smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)OCCN1CCN(C(=O)c2cccc3c(Nc4ccc(S(N)(=O)=O)cc4)c4ccccc4[nH+]c23)CC1 ZINC000005732681 561697912 /nfs/dbraw/zinc/69/79/12/561697912.db2.gz CQIGRWNKHVGXNG-UHFFFAOYSA-N 1 1 583.692 2.513 1 30 KFEFMO CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)CCN2CCCCc3[nH+]c(C)c(C)cc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000008035670 561704635 /nfs/dbraw/zinc/70/46/35/561704635.db2.gz QXUJXBSHQRZDJV-SWJZXOISSA-N 1 1 591.658 2.707 1 30 KFEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013475680 561714690 /nfs/dbraw/zinc/71/46/90/561714690.db2.gz ZRCLLIDFMWBFFK-UHFFFAOYSA-N 1 1 531.617 2.965 1 30 KFEFMO Cc1cc(OCCCO[NH+]=C(N)N)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc2)c1 ZINC000013489453 561715915 /nfs/dbraw/zinc/71/59/15/561715915.db2.gz WPGWRMRTZRSQDZ-UHFFFAOYSA-N 1 1 519.601 2.569 1 30 KFEFMO COCC[NH+]1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1 ZINC000013676391 561724194 /nfs/dbraw/zinc/72/41/94/561724194.db2.gz AVWYVNDORFCKIL-UHFFFAOYSA-N 1 1 510.664 2.651 1 30 KFEFMO CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3c2CCCC3)C[N@H+]1C/C=C/[C@@H]([NH3+])CS)C(=O)[O-] ZINC000026183497 561772174 /nfs/dbraw/zinc/77/21/74/561772174.db2.gz RSBRCAAERNSFPY-AYPLTYEISA-N 1 1 507.722 2.523 1 30 KFEFMO CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3c2CCCC3)C[N@@H+]1C/C=C/[C@@H]([NH3+])CS)C(=O)[O-] ZINC000026183497 561772172 /nfs/dbraw/zinc/77/21/72/561772172.db2.gz RSBRCAAERNSFPY-AYPLTYEISA-N 1 1 507.722 2.523 1 30 KFEFMO CCCCc1ccc(O[C@H]2C[C@@H](C(=O)N[C@@H](CCSC)C(=O)[O-])[N@@H+](C/C=C/[C@@H]([NH3+])CS)C2)cc1 ZINC000026189920 561773438 /nfs/dbraw/zinc/77/34/38/561773438.db2.gz LGUQFZZRDNTAAI-UZZQCTRBSA-N 1 1 509.738 2.987 1 30 KFEFMO CCCCc1ccc(O[C@H]2C[C@@H](C(=O)N[C@@H](CCSC)C(=O)[O-])[N@H+](C/C=C/[C@@H]([NH3+])CS)C2)cc1 ZINC000026189920 561773436 /nfs/dbraw/zinc/77/34/36/561773436.db2.gz LGUQFZZRDNTAAI-UZZQCTRBSA-N 1 1 509.738 2.987 1 30 KFEFMO CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)C[N@H+]1C[C@H](/C=C/[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000026247983 561773651 /nfs/dbraw/zinc/77/36/51/561773651.db2.gz NWNLGHVZFIYUBN-NCELGYRZSA-N 1 1 509.738 2.916 1 30 KFEFMO CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc32)C[N@H+]1C/C=C\[C@H]([NH3+])CS)C(=O)[O-] ZINC000026248857 581100720 /nfs/dbraw/zinc/10/07/20/581100720.db2.gz ZPEYKBWNEFULMN-PMMBUGLOSA-N 1 1 503.690 2.797 1 30 KFEFMO CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc32)C[N@@H+]1C/C=C\[C@H]([NH3+])CS)C(=O)[O-] ZINC000026248857 581100719 /nfs/dbraw/zinc/10/07/19/581100719.db2.gz ZPEYKBWNEFULMN-PMMBUGLOSA-N 1 1 503.690 2.797 1 30 KFEFMO CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc32)C[N@H+]1C/C=C/[C@H]([NH3+])CS)C(=O)[O-] ZINC000026248864 561773741 /nfs/dbraw/zinc/77/37/41/561773741.db2.gz ZPEYKBWNEFULMN-QURMPDDOSA-N 1 1 503.690 2.797 1 30 KFEFMO CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc32)C[N@@H+]1C/C=C/[C@H]([NH3+])CS)C(=O)[O-] ZINC000026248864 561773739 /nfs/dbraw/zinc/77/37/39/561773739.db2.gz ZPEYKBWNEFULMN-QURMPDDOSA-N 1 1 503.690 2.797 1 30 KFEFMO CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC[NH+]1CCOCC1 ZINC000026293927 561781024 /nfs/dbraw/zinc/78/10/24/561781024.db2.gz CVRRBTAXFZBMPH-KAYWLYCHSA-N 1 1 538.689 2.777 1 30 KFEFMO COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CC[NH+](Cc3ccccc3)CC2)C(=O)NO)cc1 ZINC000026400309 561788099 /nfs/dbraw/zinc/78/80/99/561788099.db2.gz CVIQGUPMBGPAGG-HHHXNRCGSA-N 1 1 624.716 2.613 1 30 KFEFMO CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCC[NH+]1CCOCC1 ZINC000026574049 561798741 /nfs/dbraw/zinc/79/87/41/561798741.db2.gz REPZHAUIJREHGP-HYBUGGRVSA-N 1 1 555.116 2.770 1 30 KFEFMO CC(C)C[C@@H](NC(N)=[NH2+])C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(O)c(Cl)c3Cl)nn2C)CC1 ZINC000026846036 561826559 /nfs/dbraw/zinc/82/65/59/561826559.db2.gz JBUWVUTXZMCPRZ-QGZVFWFLSA-N 1 1 538.480 2.610 1 30 KFEFMO CC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCN(c3ccccc3C(N)=O)CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000027527091 561866553 /nfs/dbraw/zinc/86/65/53/561866553.db2.gz MGEPWLHHOOYNQU-RUZDIDTESA-N 1 1 554.598 2.915 1 30 KFEFMO CC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCN(c3ccccc3C(N)=O)CC2)[C@H]1c1ccc(F)c(F)c1 ZINC000027527092 561866532 /nfs/dbraw/zinc/86/65/32/561866532.db2.gz MGEPWLHHOOYNQU-VWLOTQADSA-N 1 1 554.598 2.915 1 30 KFEFMO CC[C@@H](C)[C@H]([NH2+]C[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)OCc1ccccc1 ZINC000027855552 561886515 /nfs/dbraw/zinc/88/65/15/561886515.db2.gz NAIZAXSGXCGQDD-XROHALNKSA-N 1 1 588.840 2.957 1 30 KFEFMO CC[C@H](C)[C@H]([NH2+]C[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)OCc1ccccc1 ZINC000027855561 561886496 /nfs/dbraw/zinc/88/64/96/561886496.db2.gz NAIZAXSGXCGQDD-KOMOQGMXSA-N 1 1 588.840 2.957 1 30 KFEFMO CC[C@@H](C)[C@H]([NH2+]C[C@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)OCc1ccccc1 ZINC000027855576 561886487 /nfs/dbraw/zinc/88/64/87/561886487.db2.gz NAIZAXSGXCGQDD-FFXRMZKPSA-N 1 1 588.840 2.957 1 30 KFEFMO CC[C@H](C)[C@H]([NH2+]C[C@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)OCc1ccccc1 ZINC000027855582 561886511 /nfs/dbraw/zinc/88/65/11/561886511.db2.gz NAIZAXSGXCGQDD-SJSXQSQASA-N 1 1 588.840 2.957 1 30 KFEFMO CN[C@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1 ZINC000028115539 561903654 /nfs/dbraw/zinc/90/36/54/561903654.db2.gz UNOKKOCWYXLEGO-BBWFWOEESA-N 1 1 639.651 2.535 1 30 KFEFMO CN[C@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1 ZINC000028115545 561903670 /nfs/dbraw/zinc/90/36/70/561903670.db2.gz UNOKKOCWYXLEGO-ZACQAIPSSA-N 1 1 639.651 2.535 1 30 KFEFMO N#Cc1ccccc1N1CC[NH+](C[C@@H](Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(N)=O)C3)OC(N)=O)CC1 ZINC000028129572 561905545 /nfs/dbraw/zinc/90/55/45/561905545.db2.gz OPNPKOZGYIOUCH-QFIPXVFZSA-N 1 1 654.513 2.749 1 30 KFEFMO