N 1 0 493.553 1.131 1 0 biogenic,in-vitro JDAFRO CC[C@]12C=CC[N@@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1C(=O)OC)[C@@H]32 ZINC000085541629 560071424 /nfs/dbraw/zinc/07/14/24/560071424.db2.gz ITHNZGQTXZZCTI-IHCBHFTGSA-N 1 0 456.539 1.499 1 0 biogenic,in-vitro JDAFRO CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(N3CC[NH+](C)CC3)cn2)CC1 ZINC000005742210 562934720 /nfs/dbraw/zinc/93/47/20/562934720.db2.gz BNASZLDHUPDXNM-UHFFFAOYSA-N 1 0 480.544 1.727 1 0 JDAFRO [NH3+]CC(=O)N1CCN(c2nc3nc(NCc4ccccc4)c(Cl)nc3c(N3CCCC3)n2)CC1 ZINC000006041259 562936640 /nfs/dbraw/zinc/93/66/40/562936640.db2.gz QHLPGVZGKYWXFU-UHFFFAOYSA-N 1 0 481.992 1.893 1 0 JDAFRO CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(N)=[NH2+])cc1)C1CCCCC1 ZINC000013440084 562962904 /nfs/dbraw/zinc/96/29/04/562962904.db2.gz ZUYOUPIMWZZNEX-RBUKOAKNSA-N 1 0 463.604 1.076 1 0 JDAFRO COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(N)=[NH2+])cc3)c2=O)c1 ZINC000013440725 562963075 /nfs/dbraw/zinc/96/30/75/562963075.db2.gz IPTHFGHOMKEWQH-UHFFFAOYSA-N 1 0 469.523 1.258 1 0 JDAFRO NC(=[NH2+])N1CCC(OCC[C@H]2CCCCN2C(=O)[C@H](CC(=O)[O-])[NH2+]C2CCCCC2)CC1 ZINC000013473943 562966529 /nfs/dbraw/zinc/96/65/29/562966529.db2.gz LCHMMJLUMQIARI-QUCCMNQESA-N 1 0 451.612 1.898 1 0 JDAFRO NC(=[NH2+])N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@H](CC(=O)[O-])[NH2+]Cc2ccccc2)CC1 ZINC000013473952 562966536 /nfs/dbraw/zinc/96/65/36/562966536.db2.gz MZNFVQFNMNOEPG-FPOVZHCZSA-N 1 0 459.591 1.765 1 0 JDAFRO O=C(CNS(=O)(=O)C1CCCCC1)N[C@@H](CCNc1cc[nH+]cc1)C(=O)N1CCCCC1 ZINC000013494032 562970401 /nfs/dbraw/zinc/97/04/01/562970401.db2.gz KMUXFASJKPVMGU-FQEVSTJZSA-N 1 0 465.620 1.633 1 0 JDAFRO O=C(CNS(=O)(=O)C1CCCCC1)N[C@H](CCNc1cc[nH+]cc1)C(=O)N1CCCCC1 ZINC000013494033 562970437 /nfs/dbraw/zinc/97/04/37/562970437.db2.gz KMUXFASJKPVMGU-HXUWFJFHSA-N 1 0 465.620 1.633 1 0 in-vivo JDAFRO NC(=[NH2+])c1ccc(CNC(=O)Cn2c(=O)c(NCCCO)nc(Cl)c2-c2ccccc2)cc1 ZINC000013527037 562971690 /nfs/dbraw/zinc/97/16/90/562971690.db2.gz HPWQKHZZVGFCKW-UHFFFAOYSA-N 1 0 468.945 1.958 1 0 JDAFRO C[NH+](C)CCc1c2cc(CCN3C(=O)CNC3=O)ccc2[nH]c1C(=O)NCc1ccccc1N ZINC000013557202 562973913 /nfs/dbraw/zinc/97/39/13/562973913.db2.gz OGZUCJUPYNYOIH-UHFFFAOYSA-N 1 0 462.554 1.879 1 0 JDAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2cc[n+]([O-])cc21 ZINC000013641381 562980196 /nfs/dbraw/zinc/98/01/96/562980196.db2.gz MYRCNSKDECPKDK-JYFHCDHNSA-N 1 0 492.963 1.956 1 0 JDAFRO C[NH+](C)CCNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1 ZINC000013645832 562980662 /nfs/dbraw/zinc/98/06/62/562980662.db2.gz LFQIWJLAFCSXKJ-UHFFFAOYSA-N 1 0 465.486 1.411 1 0 JDAFRO NC1=[NH+]C[C@@H](Cc2cc(I)c(O)c(I)c2)C(N)=N1 ZINC000013757785 562988842 /nfs/dbraw/zinc/98/88/42/562988842.db2.gz FKVKQXNEQNABEB-ZCFIWIBFSA-N 1 0 470.052 1.865 1 0 JDAFRO COC(=O)[C@H](CNC(=O)C[C@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)NC(=O)Nc1ccccc1 ZINC000013763324 562990365 /nfs/dbraw/zinc/99/03/65/562990365.db2.gz CNYMBJBADJOXGJ-MJGOQNOKSA-N 1 0 466.498 1.333 1 0 JDAFRO COC(=O)[C@H](CN(C)C(=O)C[C@@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)NC(=O)OCc1ccccc1 ZINC000013763396 562990431 /nfs/dbraw/zinc/99/04/31/562990431.db2.gz VQXFVHLRZPVIOY-FPOVZHCZSA-N 1 0 495.536 1.780 1 0 JDAFRO CN1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000013765411 562990507 /nfs/dbraw/zinc/99/05/07/562990507.db2.gz NRTKDGANVXKTQD-HSZRJFAPSA-N 1 0 479.606 1.787 1 0 JDAFRO NC(=[NH2+])N1CCC(Oc2ccc([C@@H](Oc3ccc4c(c3)CN(C(N)=[NH2+])CC4)C(=O)[O-])cc2)CC1 ZINC000013782198 562992451 /nfs/dbraw/zinc/99/24/51/562992451.db2.gz ZOEBIFJKMNIWBG-OAQYLSRUSA-N 1 0 466.542 1.880 1 0 JDAFRO COCCOCC[NH+](CCOCCOC)Cc1cc2cc(S(N)(=O)=O)sc2s1 ZINC000013822168 562997896 /nfs/dbraw/zinc/99/78/96/562997896.db2.gz ARVGDAMBVNQSCH-UHFFFAOYSA-N 1 0 452.620 1.738 1 0 JDAFRO NS(=O)(=O)c1cc(NCC[NH2+]C[C@@H](O)COc2cccc3c2SCC(=O)N3)ccc1Cl ZINC000013861213 563002357 /nfs/dbraw/zinc/00/23/57/563002357.db2.gz KKQBSEGENLKPKF-CYBMUJFWSA-N 1 0 487.003 1.473 1 0 JDAFRO O=C(NCC[NH2+]C[C@@H](O)COc1ccc(CCOCCOCC2CC2)cc1)N1CCC(O)CC1 ZINC000013885568 563004181 /nfs/dbraw/zinc/00/41/81/563004181.db2.gz IWACLEHDBMHXHC-HSZRJFAPSA-N 1 0 479.618 1.168 1 0 JDAFRO [NH3+][C@H](C(=O)N1CCC(F)(F)C1)[C@@H]1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1 ZINC000014958988 563008165 /nfs/dbraw/zinc/00/81/65/563008165.db2.gz NDEQMGDLWVTIIR-RISCZKNCSA-N 1 0 457.421 1.791 1 0 JDAFRO CCCn1c2[nH]c(-c3ccc(S(=O)(=O)NCCCC[NH+](C)C)cc3)nc2c(=O)n(CCC)c1=O ZINC000026014679 563021774 /nfs/dbraw/zinc/02/17/74/563021774.db2.gz PWSRMPMMYZNYJD-UHFFFAOYSA-N 1 0 490.630 1.993 1 0 JDAFRO Cc1nccn1-c1ccc(OCC[NH2+]C[C@@H](O)COc2ccc(NS(C)(=O)=O)cc2)cc1 ZINC000026022704 563022028 /nfs/dbraw/zinc/02/20/28/563022028.db2.gz NLVFVPIEOROZTP-HXUWFJFHSA-N 1 0 460.556 1.961 1 0 JDAFRO [NH3+][C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O ZINC000026569945 563029978 /nfs/dbraw/zinc/02/99/78/563029978.db2.gz ZXAYJXSTNXHBQI-OFOQQJIRSA-N 1 0 459.590 1.893 1 0 JDAFRO COC(=O)N1c2c(ccc(O)c2OC)[C@@]23CC[N@@H+]4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43 ZINC000026670768 563033283 /nfs/dbraw/zinc/03/32/83/563033283.db2.gz QMHWHFWJDPTIQE-ZNKILWFQSA-N 1 0 458.511 1.920 1 0 JDAFRO NC(=[NH2+])c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)c1 ZINC000026849122 563037285 /nfs/dbraw/zinc/03/72/85/563037285.db2.gz SKPPMQNXDZMEAM-JOCHJYFZSA-N 1 0 466.563 1.872 1 0 JDAFRO Cc1cc(C(N)=[NH2+])ccc1CNC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21 ZINC000026936712 563037574 /nfs/dbraw/zinc/03/75/74/563037574.db2.gz IRKSGKUGDOLVOI-SFTDATJTSA-N 1 0 483.594 1.100 1 0 JDAFRO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)[NH2+]CC[C@@H](C)C[NH2+]C[C@H](N)CSC)C(=O)[O-] ZINC000027564395 563047066 /nfs/dbraw/zinc/04/70/66/563047066.db2.gz SDZNMDINWTWWRH-HZEGPAAWSA-N 1 0 484.732 1.816 1 0 JDAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccccc2OCc2c(C(N)=O)no[n+]2[O-])C1C(=O)OC ZINC000027622085 563047247 /nfs/dbraw/zinc/04/72/47/563047247.db2.gz AFTWBBCJNCXAQT-FABDANFUSA-N 1 0 458.427 1.407 1 0 JDAFRO CC(C)OC(=O)[C@@H](Cc1cccc(C(N)[NH3+])c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1 ZINC000027630782 563047636 /nfs/dbraw/zinc/04/76/36/563047636.db2.gz VDRBTDAIOSZVMK-JOCHJYFZSA-N 1 0 498.605 1.713 1 0 JDAFRO CCCn1c2[nH]c(-c3ccc(OCC(=O)NCC[NH+](C)C)cc3O)nc2c(=O)n(CCC)c1=O ZINC000027717329 563050113 /nfs/dbraw/zinc/05/01/13/563050113.db2.gz UQRQSJYXOHDRGH-UHFFFAOYSA-N 1 0 472.546 1.136 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)c1ccccc1[C@H](O)[C@H]2O ZINC000027744224 563051067 /nfs/dbraw/zinc/05/10/67/563051067.db2.gz IBPUDNIYZLPLNM-TZRRMPRUSA-N 1 0 490.604 1.901 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)c1ccccc1[C@H](O)[C@@H]2O ZINC000027744214 563051078 /nfs/dbraw/zinc/05/10/78/563051078.db2.gz IBPUDNIYZLPLNM-SGNDLWITSA-N 1 0 490.604 1.901 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC=O ZINC000028222511 563057998 /nfs/dbraw/zinc/05/79/98/563057998.db2.gz UJVDJAPJQWZRFR-GOTSBHOMSA-N 1 0 474.565 1.845 1 0 JDAFRO C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OCCN4CC[NH2+]CC4)cn1c32 ZINC000028473276 563065642 /nfs/dbraw/zinc/06/56/42/563065642.db2.gz YJMRRTWBZHZTGT-INIZCTEOSA-N 1 0 472.561 1.671 1 0 JDAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)NCC[NH3+])[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000028521232 563066344 /nfs/dbraw/zinc/06/63/44/563066344.db2.gz TVPWHTHCRLCSFE-POHZVDBMSA-N 1 0 486.477 1.799 1 0 JDAFRO CCOC(=O)[C@H]1[C@H](C(=O)OCC)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C(C)C)[NH+]1CCC1 ZINC000028530387 563068652 /nfs/dbraw/zinc/06/86/52/563068652.db2.gz QYVDGKMGELXWPY-YLFCFFPRSA-N 1 0 455.552 1.316 1 0 JDAFRO CN(C(=O)[C@H]1CCc2cc(S(N)(=O)=O)ccc2O1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000028530537 563068798 /nfs/dbraw/zinc/06/87/98/563068798.db2.gz FNETXDSKTUEDMJ-CZTZKLFOSA-N 1 0 459.568 1.294 1 0 JDAFRO CNS(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)N(C)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1)O2 ZINC000028530735 563068905 /nfs/dbraw/zinc/06/89/05/563068905.db2.gz BCTLSZQHWJZWPH-CZTZKLFOSA-N 1 0 459.568 1.165 1 0 JDAFRO COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCCN3CC[NH+](C)CC3)ccc2c1=O ZINC000028641529 563072638 /nfs/dbraw/zinc/07/26/38/563072638.db2.gz KSDTZCWGQABBMQ-UHFFFAOYSA-N 1 0 465.554 1.114 1 0 JDAFRO C[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(Cc2ccccc2Cl)c3=O)CC1 ZINC000028642265 563072815 /nfs/dbraw/zinc/07/28/15/563072815.db2.gz SMBGIIQUZARGBG-UHFFFAOYSA-N 1 0 469.973 1.759 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCc1ccccc1 ZINC000029050170 563092844 /nfs/dbraw/zinc/09/28/44/563092844.db2.gz JRCDISKIVNLMBW-OAQYLSRUSA-N 1 0 479.585 1.881 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCC(F)(F)F ZINC000029050350 563092973 /nfs/dbraw/zinc/09/29/73/563092973.db2.gz WYCWAJRDKXVBKT-OAHLLOKOSA-N 1 0 471.484 1.243 1 0 JDAFRO CNC(=O)Nc1ccc(C(=O)NC[C@@H](C)[NH2+]C[C@@H](O)COc2cccc3c2OCCO3)cc1 ZINC000029214235 563098708 /nfs/dbraw/zinc/09/87/08/563098708.db2.gz KNAXONAKIAUODB-CRAIPNDOSA-N 1 0 458.515 1.357 1 0 JDAFRO Cc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(N)=[NH2+])CC1 ZINC000029314353 563099875 /nfs/dbraw/zinc/09/98/75/563099875.db2.gz KATMCIGDRCUVHY-UHFFFAOYSA-N 1 0 452.559 1.450 1 0 JDAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)C=O ZINC000029471212 563104651 /nfs/dbraw/zinc/10/46/51/563104651.db2.gz IPOQILCXZOXJQX-PMACEKPBSA-N 1 0 452.511 1.105 1 0 JDAFRO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(N2CCN(CC(=O)N3CCOCC3)CC2)c1F ZINC000029548808 563106098 /nfs/dbraw/zinc/10/60/98/563106098.db2.gz MGPQKMLCRPUMJG-UHFFFAOYSA-N 1 0 474.512 1.725 1 0 JDAFRO [NH3+]CCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c21 ZINC000032086789 563109487 /nfs/dbraw/zinc/10/94/87/563109487.db2.gz XNUGCUDSMXLAND-UHFFFAOYSA-N 1 0 465.485 1.163 1 0 JDAFRO COc1ccc2ncc(F)c(CCN3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)[C@H](O)C3)c2n1 ZINC000034111149 563112179 /nfs/dbraw/zinc/11/21/79/563112179.db2.gz ZVNXZBKZPNNNOA-AZUAARDMSA-N 1 0 469.517 1.711 1 0 JDAFRO COc1ccc2c(c1)N(CCN1CCC([NH2+]Cc3cc4c(cn3)OCCO4)CC1)C(=O)CO2 ZINC000034846054 563116794 /nfs/dbraw/zinc/11/67/94/563116794.db2.gz SQZVBNXYWIJRNF-UHFFFAOYSA-N 1 0 454.527 1.841 1 0 JDAFRO C[C@@H](O)c1ccc2c(c1)N(CCN1CCC([NH2+]Cc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 ZINC000034843635 563116800 /nfs/dbraw/zinc/11/68/00/563116800.db2.gz ZFJXFNJHYVVZQG-MRXNPFEDSA-N 1 0 481.553 1.445 1 0 JDAFRO O=C1COc2ccc(C[NH2+]C3CCN(CCN4C(=O)COc5ccc(F)cc54)CC3)nc2N1 ZINC000034846058 563116861 /nfs/dbraw/zinc/11/68/61/563116861.db2.gz YENDMGDQIBLVIY-UHFFFAOYSA-N 1 0 455.490 1.531 1 0 JDAFRO CC(C)=CCn1c(N2C[C@H]3CCC[NH2+][C@H]3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000035922053 563121262 /nfs/dbraw/zinc/12/12/62/563121262.db2.gz QACNBVKYHZLWBU-UXHICEINSA-N 1 0 476.581 1.934 1 0 JDAFRO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])cn1 ZINC000036107672 563122164 /nfs/dbraw/zinc/12/21/64/563122164.db2.gz LLHWWSMXVXSYOQ-MSOLQXFVSA-N 1 0 494.543 1.231 1 0 JDAFRO C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C[NH3+])CC[C@]43O)C2)[C@H](O)[C@@H](O)[C@H]1O ZINC000036107890 563122393 /nfs/dbraw/zinc/12/23/93/563122393.db2.gz 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O=C(CNS(=O)(=O)c1ccccc1)N[C@H](CCNc1cc[nH+]cc1)C(=O)N1CCCCC1 ZINC000028755832 563077676 /nfs/dbraw/zinc/07/76/76/563077676.db2.gz XCGQZVNCVNGBEC-HXUWFJFHSA-N 1 0 459.572 1.359 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1cccc(NS(C)(=O)=O)c1 ZINC000028825010 563082104 /nfs/dbraw/zinc/08/21/04/563082104.db2.gz CCQIXGIFWSMQEC-LJQANCHMSA-N 1 0 487.586 1.204 1 0 JDAFRO C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)C[N@H+](C)[C@H](C)[C@H](O)c1ccccc1 