smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N[C@@](C)(C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCNC(N)=[NH2+])c1ccccc1 ZINC000003801149 562938213 /nfs/dbraw/zinc/93/82/13/562938213.db2.gz ZWKSSXGHRSZDSR-XGHQBKJUSA-N 1 0 430.509 -0.414 1 30 IBEFRO CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(N)=[NH2+] ZINC000005962743 562945508 /nfs/dbraw/zinc/94/55/08/562945508.db2.gz GDBQQVLCIARPGH-IXDOHACOSA-N 1 0 426.562 -0.195 1 30 in-vivo IBEFRO CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CC2([NH3+])CCCCC2)nc3N)[C@H](O)[C@@H]1O ZINC000012405632 562981955 /nfs/dbraw/zinc/98/19/55/562981955.db2.gz OJVLFZZSDOPUBQ-QCUYGVNKSA-N 1 0 429.481 -0.823 1 30 IBEFRO COC(=O)[C@H](COC(=O)c1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C ZINC000013442636 562986548 /nfs/dbraw/zinc/98/65/48/562986548.db2.gz GGIPWEUKNCHHQV-KKUMJFAQSA-N 1 0 425.507 -0.101 1 30 IBEFRO COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)CNC(=O)CNC(N)=[NH2+] ZINC000013579743 562994501 /nfs/dbraw/zinc/99/45/01/562994501.db2.gz PZRSPVXDDCJCBQ-IBGZPJMESA-N 1 0 435.484 -0.324 1 30 IBEFRO CC[C@@H](C)[C@@H](C[NH2+][C@H](C(=O)N[C@@H](CCO)C(=O)[O-])[C@@H](C)CC)NC(=O)[C@@H]([NH3+])CS ZINC000013734930 563002250 /nfs/dbraw/zinc/00/22/50/563002250.db2.gz RAJFQSRCAGFUNS-GWNLFYIMSA-N 1 0 434.603 -0.270 1 30 IBEFRO CC[C@H](C)[C@@H](C[NH2+][C@H](C(=O)N[C@@H](CCO)C(=O)[O-])[C@@H](C)CC)NC(=O)[C@@H]([NH3+])CS ZINC000013734933 563002265 /nfs/dbraw/zinc/00/22/65/563002265.db2.gz RAJFQSRCAGFUNS-SBOZNWLOSA-N 1 0 434.603 -0.270 1 30 IBEFRO CC[C@@H](C)[C@@H](C[NH2+][C@H](C(=O)N[C@@H](CCO)C(=O)[O-])[C@H](C)CC)NC(=O)[C@@H]([NH3+])CS ZINC000013734936 563002237 /nfs/dbraw/zinc/00/22/37/563002237.db2.gz RAJFQSRCAGFUNS-XMEMRUQMSA-N 1 0 434.603 -0.270 1 30 IBEFRO CC[C@@H](C)[C@H]([NH2+]C[C@@H](NC(=O)[C@@H]([NH3+])CS)[C@@H](C)CC)C(=O)N[C@@H](CCO)C(=O)[O-] ZINC000013734939 563002244 /nfs/dbraw/zinc/00/22/44/563002244.db2.gz RAJFQSRCAGFUNS-OHQCYIMMSA-N 1 0 434.603 -0.270 1 30 IBEFRO CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(O)O)=C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O ZINC000013802904 563008077 /nfs/dbraw/zinc/00/80/77/563008077.db2.gz WPXLGLWNXHFMTE-CGTJXYLNSA-N 1 0 433.509 -0.792 1 30 IBEFRO CC(C)(C)OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCNC(N)=[NH2+])[C@H]2C(N)=O)CC1 ZINC000013860501 563012589 /nfs/dbraw/zinc/01/25/89/563012589.db2.gz CBGNIBUPSHCBIU-NEPJUHHUSA-N 1 0 425.490 -0.975 1 30 IBEFRO CNC(=O)[C@@H]1[C@@H](CCCNC(N)=[NH2+])C(=O)N1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000013860502 563012586 /nfs/dbraw/zinc/01/25/86/563012586.db2.gz HXHUFCTVAIQYDR-OLZOCXBDSA-N 1 0 439.517 -0.714 1 30 IBEFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCNC(N)=[NH2+])C(C)C ZINC000026020753 563028677 /nfs/dbraw/zinc/02/86/77/563028677.db2.gz RMRDWWFGHSBDRE-FHWLQOOXSA-N 1 0 446.552 -0.388 1 30 IBEFRO CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(N)=[NH2+] ZINC000026021490 563028668 /nfs/dbraw/zinc/02/86/68/563028668.db2.gz CRVFSZJBXPGLOQ-HJWJTTGWSA-N 1 0 