N#Cc1ccccc1N1CC[NH+](C[C@H](Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(N)=O)C3)OC(N)=O)CC1 ZINC000028129577 561905534 /nfs/dbraw/zinc/90/55/34/561905534.db2.gz OPNPKOZGYIOUCH-JOCHJYFZSA-N 1 1 654.513 2.749 1 30 KFEFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)Cc1c2ccccc2cc2ccccc21)C(=O)NCc1ccccc1 ZINC000028459047 561924669 /nfs/dbraw/zinc/92/46/69/561924669.db2.gz KMNAJQQOKFRDNQ-SVBPBHIXSA-N 1 1 510.642 2.718 1 30 KFEFMO COC[C@H]1OC(=O)C(C[NH+]2CCCCC2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134346 562004130 /nfs/dbraw/zinc/00/41/30/562004130.db2.gz VPMYZHYMFWSGAZ-BNNBOEQISA-N 1 1 515.603 2.738 1 30 KFEFMO COC[C@H]1OC(=O)C(C[N@@H+](C)C(C)(C)C)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134676 562004210 /nfs/dbraw/zinc/00/42/10/562004210.db2.gz YDFVIIKHTIIABF-MNORPUJZSA-N 1 1 517.619 2.983 1 30 KFEFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 ZINC000029336364 562014395 /nfs/dbraw/zinc/01/43/95/562014395.db2.gz PEMLWBZSMMHODM-NAYUSWPISA-N 1 1 636.757 2.528 1 30 KFEFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 ZINC000029338445 562014765 /nfs/dbraw/zinc/01/47/65/562014765.db2.gz PEMLWBZSMMHODM-VEIFUORISA-N 1 1 636.757 2.528 1 30 KFEFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 ZINC000029339667 562014850 /nfs/dbraw/zinc/01/48/50/562014850.db2.gz PEMLWBZSMMHODM-RDAHNBDFSA-N 1 1 636.757 2.528 1 30 KFEFMO COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000036221236 562051430 /nfs/dbraw/zinc/05/14/30/562051430.db2.gz OIFWWNKFALFTTK-IXKJBNIFSA-N 1 1 501.539 2.960 1 30 KFEFMO C#CC[NH2+]CC(=O)N(CC(=O)N(CC(N)=O)CC(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc2ccccc2c1 ZINC000040763947 562079525 /nfs/dbraw/zinc/07/95/25/562079525.db2.gz WUQXRUBSQOUYBJ-UHFFFAOYSA-N 1 1 635.721 2.633 1 30 KFEFMO COC(=O)c1c(C)[nH]c2c1[C@H]1CCN(C(=O)/C=C/c3ccc(OC)cc3)C1=C[C@H]2C(=O)ON1CC[NH+](C)CC1 ZINC000043121405 562646181 /nfs/dbraw/zinc/64/61/81/562646181.db2.gz XTEGZEUEYAFZGC-CFUXTEHNSA-N 1 1 534.613 2.834 1 30 KFEFMO COC(=O)c1c(C)[nH]c2c1[C@H]1CCN(C(=O)/C=C/c3ccc(OC)cc3)C1=C[C@@H]2C(=O)ON1CC[NH+](C)CC1 ZINC000043121408 562646132 /nfs/dbraw/zinc/64/61/32/562646132.db2.gz XTEGZEUEYAFZGC-JCYLEMFHSA-N 1 1 534.613 2.834 1 30 KFEFMO COC(=O)c1c(C)[nH]c2c1[C@@H]1CCN(C(=O)/C=C/c3ccc(OC)cc3)C1=C[C@H]2C(=O)ON1CC[NH+](C)CC1 ZINC000043121411 562646154 /nfs/dbraw/zinc/64/61/54/562646154.db2.gz XTEGZEUEYAFZGC-FEQMTQHMSA-N 1 1 534.613 2.834 1 30 KFEFMO COC(=O)c1c(C)[nH]c2c1[C@@H]1CCN(C(=O)/C=C/c3ccc(OC)cc3)C1=C[C@@H]2C(=O)ON1CC[NH+](C)CC1 ZINC000043121414 562646145 /nfs/dbraw/zinc/64/61/45/562646145.db2.gz XTEGZEUEYAFZGC-ALQXMYAYSA-N 1 1 534.613 2.834 1 30 KFEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)O1)n1cc(C#CCN2CCN(c3ccccc3)CC2)nn1 ZINC000044351906 562654886 /nfs/dbraw/zinc/65/48/86/562654886.db2.gz XWZCSKAGJLFISY-RVUODFHMSA-N 1 1 603.812 2.910 1 30 KFEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)O1)n1cc(C#CCN2CCN(c3ccccc3)CC2)nn1 ZINC000044351909 