ZINC000029039823 563091297 /nfs/dbraw/zinc/09/12/97/563091297.db2.gz BVVNIEMHJMWNCD-RFZJPIJTSA-N 1 0 453.547 1.802 1 0 JDAFRO C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)C[N@H+](C)[C@@H](C)[C@H](O)c1ccccc1 ZINC000029039831 563091302 /nfs/dbraw/zinc/09/13/02/563091302.db2.gz BVVNIEMHJMWNCD-ALGWMNEGSA-N 1 0 453.547 1.802 1 0 JDAFRO Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CC[N@@H+](Cc2ccc(O)c(N)c2)C1 ZINC000029125646 563094823 /nfs/dbraw/zinc/09/48/23/563094823.db2.gz SGCIAOLKXTXQDD-CQSZACIVSA-N 1 0 451.449 1.696 1 0 JDAFRO C[NH+]1CCN(CCCNc2ncc3c(n2)n(-c2ccc4c(c2)CCC4)cc(C(N)=O)c3=O)CC1 ZINC000029126077 563095087 /nfs/dbraw/zinc/09/50/87/563095087.db2.gz UJRLDULLNVFNTH-UHFFFAOYSA-N 1 0 461.570 1.418 1 0 JDAFRO Cc1ccc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(N)=[NH2+])CC1 ZINC000029310264 563099748 /nfs/dbraw/zinc/09/97/48/563099748.db2.gz AKWXGGSILJVTDG-UHFFFAOYSA-N 1 0 454.531 1.627 1 0 JDAFRO C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])C(=O)n1nc2cccc3c2c1-c1cccc(Cl)c1C3=O ZINC000029388451 563101539 /nfs/dbraw/zinc/10/15/39/563101539.db2.gz YHYKCPCBRPQORN-SJCJKPOMSA-N 1 0 479.924 1.996 1 0 JDAFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(C)(C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000029416909 563103744 /nfs/dbraw/zinc/10/37/44/563103744.db2.gz OYTSMVHOQRRXEK-YADHBBJMSA-N 1 0 454.571 1.411 1 0 JDAFRO [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1 ZINC000029469623 563104450 /nfs/dbraw/zinc/10/44/50/563104450.db2.gz OXDMJOGUAKOQQX-UGSOOPFHSA-N 1 0 459.522 1.325 1 0 JDAFRO C[n+]1cccc(C(=O)OCCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 ZINC000029479388 563105192 /nfs/dbraw/zinc/10/51/92/563105192.db2.gz HHFHPPXKPJTOLH-KCZVDYSFSA-O 1 0 498.581 1.001 1 0 JDAFRO C[n+]1cccc(C(=O)OCCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 ZINC000029479385 563105200 /nfs/dbraw/zinc/10/52/00/563105200.db2.gz HHFHPPXKPJTOLH-RZUBCFFCSA-O 1 0 498.581 1.001 1 0 JDAFRO C[NH+](C)CCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c21 ZINC000032086655 563109534 /nfs/dbraw/zinc/10/95/34/563109534.db2.gz SKRVKNLFPOFOCT-UHFFFAOYSA-N 1 0 493.539 1.766 1 0 JDAFRO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])cc1 ZINC000033965828 563111394 /nfs/dbraw/zinc/11/13/94/563111394.db2.gz KVGJPCGVLIPRKV-UXHICEINSA-N 1 0 455.559 1.367 1 0 JDAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(O)c1)N(C)[C@H]2c1cccc(O)c1 ZINC000034209477 563112531 /nfs/dbraw/zinc/11/25/31/563112531.db2.gz TYWLIXICQKUFQP-OTLGMJNYSA-N 1 0 468.506 1.659 1 0 JDAFRO NC(=[NH2+])NCCC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000034315523 563113113 /nfs/dbraw/zinc/11/31/13/563113113.db2.gz JIKAORMZYVXNRV-ROUUACIJSA-N 1 0 493.395 1.568 1 0 JDAFRO Cn1c(=O)cc(-c2ccncc2F)nc1N1CCO[C@@H](c2ccc(N3CC[NH+](CCO)CC3)cc2)C1 ZINC000035802661 563120489 /nfs/dbraw/zinc/12/04/89/563120489.db2.gz BAKITQBZSSVMRT-XMMPIXPASA-N 1 0 494.571 1.674 1 0 JDAFRO NC(=[NH2+])c1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])cs1 ZINC000036107684 563122284 /nfs/dbraw/zinc/12/22/84/563122284.db2.gz RAQOKYMWHQDDKF-SJORKVTESA-N 1 0 461.588 1.429 1 0 JDAFRO CCOC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5 ZINC000036215763 563124236 /nfs/dbraw/zinc/12/42/36/563124236.db2.gz FYVHDSBKRNGWEH-DQZVVGIESA-N 1 0 468.550 1.560 1 0 JDAFRO CSCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C)CC(C)C ZINC000036286731 563125452 /nfs/dbraw/zinc/12/54/52/563125452.db2.gz VSKFBIBWZDLGMN-SNRMKQJTSA-N 1 0 452.621 1.167 1 0 JDAFRO COc1ccccc1N1CC[NH+](CCCN2CCCCn3c4c(nc32)n(C)c(=O)n(C)c4=O)CC1 ZINC000039109514 563136122 /nfs/dbraw/zinc/13/61/22/563136122.db2.gz CIHHVEQKQQLSLK-UHFFFAOYSA-N 1 0 481.601 1.255 1 0 JDAFRO CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3[nH]c4ccc(N)cc4[nH+]3)[C@H]2SC1 ZINC000040465530 563144159 /nfs/dbraw/zinc/14/41/59/563144159.db2.gz QMBIMRKFPGPMOC-CRAIPNDOSA-N 1 0 459.528 2.000 1 0 JDAFRO CC(C)[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H]1CCc2ccccc21 ZINC000040801484 563148608 /nfs/dbraw/zinc/14/86/08/563148608.db2.gz FDMHPPSWMQPTLX-XJUOHMSHSA-N 1 0 452.555 1.323 1 0 JDAFRO CC(C)[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H]1CCc2ccccc21 ZINC000040801492 563148625 /nfs/dbraw/zinc/14/86/25/563148625.db2.gz FDMHPPSWMQPTLX-FUDKSRODSA-N 1 0 452.555 1.323 1 0 JDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4nonc4c3)[C@H]21)C(C)(C)C ZINC000040863422 563150465 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ZINC000026746743 581092792 /nfs/dbraw/zinc/09/27/92/581092792.db2.gz JMCSMHDKXZIFQR-LAWREARLSA-N 1 0 481.593 1.884 1 0 JDAFRO CNC(=[NH2+])N1C=C[C@@H](C[NH2+]C)[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@](O)(COC)[C@H]4CCC[C@H](CC1)[C@]342 ZINC000103524681 291457469 /nfs/dbraw/zinc/45/74/69/291457469.db2.gz JUQJSBVASWGXEN-APJNFOMGSA-N 1 0 458.603 1.781 1 0 biogenic,in-vitro JDAFRO Cc1sc2ncn(CC(=O)NCC[NH+](C)C)c(=O)c2c1S(=O)(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000009935671 195027644 /nfs/dbraw/zinc/02/76/44/195027644.db2.gz YJGBTFMRPBBOAZ-OKILXGFUSA-N 1 0 469.633 1.111 1 0 JDAFRO Cc1c(C(=O)NCCCN2CC[NH+](C)CC2)sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c12 ZINC000022810578 525610000 /nfs/dbraw/zinc/61/00/00/525610000.db2.gz BTRVCQYILCUYGX-KRWDZBQOSA-N 1 0 488.658 1.535 1 0 JDAFRO Cc1c(C(=O)NCCCN2CC[NH+](C)CC2)sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c12 ZINC000022810586 525610445 /nfs/dbraw/zinc/61/04/45/525610445.db2.gz BTRVCQYILCUYGX-QGZVFWFLSA-N 1 0 488.658 1.535 1 0 JDAFRO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1C(=O)OC)[C@@H]32 ZINC000019864844 560094190 /nfs/dbraw/zinc/09/41/90/560094190.db2.gz ITHNZGQTXZZCTI-UXNNLGHWSA-N 1 0 456.539 1.499 1 0 biogenic,in-vitro JDAFRO NC(=[NH2+])N1CCC(Oc2ccc([C@H](Oc3ccc4c(c3)CN(C(N)=[NH2+])CC4)C(=O)[O-])cc2)CC1 ZINC000001546572 562921053 /nfs/dbraw/zinc/92/10/53/562921053.db2.gz ZOEBIFJKMNIWBG-NRFANRHFSA-N 1 0 466.542 1.880 1 0 JDAFRO COC(=O)/C=C/C(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000002539826 562925642 /nfs/dbraw/zinc/92/56/42/562925642.db2.gz PQKHESYTSKMWFP-BEEKOEITSA-N 1 0 454.523 1.170 1 0 JDAFRO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OCc1ccccc1 ZINC000005957678 562935999 /nfs/dbraw/zinc/93/59/99/562935999.db2.gz DPOMBQSFXWJVJW-PMACEKPBSA-N 1 0 469.542 1.445 1 0 JDAFRO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OCc1ccccc1 ZINC000005957681 562936038 /nfs/dbraw/zinc/93/60/38/562936038.db2.gz DPOMBQSFXWJVJW-VQTJNVASSA-N 1 0 469.542 1.445 1 0 JDAFRO CC1CCN(S(=O)(=O)N2CCC(C(=O)N3CCC([N@H+](C)C[C@@H]4CCCO4)CC3)CC2)CC1 ZINC000006577286 562937719 /nfs/dbraw/zinc/93/77/19/562937719.db2.gz ZXOLJXKZLCDVJP-QFIPXVFZSA-N 1 0 470.680 1.777 3 0 aggregator JDAFRO NC(=[NH2+])N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@@H](Cc2ccccc2)[NH2+]CC(=O)[O-])CC1 ZINC000013473940 562966546 /nfs/dbraw/zinc/96/65/46/562966546.db2.gz GHWRBBJQCGYAEU-PZJWPPBQSA-N 1 0 459.591 1.418 1 0 JDAFRO COc1ccc(S(=O)(=O)N2CCC([NH2+]C[C@H](O)COc3cccc4[nH]c(=O)[nH]c43)CC2)cc1 ZINC000013534441 562972481 /nfs/dbraw/zinc/97/24/81/562972481.db2.gz SCWJRUNVWHPJGD-INIZCTEOSA-N 1 0 476.555 1.047 1 0 JDAFRO Nc1nc(N2CCN3C[C@@H](C[NH2+]Cc4ccncc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585871 562976421 /nfs/dbraw/zinc/97/64/21/562976421.db2.gz SJAYFBZBYNVSRV-MSOLQXFVSA-N 1 0 460.546 1.447 1 0 JDAFRO NC(=[NH2+])N1CCc2ccc(S(=O)(=O)CC3(C(=O)[O-])CCN(c4cc[nH+]cc4)CC3)cc2C1 ZINC000013644412 562980601 /nfs/dbraw/zinc/98/06/01/562980601.db2.gz YMVGXHXSBGBTHV-UHFFFAOYSA-N 1 0 457.556 1.478 1 0 JDAFRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2c(ccc(O)c2COCC[NH+](C)C)nc1-3 ZINC000013649174 562980945 /nfs/dbraw/zinc/98/09/45/562980945.db2.gz DJWLTZHMHUHJMK-VWLOTQADSA-N 1 0 465.506 1.863 1 0 JDAFRO CC[NH+](CC)CCNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O ZINC000013676902 562983599 /nfs/dbraw/zinc/98/35/99/562983599.db2.gz RLIDOVJYWVUCOJ-ZLQCLFNZSA-N 1 0 482.585 1.607 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2=NNC(=O)[C@@]2(Cc2ccccc2)C1 ZINC000013687656 562984610 /nfs/dbraw/zinc/98/46/10/562984610.db2.gz FKOGOYQRCDITFG-ZBLYBZFDSA-N 1 0 491.592 1.373 1 0 JDAFRO Cn1ccnc1-c1ccc(S(=O)(=O)N[C@H]2CCN(Cc3cccc(C(N)=[NH2+])c3)C2=O)cc1 ZINC000013800334 562993856 /nfs/dbraw/zinc/99/38/56/562993856.db2.gz OIUQBFUDCXVJLM-IBGZPJMESA-N 1 0 452.540 1.451 1 0 JDAFRO COc1nccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(N)=[NH2+])c4)C3=O)s2)n1 ZINC000013800339 562993978 /nfs/dbraw/zinc/99/39/78/562993978.db2.gz IPTDWSONQGTYHA-INIZCTEOSA-N 1 0 486.579 1.577 1 0 JDAFRO NC(=[NH2+])c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1 ZINC000013800344 562994039 /nfs/dbraw/zinc/99/40/39/562994039.db2.gz OODAGDGRUVEJKE-KRWDZBQOSA-N 1 0 470.580 1.756 1 0 JDAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(O)c1)N(C)[C@@H]2c1cccc(O)c1 ZINC000013813887 562996062 /nfs/dbraw/zinc/99/60/62/562996062.db2.gz TYWLIXICQKUFQP-YQXZIBMNSA-N 1 0 468.506 1.659 1 0 JDAFRO NS(=O)(=O)c1cc(C(=O)NCC[NH2+]C[C@H](O)COc2cccc3ccccc32)ccc1Cl ZINC000013861206 563002353 /nfs/dbraw/zinc/00/23/53/563002353.db2.gz PEIOQWQTVIFJQV-KRWDZBQOSA-N 1 0 477.970 1.900 1 0 JDAFRO NS(=O)(=O)c1cc(C(=O)NCC[NH2+]C[C@@H](O)COc2cccc3ccccc32)ccc1Cl ZINC000013861205 563002383 /nfs/dbraw/zinc/00/23/83/563002383.db2.gz PEIOQWQTVIFJQV-QGZVFWFLSA-N 1 0 477.970 1.900 1 0 JDAFRO NC(=O)c1cc2c(cncc2Oc2ccc(/C=C/C(=O)NCC[NH+](CCO)CCO)cc2)s1 ZINC000013864433 563003923 /nfs/dbraw/zinc/00/39/23/563003923.db2.gz UBIYQKXFSXDRGL-ZZXKWVIFSA-N 1 0 470.551 1.604 1 0 JDAFRO CN(C(=O)Cc1ccc(CCCNS(C)(=O)=O)cc1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000013980738 563005230 /nfs/dbraw/zinc/00/52/30/563005230.db2.gz RBRBCXNJRWVVGC-BJKOFHAPSA-N 1 0 473.639 1.977 1 0 JDAFRO CCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(N)=[NH2+] ZINC000025996343 563021248 /nfs/dbraw/zinc/02/12/48/563021248.db2.gz BYNQFSWVCJWYGA-UHFFFAOYSA-N 1 0 495.544 1.314 1 0 JDAFRO CCCn1c2[nH]c(-c3ccc(S(=O)(=O)NCC[NH+](C)C)cc3)nc2c(=O)n(CCC)c1=O ZINC000026015531 563021877 /nfs/dbraw/zinc/02/18/77/563021877.db2.gz RFOUTECLIYSGOW-UHFFFAOYSA-N 1 0 462.576 1.213 1 0 JDAFRO CN(c1ccc(OC[C@@H](O)C[NH2+]CCOc2ccc(-n3ccnc3)cc2)cc1)S(C)(=O)=O ZINC000026024534 563022018 /nfs/dbraw/zinc/02/20/18/563022018.db2.gz XYTXLQMEOKUFHD-FQEVSTJZSA-N 1 0 460.556 1.676 1 0 JDAFRO CCOC(=O)[C@H](C)n1nnn(CC[NH+]2CCC(COC)(N(C(=O)CC)c3ccccc3)CC2)c1=O ZINC000026392197 563027297 /nfs/dbraw/zinc/02/72/97/563027297.db2.gz MBIKCAQMMFLWLO-IBGZPJMESA-N 1 0 488.589 1.488 1 0 JDAFRO Cn1c2nc3n(c2c(=O)n(C)c1=O)CCCN3CCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000026577430 563030778 /nfs/dbraw/zinc/03/07/78/563030778.db2.gz MHMIJKZAFZPTOO-UHFFFAOYSA-N 1 0 451.575 1.246 1 0 JDAFRO [NH3+][C@@H](Cc1ccccc1)C(=O)NCCCCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O ZINC000026716932 563033661 /nfs/dbraw/zinc/03/36/61/563033661.db2.gz LAHSHMPSSJAHAY-IBGZPJMESA-N 1 0 459.550 1.982 1 0 JDAFRO COCCc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 ZINC000026734135 563034326 /nfs/dbraw/zinc/03/43/26/563034326.db2.gz BLVNRIFTKIDVAZ-QFIPXVFZSA-N 1 0 463.600 1.809 1 0 JDAFRO [NH3+][C@H](Cc1ccccn1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1 ZINC000026817800 563035536 /nfs/dbraw/zinc/03/55/36/563035536.db2.gz CJTFDRMMHAZJHV-RBUKOAKNSA-N 1 0 468.949 1.278 1 0 JDAFRO CC[NH2+]CCc1c2c(nc3cc4c(cc31)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC ZINC000026950661 563037932 /nfs/dbraw/zinc/03/79/32/563037932.db2.gz WFCZBHDPCDYMGH-RUZDIDTESA-N 1 0 463.490 1.960 1 0 JDAFRO [NH3+]CC(=O)N1CCNC[C@H]1C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 ZINC000027423833 563043872 /nfs/dbraw/zinc/04/38/72/563043872.db2.gz KVWZOEYKEYULPK-PKTZIBPZSA-N 1 0 474.565 1.050 1 0 JDAFRO Cn1c2ncn(C/C=C/CN3CC[NH+](CCCSc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000027719471 563050096 /nfs/dbraw/zinc/05/00/96/563050096.db2.gz ZLKWCRANVOTUPC-VOTSOKGWSA-N 1 0 468.627 1.790 1 0 JDAFRO Cc1ccc(SCCC[NH+]2CCN(CCCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000027731029 563050683 /nfs/dbraw/zinc/05/06/83/563050683.db2.gz WTCWDZOVGUDFOK-UHFFFAOYSA-N 1 0 470.643 1.932 1 0 JDAFRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2cc3c(cc2c1C[n+]1ccncc1)OCO3 ZINC000027757599 563051419 /nfs/dbraw/zinc/05/14/19/563051419.db2.gz CTUTUKWZRHABTN-SANMLTNESA-N 1 0 485.476 1.539 1 0 JDAFRO COc1ccc(C(=O)NC(=O)NC2CC[NH+](C[C@@H](O)[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000027992661 563054012 /nfs/dbraw/zinc/05/40/12/563054012.db2.gz DOCJPVZEDQUELB-KNQAVFIVSA-N 1 0 455.511 1.800 1 0 JDAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(O)c1)N(C)[C@@H]2c1cccc(O)c1 ZINC000028118282 563056649 /nfs/dbraw/zinc/05/66/49/563056649.db2.gz TYWLIXICQKUFQP-OUYJLQGDSA-N 1 0 468.506 1.659 1 0 JDAFRO CCOC(=O)[C@H]1[C@H](C(=O)OCC)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C(C)C)[NH+]1CCC1 ZINC000028530388 563068655 /nfs/dbraw/zinc/06/86/55/563068655.db2.gz QYVDGKMGELXWPY-MWDXBVQZSA-N 1 0 455.552 1.316 1 0 JDAFRO CN(C(=O)[C@@H]1Cc2cccc(NS(C)(=O)=O)c2O1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000028530733 563068871 /nfs/dbraw/zinc/06/88/71/563068871.db2.gz YAPVIJGWCDQIJZ-TYPHKJRUSA-N 1 0 459.568 1.628 1 0 JDAFRO CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000028652736 563074065 /nfs/dbraw/zinc/07/40/65/563074065.db2.gz IEQIUDARZAZEMT-UHFFFAOYSA-N 1 0 454.575 1.825 1 0 JDAFRO CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1CCCSC(N)=[NH2+] ZINC000028653025 563074174 /nfs/dbraw/zinc/07/41/74/563074174.db2.gz QRIAJARBQYUJFW-GZZJDILISA-O 1 0 496.660 1.680 1 0 JDAFRO Nc1[nH]c(CCNC(=O)Cn2c(=O)c(NC3CCC3)nc(Cl)c2-c2cccc(N)c2)c[nH+]1 ZINC000028709953 563076040 /nfs/dbraw/zinc/07/60/40/563076040.db2.gz YJGBXIXYLSGQKV-UHFFFAOYSA-N 1 0 456.938 1.775 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(=O)NCCCc1ccccc1 ZINC000028824992 563082082 /nfs/dbraw/zinc/08/20/82/563082082.db2.gz QJJFOUQOIKMQIO-JOCHJYFZSA-N 1 0 493.612 1.924 1 0 JDAFRO Cc1ccn(NCS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000029040400 563091348 /nfs/dbraw/zinc/09/13/48/563091348.db2.gz JIGPMUMTDSUAJS-UHFFFAOYSA-N 1 0 467.551 1.275 1 0 JDAFRO CN(C)S(=O)(=O)c1cc2c(cc1CC(=O)N(C)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1)OCO2 ZINC000029042550 563091822 /nfs/dbraw/zinc/09/18/22/563091822.db2.gz QHBZVLDXKCSSNW-VQTJNVASSA-N 1 0 489.594 1.474 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCc1ccccc1 ZINC000029050173 563092864 /nfs/dbraw/zinc/09/28/64/563092864.db2.gz ZVLDTVIDJSGVPL-JOCHJYFZSA-N 1 0 493.612 1.924 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCNC(=O)CCc1cccc(O)c1 ZINC000029049980 563092887 /nfs/dbraw/zinc/09/28/87/563092887.db2.gz RCPRUCMGGNUHDV-OAQYLSRUSA-N 1 0 495.584 1.239 1 0 JDAFRO [NH3+]CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000029331103 563100596 /nfs/dbraw/zinc/10/05/96/563100596.db2.gz ITIWBHIPCRKAIO-XWGVYQGASA-N 1 0 491.592 1.690 1 0 JDAFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(C)(C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000029416907 563103750 /nfs/dbraw/zinc/10/37/50/563103750.db2.gz OYTSMVHOQRRXEK-VXKWHMMOSA-N 1 0 454.571 1.411 1 0 JDAFRO C[n+]1cccc(C(=O)OCCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 ZINC000029468786 563104318 /nfs/dbraw/zinc/10/43/18/563104318.db2.gz HHFHPPXKPJTOLH-JAXLGGSGSA-O 1 0 498.581 1.001 1 0 JDAFRO CCCn1c2[nH]c(-c3ccc(OCC(=O)N(C)CC[NH+](C)C)cc3)nc2c(=O)n(CCC)c1=O ZINC000029486202 563105614 /nfs/dbraw/zinc/10/56/14/563105614.db2.gz IFPPHMUEGHHLCF-UHFFFAOYSA-N 1 0 470.574 1.772 1 0 JDAFRO CS(=O)(=O)N(CCNS(=O)(=O)c1ccccc1)[C@@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1 ZINC000029487949 563105666 /nfs/dbraw/zinc/10/56/66/563105666.db2.gz MTXBACSVBMJQHO-KNQAVFIVSA-N 1 0 463.625 1.988 1 0 JDAFRO CCOCC[NH+](CCOCC)C[C@@H](C(=O)Oc1c(OC)cccc1OC)N1CCOCC1 ZINC000029565689 563107368 /nfs/dbraw/zinc/10/73/68/563107368.db2.gz YEZCNFMFSFAXNO-IBGZPJMESA-N 1 0 454.564 1.685 1 0 JDAFRO CCN(CC[NH+](C)C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1 ZINC000034251721 563112812 /nfs/dbraw/zinc/11/28/12/563112812.db2.gz YLBFKSSPFIKDLO-UHFFFAOYSA-N 1 0 469.571 1.945 1 0 JDAFRO CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)c(-c3cc(F)ccc3Br)c2C[NH3+])CC1 ZINC000034663112 563114638 /nfs/dbraw/zinc/11/46/38/563114638.db2.gz PPJPCHRLGTVRBJ-UHFFFAOYSA-N 1 0 491.365 1.411 1 0 JDAFRO Cc1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@H](CC2CCCCC2)[NH2+]CC(=O)[O-])sc1C(N)=[NH2+] ZINC000034803964 563116328 /nfs/dbraw/zinc/11/63/28/563116328.db2.gz GJKMIUMNDMWVGF-ROUUACIJSA-N 1 0 475.615 1.737 1 0 JDAFRO COc1ccc2c(c1)N(CCN1CCC([NH2+]Cc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CC2 ZINC000034845901 563116810 /nfs/dbraw/zinc/11/68/10/563116810.db2.gz QOFAUIFSWFPIDC-UHFFFAOYSA-N 1 0 465.554 1.955 1 0 JDAFRO CCCn1c2[nH]c(C34CCC(C(=O)NCC[NH+](C)C)(CC3)CC4)nc2c(=O)n(CCC)c1=O ZINC000036124111 563122389 /nfs/dbraw/zinc/12/23/89/563122389.db2.gz VUNOGVXKRYEQTC-UHFFFAOYSA-N 1 0 458.607 1.976 1 0 JDAFRO CC(C)[C@@H]([NH2+]CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000036179079 563123539 /nfs/dbraw/zinc/12/35/39/563123539.db2.gz RGZRIGHDUGTQLR-PZJWPPBQSA-N 1 0 453.543 1.013 1 0 JDAFRO CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCC[N@@H+]1C[C@@H](O)[C@H](O)[C@@H](CO)C1 ZINC000036184817 563123789 /nfs/dbraw/zinc/12/37/89/563123789.db2.gz FPNYWTGAMVGVQB-IHLLOCCUSA-N 1 0 479.643 1.390 1 0 JDAFRO CCCOC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5 ZINC000036215760 563124234 /nfs/dbraw/zinc/12/42/34/563124234.db2.gz VSKUDKZDADPATC-MFNXQVDISA-N 1 0 482.577 1.951 1 0 JDAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C2CCCCC2)CC1 ZINC000036248173 563124995 /nfs/dbraw/zinc/12/49/95/563124995.db2.gz JVHMDHHJHBRPMS-NRFANRHFSA-N 1 0 487.645 1.654 1 0 JDAFRO CSCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C)CC(C)C ZINC000036286726 563125468 /nfs/dbraw/zinc/12/54/68/563125468.db2.gz VSKFBIBWZDLGMN-MNEFBYGVSA-N 1 0 452.621 1.167 1 0 JDAFRO COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC([NH+]3CCN(C)CC3)CC2)c(C)c1 ZINC000036411711 563129958 /nfs/dbraw/zinc/12/99/58/563129958.db2.gz SPJUATQTHVQRDT-UHFFFAOYSA-N 1 0 496.674 1.188 1 0 JDAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)C[C@H](NC(=O)c3ccccc3)C2=O)CC1 ZINC000038157709 563132954 /nfs/dbraw/zinc/13/29/54/563132954.db2.gz KHLVSEYSAPQFEE-FQEVSTJZSA-N 1 0 450.539 1.765 1 0 JDAFRO COCCOc1cnc2c(c1)C[N@@H+](CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)CC2 ZINC000038481205 563134861 /nfs/dbraw/zinc/13/48/61/563134861.db2.gz WTVGRQMKZKEDRJ-UHFFFAOYSA-N 1 0 475.513 1.795 1 0 JDAFRO O=C(Cn1ccc(=O)[nH]c1=O)N(CCO)CC[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000040406244 563140100 /nfs/dbraw/zinc/14/01/00/563140100.db2.gz AJVQPSILOBTNLL-UHFFFAOYSA-N 1 0 498.583 1.939 1 0 JDAFRO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=[NH+]C[C@@H](C(N)=O)N3)[C@H]2SC1 ZINC000040465933 563144213 /nfs/dbraw/zinc/14/42/13/563144213.db2.gz IZALNCRKQPVXHH-YZZKKUAISA-N 1 0 491.573 1.280 1 0 JDAFRO [NH3+]CCC[C@H](NC(=O)[C@@H]([NH3+])C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000040556793 563145292 /nfs/dbraw/zinc/14/52/92/563145292.db2.gz BFQFLTCIZRHJBI-ONTIZHBOSA-N 1 0 452.555 1.445 1 0 JDAFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@@H](c4ccc(C[NH2+]CCO)cc4)C3)[C@H](C)[C@H]12 ZINC000040639965 563147215 /nfs/dbraw/zinc/14/72/15/563147215.db2.gz MKOKBHRAKWSWOC-PFBSIADCSA-N 1 0 461.584 1.058 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](CCC(F)(F)c1ccccc1)c1nnnn1CCOC(=O)NCCCCO ZINC000040863144 563150501 /nfs/dbraw/zinc/15/05/01/563150501.db2.gz ATQNZOMJKQGZHT-QGZVFWFLSA-N 1 0 497.547 1.639 1 0 JDAFRO CC(=O)O[C@]12C=C(C)[C@H]([C@H]3C(=O)N(CCCC[NH+]4CCN(c5ncccn5)CC4)C(=O)[C@@H]31)[C@H](C)C2 ZINC000040898477 563154345 /nfs/dbraw/zinc/15/43/45/563154345.db2.gz NKEKMFGQCZYHDW-XBTVQFBPSA-N 1 0 481.597 1.898 1 0 JDAFRO COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1Cc2c([nH]c3ccccc32)CN1C(=O)OC(C)(C)C ZINC000040918586 563156418 /nfs/dbraw/zinc/15/64/18/563156418.db2.gz KCBPZKAATBNRSC-HKUYNNGSSA-N 1 0 486.573 1.751 1 0 JDAFRO COc1c(C)cnc(CN2CC(=O)N([C@H](C)C(=O)NCC[NH+](C)C)c3c(Cl)nc(N)nc32)c1C ZINC000043076247 563166718 /nfs/dbraw/zinc/16/67/18/563166718.db2.gz KYOZHNPREAVXSZ-CQSZACIVSA-N 1 0 490.996 1.152 1 0 JDAFRO Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CC[N@@H+](C3CC3)CC2(C)C)cc1 ZINC000043169898 563168005 /nfs/dbraw/zinc/16/80/05/563168005.db2.gz VHJKPIKQKYEFLV-UXHICEINSA-N 1 0 460.600 1.725 1 0 JDAFRO O=c1cnc2ccc(F)c3c2n1C[C@H]3CN1CCC([NH2+]Cc2cc3c(nn2)OCCO3)CC1 ZINC000043175572 563168137 /nfs/dbraw/zinc/16/81/37/563168137.db2.gz FZGJMHRVDWQTDA-CQSZACIVSA-N 1 0 452.490 1.448 1 0 JDAFRO COc1ccc2nccc(CC[N@H+]3C[C@@H](CNCc4ccc5c(n4)NC(=O)CS5)[C@H](O)C3)c2n1 ZINC000045195875 563177686 /nfs/dbraw/zinc/17/76/86/563177686.db2.gz LKLIKCWTSLVFQZ-VQIMIIECSA-N 1 0 480.594 1.703 1 0 JDAFRO CC1=C(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)C(=O)N(NS(=O)(=O)Cc2ccccc2)CC1 ZINC000045258613 563182961 /nfs/dbraw/zinc/18/29/61/563182961.db2.gz YCEXFGYNUUVBIA-UHFFFAOYSA-N 1 0 469.567 1.560 1 0 JDAFRO CC1(C)O[C@@H]2[C@H](CN3CCN(C(N)=[NH2+])C3=O)O[C@H](CC(=O)NCCc3c[nH]c4ccccc34)[C@@H]2O1 ZINC000049088354 563201675 /nfs/dbraw/zinc/20/16/75/563201675.db2.gz YKLQLVYNTFHTHL-YXYSEUPNSA-N 1 0 484.557 1.135 1 0 JDAFRO CC(=O)O[C@H](C)CNC(=O)C[C@H]1O[C@@H](C[NH2+]CCc2nc3ccccc3[nH]2)[C@H]2OC(C)(C)O[C@@H]12 ZINC000049089430 563201957 /nfs/dbraw/zinc/20/19/57/563201957.db2.gz YTOMHMPXLBPXEF-FDIKESKOSA-N 1 0 474.558 1.440 1 0 JDAFRO C[N@H+]([C@@H](CC(=O)[O-])C(=O)N1CCCC[C@H]1CCOC1CCN(C(N)=[NH2+])CC1)[C@H]1CCCOC1 ZINC000058590243 563208039 /nfs/dbraw/zinc/20/80/39/563208039.db2.gz ACLQXZYEHGWULL-BJLQDIEVSA-N 1 0 467.611 1.086 1 0 JDAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(O)cc1)N(C)[C@H]2c1ccc(O)cc1 ZINC000058662367 563208690 /nfs/dbraw/zinc/20/86/90/563208690.db2.gz LVSYUBVMKIAVCP-OTLGMJNYSA-N 1 0 468.506 1.659 1 0 JDAFRO O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1 ZINC000060245227 563209398 /nfs/dbraw/zinc/20/93/98/563209398.db2.gz VJVBZXRLYHVXIQ-DEOSSOPVSA-N 1 0 467.501 1.157 1 0 in-vitro JDAFRO O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000004035250 194371329 /nfs/dbraw/zinc/37/13/29/194371329.db2.gz DFMRSLQEHPZNJA-UHFFFAOYSA-N 1 0 493.583 1.975 3 0 JDAFRO CC[N@@H+]1C[C@]2(OC(C)=O)CC[C@H](OC)[C@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@H]([C@@H]13)[C@@H](OC)[C@@H]42 ZINC000095909399 560059835 /nfs/dbraw/zinc/05/98/35/560059835.db2.gz QJFLONCXTWEFKX-JOOOJOJBSA-N 1 0 479.614 1.479 1 0 biogenic,in-vitro JDAFRO CC[N@@H+]1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H]([C@H](OC)[C@@H]32)[C@@H]14 ZINC000085489097 560075630 /nfs/dbraw/zinc/07/56/30/560075630.db2.gz RVSYWRBZSPBTQV-DKHSYLGWSA-N 1 0 479.614 1.073 1 0 biogenic,in-vitro JDAFRO CC/C=C1/C[C@H]2[C@@H](OC)Nc3ccc(O[C@H]4O[C@@H](C)[C@@H]([NH2+]C)[C@](C)(O)[C@H]4O)cc3C(=O)N2C1 ZINC000013367602 560214980 /nfs/dbraw/zinc/21/49/80/560214980.db2.gz MOZKTLDMJSXLBW-BPHIKAFYSA-N 1 0 461.559 1.459 1 0 in-vitro JDAFRO CC(C)=CCn1c(N2CCC[C@H]([NH3+])C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000001490934 562920344 /nfs/dbraw/zinc/92/03/44/562920344.db2.gz RWNXMLKAIWDHLU-SFHVURJKSA-N 1 0 450.543 1.673 1 0 JDAFRO O=C(NCC[NH2+]C[C@H](O)COc1ccc(CCOCCOCC2CC2)cc1)N1CCC(O)CC1 ZINC000003786341 562928069 /nfs/dbraw/zinc/92/80/69/562928069.db2.gz IWACLEHDBMHXHC-QHCPKHFHSA-N 1 0 479.618 1.168 1 0 JDAFRO NS(=O)(=O)c1cccc(COCCOCCCCCC[NH2+]C[C@H](O)c2ccc(O)c(CO)c2)c1 ZINC000003991625 562931753 /nfs/dbraw/zinc/93/17/53/562931753.db2.gz DAXMEJMNFJTTSO-DEOSSOPVSA-N 1 0 496.626 1.949 1 0 JDAFRO