562654893 /nfs/dbraw/zinc/65/48/93/562654893.db2.gz XWZCSKAGJLFISY-OOWQGDDCSA-N 1 1 603.812 2.910 1 30 KFEFMO N#Cc1ccc(C[N@@H+]2CC[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)C2)cc1 ZINC000044362207 562655781 /nfs/dbraw/zinc/65/57/81/562655781.db2.gz FHUAGMIMNACXJX-DGPALRBDSA-N 1 1 596.688 2.860 1 30 KFEFMO N#Cc1ccc(C[N@@H+]2CC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)C2)cc1 ZINC000044362215 562655797 /nfs/dbraw/zinc/65/57/97/562655797.db2.gz FHUAGMIMNACXJX-JDXGNMNLSA-N 1 1 596.688 2.860 1 30 KFEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)O1)n1cc(C#Cc2ccccn2)nn1 ZINC000044431648 562657926 /nfs/dbraw/zinc/65/79/26/562657926.db2.gz ZXXZSYAHJKFAKM-KYJCGIAXSA-N 1 1 506.651 2.531 1 30 KFEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)O1)n1cc(C#Cc2ccccn2)nn1 ZINC000044431652 562657928 /nfs/dbraw/zinc/65/79/28/562657928.db2.gz ZXXZSYAHJKFAKM-CCWFPMLQSA-N 1 1 506.651 2.531 1 30 KFEFMO NC(=S)N/N=C1\c2ccccc2N(CN2CCN(c3cc[nH+]c4cc(C(F)(F)F)ccc43)CC2)C1=O ZINC000045356844 562661922 /nfs/dbraw/zinc/66/19/22/562661922.db2.gz HVRAJWSYWNXJIH-MWAVMZGNSA-N 1 1 513.549 2.917 1 30 KFEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCNC(N)=[NH2+] ZINC000049776384 562679459 /nfs/dbraw/zinc/67/94/59/562679459.db2.gz NSMUITYTUDRYSP-ZWDYZTTJSA-N 1 1 652.800 2.578 1 30 KFEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCNC(N)=[NH2+] ZINC000049778314 562681210 /nfs/dbraw/zinc/68/12/10/562681210.db2.gz NSMUITYTUDRYSP-ISSPZXTRSA-N 1 1 652.800 2.578 1 30 KFEFMO O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CC[NH+](CCOCCO)CC1 ZINC000049881451 562690834 /nfs/dbraw/zinc/69/08/34/562690834.db2.gz WFQCEVIDLOLEDG-UOLJZGQOSA-N 1 1 556.461 2.585 1 30 KFEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1CCCNC(N)=[NH2+] ZINC000049938376 562695193 /nfs/dbraw/zinc/69/51/93/562695193.db2.gz NSMUITYTUDRYSP-NXVJRICRSA-N 1 1 652.800 2.578 1 30 KFEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@H]1CCCNC(N)=[NH2+] ZINC000049942241 562695384 /nfs/dbraw/zinc/69/53/84/562695384.db2.gz NSMUITYTUDRYSP-JDIHBLRXSA-N 1 1 652.800 2.578 1 30 KFEFMO CCCC[N@@H+](C)CC1=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@@]2(C)[C@@H](COC)OC1=O ZINC000053214608 562696442 /nfs/dbraw/zinc/69/64/42/562696442.db2.gz RWJMVOYUFSPBIF-BNNBOEQISA-N 1 1 517.619 2.984 1 30 KFEFMO C=C[C@@]1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NN4CC[NH+](C)CC4)cc3OC)ncc2N(C)C1=O ZINC000059222686 562701926 /nfs/dbraw/zinc/70/19/26/562701926.db2.gz IVRPFXYSCCXTAK-MUUNZHRXSA-N 1 1 552.655 2.741 1 30 in-vitro KFEFMO COc1ccc(CN2CC[NH+](CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccc(C#N)cc3)CC2)c(OC)c1OC ZINC000072116361 562723086 /nfs/dbraw/zinc/72/30/86/562723086.db2.gz GGLQQIXKZWYXBH-UHFFFAOYSA-N 1 1 615.691 2.656 1 30 KFEFMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](OCc1cn([C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)nn1)c1ccnc2ccc(OC)cc21 ZINC000072123670 562724831 /nfs/dbraw/zinc/72/48/31/562724831.db2.gz RZWDKPPSNLGCSP-GOUBFSNWSA-N 1 1 629.718 2.669 1 30 KFEFMO C[NH+]1CCN(CCCc2ccc(S(=O)(=O)n3c4ccccc4cc3C3(O)C=CC(=O)C=C3)cc2)CC1 ZINC000082153786 562740221 /nfs/dbraw/zinc/74/02/21/562740221.db2.gz OSJMZVJFLOQGCD-UHFFFAOYSA-N 1 1 505.640 2.941 1 30 KFEFMO C[C@@H]1[NH2+][C@H](C[C@@H](CC=O)CC[C@H]2C#CC[C@@H]3C[C@@](C)(CCN3)[NH2+]C[C@](O)(CC(=O)[O-])CCCC2)CC[C@H]1O ZINC000085488051 291767797 /nfs/dbraw/zinc/76/77/97/291767797.db2.gz MYIJFUIHTFEQED-ORYYJGMDSA-N 1 1 533.754 2.753 1 30 biogenic,in-vitro KFEFMO C[N+](C)(C)CCCOc1c(Br)cc(CC(=N[O-])C(=O)NCCc2c[nH]c(N)[nH+]2)cc1Br ZINC000085813504 717137400 /nfs/dbraw/zinc/13/74/00/717137400.db2.gz GESWTAZPAHIWME-UHFFFAOYSA-O 1 1 561.299 2.724 1 30 KFEFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2cncnc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095600287 562778731 /nfs/dbraw/zinc/77/87/31/562778731.db2.gz GVDJVSBPXRZCOM-LZCXECNNSA-N 1 1 512.676 2.919 1 30 KFEFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2cncnc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095600287 562778730 /nfs/dbraw/zinc/77/87/30/562778730.db2.gz GVDJVSBPXRZCOM-LZCXECNNSA-N 1 1 512.676 2.919 1 30 KFEFMO COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](C[N@@H+](C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095602756 562780215 /nfs/dbraw/zinc/78/02/15/562780215.db2.gz YLMWHHWYIGARGO-XJGOYTCSSA-N 1 1 550.681 2.786 1 30 KFEFMO COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](C[N@H+](C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095602756 562780214 /nfs/dbraw/zinc/78/02/14/562780214.db2.gz YLMWHHWYIGARGO-XJGOYTCSSA-N 1 1 550.681 2.786 1 30 KFEFMO C[N@H+]1CCC[C@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)C1 ZINC000096176135 562792096 /nfs/dbraw/zinc/79/20/96/562792096.db2.gz YUCJYTFPJFQSPI-NRFANRHFSA-N 1 1 543.578 2.801 1 30 KFEFMO O=C(NCC#Cc1ccc2ncc(NC3CC[NH+](C4COC4)CC3)nc2c1)c1ccnn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176164 562792149 /nfs/dbraw/zinc/79/21/49/562792149.db2.gz OJNCFJZRYJJUKM-UHFFFAOYSA-N 1 1 585.615 2.570 1 30 KFEFMO O=C(NCC#Cc1ccc2ncc(NC3CC[NH+](C4COC4)CC3)nc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176166 562792122 /nfs/dbraw/zinc/79/21/22/562792122.db2.gz JXHCJCIPOQZMGV-UHFFFAOYSA-N 1 1 585.615 2.570 1 30 KFEFMO O=C(NCC#Cc1ccc2ncc(NC3CC[NH+](C4COC4)CC3)nc2c1)c1cccn([C@H](CO)c2cccc(F)c2)c1=O ZINC000096176171 562792143 /nfs/dbraw/zinc/79/21/43/562792143.db2.gz LEXPBNKAURZGMQ-SSEXGKCCSA-N 1 1 596.663 2.569 1 30 KFEFMO C[NH+]1CCN(CCCOc2ccnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc32)CC1 ZINC000096176206 562792179 /nfs/dbraw/zinc/79/21/79/562792179.db2.gz OGJLDALPPVOBLN-UHFFFAOYSA-N 1 1 586.643 2.916 1 30 KFEFMO C[N@H+]1CC[C@H](Oc2ccnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc32)C1 ZINC000096176212 562792167 /nfs/dbraw/zinc/79/21/67/562792167.db2.gz XTTCXGIDKKGNDW-NRFANRHFSA-N 1 1 529.547 2.982 1 30 KFEFMO