CC[NH+](CC)CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000008596623 562944571 /nfs/dbraw/zinc/94/45/71/562944571.db2.gz QKVLCWQPSPWTES-UHFFFAOYSA-N 1 0 464.588 1.021 1 0 JDAFRO COc1cc(N)c(Cl)cc1C(=O)NC1CCN(C(=O)C2CCN(C(=O)CCC[NH3+])CC2)CC1 ZINC000013439985 562962886 /nfs/dbraw/zinc/96/28/86/562962886.db2.gz RQNVLUBZLOJGAT-UHFFFAOYSA-N 1 0 480.009 1.629 1 0 JDAFRO COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(N)=[NH2+])cc3OC)c2=O)c1 ZINC000013440731 562963148 /nfs/dbraw/zinc/96/31/48/562963148.db2.gz KLBBHAHSBBTWTB-UHFFFAOYSA-N 1 0 499.549 1.267 1 0 JDAFRO Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(N)=[NH2+])s1 ZINC000013440735 562963186 /nfs/dbraw/zinc/96/31/86/562963186.db2.gz MHZINYCTUDNOIC-UHFFFAOYSA-N 1 0 473.580 1.761 1 0 JDAFRO NC(=[NH2+])N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@H](CC(=O)[O-])[NH2+]C2CCCCC2)CC1 ZINC000013473942 562966545 /nfs/dbraw/zinc/96/65/45/562966545.db2.gz LCHMMJLUMQIARI-ICSRJNTNSA-N 1 0 451.612 1.898 1 0 JDAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000013478592 562967270 /nfs/dbraw/zinc/96/72/70/562967270.db2.gz KHMNQJDESQDVPF-FKBYEOEOSA-N 1 0 452.555 1.083 1 0 JDAFRO CS(=O)(=O)Nc1ccc(C[C@@H]2NC(=O)N(CCc3ccc4[nH]cc(CC[NH3+])c4c3)C2=O)cc1 ZINC000013603527 562978527 /nfs/dbraw/zinc/97/85/27/562978527.db2.gz GMECVPUOVDTBIV-NRFANRHFSA-N 1 0 469.567 1.746 1 0 JDAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2ccccc2-c2c1ccc[n+]2[O-] ZINC000013641400 562980172 /nfs/dbraw/zinc/98/01/72/562980172.db2.gz XOJCPVJGVGUPFK-NVQXNPDNSA-N 1 0 492.963 1.956 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CS(=O)(=O)c3ccccc32)CC1 ZINC000013687633 562984624 /nfs/dbraw/zinc/98/46/24/562984624.db2.gz HZHZGPFRBYYBPM-OAQYLSRUSA-N 1 0 499.633 1.773 1 0 JDAFRO COC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH3+])Cc1c(C)cc(O)cc1C ZINC000013802643 562994609 /nfs/dbraw/zinc/99/46/09/562994609.db2.gz GPPNBBJPBBWGSB-SSKFGXFMSA-N 1 0 453.539 1.510 1 0 JDAFRO CNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH3+])Cc1c(C)cc(O)cc1C ZINC000013802641 562994671 /nfs/dbraw/zinc/99/46/71/562994671.db2.gz RJRJGVKPIDBULD-SSKFGXFMSA-N 1 0 452.555 1.083 1 0 JDAFRO C[NH2+][C@@H](CC(C)C)C(=O)N1CC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1 ZINC000013862037 563002707 /nfs/dbraw/zinc/00/27/07/563002707.db2.gz FENBNSNVOOUUMD-ACRUOGEOSA-N 1 0 474.602 1.858 1 0 JDAFRO C[C@@H](C(=O)N(CC[NH3+])CC1CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950010 563007040 /nfs/dbraw/zinc/00/70/40/563007040.db2.gz CJKICYYTZSOGRG-BTYIYWSLSA-N 1 0 493.029 1.958 1 0 JDAFRO C[NH+]1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)[C@H](O)c3ccccc3)C4)cc2)CC1 ZINC000014951637 563007241 /nfs/dbraw/zinc/00/72/41/563007241.db2.gz KGHHVSJZWGWWDG-JOCHJYFZSA-N 1 0 460.538 1.990 1 0 JDAFRO O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CC[NH+](C2CCCCC2)CC1 ZINC000020761044 563016568 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581092736 /nfs/dbraw/zinc/09/27/36/581092736.db2.gz JMCSMHDKXZIFQR-GIRPNKPCSA-N 1 0 481.593 1.884 1 0 JDAFRO CNC(=[NH2+])N1C=C[C@H](C[NH2+]C)[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@@]4(O)C[C@]32[C@@H](CC1)CCCCC4=O ZINC000103524622 291457473 /nfs/dbraw/zinc/45/74/73/291457473.db2.gz WFGBPHJPDNTMIG-VYKMQJMMSA-N 1 0 456.587 1.867 1 0 biogenic,in-vitro JDAFRO Cc1sc2ncn(CC(=O)NCC[NH+](C)C)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000002601873 526898048 /nfs/dbraw/zinc/89/80/48/526898048.db2.gz YJGBTFMRPBBOAZ-KBPBESRZSA-N 1 0 469.633 1.111 1 0 JDAFRO Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(N)=[NH2+])c(F)c1 ZINC000001909869 562924139 /nfs/dbraw/zinc/92/41/39/562924139.db2.gz MUCFNOZSTPFMCD-UHFFFAOYSA-N 1 0 485.541 1.838 1 0 JDAFRO NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C=O)CC2)c1 ZINC000003834130 562929570 /nfs/dbraw/zinc/92/95/70/562929570.db2.gz CCIUEYWVRCQMRD-QHCPKHFHSA-N 1 0 493.589 1.314 1 0 JDAFRO CC(C)=CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000003839155 562929652 /nfs/dbraw/zinc/92/96/52/562929652.db2.gz RWNXMLKAIWDHLU-GOSISDBHSA-N 1 0 450.543 1.673 1 0 JDAFRO CC1CCN(S(=O)(=O)N2CCC(C(=O)N3CCC([N@H+](C)C[C@H]4CCCO4)CC3)CC2)CC1 ZINC000006577287 562937740 /nfs/dbraw/zinc/93/77/40/562937740.db2.gz ZXOLJXKZLCDVJP-JOCHJYFZSA-N 1 0 470.680 1.777 3 0 aggregator JDAFRO C[C@@H]([NH2+][C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccccc1)C(=O)[O-] ZINC000012502561 562960338 /nfs/dbraw/zinc/96/03/38/562960338.db2.gz HDGWGGCPTVXRNA-QMMLZNLJSA-N 1 0 482.585 1.437 1 0 in-vivo JDAFRO CS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000013440087 562962907 /nfs/dbraw/zinc/96/29/07/562962907.db2.gz UQMOAGGBXALCSZ-UXHICEINSA-N 1 0 477.631 1.466 1 0 JDAFRO NC(=[NH2+])N1CCC(OCC[C@H]2CCCCN2C(=O)[C@@H](Cc2ccccc2)[NH2+]CC(=O)[O-])CC1 ZINC000013473941 562966532 /nfs/dbraw/zinc/96/65/32/562966532.db2.gz GHWRBBJQCGYAEU-TZIWHRDSSA-N 1 0 459.591 1.418 1 0 JDAFRO NC(=[NH2+])c1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000013487238 562967694 /nfs/dbraw/zinc/96/76/94/562967694.db2.gz RDSVRCGNSLPORJ-UHFFFAOYSA-N 1 0 462.495 1.513 1 0 JDAFRO Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C[NH3+])cc1 ZINC000013553582 562973432 /nfs/dbraw/zinc/97/34/32/562973432.db2.gz UZFODHVVPGWYEM-UHFFFAOYSA-N 1 0 454.552 1.874 1 0 JDAFRO Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1CC[NH3+] ZINC000013553586 562973450 /nfs/dbraw/zinc/97/34/50/562973450.db2.gz DSOXJQNFIZXIFQ-UHFFFAOYSA-N 1 0 468.579 1.916 1 0 JDAFRO Nc1nc(N2CCN3C[C@@H](C[NH2+]Cc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585869 562976477 /nfs/dbraw/zinc/97/64/77/562976477.db2.gz YUWUNBIALAFOFR-MSOLQXFVSA-N 1 0 460.546 1.447 1 0 JDAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2ccccc2-c2ccc[n+]([O-])c21 ZINC000013641378 562980141 /nfs/dbraw/zinc/98/01/41/562980141.db2.gz NEQCFLXQXXENDD-NVQXNPDNSA-N 1 0 492.963 1.956 1 0 JDAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2ccc[n+]([O-])c21 ZINC000013641375 562980175 /nfs/dbraw/zinc/98/01/75/562980175.db2.gz NEQCFLXQXXENDD-BKMJKUGQSA-N 1 0 492.963 1.956 1 0 JDAFRO CS(=O)(=O)NCc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CC[NH3+])c3c2)CC1 ZINC000013743224 562987670 /nfs/dbraw/zinc/98/76/70/562987670.db2.gz WLZMILLXHAVQCT-UHFFFAOYSA-N 1 0 485.610 1.446 1 0 JDAFRO NC(=[NH2+])c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c1 ZINC000013800347 562993951 /nfs/dbraw/zinc/99/39/51/562993951.db2.gz JZYCCVRLQKHTCR-HNNXBMFYSA-N 1 0 460.541 1.349 1 0 JDAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CC[C@@H]2C[NH2+]CC[C@@H]2C(=O)N[C@@H](C)C(=O)N1 ZINC000014960581 563008326 /nfs/dbraw/zinc/00/83/26/563008326.db2.gz WYRQQFDMLRUZJT-YOZOANEFSA-N 1 0 496.718 1.588 1 0 JDAFRO CNC(=O)CNC(=O)CCOc1ccccc1C[NH2+]C[C@H](O)c1cc(Br)cs1 ZINC000014966979 563009400 /nfs/dbraw/zinc/00/94/00/563009400.db2.gz KIVGCURBFFRTJN-HNNXBMFYSA-N 1 0 470.389 1.965 1 0 JDAFRO CCC[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)CC1 ZINC000020327757 563015957 /nfs/dbraw/zinc/01/59/57/563015957.db2.gz WQKOJVUJQYBYTG-UHFFFAOYSA-N 1 0 450.561 1.086 3 0 aggregator JDAFRO CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000020284916 563015994 /nfs/dbraw/zinc/01/59/94/563015994.db2.gz HHVPOEPOTODUTD-OAQYLSRUSA-N 1 0 478.615 1.911 3 0 JDAFRO Cc1nccn1-c1ccc(OCC[NH2+]C[C@H](O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1 ZINC000026026532 563022122 /nfs/dbraw/zinc/02/21/22/563022122.db2.gz UMGITWPLWLKFLA-NRFANRHFSA-N 1 0 474.583 1.985 1 0 JDAFRO [NH3+][C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O ZINC000026569942 563029933 /nfs/dbraw/zinc/02/99/33/563029933.db2.gz ZXAYJXSTNXHBQI-UIPNDDLNSA-N 1 0 459.590 1.893 1 0 JDAFRO COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4cc(C(N)=[NH2+])ccc4N)C3=O)cc2c1 ZINC000026570000 563029968 /nfs/dbraw/zinc/02/99/68/563029968.db2.gz BKODMNIABFWKMF-OAQYLSRUSA-N 1 0 467.551 1.794 1 0 JDAFRO COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CC[N@@H+]4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43 ZINC000026661547 563032817 /nfs/dbraw/zinc/03/28/17/563032817.db2.gz GKPYWRMVBPHFHA-ZNKILWFQSA-N 1 0 456.495 1.934 1 0 JDAFRO COc1ccc2sc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(N)=[NH2+])ccc4N)C3=O)cc2n1 ZINC000026664310 563032921 /nfs/dbraw/zinc/03/29/21/563032921.db2.gz ZENQPOAIMJIBQI-AWEZNQCLSA-N 1 0 474.568 1.251 1 0 JDAFRO CS(=O)(=O)Nc1ccc(OC[C@@H](O)C[NH2+]CCNC(=O)c2ccc(-n3ccnc3)cc2)cc1 ZINC000026734736 563034333 /nfs/dbraw/zinc/03/43/33/563034333.db2.gz BQOIBCUHZLZXDB-FQEVSTJZSA-N 1 0 473.555 1.003 1 0 JDAFRO [NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1 ZINC000026821994 563035783 /nfs/dbraw/zinc/03/57/83/563035783.db2.gz VZAGWUFIJOYRPO-VQTJNVASSA-N 1 0 467.961 1.883 1 0 JDAFRO COC(=O)COc1ccc(C(=O)CN(C)C(=O)c2ccc(C(=[NH2+])NO)cc2)cc1OCC(=O)OC ZINC000026842953 563036932 /nfs/dbraw/zinc/03/69/32/563036932.db2.gz YGBGOBRRVFAVGC-UHFFFAOYSA-N 1 0 487.465 1.049 1 0 JDAFRO CC[NH2+]CCc1c2c(nc3cc4c(cc31)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000026950667 563037904 /nfs/dbraw/zinc/03/79/04/563037904.db2.gz WFCZBHDPCDYMGH-VWLOTQADSA-N 1 0 463.490 1.960 1 0 JDAFRO Cn1cc(NC(=O)c2cc(NC(=O)C(Cl)(Cl)Cl)cn2C)cc1C(=O)NCCC(N)=[NH2+] ZINC000027095083 563039738 /nfs/dbraw/zinc/03/97/38/563039738.db2.gz WAPZDCJKZIMLCV-UHFFFAOYSA-N 1 0 476.752 1.980 1 0 JDAFRO COc1ccccc1OC[C@H](O)C[NH2+]CCC(=O)Nc1ccc(C2=NNC(=O)C[C@@H]2C)cc1 ZINC000027103187 563040070 /nfs/dbraw/zinc/04/00/70/563040070.db2.gz WORIMAVEOZDMHV-QFBILLFUSA-N 1 0 454.527 1.913 1 0 JDAFRO CN1C=C(C(=O)Nc2ccn([C@H]3CC[C@@H](COC(=O)C4=CC=C[N@H+](C)C4)O3)c(=O)n2)C=CC1 ZINC000027620311 563047178 /nfs/dbraw/zinc/04/71/78/563047178.db2.gz HRZHOGRMGHEZHQ-AZUAARDMSA-N 1 0 453.499 1.174 1 0 JDAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(OCc3c(C(N)=O)no[n+]3[O-])c2)C1C(=O)OC ZINC000027623217 563047364 /nfs/dbraw/zinc/04/73/64/563047364.db2.gz ZBTARPNSCPWCMV-FABDANFUSA-N 1 0 458.427 1.407 1 0 JDAFRO Cn1c2ncn(CCCN3CC[NH+](CCCCOc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000027714104 563050037 /nfs/dbraw/zinc/05/00/37/563050037.db2.gz NGZZFODZUXEOPL-UHFFFAOYSA-N 1 0 454.575 1.301 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)c1ccccc1[C@@H](O)[C@H]2O ZINC000027744244 563051055 /nfs/dbraw/zinc/05/10/55/563051055.db2.gz IBPUDNIYZLPLNM-WXFUMESZSA-N 1 0 490.604 1.901 1 0 JDAFRO CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2cc4c(cc2c(C[n+]2ccn(C)c2)c1C3)OCO4 ZINC000027769667 563051734 /nfs/dbraw/zinc/05/17/34/563051734.db2.gz CXCBFRJEPZDRIX-SANMLTNESA-N 1 0 487.492 1.483 1 0 JDAFRO CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[NH2+]CCOC(C)=O ZINC000027987878 563053803 /nfs/dbraw/zinc/05/38/03/563053803.db2.gz ZCASKJBLWLEZOT-AREMUKBSSA-N 1 0 477.517 1.775 1 0 JDAFRO CCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](C[N@@H+]2CC[C@H](O)C2)c2ccccc2)cc1 ZINC000028477684 563066197 /nfs/dbraw/zinc/06/61/97/563066197.db2.gz VLUBSONQHCTUPR-XZOQPEGZSA-N 1 0 459.612 1.935 1 0 JDAFRO CN(C(=O)[C@@H]1Cc2cc(NS(C)(=O)=O)ccc2O1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000028530418 563068758 /nfs/dbraw/zinc/06/87/58/563068758.db2.gz YQHGOBDJEDJFJK-VWPQPMDRSA-N 1 0 459.568 1.628 1 0 JDAFRO COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCCN4CC[NH+](C)CC4)ccc3c2=O)cc1 ZINC000028641170 563072433 /nfs/dbraw/zinc/07/24/33/563072433.db2.gz CQLXRUJASOKPON-UHFFFAOYSA-N 1 0 451.527 1.055 1 0 JDAFRO COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CC[NH+](C)CC4)ccc3c2=O)c1 ZINC000028641531 563072647 /nfs/dbraw/zinc/07/26/47/563072647.db2.gz MGMRYGBXDGFGKI-UHFFFAOYSA-N 1 0 465.554 1.114 1 0 JDAFRO CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC[NH+]1CCN(c2ccccc2OC)CC1 ZINC000028652702 563074083 /nfs/dbraw/zinc/07/40/83/563074083.db2.gz FDLUDVDKQLZDHH-UHFFFAOYSA-N 1 0 470.574 1.443 1 0 JDAFRO CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1C[C@@H]1CCC[NH2+]1 