CC[NH+]1CCN(C(=O)c2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000096176332 562792333 /nfs/dbraw/zinc/79/23/33/562792333.db2.gz CBWRUAZKKDZXBP-UHFFFAOYSA-N 1 1 570.600 2.677 1 30 KFEFMO C[N@H+]1CCC[C@@H](NC(=O)c2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)C1 ZINC000096176334 562792335 /nfs/dbraw/zinc/79/23/35/562792335.db2.gz WMNFQSASTFRMSE-XMMPIXPASA-N 1 1 570.600 2.724 1 30 KFEFMO CC(=O)NCCC[N@H+](C)CCCNC(=S)NCCSCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000096307580 562796351 /nfs/dbraw/zinc/79/63/51/562796351.db2.gz LGPMLEYFPBDEAP-QXZCLTAKSA-N 1 1 680.953 2.949 1 30 KFEFMO CC(=O)Nc1cc(Nc2cc(Nc3cn(CC[NH+]4CCOCC4)cn3)n3ncc(C#N)c3n2)ccc1C ZINC000096921701 562801505 /nfs/dbraw/zinc/80/15/05/562801505.db2.gz GAYRUQZKFOFHPT-UHFFFAOYSA-N 1 1 500.567 2.884 1 30 KFEFMO C=C1C[C@]23C[C@H](O)[C@@]4(O)[C@]56C[C@@H](O)C[C@@]4(C)C[N@H+](C)[C@H]5[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36 ZINC000113243188 562826418 /nfs/dbraw/zinc/82/64/18/562826418.db2.gz PISLVTVZMHAKFK-JMYLCKOWSA-N 1 1 541.685 2.522 1 30 KFEFMO C=C1C[C@]23C[C@H](O)[C@@]4(O)[C@]56C[C@@H](O)C[C@@]4(C)C[N@H+](C)[C@@H]5[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36 ZINC000113243190 562826391 /nfs/dbraw/zinc/82/63/91/562826391.db2.gz PISLVTVZMHAKFK-BVIOLJJUSA-N 1 1 541.685 2.522 1 30 KFEFMO C[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccc(C#N)cn4)n[nH]c3C2(C)C)[C@@H](C)C[N@H+]1CC1CCOCC1 ZINC000114182660 562827838 /nfs/dbraw/zinc/82/78/38/562827838.db2.gz LJQVTEDWNZBUJS-MSOLQXFVSA-N 1 1 520.638 2.921 1 30 KFEFMO CC(=O)Nc1ccc(-c2nc(SCc3cccc(CCC(=O)N4CC[NH+](C)CC4)n3)nc(N)c2C#N)cc1 ZINC000114896626 562828529 /nfs/dbraw/zinc/82/85/29/562828529.db2.gz KEJUGYGPEARNCU-UHFFFAOYSA-N 1 1 530.658 2.950 1 30 KFEFMO CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc32)C[N@H+]1C/C=C\[C@@H]([NH3+])CS)C(=O)[O-] ZINC000139290519 581100622 /nfs/dbraw/zinc/10/06/22/581100622.db2.gz ZPEYKBWNEFULMN-MGKSKPROSA-N 1 1 503.690 2.797 1 30 KFEFMO CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc32)C[N@@H+]1C/C=C\[C@@H]([NH3+])CS)C(=O)[O-] ZINC000139290519 581100621 /nfs/dbraw/zinc/10/06/21/581100621.db2.gz ZPEYKBWNEFULMN-MGKSKPROSA-N 1 1 503.690 2.797 1 30 KFEFMO CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc32)C[N@H+]1C/C=C/[C@@H]([NH3+])CS)C(=O)[O-] ZINC000139290634 562832437 /nfs/dbraw/zinc/83/24/37/562832437.db2.gz ZPEYKBWNEFULMN-AYPLTYEISA-N 1 1 503.690 2.797 1 30 KFEFMO CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc32)C[N@@H+]1C/C=C/[C@@H]([NH3+])CS)C(=O)[O-] ZINC000139290634 562832436 /nfs/dbraw/zinc/83/24/36/562832436.db2.gz ZPEYKBWNEFULMN-AYPLTYEISA-N 1 1 503.690 2.797 1 30 KFEFMO C[N@H+]1CCC[C@@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)C1 ZINC000144970772 562836768 /nfs/dbraw/zinc/83/67/68/562836768.db2.gz YUCJYTFPJFQSPI-OAQYLSRUSA-N 1 1 543.578 2.801 1 30 KFEFMO C[N@H+]1CC[C@@H](Oc2ccnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc32)C1 ZINC000144975161 562836762 /nfs/dbraw/zinc/83/67/62/562836762.db2.gz