ZINC000028652993 563074149 /nfs/dbraw/zinc/07/41/49/563074149.db2.gz VJTJOQYHVXAAPF-SCYJSFNGSA-O 1 0 463.605 1.415 1 0 JDAFRO CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1CCCNC(C)=[NH2+] ZINC000028653018 563074169 /nfs/dbraw/zinc/07/41/69/563074169.db2.gz ZRTIEVLCLFXALA-IRHXVLAXSA-O 1 0 478.620 1.640 1 0 JDAFRO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)OCOCOCOCOCOCO)cc1 ZINC000028756791 563077794 /nfs/dbraw/zinc/07/77/94/563077794.db2.gz PDODDYDGBPIIEO-UHFFFAOYSA-N 1 0 460.480 1.554 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnn(Cc2ccccc2NS(C)(=O)=O)n1 ZINC000028825013 563082078 /nfs/dbraw/zinc/08/20/78/563082078.db2.gz PXXWQUHTWRHBCK-LJQANCHMSA-N 1 0 487.586 1.204 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(=O)NCCc1ccccc1 ZINC000028824989 563082097 /nfs/dbraw/zinc/08/20/97/563082097.db2.gz NKTAMECGPOUCQU-OAQYLSRUSA-N 1 0 479.585 1.534 1 0 JDAFRO COC(=O)[C@@H](c1ccccc1)n1nnc([C@@H](COCc2ccccc2)NC(=O)C(C)(C)[NH3+])n1 ZINC000028825080 563082146 /nfs/dbraw/zinc/08/21/46/563082146.db2.gz GDALGIMYCYQPDB-RTBURBONSA-N 1 0 452.515 1.547 1 0 JDAFRO Cc1ccc(C[NH2+]C[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(N)=O)c(C)c1 ZINC000028952300 563087453 /nfs/dbraw/zinc/08/74/53/563087453.db2.gz KEUFKEFYFXTLDW-GOSISDBHSA-N 1 0 450.461 1.812 1 0 JDAFRO [NH3+][C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1Cn1cncn1)Cc1cc(F)c(F)cc1F ZINC000028959168 563088756 /nfs/dbraw/zinc/08/87/56/563088756.db2.gz ALGBOHOONNECEK-ABAIWWIYSA-N 1 0 488.396 1.849 1 0 JDAFRO C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)C[N@H+](C)[C@@H](C)[C@@H](O)c1ccccc1 ZINC000029039802 563091208 /nfs/dbraw/zinc/09/12/08/563091208.db2.gz BVVNIEMHJMWNCD-QMKUDKLTSA-N 1 0 453.547 1.802 1 0 JDAFRO C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)C[N@H+](C)[C@H](C)[C@@H](O)c1ccccc1 ZINC000029039850 563091307 /nfs/dbraw/zinc/09/13/07/563091307.db2.gz BVVNIEMHJMWNCD-WWEWDKITSA-N 1 0 453.547 1.802 1 0 JDAFRO CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[NH3+])[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21 ZINC000029124586 563094403 /nfs/dbraw/zinc/09/44/03/563094403.db2.gz GHTFLYTUQYHZGO-XIXRRVGJSA-N 1 0 451.487 1.647 1 0 JDAFRO CNC(=O)Nc1ccc(C(=O)NC[C@H](C)[NH2+]C[C@H](O)COc2cccc3c2OCCO3)cc1 ZINC000029214249 563098657 /nfs/dbraw/zinc/09/86/57/563098657.db2.gz KNAXONAKIAUODB-YJBOKZPZSA-N 1 0 458.515 1.357 1 0 JDAFRO CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCC(C)(C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000029415220 563103556 /nfs/dbraw/zinc/10/35/56/563103556.db2.gz OYTSMVHOQRRXEK-FGZHOGPDSA-N 1 0 454.571 1.411 1 0 JDAFRO CCCn1c2[nH]c(-c3ccc(OCC(=O)NCC[NH+](C)C)cc3)nc2c(=O)n(CCC)c1=O ZINC000029556244 563106618 /nfs/dbraw/zinc/10/66/18/563106618.db2.gz ZSIDXAMDKOOKHN-UHFFFAOYSA-N 1 0 456.547 1.430 1 0 JDAFRO CCOCC[NH+](CCOCC)C[C@H](C(=O)Oc1c(OC)cccc1OC)N1CCOCC1 ZINC000029565686 563107381 /nfs/dbraw/zinc/10/73/81/563107381.db2.gz YEZCNFMFSFAXNO-LJQANCHMSA-N 1 0 454.564 1.685 1 0 JDAFRO COCCN(CCOC)[C@H](C[NH+](CCOC)CCOC)C(=O)Oc1c(OC)cccc1OC ZINC000029571096 563107764 /nfs/dbraw/zinc/10/77/64/563107764.db2.gz UPVZITHEUQCYDZ-LJQANCHMSA-N 1 0 472.579 1.167 1 0 JDAFRO Cc1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])sc1C(N)=[NH2+] ZINC000034803960 563116291 /nfs/dbraw/zinc/11/62/91/563116291.db2.gz GJKMIUMNDMWVGF-MSOLQXFVSA-N 1 0 475.615 1.737 1 0 JDAFRO C[C@H](O)c1ccc2c(c1)N(CCN1CCC([NH2+]Cc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 ZINC000034843634 563116802 /nfs/dbraw/zinc/11/68/02/563116802.db2.gz ZFJXFNJHYVVZQG-INIZCTEOSA-N 1 0 481.553 1.445 1 0 JDAFRO CC(=O)c1ccc2c(c1)N(CCN1CCC([NH2+]Cc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 ZINC000034843454 563116805 /nfs/dbraw/zinc/11/68/05/563116805.db2.gz HJOYSJFIOFFFHQ-UHFFFAOYSA-N 1 0 479.537 1.595 1 0 JDAFRO Cn1c2nc(N3CCOCC3)c(C[NH3+])c(-c3cc(F)ccc3Br)c2c(=O)n(C)c1=O ZINC000035922099 563121292 /nfs/dbraw/zinc/12/12/92/563121292.db2.gz PTGQTILYRYFWNL-UHFFFAOYSA-N 1 0 478.322 1.496 1 0 JDAFRO CC(C)C[C@H](NC(=O)C[NH2+]C[C@@H](Cc1ccccc1)c1ccccc1)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000036092925 563122101 /nfs/dbraw/zinc/12/21/01/563122101.db2.gz JMCSMHDKXZIFQR-GRSOWLQASA-N 1 0 481.593 1.884 1 0 JDAFRO NC(=[NH2+])c1ccc(CNC(=O)C2(NC(=O)C3([NH2+]CC(=O)[O-])CCCC3)Cc3ccccc3C2)cc1 ZINC000036107729 563122253 /nfs/dbraw/zinc/12/22/53/563122253.db2.gz HCFOEEBQYUNBBT-UHFFFAOYSA-N 1 0 477.565 1.228 1 0 JDAFRO Cc1c(C(N)=[NH2+])csc1CNC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-] ZINC000036107695 563122300 /nfs/dbraw/zinc/12/23/00/563122300.db2.gz YFEQOILVCDHIMA-MSOLQXFVSA-N 1 0 475.615 1.737 1 0 JDAFRO C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C[NH3+])CC[C@]43O)C2)[C@@H](O)[C@@H](O)[C@H]1O ZINC000036107888 563122425 /nfs/dbraw/zinc/12/24/25/563122425.db2.gz VPAJCNIPFWHYII-KOBSYVLXSA-N 1 0 467.647 1.932 1 0 JDAFRO CC[C@@H](C)C[C@@H]([NH2+]CC(=O)[O-])C(=O)NC1(C(=O)NCc2ccc(C(N)=[NH2+])cc2)Cc2ccccc2C1 ZINC000036179045 563123541 /nfs/dbraw/zinc/12/35/41/563123541.db2.gz MVGFWGOPAJYKTG-VGOFRKELSA-N 1 0 493.608 1.720 1 0 JDAFRO C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[N@@H+]1CCCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000036351346 563126854 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C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4[nH]cnc4c3)[C@H]21)C(C)(C)C ZINC000040865455 563150956 /nfs/dbraw/zinc/15/09/56/563150956.db2.gz HBIHHTINCMTJSZ-MXUFIIGOSA-N 1 0 468.602 1.811 1 0 JDAFRO CS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H]([NH3+])Cc2ccccc2F)cc1 ZINC000043021500 563165021 /nfs/dbraw/zinc/16/50/21/563165021.db2.gz HVTCAZLTNKUBSQ-MOPGFXCFSA-N 1 0 461.559 1.910 1 0 JDAFRO C[NH+]1CCN(c2nc3ccc(Cl)cc3c(NCCS(=O)(=O)N3CCOCC3)n2)CC1 ZINC000043206536 563168738 /nfs/dbraw/zinc/16/87/38/563168738.db2.gz HBXQVNIVIPIJFF-UHFFFAOYSA-N 1 0 454.984 1.109 1 0 JDAFRO COc1ccc2nccc(N3CCC(O)(CC[NH2+]Cc4ccc5c(n4)NC(=O)CO5)CC3)c2n1 ZINC000045193208 563176675 /nfs/dbraw/zinc/17/66/75/563176675.db2.gz XBJYKQMTABQNGL-UHFFFAOYSA-N 1 0 464.526 1.876 1 0 JDAFRO CS(=O)(=O)N1CC(c2noc([C@@H]3CCCN3C(=O)C[C@H]([NH3+])Cc3cc(F)c(F)cc3F)n2)C1 ZINC000045245946 563181849 /nfs/dbraw/zinc/18/18/49/563181849.db2.gz PVNYXURJZQIDKR-DYVFJYSZSA-N 1 0 487.504 1.469 1 0 JDAFRO COc1ccc(NC(=O)c2cc(NC(=O)C3([NH3+])CC3)c(=O)n(Cc3ccc(C(N)=O)cc3)c2)cc1 ZINC000045302095 563186046 /nfs/dbraw/zinc/18/60/46/563186046.db2.gz DXKGCRWJQLZZIT-UHFFFAOYSA-N 1 0 475.505 1.686 1 0 JDAFRO CC[NH+](CC)CCNC(=O)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000045349408 563191582 /nfs/dbraw/zinc/19/15/82/563191582.db2.gz HSGYRVYOYVOYMT-UHFFFAOYSA-N 1 0 461.010 1.902 1 0 JDAFRO Cc1c(C)c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(C)CCC[NH2+]4)CC3)c2)n[nH]c1=O ZINC000045365626 563192975 /nfs/dbraw/zinc/19/29/75/563192975.db2.gz NLDJQNDOIRHNPD-XMMPIXPASA-N 1 0 455.534 1.543 1 0 JDAFRO C[NH+](C)CCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1O ZINC000049808627 563204355 /nfs/dbraw/zinc/20/43/55/563204355.db2.gz OSSIMPPRXAZSQS-UHFFFAOYSA-N 1 0 454.552 1.567 1 0 JDAFRO CCc1cc(N(C)C)cc2nc(-c3cccnc3N3CCN(C4CC[NH+](C)CC4)CC3)oc(=O)c12 ZINC000053684774 563205895 /nfs/dbraw/zinc/20/58/95/563205895.db2.gz OQOBACZIQYUHJL-UHFFFAOYSA-N 1 0 476.625 1.779 1 0 JDAFRO [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O ZINC000058541878 563207222 /nfs/dbraw/zinc/20/72/22/563207222.db2.gz FWHRTJQKPZGSSY-ROUUACIJSA-N 1 0 460.893 1.621 1 0 JDAFRO CCCN1C(N2CCN(CC(=O)c3cc4ccccc4[nH]3)CC2)=[NH+][C@H]2[C@H]1C(=O)NC(=O)N2C ZINC000058575325 563207598 /nfs/dbraw/zinc/20/75/98/563207598.db2.gz LQAUJGPPVLPYJN-VQTJNVASSA-N 1 0 451.531 1.131 1 0 JDAFRO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@H](CC2CCCCC2)[NH2+]CC(=O)[O-])cc1 ZINC000036107679 581097207 /nfs/dbraw/zinc/09/72/07/581097207.db2.gz KVGJPCGVLIPRKV-PMACEKPBSA-N 1 0 455.559 1.367 1 0 JDAFRO CNC(=[NH2+])N1C=C[C@H](C[NH2+]CCO)[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@](O)(COC)[C@H]4CCC[C@H](CC1)[C@]342 ZINC000103524610 560051246 /nfs/dbraw/zinc/05/12/46/560051246.db2.gz BGGQOAZDFHQFCF-JRXBTKPLSA-N 1 0 488.629 1.143 1 0 biogenic,in-vitro JDAFRO C[C@@H]1[NH2+][C@H](CC[C@H](O)CCCCCC[C@](O)(C[NH2+][C@]2(C)CCN[C@H](N)C2)CC(=O)[O-])CC[C@H]1O ZINC000085487940 560075908 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/nfs/dbraw/zinc/97/55/21/562975521.db2.gz XWYMISKALGRNPG-UHFFFAOYSA-N 1 0 482.976 1.558 1 0 JDAFRO CS(=O)(=O)Nc1cccc(C[C@@H]2NC(=O)N(CCc3ccc4[nH]cc(CC[NH3+])c4c3)C2=O)c1 ZINC000013603535 562978530 /nfs/dbraw/zinc/97/85/30/562978530.db2.gz HUBAKLIKEZMVIG-NRFANRHFSA-N 1 0 469.567 1.746 1 0 JDAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2c[n+]([O-])ccc21 ZINC000013641387 562980227 /nfs/dbraw/zinc/98/02/27/562980227.db2.gz GVACNUIKZUGUGU-JYFHCDHNSA-N 1 0 492.963 1.956 1 0 in-vitro JDAFRO [NH3+][C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000013725276 562984797 /nfs/dbraw/zinc/98/47/97/562984797.db2.gz ZXAYJXSTNXHBQI-KDDYYSGWSA-N 1 0 459.590 1.893 1 0 JDAFRO NC(=[NH2+])c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C=O)CC2)c1 ZINC000013765419 562990514 /nfs/dbraw/zinc/99/05/14/562990514.db2.gz CCIUEYWVRCQMRD-HSZRJFAPSA-N 1 0 493.589 1.314 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccc(S(N)(=O)=O)cc2C1 ZINC000013780693 562991891 /nfs/dbraw/zinc/99/18/91/562991891.db2.gz NOQALONCKFRERG-OAQYLSRUSA-N 1 0 483.594 1.165 1 0 JDAFRO CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NCCN3CCOCC3)cn2)CC1 ZINC000013818479 562996915 /nfs/dbraw/zinc/99/69/15/562996915.db2.gz OOOWQKAGZJCKMJ-UHFFFAOYSA-N 1 0 481.601 1.321 1 0 JDAFRO CC(C)N(CC[NH3+])C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950007 563007105 /nfs/dbraw/zinc/00/71/05/563007105.db2.gz FBHQNSBRZXDZSA-YWZLYKJASA-N 1 0 481.018 1.957 1 0 JDAFRO CNC(=O)CNC(=O)CCOc1ccccc1C[NH2+]C[C@@H](O)c1cc(Br)cs1 ZINC000014966975 563009361 /nfs/dbraw/zinc/00/93/61/563009361.db2.gz KIVGCURBFFRTJN-OAHLLOKOSA-N 1 0 470.389 1.965 1 0 JDAFRO Cc1ccc(SC[C@H](CSCCO)OCn2cnc3c2NC(=[NH2+])NC32OCCO2)cc1 ZINC000017254922 563014007 /nfs/dbraw/zinc/01/40/07/563014007.db2.gz YYYNSRJDBKYOOT-HNNXBMFYSA-N 1 0 465.601 1.759 1 0 JDAFRO O=S1(=O)CCCNCCN(Cc2ccc(C[NH2+]Cc3ccccn3)cc2)CCNCCC1 ZINC000022451166 563017043 /nfs/dbraw/zinc/01/70/43/563017043.db2.gz VPPRJOSLYNKCND-UHFFFAOYSA-N 1 0 459.660 1.561 1 0 JDAFRO Cc1nccn1-c1ccc(OCC[NH2+]C[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)cc1 ZINC000026022712 563022063 /nfs/dbraw/zinc/02/20/63/563022063.db2.gz NLVFVPIEOROZTP-FQEVSTJZSA-N 1 0 460.556 1.961 1 0 JDAFRO NC(=[NH2+])c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1 ZINC000026652958 563032251 /nfs/dbraw/zinc/03/22/51/563032251.db2.gz VNBAVMHWKPMKEO-ZDUSSCGKSA-N 1 0 478.987 1.895 1 0 JDAFRO CS(=O)(=O)Nc1ccc(C(=O)NCC[NH2+]C[C@@H](O)COc2cccc3ccccc32)cc1 ZINC000026727854 563034065 /nfs/dbraw/zinc/03/40/65/563034065.db2.gz WGTVKHAVRPKNHC-HXUWFJFHSA-N 1 0 457.552 1.971 1 0 JDAFRO CS(=O)(=O)Nc1ccc(OC[C@H](O)C[NH2+]CCNC(=O)c2ccc(-n3ccnc3)cc2)cc1 ZINC000026734740 563034329 /nfs/dbraw/zinc/03/43/29/563034329.db2.gz BQOIBCUHZLZXDB-HXUWFJFHSA-N 1 0 473.555 1.003 1 0 JDAFRO COc1ccccc1OC[C@@H](O)C[NH2+]CCC(=O)Nc1ccc(C2=NNC(=O)C[C@@H]2C)cc1 ZINC000027103183 563040059 /nfs/dbraw/zinc/04/00/59/563040059.db2.gz WORIMAVEOZDMHV-LPHOPBHVSA-N 1 0 454.527 1.913 1 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/nfs/dbraw/zinc/20/86/53/563208653.db2.gz MPJWFQWKCYBJIT-ROUUACIJSA-N 1 0 487.354 1.591 1 0 JDAFRO CC(C)C[C@H](NC(=O)C[NH2+]C[C@H](Cc1ccccc1)c1ccccc1)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000253780340 581092713 /nfs/dbraw/zinc/09/27/13/581092713.db2.gz JMCSMHDKXZIFQR-RNLGNXJRSA-N 1 0 481.593 1.884 1 0 JDAFRO CCOC[C@]1(O)C[C@@]23C(=C1C(=O)[O-])C[C@@H](CC[C@H]2C)[C@@]31CN(C(=[NH2+])NC)C=C[C@@H]1C[NH2+]CCO ZINC000103524684 291455751 /nfs/dbraw/zinc/45/57/51/291455751.db2.gz QSEOEMTZGXNKRE-BOOFWMGTSA-N 1 0 476.618 1.143 1 0 biogenic,in-vitro JDAFRO Cc1c2cnn(CC(=O)NCCN3CC[NH+](C)CC3)c(=O)c2c(C)n1Cc1ccc(C)cc1 ZINC000020417178 525993443 /nfs/dbraw/zinc/99/34/43/525993443.db2.gz UYALIEZYWJCWIC-UHFFFAOYSA-N 1 0 450.587 1.535 1 0 JDAFRO COc1cc(/C=C/C(=O)OC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)ccc1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000095913566 560056652 /nfs/dbraw/zinc/05/66/52/560056652.db2.gz QVWPBWPQLTYKFZ-XAOGGWEDSA-N 1 0 491.581 1.722 1 0 biogenic,in-vitro JDAFRO CNC(=[NH2+])N[C@H](CCCC(=O)[C@@H](CCO)C(=O)CCc1ccc(O)c(OC)c1)CCn1ccnc1 ZINC000085627042 560068927 /nfs/dbraw/zinc/06/89/27/560068927.db2.gz GVKKPQQCQDIHBN-WOJBJXKFSA-O 1 0 488.609 1.459 1 0 biogenic,in-vitro JDAFRO C[C@H]1CC[C@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@]3(O)C[C@H](O)[C@@H]1[C@@]2(C)O ZINC000085531559 560073174 /nfs/dbraw/zinc/07/31/74/560073174.db2.gz IDFMBIWPULRZOJ-HAENJLEHSA-N 1 0 463.659 1.764 1 0 biogenic,in-vitro JDAFRO CC/C=C1/C[C@@H]2[C@@H](OC)Nc3ccc(O[C@H]4O[C@@H](C)[C@@H]([NH2+]C)[C@](C)(O)[C@H]4O)cc3C(=O)N2C1 ZINC000003644694 560189143 /nfs/dbraw/zinc/18/91/43/560189143.db2.gz MOZKTLDMJSXLBW-XYFDJOHDSA-N 1 0 461.559 1.459 1 0 in-vitro JDAFRO CN(C)S(=O)(=O)c1cccc(-c2nnc(SCC[NH2+]CCO)n2-c2ccc(F)cc2)c1 ZINC000003359359 562927026 /nfs/dbraw/zinc/92/70/26/562927026.db2.gz NTQRTCZYEITUOR-UHFFFAOYSA-N 1 0 465.576 1.998 3 0 JDAFRO NC(=[NH2+])NCCCSC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000003807317 562928567 /nfs/dbraw/zinc/92/85/67/562928567.db2.gz OJINPSNJOIYPJJ-ICSRJNTNSA-N 1 0 493.655 1.076 1 0 JDAFRO Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1nc(C[NH3+])cs1 ZINC000013440737 562963113 /nfs/dbraw/zinc/96/31/13/562963113.db2.gz WYQRAGPLMGNLNP-UHFFFAOYSA-N 1 0 461.569 1.330 1 0 JDAFRO C[N@H+]([C@@H](CC(=O)[O-])C(=O)N1CCCC[C@H]1CCOC1CCN(C(N)=[NH2+])CC1)[C@@H]1CCCOC1 ZINC000013473957 562966550 /nfs/dbraw/zinc/96/65/50/562966550.db2.gz ACLQXZYEHGWULL-NSHGMRRFSA-N 1 0 467.611 1.086 1 0 JDAFRO NC(=[NH2+])c1ccc(CNC(=O)Cn2c(=O)c(NCCO)nc(Cl)c2-c2ccccc2)cc1 ZINC000013527030 562971680 /nfs/dbraw/zinc/97/16/80/562971680.db2.gz VJGJLSAOJICPME-UHFFFAOYSA-N 1 0 454.918 1.568 1 0 JDAFRO Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cccc(C[NH3+])c1 ZINC000013553583 562973392 /nfs/dbraw/zinc/97/33/92/562973392.db2.gz MMUXKBRMCSINMU-UHFFFAOYSA-N 1 0 454.552 1.874 1 0 JDAFRO Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1C[NH3+] ZINC000013553584 562973442 /nfs/dbraw/zinc/97/34/42/562973442.db2.gz JKPHFVJZHLXPCI-UHFFFAOYSA-N 1 0 454.552 1.874 1 0 JDAFRO CS(=O)(=O)Nc1cccc(C[C@H]2NC(=O)N(CCc3ccc4[nH]cc(CC[NH3+])c4c3)C2=O)c1 ZINC000013603537 562978557 /nfs/dbraw/zinc/97/85/57/562978557.db2.gz HUBAKLIKEZMVIG-OAQYLSRUSA-N 1 0 469.567 1.746 1 0 JDAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2c1ccc[n+]2[O-] ZINC000013641397 562980148 /nfs/dbraw/zinc/98/01/48/562980148.db2.gz XOJCPVJGVGUPFK-BKMJKUGQSA-N 1 0 492.963 1.956 1 0 JDAFRO NC(=O)c1cc2c(ccc3c2O[C@@H](C[NH+]2CCC4(CC2)C(=O)NCN4c2ccccc2)CO3)[nH]1 ZINC000013726400 562984901 /nfs/dbraw/zinc/98/49/01/562984901.db2.gz VPDXGIUSVBWBOE-KRWDZBQOSA-N 1 0 461.522 1.835 1 0 JDAFRO COc1c(I)cc(C[C@H]2C[NH+]=C(N)N=C2N)cc1I ZINC000013757765 562988800 /nfs/dbraw/zinc/98/88/00/562988800.db2.gz LOXXCSKZRMHKJH-ZETCQYMHSA-N 1 0 484.079 1.749 1 0 JDAFRO NC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])C1CCCCC1 ZINC000013780844 562991992 /nfs/dbraw/zinc/99/19/92/562991992.db2.gz FWIBHIYGJBNQCZ-FXAWDEMLSA-N 1 0 450.967 1.719 1 0 JDAFRO NC(=[NH2+])N1CC[C@H](Oc2ccc([C@@H](Oc3ccc4c(c3)CN(C(N)=[NH2+])CC4)C(=O)[O-])cc2)C1 ZINC000013782211 562992409 /nfs/dbraw/zinc/99/24/09/562992409.db2.gz KEMVTEALAWDZSJ-VQTJNVASSA-N 1 0 452.515 1.489 1 0 JDAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cc[n+]([O-])cc4)cc3)C2=O)c1 ZINC000013800331 562993908 /nfs/dbraw/zinc/99/39/08/562993908.db2.gz SZEXFVUBNSFXHR-NRFANRHFSA-N 1 0 465.535 1.350 1 0 JDAFRO CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c([nH]1)n(CC(C)C)c(=O)[nH]c2=O ZINC000013818285 562996940 /nfs/dbraw/zinc/99/69/40/562996940.db2.gz ISAZQINXKTVKTG-UHFFFAOYSA-N 1 0 490.586 1.071 1 0 JDAFRO CNC(=O)c1cc2c(cncc2Oc2ccc(/C=C/C(=O)NCC[NH+](CCO)CCO)cc2)s1 ZINC000013864434 563003957 /nfs/dbraw/zinc/00/39/57/563003957.db2.gz CUJDZSAVYSRYOS-QPJJXVBHSA-N 1 0 484.578 1.864 1 0 JDAFRO C[NH2+][C@@H](C)C(=O)N[C@H]1CCC[C@H]2SC[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O ZINC000014964050 563008650 /nfs/dbraw/zinc/00/86/50/563008650.db2.gz YYBUDMKKCZIZQP-TXJVSEOTSA-N 1 0 470.599 1.666 1 0 JDAFRO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])s1 ZINC000016052025 563012911 /nfs/dbraw/zinc/01/29/11/563012911.db2.gz WWADFOUMUCMPEO-SJORKVTESA-N 1 0 463.604 1.653 1 0 in-vitro JDAFRO Cc1ccc(SC[C@@H](CSCCO)OCn2cnc3c2NC(=[NH2+])NC32OCCO2)cc1 ZINC000017254918 563014043 /nfs/dbraw/zinc/01/40/43/563014043.db2.gz YYYNSRJDBKYOOT-OAHLLOKOSA-N 1 0 465.601 1.759 1 0 JDAFRO CN1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000021290170 563016656 /nfs/dbraw/zinc/01/66/56/563016656.db2.gz NRTKDGANVXKTQD-QHCPKHFHSA-N 1 0 479.606 1.787 1 0 JDAFRO CN(c1ccc(OC[C@H](O)C[NH2+]CCOc2ccc(-n3ccnc3)cc2)cc1)S(C)(=O)=O ZINC000026024542 563022032 /nfs/dbraw/zinc/02/20/32/563022032.db2.gz XYTXLQMEOKUFHD-HXUWFJFHSA-N 1 0 460.556 1.676 1 0 JDAFRO Cc1nccn1-c1ccc(OCC[NH2+]C[C@@H](O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1 ZINC000026026543 563022132 /nfs/dbraw/zinc/02/21/32/563022132.db2.gz UMGITWPLWLKFLA-OAQYLSRUSA-N 1 0 474.583 1.985 1 0 JDAFRO [NH3+][C@H](Cc1ccccc1)C(=O)NCCCCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O ZINC000026716937 563033670 /nfs/dbraw/zinc/03/36/70/563033670.db2.gz LAHSHMPSSJAHAY-LJQANCHMSA-N 1 0 459.550 1.982 1 0 JDAFRO COCCc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 ZINC000026734139 563034347 /nfs/dbraw/zinc/03/43/47/563034347.db2.gz BLVNRIFTKIDVAZ-JOCHJYFZSA-N 1 0 463.600 1.809 1 0 JDAFRO NC(=[NH2+])c1cccc(C(=O)NCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000026738679 563034498 /nfs/dbraw/zinc/03/44/98/563034498.db2.gz VZUDBSUHPQVQIC-UHFFFAOYSA-N 1 0 451.508 1.654 1 0 JDAFRO C[NH2+][C@H]1CN(c2nc3c(cc2F)c(=O)c(/C=C/C(=O)OC)cn3-c2nccs2)C[C@@H]1OC ZINC000026951752 563037936 /nfs/dbraw/zinc/03/79/36/563037936.db2.gz RNPPZKFAYFQRPP-SWJNODNISA-N 1 0 459.503 1.591 1 0 JDAFRO [NH3+]CC(=O)N1CCNC[C@@H]1C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 ZINC000027423829 563043883 /nfs/dbraw/zinc/04/38/83/563043883.db2.gz KVWZOEYKEYULPK-DHIUTWEWSA-N 1 0 474.565 1.050 1 0 JDAFRO CSCC[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH2+]CC[C@@H](C)C[NH2+]C[C@H](N)CSC)C(=O)[O-] ZINC000027564393 563047057 /nfs/dbraw/zinc/04/70/57/563047057.db2.gz SDZNMDINWTWWRH-PMXSJFBMSA-N 1 0 484.732 1.816 1 0 JDAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1ccccc1)C(=O)c1nccs1 ZINC000027621230 563047260 /nfs/dbraw/zinc/04/72/60/563047260.db2.gz IICSAVYZHWLLLQ-MSOLQXFVSA-N 1 0 470.599 1.698 1 0 JDAFRO CC(C)OC(=O)[C@H](Cc1cccc(C(N)[NH3+])c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1 ZINC000027630787 563047613 /nfs/dbraw/zinc/04/76/13/563047613.db2.gz VDRBTDAIOSZVMK-QFIPXVFZSA-N 1 0 498.605 1.713 1 0 JDAFRO Cc1ccc(SCCC[NH+]2CCN(CCCn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1 ZINC000027714027 563050063 /nfs/dbraw/zinc/05/00/63/563050063.db2.gz ADXXNPVWNNWZKD-UHFFFAOYSA-N 1 0 470.643 1.932 1 0 JDAFRO Cn1cnc2c1c(=O)n(CCCN1CC[NH+](CCCSc3ccccc3)CC1)c(=O)n2C ZINC000027719085 563050090 /nfs/dbraw/zinc/05/00/90/563050090.db2.gz RJVCUNYHELRUTA-UHFFFAOYSA-N 1 0 456.616 1.624 1 0 JDAFRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2cc3c(cc2c1C[n+]1ccccn1)OCO3 ZINC000027766766 563051646 /nfs/dbraw/zinc/05/16/46/563051646.db2.gz JVQVDUDCYSNHHR-SANMLTNESA-N 1 0 485.476 1.539 1 0 JDAFRO NC(=[NH2+])c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)cc1 ZINC000027850277 563051900 /nfs/dbraw/zinc/05/19/00/563051900.db2.gz HJPWRDMWCBCSDO-NRFANRHFSA-N 1 0 456.568 1.583 1 0 JDAFRO [NH3+][C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)C1 ZINC000027978544 563053485 /nfs/dbraw/zinc/05/34/85/563053485.db2.gz UNPAMBCPZOAJLB-XEZPLFJOSA-N 1 0 483.534 1.377 1 0 JDAFRO COc1ccc(C(=O)NC(=O)NC2CC[NH+](C[C@H](O)[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000027992676 563053993 /nfs/dbraw/zinc/05/39/93/563053993.db2.gz DOCJPVZEDQUELB-SIKLNZKXSA-N 1 0 455.511 1.800 1 0 JDAFRO CC[C@H](C)[C@H]([NH3+])C(=O)OC[C@H]1O[C@@H](CCn2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O ZINC000028019714 563055243 /nfs/dbraw/zinc/05/52/43/563055243.db2.gz ZDAKNWYTEBSGBW-QAOYVEDXSA-N 1 0 498.584 1.234 1 0 JDAFRO COc1cccc(-n2c(=O)n(CC[C@@H]([NH3+])c3cccnc3)c(=O)n(Cc3c(F)cccc3F)c2=O)c1 ZINC000028118056 563056642 /nfs/dbraw/zinc/05/66/42/563056642.db2.gz XBUNMSOABQGHFH-JOCHJYFZSA-N 1 0 495.486 1.981 1 0 JDAFRO CCN1CCN(S(=O)(=O)CCC[NH+]2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1 ZINC000028333333 563059692 /nfs/dbraw/zinc/05/96/92/563059692.db2.gz CLYWWILPKLKZEH-UHFFFAOYSA-N 1 0 494.658 1.257 1 0 JDAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)NCC[NH3+])[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000028521234 563066370 /nfs/dbraw/zinc/06/63/70/563066370.db2.gz TVPWHTHCRLCSFE-COWZOJLOSA-N 1 0 486.477 1.799 1 0 JDAFRO CN(C(=O)[C@H]1Cc2cccc(NS(C)(=O)=O)c2O1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000028530348 563068676 /nfs/dbraw/zinc/06/86/76/563068676.db2.gz YAPVIJGWCDQIJZ-CEWLAPEOSA-N 1 0 459.568 1.628 1 0 JDAFRO CNS(=O)(=O)c1ccc2c(c1)CC[C@@H](C(=O)N(C)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1)O2 ZINC000028530415 563068779 /nfs/dbraw/zinc/06/87/79/563068779.db2.gz ACGXEHCYMVMMDU-WPYKKVEZSA-N 1 0 473.595 1.555 1 0 JDAFRO CN(C(=O)[C@@H]1CCc2cc(CNS(C)(=O)=O)ccc2O1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000028530730 563068910 /nfs/dbraw/zinc/06/89/10/563068910.db2.gz DRIJKZBDCJQFOM-ZDXQCDESSA-N 1 0 487.622 1.696 1 0 JDAFRO COc1ccccc1-n1c(=O)[nH]c2cc(C(=O)NCCCN3CC[NH+](C)CC3)ccc2c1=O ZINC000028640984 563072274 /nfs/dbraw/zinc/07/22/74/563072274.db2.gz IZNWKRDYIPAKNS-UHFFFAOYSA-N 1 0 451.527 1.055 1 0 JDAFRO C[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(Cc2cccc(F)c2)c3=O)CC1 ZINC000028641355 563072468 /nfs/dbraw/zinc/07/24/68/563072468.db2.gz ZODSPFXUPNRTCL-UHFFFAOYSA-N 1 0 453.518 1.245 1 0 JDAFRO C[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(Cc2ccc(F)cc2)c3=O)CC1 ZINC000028641357 563072562 /nfs/dbraw/zinc/07/25/62/563072562.db2.gz YDGJJTIBZGXEAX-UHFFFAOYSA-N 1 0 453.518 1.245 1 0 JDAFRO C[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(Cc2ccc(Cl)cc2)c3=O)CC1 ZINC000028642266 563072864 /nfs/dbraw/zinc/07/28/64/563072864.db2.gz OPHBMWGVKVFTSN-UHFFFAOYSA-N 1 0 469.973 1.759 1 0 JDAFRO CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC[NH+]1CCN(c2ccccc2OC)CC1 ZINC000028652670 563074062 /nfs/dbraw/zinc/07/40/62/563074062.db2.gz IGPFWGIPXWSKHY-UHFFFAOYSA-N 1 0 456.547 1.053 1 0 JDAFRO CN(C(=O)CC(=O)Nc1ccc(CNS(C)(=O)=O)cc1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000028704911 563075273 /nfs/dbraw/zinc/07/52/73/563075273.db2.gz DAZHRURPDJGCFS-FCHUYYIVSA-N 1 0 488.610 1.331 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnn(Cc2cccc(NS(C)(=O)=O)c2)n1 ZINC000028825011 563082050 /nfs/dbraw/zinc/08/20/50/563082050.db2.gz MSCHAKGWHYPPHM-LJQANCHMSA-N 1 0 487.586 1.204 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1ccc(NS(C)(=O)=O)cc1 ZINC000028825008 563082062 /nfs/dbraw/zinc/08/20/62/563082062.db2.gz XWIJAYVKQBPTSI-LJQANCHMSA-N 1 0 487.586 1.204 1 0 JDAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc(=O)n4C)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950328 563086897 /nfs/dbraw/zinc/08/68/97/563086897.db2.gz HAFHOGWQDQXSBZ-KCZVDYSFSA-N 1 0 450.583 1.778 1 0 JDAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950387 563087040 /nfs/dbraw/zinc/08/70/40/563087040.db2.gz ZLVRMMBNKIZUHL-YOSAUDMPSA-N 1 0 498.649 1.727 1 0 JDAFRO COc1ccc(C[N@@H+]2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1N ZINC000029125645 563094753 /nfs/dbraw/zinc/09/47/53/563094753.db2.gz CBGQSOHROAENQK-OAHLLOKOSA-N 1 0 465.476 1.999 1 0 JDAFRO CNC(=O)Nc1ccc(C(=O)NC[C@H](C)[NH2+]C[C@@H](O)COc2cccc3c2OCCO3)cc1 ZINC000029214239 563098695 /nfs/dbraw/zinc/09/86/95/563098695.db2.gz KNAXONAKIAUODB-MAUKXSAKSA-N 1 0 458.515 1.357 1 0 JDAFRO C[n+]1cccc(C(=O)OCCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1 ZINC000029468780 563104331 /nfs/dbraw/zinc/10/43/31/563104331.db2.gz HHFHPPXKPJTOLH-ONTIZHBOSA-O 1 0 498.581 1.001 1 0 JDAFRO CS(=O)(=O)NCCN([C@@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccccc1 ZINC000029479863 563105168 /nfs/dbraw/zinc/10/51/68/563105168.db2.gz QHXNBMZWRSRHTP-KNQAVFIVSA-N 1 0 463.625 1.988 1 0 JDAFRO CCn1nnn(CC[NH+]2CCC(Nc3nc4cccnc4n3Cc3ccc(F)cc3)CC2)c1=O ZINC000029568334 563107559 /nfs/dbraw/zinc/10/75/59/563107559.db2.gz KQHJZFAKOQQAGH-UHFFFAOYSA-N 1 0 465.537 1.968 1 0 JDAFRO COc1ccc2ccc(=O)n(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000034844201 563116816 /nfs/dbraw/zinc/11/68/16/563116816.db2.gz QLBYFMQWSKPLNE-UHFFFAOYSA-N 1 0 451.527 1.826 1 0 JDAFRO CC1(C)C[NH2+]CC[C@@H]1NC(=O)C[C@@H]1C(=O)NC=CN1S(=O)(=O)c1cccc(Cl)c1Cl ZINC000035328077 563120081 /nfs/dbraw/zinc/12/00/81/563120081.db2.gz GBXMNWGADOOBHA-HIFRSBDPSA-N 1 0 475.398 1.848 1 0 JDAFRO CC(C)=CCn1c(OC[C@H]2CCC[NH2+]2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000035879915 563121007 /nfs/dbraw/zinc/12/10/07/563121007.db2.gz RLWGBVWGAYUQRU-GOSISDBHSA-N 1 0 451.527 1.877 1 0 JDAFRO NC(=[NH2+])c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])c1 ZINC000036107703 563122266 /nfs/dbraw/zinc/12/22/66/563122266.db2.gz ZFNQXQUKXTVLLO-MSOLQXFVSA-N 1 0 461.588 1.429 1 0 JDAFRO C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C[NH3+])CC[C@]43O)C2)[C@@H](O)[C@@H](O)[C@H]1O ZINC000036107889 563122419 /nfs/dbraw/zinc/12/24/19/563122419.db2.gz VPAJCNIPFWHYII-JHEBJUSESA-N 1 0 467.647 1.932 1 0 JDAFRO CC(C)[C@H]([NH3+])C(=O)OC[C@H]1CN(c2ccc(-c3ccc(-c4nnn(C)n4)nc3)c(F)c2)C(=O)O1 ZINC000038336686 563133977 /nfs/dbraw/zinc/13/39/77/563133977.db2.gz BXEHMKOTBRAOQC-BEFAXECRSA-N 1 0 469.477 1.930 1 0 JDAFRO Cn1c2nc3n(c2c(=O)n(C)c1=O)CCC(=O)N3CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000039166837 563136313 /nfs/dbraw/zinc/13/63/13/563136313.db2.gz GNRXSFLKCZLFEA-UHFFFAOYSA-N 1 0 485.976 1.036 1 0 JDAFRO C[C@@H]1C[C@@H](OCCOC(=O)c2cnc3ccccc3n2)C[C@H](O)[C@@H]1O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000040461389 563143982 /nfs/dbraw/zinc/14/39/82/563143982.db2.gz OZYQBWZSASTTJH-QBWZJAJWSA-N 1 0 475.542 1.171 1 0 JDAFRO CCN(CC)c1nc2c(nc(SCC(=O)NCCC[NH3+])n2CCCn2cncn2)c(C)n1 ZINC000040845785 563149209 /nfs/dbraw/zinc/14/92/09/563149209.db2.gz PUNNNHPUPFOHBM-UHFFFAOYSA-N 1 0 460.612 1.220 1 0 JDAFRO NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC=NN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1 ZINC000040895074 563153749 /nfs/dbraw/zinc/15/37/49/563153749.db2.gz VCYLLLBFIQKZDE-XIKOKIGWSA-N 1 0 483.472 1.237 1 0 JDAFRO [NH3+]CCCC[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000040897720 563154129 /nfs/dbraw/zinc/15/41/29/563154129.db2.gz OJRGBKCOSZRYTE-FSSWDIPSSA-N 1 0 469.586 1.165 1 0 JDAFRO CCOC(=O)CNC(=O)[C@@H](OC(=O)CCC[NH3+])c1cc(=O)oc2cc(N(CC)CC)ccc21 ZINC000043077396 563166794 /nfs/dbraw/zinc/16/67/94/563166794.db2.gz NRTTYOFGTHWFAA-QFIPXVFZSA-N 1 0 461.515 1.642 1 0 JDAFRO COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH]c(C(C)(C)C)n1)NC(=O)OC(C)(C)C ZINC000045303334 563187200 /nfs/dbraw/zinc/18/72/00/563187200.db2.gz URODHDKXLDUZAF-GJZGRUSLSA-N 1 0 481.598 1.064 1 0 JDAFRO CCCN1C=CC=c2o/c(=C/C=c3\s/c(=C\c4sc5ccccc5[n+]4C)n(CC)c3=O)nc21 ZINC000045315381 563187340 /nfs/dbraw/zinc/18/73/40/563187340.db2.gz DVLQMMHORXBRDM-AYRZQKSOSA-N 1 0 477.635 1.571 1 0 JDAFRO Cc1c(C)c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@]4(C)CCCC[NH2+]4)CC3)c2)n[nH]c1=O ZINC000045335823 563190169 /nfs/dbraw/zinc/19/01/69/563190169.db2.gz LOOYIMRWSDOAKC-VWLOTQADSA-N 1 0 469.561 1.933 1 0 JDAFRO Cc1c(C)c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@]4(C)CCC[NH2+]4)CC3)c2)n[nH]c1=O ZINC000045365058 563192930 /nfs/dbraw/zinc/19/29/30/563192930.db2.gz NLDJQNDOIRHNPD-DEOSSOPVSA-N 1 0 455.534 1.543 1 0 JDAFRO Cc1cc(CN2CCN(c3c4[nH]c(N5CC[NH2+]CC5)nc4ncc3Br)CC2)no1 ZINC000049034741 563198558 /nfs/dbraw/zinc/19/85/58/563198558.db2.gz QLZJLTYIWWYIKO-UHFFFAOYSA-N 1 0 461.368 1.700 1 0 JDAFRO NS(=O)(=O)c1ccc(COCCOCCCCCC[NH2+]C[C@H](O)c2ccc(O)c(CO)c2)cc1 ZINC000049035940 563198844 /nfs/dbraw/zinc/19/88/44/563198844.db2.gz NBGUCSNEMUHHJX-DEOSSOPVSA-N 1 0 496.626 1.949 1 0 JDAFRO NS(=O)(=O)c1cnc(Sc2c(F)c(F)cc(F)c2F)c(C(=O)NCCCC[NH3+])c1 ZINC000049089466 563201947 /nfs/dbraw/zinc/20/19/47/563201947.db2.gz QGHOBAGZKQWLLO-UHFFFAOYSA-N 1 0 452.455 1.905 1 0 JDAFRO CCc1nn(CCOCC(F)(F)F)c2c1nc(N1CC[NH2+]CC1)nc2Nc1ccncn1 ZINC000049089513 563201948 /nfs/dbraw/zinc/20/19/48/563201948.db2.gz SRUFLVFKYQIENG-UHFFFAOYSA-N 1 0 451.457 1.911 1 0 JDAFRO CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000053276167 563205496 /nfs/dbraw/zinc/20/54/96/563205496.db2.gz KSJVLVHZBFRYDV-FCHUYYIVSA-N 1 0 460.600 1.414 1 0 JDAFRO CN(CC(=O)N1CCN(S(C)(=O)=O)C[C@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000058570535 563207570 /nfs/dbraw/zinc/20/75/70/563207570.db2.gz VTXBIFZQEOMVGA-MRXNPFEDSA-N 1 0 463.431 1.998 1 0 JDAFRO C[NH+]1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3ccc(Cl)cc3)C[C@@H](CO)O2)CC1 ZINC000061897912 563209863 /nfs/dbraw/zinc/20/98/63/563209863.db2.gz LEQVOLMFXJDYQE-RBUKOAKNSA-N 1 0 457.966 1.623 3 0 JDAFRO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000020688067 195205622 /nfs/dbraw/zinc/20/56/22/195205622.db2.gz ZRSXIZIXAIVELD-UHFFFAOYSA-N 1 0 477.675 1.363 3 0 JDAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000095560280 129913677 /nfs/dbraw/zinc/91/36/77/129913677.db2.gz UMKHUSRDQFQHAK-ULFQWXAWSA-N 1 0 482.629 1.164 1 0 JDAFRO CCCCC/C(=C\c1ccc(O)c(OC)c1)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](O)[C@@H]2C[NH2+]C[C@@]1(O)O2 ZINC000085595396 560063824 /nfs/dbraw/zinc/06/38/24/560063824.db2.gz NTLGPDFTDVMVFT-PLZUHHPBSA-N 1 0 479.526 1.260 1 0 biogenic,in-vitro JDAFRO CC[N@@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@H]6OC)[C@@H]([C@H](OC)[C@@H]32)[C@@H]14 ZINC000085490253 560075426 /nfs/dbraw/zinc/07/54/26/560075426.db2.gz DBODJJZRZFZBBD-APGOGPNVSA-N 1 0 451.604 1.156 1 0 biogenic,in-vitro JDAFRO NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)c1 ZINC000003834132 562929555 /nfs/dbraw/zinc/92/95/55/562929555.db2.gz SKPPMQNXDZMEAM-QFIPXVFZSA-N 1 0 466.563 1.872 1 0 JDAFRO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1 ZINC000004101115 562932375 /nfs/dbraw/zinc/93/23/75/562932375.db2.gz UULKDKFZBUSBQX-UHFFFAOYSA-N 1 0 492.686 1.736 3 0 JDAFRO COc1cc([C@H]2c3cc4c(cc3[C@@H]([NH2+]C[C@@H](O)CO)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000005882572 562935660 /nfs/dbraw/zinc/93/56/60/562935660.db2.gz LEKYLXNCQMVSSQ-ZRXCSGIVSA-N 1 0 487.505 1.360 1 0 JDAFRO CCS(=O)(=O)Nc1cccc(N2CC[NH+](CCCCN3C(=O)[C@H]4CCCN4C3=O)CC2)c1 ZINC000011688688 562957608 /nfs/dbraw/zinc/95/76/08/562957608.db2.gz APHPLOYRLDEZMD-HXUWFJFHSA-N 1 0 463.604 1.777 1 0 JDAFRO Cn1c2nc3nc(NCC[NH+]4CCN(c5cccc(Cl)c5)CC4)ccn3c2c(=O)n(C)c1=O ZINC000013560943 562975526 /nfs/dbraw/zinc/97/55/26/562975526.db2.gz BOHJHVXMLMSZAN-UHFFFAOYSA-N 1 0 468.949 1.167 1 0 JDAFRO CS(=O)(=O)Nc1ccc(C[C@H]2NC(=O)N(CCc3ccc4[nH]cc(CC[NH3+])c4c3)C2=O)cc1 ZINC000013603529 562978523 /nfs/dbraw/zinc/97/85/23/562978523.db2.gz GMECVPUOVDTBIV-OAQYLSRUSA-N 1 0 469.567 1.746 1 0 JDAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2ccccc2-c2cc[n+]([O-])cc21 ZINC000013641384 562980179 /nfs/dbraw/zinc/98/01/79/562980179.db2.gz MYRCNSKDECPKDK-OZXSUGGESA-N 1 0 492.963 1.956 1 0 JDAFRO C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c2ncnc3NCC(=O)NCCC[NH+](C)C)[C@H](O)[C@@H]1O ZINC000013676900 562983574 /nfs/dbraw/zinc/98/35/74/562983574.db2.gz DWVKSDBYAILJGW-FKLNCEEKSA-N 1 0 468.558 1.217 1 0 JDAFRO NC(=O)c1cc2c(ccc3c2O[C@H](C[NH+]2CCC4(CC2)C(=O)NCN4c2ccccc2)CO3)[nH]1 ZINC000013726404 562984892 /nfs/dbraw/zinc/98/48/92/562984892.db2.gz VPDXGIUSVBWBOE-QGZVFWFLSA-N 1 0 461.522 1.835 1 0 JDAFRO CNC(=O)CNC(=O)COc1ccccc1C[NH2+]C[C@@H](O)c1cc(Br)cs1 ZINC000014966950 563009254 /nfs/dbraw/zinc/00/92/54/563009254.db2.gz VZSNYQDFEGWGQP-CQSZACIVSA-N 1 0 456.362 1.575 1 0 JDAFRO NC1=[NH+]C[C@H](Cc2cc(I)c(O)c(I)c2)C(N)=N1 ZINC000013757787 562988795 /nfs/dbraw/zinc/98/87/95/562988795.db2.gz FKVKQXNEQNABEB-LURJTMIESA-N 1 0 470.052 1.446 1 0 JDAFRO CCOC(=O)COC1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(C(N)=[NH2+])cc2)CC1 ZINC000013757278 562988839 /nfs/dbraw/zinc/98/88/39/562988839.db2.gz KLVKCAIZZUINTK-QFIPXVFZSA-N 1 0 496.564 1.588 1 0 JDAFRO COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(N)cc(C(N)=[NH2+])c4)C3=O)cc2c1 ZINC000013800316 562993861 /nfs/dbraw/zinc/99/38/61/562993861.db2.gz QYBYIJVOSNTBCB-NRFANRHFSA-N 1 0 467.551 1.794 1 0 JDAFRO COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccnc(C(N)=[NH2+])c4)C3=O)cc2c1 ZINC000013800303 562993889 /nfs/dbraw/zinc/99/38/89/562993889.db2.gz UPAPPWMUBINJHX-IBGZPJMESA-N 1 0 453.524 1.607 1 0 JDAFRO NS(=O)(=O)c1cc(NCC[NH2+]C[C@H](O)COc2cccc3c2SCC(=O)N3)ccc1Cl ZINC000013861214 563002399 /nfs/dbraw/zinc/00/23/99/563002399.db2.gz KKQBSEGENLKPKF-ZDUSSCGKSA-N 1 0 487.003 1.473 1 0 JDAFRO C[C@@H](C(=O)N1CC[NH2+]CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950146 563007036 /nfs/dbraw/zinc/00/70/36/563007036.db2.gz OXYRWTWFZSETPA-LIRRHRJNSA-N 1 0 464.975 1.193 1 0 JDAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CC[C@H]2C[NH2+]CC[C@H]2C(=O)N[C@@H](C)C(=O)N1 ZINC000014960584 563008372 /nfs/dbraw/zinc/00/83/72/563008372.db2.gz WYRQQFDMLRUZJT-XRJNRJDLSA-N 1 0 496.718 1.588 1 0 JDAFRO NC(=[NH2+])c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)[NH2+]CC(=O)[O-])CCCC2)cn1 ZINC000016051780 563012966 /nfs/dbraw/zinc/01/29/66/563012966.db2.gz OYDOPLZDDBTLCK-LJQANCHMSA-N 1 0 472.590 1.424 1 0 in-vitro JDAFRO CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000020284920 563015998 /nfs/dbraw/zinc/01/59/98/563015998.db2.gz HHVPOEPOTODUTD-NRFANRHFSA-N 1 0 478.615 1.911 3 0 JDAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCC[NH2+]CCO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000022034705 563016776 /nfs/dbraw/zinc/01/67/76/563016776.db2.gz IHQGWVADRNDCKN-AZIXLERZSA-N 1 0 486.521 1.285 1 0 JDAFRO Cc1c2c(nn1-c1ccc(C)cc1)c(=O)n(CCCC(=O)NCCN1CC[NH+](C)CC1)nc2C ZINC000022938984 563019337 /nfs/dbraw/zinc/01/93/37/563019337.db2.gz IQWIRGUISXYFNX-UHFFFAOYSA-N 1 0 465.602 1.651 3 0 JDAFRO CNC(=[NH2+])CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C ZINC000026001171 563021363 /nfs/dbraw/zinc/02/13/63/563021363.db2.gz ZPICQTADFKQIRG-UHFFFAOYSA-N 1 0 495.544 1.092 1 0 JDAFRO CC(=O)Nc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 ZINC000026726555 563034046 /nfs/dbraw/zinc/03/40/46/563034046.db2.gz CYYAITLITMEMCC-OAQYLSRUSA-N 1 0 462.572 1.578 1 0 JDAFRO CS(=O)(=O)Nc1ccc(C(=O)NCC[NH2+]C[C@H](O)COc2cccc3ccccc32)cc1 ZINC000026727859 563034082 /nfs/dbraw/zinc/03/40/82/563034082.db2.gz WGTVKHAVRPKNHC-FQEVSTJZSA-N 1 0 457.552 1.971 1 0 JDAFRO CC(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 ZINC000026726550 563034090 /nfs/dbraw/zinc/03/40/90/563034090.db2.gz CYYAITLITMEMCC-NRFANRHFSA-N 1 0 462.572 1.578 1 0 JDAFRO CO[C@H]1C[C@@](O)(Cc2ccccc2)C(=O)N2[C@@H](C(=O)NCc3ccc(C(N)=[NH2+])cc3)CC[C@@H]12 ZINC000026732529 563034238 /nfs/dbraw/zinc/03/42/38/563034238.db2.gz VQQKGVYMJPVDSD-PDFGSZSQSA-N 1 0 450.539 1.339 1 0 JDAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(OCc3no[n+]([O-])c3C(N)=O)c2)C1C(=O)OC