XTTCXGIDKKGNDW-OAQYLSRUSA-N 1 1 529.547 2.982 1 30 KFEFMO C[N@H+]1CCC[C@H](NC(=O)c2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)C1 ZINC000144983729 562836830 /nfs/dbraw/zinc/83/68/30/562836830.db2.gz WMNFQSASTFRMSE-DEOSSOPVSA-N 1 1 570.600 2.724 1 30 KFEFMO CCc1ncnc(-c2ccc(C(=O)NC3CC([NH+]4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148693768 562841655 /nfs/dbraw/zinc/84/16/55/562841655.db2.gz VONFXXSSJFKPNK-UHFFFAOYSA-N 1 1 513.621 2.730 1 30 KFEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+](CC(C)(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148715189 562841691 /nfs/dbraw/zinc/84/16/91/562841691.db2.gz AVOLABBAFBXDDY-UHFFFAOYSA-N 1 1 502.594 2.751 1 30 KFEFMO CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CC[NH+](C)CC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148757419 562841779 /nfs/dbraw/zinc/84/17/79/562841779.db2.gz CSYCUFPOSGBKQW-UHFFFAOYSA-N 1 1 539.684 2.944 1 30 KFEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+]([C@@H](C)CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148987974 562842028 /nfs/dbraw/zinc/84/20/28/562842028.db2.gz HTQDGBRDNHEJRY-SFHVURJKSA-N 1 1 505.022 2.875 1 30 KFEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+]([C@H](C)CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148988181 562842044 /nfs/dbraw/zinc/84/20/44/562842044.db2.gz HTQDGBRDNHEJRY-GOSISDBHSA-N 1 1 505.022 2.875 1 30 KFEFMO CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NC(=O)OCCCC[NH+]3CCOCC3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000150537879 562844032 /nfs/dbraw/zinc/84/40/32/562844032.db2.gz VOSHQDSKIBTGPA-JJQDOXOXSA-N 1 1 730.856 2.601 1 30 KFEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+]([C@@H]4CCC[C@@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167460243 562850863 /nfs/dbraw/zinc/85/08/63/562850863.db2.gz HBUWXCRVXVUSIE-FTJBHMTQSA-N 1 1 514.605 2.893 1 30 KFEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+]([C@H]4CCC[C@@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167460327 562850879 /nfs/dbraw/zinc/85/08/79/562850879.db2.gz HBUWXCRVXVUSIE-UIOOFZCWSA-N 1 1 514.605 2.893 1 30 KFEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+]([C@@H]4CCC[C@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167460381 562850843 /nfs/dbraw/zinc/85/08/43/562850843.db2.gz HBUWXCRVXVUSIE-CLJLJLNGSA-N 1 1 514.605 2.893 1 30 KFEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+]([C@H]4CCC[C@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167460489 562850852 /nfs/dbraw/zinc/85/08/52/562850852.db2.gz HBUWXCRVXVUSIE-IZZNHLLZSA-N 1 1 514.605 2.893 1 30 KFEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+](C[C@@H](C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167467556 562850891 /nfs/dbraw/zinc/85/08/91/562850891.db2.gz OJHZGOVZQFYDCL-GOSISDBHSA-N 1 1 505.022 2.875 1 30 KFEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+](C[C@H](C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167467664 