ZINC000027621465 563047263 /nfs/dbraw/zinc/04/72/63/563047263.db2.gz POCJPWQUHNEEPC-AWZALFRUSA-N 1 0 458.427 1.407 1 0 JDAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccccc2OCc2no[n+]([O-])c2C(N)=O)C1C(=O)OC ZINC000027627636 563047402 /nfs/dbraw/zinc/04/74/02/563047402.db2.gz KVAAEYLPWXAAJU-FABDANFUSA-N 1 0 458.427 1.407 1 0 JDAFRO Cn1c2ncn(CCCN3CC[NH+](CCCSc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000027711226 563049708 /nfs/dbraw/zinc/04/97/08/563049708.db2.gz XFZVKWUIDLNCKJ-UHFFFAOYSA-N 1 0 456.616 1.624 1 0 JDAFRO Cn1c2ncn(CCC[NH+]3CCN(CCCOc4ccc(Cl)cc4)CC3)c2c(=O)n(C)c1=O ZINC000027719887 563050212 /nfs/dbraw/zinc/05/02/12/563050212.db2.gz PCNHHLHQUFZTSV-UHFFFAOYSA-N 1 0 474.993 1.564 1 0 JDAFRO CN(CCCSc1ccccc1)CC[N@H+](C)CCCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000027727484 563050557 /nfs/dbraw/zinc/05/05/57/563050557.db2.gz YYVAJCFYKRZVOT-UHFFFAOYSA-N 1 0 458.632 1.870 1 0 JDAFRO Cn1cnc2c1c(=O)n(CCCN1CC[NH+](CCCOc3ccc(Cl)cc3)CC1)c(=O)n2C ZINC000027740733 563050977 /nfs/dbraw/zinc/05/09/77/563050977.db2.gz FAWBHEFVJVZBAA-UHFFFAOYSA-N 1 0 474.993 1.564 1 0 JDAFRO CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1ccccn1)OCCO3 ZINC000027766885 563051653 /nfs/dbraw/zinc/05/16/53/563051653.db2.gz LJIKOLVYRSBPFO-MHZLTWQESA-N 1 0 499.503 1.582 1 0 JDAFRO NC(=[NH2+])c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)s1 ZINC000027848204 563051779 /nfs/dbraw/zinc/05/17/79/563051779.db2.gz ZCJLCJMVJJVEQE-SFHVURJKSA-N 1 0 490.607 1.438 1 0 JDAFRO CC[C@H](C)[C@H](NC(=O)CCc1ccc(O)cc1)C(=O)N1CCN(CCOC(=O)[C@@H]2CCC[NH2+]2)CC1 ZINC000027859720 563052156 /nfs/dbraw/zinc/05/21/56/563052156.db2.gz ODDZDPVYCGVHFS-APTRMMRNSA-N 1 0 488.629 1.295 1 0 JDAFRO CC(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CCC(NC(=O)NC(=O)c3ccccc3)CC2)cc1 ZINC000027984714 563053718 /nfs/dbraw/zinc/05/37/18/563053718.db2.gz JDDXUXMRYCNLIC-NRFANRHFSA-N 1 0 454.527 1.989 1 0 JDAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCn2nnc(N3CCOCC3)n2)CC1 ZINC000027985643 563053739 /nfs/dbraw/zinc/05/37/39/563053739.db2.gz INQRWYGNEBZEJU-UHFFFAOYSA-N 1 0 457.579 1.434 1 0 JDAFRO CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[NH2+]CCOC(C)=O ZINC000027987872 563053784 /nfs/dbraw/zinc/05/37/84/563053784.db2.gz ZCASKJBLWLEZOT-SANMLTNESA-N 1 0 477.517 1.775 1 0 JDAFRO CCC(=O)OCC1(N(C(=O)CC)c2ccccc2)CC[NH+](CCn2nnn(CC)c2=O)CC1 ZINC000028022384 563055319 /nfs/dbraw/zinc/05/53/19/563055319.db2.gz DUVHMJHDBVUBNX-UHFFFAOYSA-N 1 0 458.563 1.691 1 0 JDAFRO CNS(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)N(C)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1)O2 ZINC000028530737 563068914 /nfs/dbraw/zinc/06/89/14/563068914.db2.gz BCTLSZQHWJZWPH-DWLFOUALSA-N 1 0 459.568 1.165 1 0 JDAFRO CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1CCCC[NH3+] ZINC000028652980 563074064 /nfs/dbraw/zinc/07/40/64/563074064.db2.gz MHVQMYSEAVBGPS-RBDSIQFVSA-O 1 0 451.594 1.402 1 0 JDAFRO CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1CCCNC=[NH2+] ZINC000028653015 563074162 /nfs/dbraw/zinc/07/41/62/563074162.db2.gz ZNEBXFPOKVXVTB-RBDSIQFVSA-O 1 0 464.593 1.250 1 0 JDAFRO CC[NH+](CC)CCNC(=O)c1cc(I)c(NS(C)(=O)=O)cc1OC ZINC000028702534 563074634 /nfs/dbraw/zinc/07/46/34/563074634.db2.gz JTCHIIGQEVLELB-UHFFFAOYSA-N 1 0 469.345 1.743 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1ccccc1NS(C)(=O)=O ZINC000028825012 563082064 /nfs/dbraw/zinc/08/20/64/563082064.db2.gz VVNCXCUNPJXQDT-LJQANCHMSA-N 1 0 487.586 1.204 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(=O)NCc1ccccc1 ZINC000028824988 563082091 /nfs/dbraw/zinc/08/20/91/563082091.db2.gz XCNYRQGZBZENQU-HXUWFJFHSA-N 1 0 465.558 1.491 1 0 JDAFRO COC(=O)[C@@H](c1ccccc1)n1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)[NH3+] ZINC000028825076 563082101 /nfs/dbraw/zinc/08/21/01/563082101.db2.gz LPWJMAWMFHNOQH-RTBURBONSA-N 1 0 452.515 1.547 1 0 JDAFRO COC(=O)[C@H](c1ccccc1)n1nnc([C@@H](COCc2ccccc2)NC(=O)C(C)(C)[NH3+])n1 ZINC000028825081 563082151 /nfs/dbraw/zinc/08/21/51/563082151.db2.gz GDALGIMYCYQPDB-MOPGFXCFSA-N 1 0 452.515 1.547 1 0 JDAFRO COC(=O)[C@H](c1ccccc1)n1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)[NH3+] ZINC000028825077 563082163 /nfs/dbraw/zinc/08/21/63/563082163.db2.gz LPWJMAWMFHNOQH-MOPGFXCFSA-N 1 0 452.515 1.547 1 0 JDAFRO CC[C@H](C)[C@@H](NC(=O)[C@@H](C)O)C(=O)N1[C@H](C(=O)NCc2ccc(C(N)=[NH2+])cc2)C[C@@H]2CCCC[C@@H]21 ZINC000028903486 563086570 /nfs/dbraw/zinc/08/65/70/563086570.db2.gz LDGIUPXENGXOMM-NAACNDRUSA-N 1 0 485.629 1.658 1 0 JDAFRO Cc1ccc(C[NH2+]C[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2N)C(N)=O)c(C)c1 ZINC000028952468 563087574 /nfs/dbraw/zinc/08/75/74/563087574.db2.gz FPRGMDNECUUAFV-KRWDZBQOSA-N 1 0 465.476 1.394 1 0 JDAFRO [NH3+][C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cn1cncn1)Cc1cc(F)c(F)cc1F ZINC000028959173 563088728 /nfs/dbraw/zinc/08/87/28/563088728.db2.gz ALGBOHOONNECEK-IAQYHMDHSA-N 1 0 488.396 1.849 1 0 JDAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCCCCO ZINC000029049437 563092839 /nfs/dbraw/zinc/09/28/39/563092839.db2.gz ZMPOVDIWAIRCEG-HXUWFJFHSA-N 1 0 489.621 1.234 1 0 JDAFRO O=C(C[C@H]1C[NH2+]CCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 ZINC000029341813 563101084 /nfs/dbraw/zinc/10/10/84/563101084.db2.gz QYLNRQYDJBVTSP-HNNXBMFYSA-N 1 0 455.906 1.529 1 0 JDAFRO CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCC(C)(C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000029415217 563103546 /nfs/dbraw/zinc/10/35/46/563103546.db2.gz OYTSMVHOQRRXEK-FCHUYYIVSA-N 1 0 454.571 1.411 1 0 JDAFRO O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NC1CC[NH2+]CC1 ZINC000029468488 563104369 /nfs/dbraw/zinc/10/43/69/563104369.db2.gz BGDPYZVYMATVPO-UHFFFAOYSA-N 1 0 471.004 1.256 1 0 JDAFRO [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000029470377 563104521 /nfs/dbraw/zinc/10/45/21/563104521.db2.gz KKPCOZOTWQHJJV-SJCJKPOMSA-N 1 0 477.512 1.464 1 0 JDAFRO COc1ccc(S(=O)(=O)N(CCNS(C)(=O)=O)[C@@H]2CC[N@@H+]3CCc4ccccc4[C@@H]3C2)cc1 ZINC000029483516 563105410 /nfs/dbraw/zinc/10/54/10/563105410.db2.gz BJDYEFAAEUTIIN-XXBNENTESA-N 1 0 493.651 1.997 1 0 JDAFRO [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000034312541 563113095 /nfs/dbraw/zinc/11/30/95/563113095.db2.gz NQSFIPWBPXNJII-PMVMPFDFSA-N 1 0 479.581 1.464 1 0 JDAFRO COC(=O)c1ccc2c(c1)N(CCN1CCC([NH2+]Cc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 ZINC000034843453 563116786 /nfs/dbraw/zinc/11/67/86/563116786.db2.gz PNCOYZRWNSWTLL-UHFFFAOYSA-N 1 0 495.536 1.179 1 0 JDAFRO COc1ccc2c(c1)N(CCN1CCC([NH2+]Cc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 ZINC000034846055 563116831 /nfs/dbraw/zinc/11/68/31/563116831.db2.gz IGDZHDGNJOJQBX-UHFFFAOYSA-N 1 0 467.526 1.401 1 0 JDAFRO CC1(C)C[C@@H](C(=O)NCc2ccc(C(N)=[NH2+])nc2)N(C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])C1 ZINC000036107665 563122169 /nfs/dbraw/zinc/12/21/69/563122169.db2.gz YKPADQOKUBADPX-UXHICEINSA-N 1 0 486.617 1.622 1 0 JDAFRO NC(=[NH2+])c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)[NH2+]CC(=O)[O-])CCCCC2)cn1 ZINC000036107671 563122189 /nfs/dbraw/zinc/12/21/89/563122189.db2.gz KJHRUTUAAXYENA-HXUWFJFHSA-N 1 0 486.617 1.814 1 0 JDAFRO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])cn1 ZINC000036107720 563122260 /nfs/dbraw/zinc/12/22/60/563122260.db2.gz DYPOBHGQRJNIIT-UXHICEINSA-N 1 0 472.590 1.376 1 0 JDAFRO NC(=[NH2+])c1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])sc1N ZINC000036107706 563122272 /nfs/dbraw/zinc/12/22/72/563122272.db2.gz NRQVMRVMPKGSPS-SJORKVTESA-N 1 0 476.603 1.011 1 0 JDAFRO C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C[NH3+])CC[C@]43O)C2)[C@H](O)[C@@H](O)[C@H]1O ZINC000036107891 563122407 /nfs/dbraw/zinc/12/24/07/563122407.db2.gz VPAJCNIPFWHYII-OKKIBOPVSA-N 1 0 467.647 1.932 1 0 JDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)[C@@H]3COc4ccccc43)[C@H]21)C(C)(C)C ZINC000038335980 563133884 /nfs/dbraw/zinc/13/38/84/563133884.db2.gz PIFSVAAAEYDWOT-IGRKAJDTSA-N 1 0 470.614 1.797 1 0 JDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4n[nH]nc4c3)[C@H]21)C(C)(C)C ZINC000040393056 563138233 /nfs/dbraw/zinc/13/82/33/563138233.db2.gz LOZPZKNLDREQDD-CPHCCSARSA-N 1 0 469.590 1.206 1 0 JDAFRO NC(=O)c1ccc(C(=O)N2CCCN(C(=O)C[C@H]([NH3+])Cc3cc(F)c(F)cc3F)CC2)cc1 ZINC000040402602 563139643 /nfs/dbraw/zinc/13/96/43/563139643.db2.gz FKUSDMLRNJBOAT-QGZVFWFLSA-N 1 0 462.472 1.837 1 0 JDAFRO NC(=O)Nc1sc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1C(=O)N[C@H]1CCC[NH2+]C1 ZINC000040422279 563141878 /nfs/dbraw/zinc/14/18/78/563141878.db2.gz VNGCBJHJMMHMOG-INIZCTEOSA-N 1 0 457.556 1.860 1 0 JDAFRO C[C@@H]1C[C@H](OCCOC(=O)c2cnc3ccccc3n2)C[C@H](O)[C@@H]1O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000040460521 563144023 /nfs/dbraw/zinc/14/40/23/563144023.db2.gz OZYQBWZSASTTJH-DXTILQNKSA-N 1 0 475.542 1.171 1 0 JDAFRO CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H]1CCc2ccccc21 ZINC000040465970 563144162 /nfs/dbraw/zinc/14/41/62/563144162.db2.gz WYDZAWHFVDZSDP-FUDKSRODSA-N 1 0 452.555 1.323 1 0 JDAFRO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=[NH+]C[C@H](C(N)=O)N3)[C@@H]2SC1 ZINC000040465940 563144196 /nfs/dbraw/zinc/14/41/96/563144196.db2.gz IZALNCRKQPVXHH-PNCHPQGNSA-N 1 0 491.573 1.280 1 0 JDAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(NC(=O)c2ccc(C)[nH]c2=O)CC1 ZINC000040949465 563159229 /nfs/dbraw/zinc/15/92/29/563159229.db2.gz WXSVQFOVEKTTIL-UHFFFAOYSA-N 1 0 462.934 1.979 1 0 JDAFRO CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C)cc(N2CCCCS2(=O)=O)c1 ZINC000040953514 563160278 /nfs/dbraw/zinc/16/02/78/563160278.db2.gz RGVHPEANFGTPJD-XZOQPEGZSA-N 1 0 474.627 1.970 1 0 JDAFRO O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2)C[C@H]1C[NH+]1CCCC1 ZINC000040976612 563162169 /nfs/dbraw/zinc/16/21/69/563162169.db2.gz YOOCPUSFCXBQHY-LJQANCHMSA-N 1 0 484.578 1.592 1 0 JDAFRO CC[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@H]12 ZINC000043206263 563168744 /nfs/dbraw/zinc/16/87/44/563168744.db2.gz NXBUCHQUCFKIDV-URPHZZJISA-N 1 0 482.625 1.932 1 0 JDAFRO CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3[nH+]ccc4[nH]ccc43)C[C@H]2C)cn1 ZINC000045285689 563183888 /nfs/dbraw/zinc/18/38/88/563183888.db2.gz IXLOAKYSBRSRLJ-CABCVRRESA-N 1 0 452.515 1.831 1 0 JDAFRO COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH]c(C2CCC2)n1)NC(=O)OC(C)(C)C ZINC000045286139 563183943 /nfs/dbraw/zinc/18/39/43/563183943.db2.gz ACXIKMWHBMQFDJ-HOTGVXAUSA-N 1 0 479.582 1.034 1 0 JDAFRO O=c1[nH]ccc2nc(N[C@@H]3CCC[NH2+]C3)nc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c21 ZINC000045334700 563189640 /nfs/dbraw/zinc/18/96/40/563189640.db2.gz HVFMIMXTUYSRPE-MRXNPFEDSA-N 1 0 485.570 1.247 1 0 JDAFRO Cc1c(C)c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(C)CCCC[NH2+]4)CC3)c2)n[nH]c1=O ZINC000045335826 563190152 /nfs/dbraw/zinc/19/01/52/563190152.db2.gz LOOYIMRWSDOAKC-RUZDIDTESA-N 1 0 469.561 1.933 1 0 JDAFRO Cc1oc(-c2ccc(NC(=O)CCCC[NH3+])cc2)cc1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000049047903 563199585 /nfs/dbraw/zinc/19/95/85/563199585.db2.gz FNWNGDDSTFQHFS-SFHVURJKSA-N 1 0 472.546 1.769 1 0 JDAFRO CCOC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000058577374 563207682 /nfs/dbraw/zinc/20/76/82/563207682.db2.gz FYVHDSBKRNGWEH-FHWJRRSWSA-N 1 0 468.550 1.560 1 0 JDAFRO O=c1ccc2ncc(F)c3c2n1C[C@]3(O)CN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1 ZINC000060245230 563209408 /nfs/dbraw/zinc/20/94/08/563209408.db2.gz VJVBZXRLYHVXIQ-XMMPIXPASA-N 1 0 467.501 1.157 1 0 JDAFRO CC(C)C[C@@H](NC(=O)C[NH2+]C[C@@H](Cc1ccccc1)c1ccccc1)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000036092926 581092652 /nfs/dbraw/zinc/09/26/52/581092652.db2.gz JMCSMHDKXZIFQR-IQXSCUCBSA-N 1 0 481.593 1.884 1 0 JDAFRO