562850903 /nfs/dbraw/zinc/85/09/03/562850903.db2.gz OJHZGOVZQFYDCL-SFHVURJKSA-N 1 1 505.022 2.875 1 30 KFEFMO C[NH+]1CCN(c2cc(C(F)(F)F)nc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)n2)CC1 ZINC000169310227 562854725 /nfs/dbraw/zinc/85/47/25/562854725.db2.gz VXHHIPNHNBMMJV-HXUWFJFHSA-N 1 1 501.557 2.694 1 30 KFEFMO C[NH+]1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1 ZINC000169310232 562854742 /nfs/dbraw/zinc/85/47/42/562854742.db2.gz YMFDSPVIOOOQTH-HXUWFJFHSA-N 1 1 501.557 2.694 1 30 KFEFMO C[NH+]1CCN(c2cc(N3CCCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1 ZINC000169310242 562854767 /nfs/dbraw/zinc/85/47/67/562854767.db2.gz JNWZPZQICCVLFU-FQEVSTJZSA-N 1 1 501.557 2.837 1 30 KFEFMO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](O)[C@H](OC(=O)C[N@H+](C)C1CCCCC1)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000169313424 562855620 /nfs/dbraw/zinc/85/56/20/562855620.db2.gz LFVDMGLIOCBNGZ-OJNHPKAKSA-N 1 1 521.695 2.765 1 30 KFEFMO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](O)[C@H](OC(=O)C[N@@H+](C)C1CCCCC1)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000169313424 562855619 /nfs/dbraw/zinc/85/56/19/562855619.db2.gz LFVDMGLIOCBNGZ-OJNHPKAKSA-N 1 1 521.695 2.765 1 30 KFEFMO CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NCC=O)[C@@H]1O)[C@@H]32 ZINC000169327984 562858202 /nfs/dbraw/zinc/85/82/02/562858202.db2.gz WTERXNYEYHZWQB-ICJOCJBCSA-N 1 1 795.978 2.562 1 30 KFEFMO CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NCC=O)[C@@H]1O)[C@@H]32 ZINC000169327984 562858201 /nfs/dbraw/zinc/85/82/01/562858201.db2.gz WTERXNYEYHZWQB-ICJOCJBCSA-N 1 1 795.978 2.562 1 30 KFEFMO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)C[N@H+](C)C1CCCCC1)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000169368998 562864652 /nfs/dbraw/zinc/86/46/52/562864652.db2.gz WTTVMJJCZAOUPA-OJNHPKAKSA-N 1 1 521.695 2.765 1 30 KFEFMO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)C[N@@H+](C)C1CCCCC1)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000169368998 562864651 /nfs/dbraw/zinc/86/46/51/562864651.db2.gz WTTVMJJCZAOUPA-OJNHPKAKSA-N 1 1 521.695 2.765 1 30 KFEFMO Cn1c(C[NH+](C)C)nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21 ZINC000169710284 562870605 /nfs/dbraw/zinc/87/06/05/562870605.db2.gz DFYZJGHVQXRCDQ-UHFFFAOYSA-N 1 1 541.562 2.848 1 30 KFEFMO CO[C@@H]1CC[N@H+](C2CN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C2)C1 ZINC000169711915 562871156 /nfs/dbraw/zinc/87/11/56/562871156.db2.gz RFTPABZVJODLBF-GOSISDBHSA-N 1 1 504.986 2.748 1 30 KFEFMO CO[C@@H]1CC[N@@H+](C2CN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C2)C1 ZINC000169711915 562871155 /nfs/dbraw/zinc/87/11/55/562871155.db2.gz RFTPABZVJODLBF-GOSISDBHSA-N 1 1 504.986 2.748 1 30 KFEFMO CO[C@H]1CC[N@H+](C2CN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C2)C1 ZINC000169711916 562871181 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