426.562 -0.195 1 30 IBEFRO C[C@@](Cc1ccccc1)(NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000027091912 563039350 /nfs/dbraw/zinc/03/93/50/563039350.db2.gz DWEXMZCASGMEFZ-QYWGDWMGSA-N 1 0 432.525 -0.521 1 30 IBEFRO C[C@](Cc1ccccc1)(NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000027091918 563039315 /nfs/dbraw/zinc/03/93/15/563039315.db2.gz DWEXMZCASGMEFZ-CKJXQJPGSA-N 1 0 432.525 -0.521 1 30 IBEFRO C[C@@](C=O)(CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1 ZINC000027442823 563042448 /nfs/dbraw/zinc/04/24/48/563042448.db2.gz AUQDSRLBJBDQCK-SPEDKVCISA-N 1 0 428.537 -0.181 1 30 IBEFRO C#C[C@H](CC(=O)OCC)NC(=O)Cn1c(=O)[nH]c2ccc(N3CC[NH2+]CC3)cc2c1=O ZINC000027523283 563042876 /nfs/dbraw/zinc/04/28/76/563042876.db2.gz FYCCPWCFHWCUJP-CQSZACIVSA-N 1 0 427.461 -0.829 1 30 IBEFRO CC[C@H](C)[C@H]([NH3+])C(=O)N(O)C[C@H]1O[C@@H](CCn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O ZINC000028017537 563049966 /nfs/dbraw/zinc/04/99/66/563049966.db2.gz QGQKSIGEHDBHND-ZPUCZNJJSA-N 1 0 434.497 -0.189 1 30 IBEFRO CSCC[C@H]([NH3+])C(=O)N(O)C[C@H]1O[C@@H](Cn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O ZINC000028096656 563050531 /nfs/dbraw/zinc/05/05/31/563050531.db2.gz QBXRNSBDHMHRQY-NPJQDHAYSA-N 1 0 438.510 -0.873 1 30 IBEFRO C[NH2+][C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000029464090 563080272 /nfs/dbraw/zinc/08/02/72/563080272.db2.gz LVCPRLFCRFDKSQ-ULQDDVLXSA-N 1 0 432.525 -0.569 1 30 IBEFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C=O)CCCNC(N)=[NH2+] ZINC000038654030 563098043 /nfs/dbraw/zinc/09/80/43/563098043.db2.gz FVYMUBVDOSCORG-HJWJTTGWSA-N 1 0 426.562 -0.195 1 30 IBEFRO [NH3+]CCCC[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000040899660 563110830 /nfs/dbraw/zinc/11/08/30/563110830.db2.gz FSKNGWLAOITBFM-PMPSAXMXSA-N 1 0 425.555 -0.148 1 30 IBEFRO CC(C)OCCCNC(=O)C[NH+]1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1 ZINC000049033815 563136047 /nfs/dbraw/zinc/13/60/47/563136047.db2.gz CWVJNBPGFFMXSQ-QGZVFWFLSA-N 1 0 426.587 -0.017 1 30 IBEFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS)C(N)=O ZINC000049112723 563138350 /nfs/dbraw/zinc/13/83/50/563138350.db2.gz IPDDWJJFMCLJBE-GJZGRUSLSA-N 1 0 433.538 -0.642 1 30 IBEFRO C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C[N@@H+](C)[C@H]3[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2CC1 ZINC000053229177 563141260 /nfs/dbraw/zinc/14/12/60/563141260.db2.gz MNAWDQMMWDFOOT-GENZPFFZSA-N 1 0 441.521 -0.446 1 30 IBEFRO C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C[NH2+][C@H]3[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2CC1 ZINC000053244194 563141633 /nfs/dbraw/zinc/14/16/33/563141633.db2.gz ACTGKPXBCPDUNM-KXJKKQRISA-N 1 0 427.494 -0.789 1 30 IBEFRO CC(=NNC(=N)N)c1cc(NC(=O)CCCCNC(N)=[NH2+])cc(C(C)=NNC(=N)N)c1 ZINC000066259693 563160567 /nfs/dbraw/zinc/16/05/67/563160567.db2.gz ZRGFUKNZBQIRDT-ILLNUACUSA-N 1 0 430.521 -0.307 1 30 IBEFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@@H](O)C(=O)NO)C(N)=O ZINC000095582077 563187803 /nfs/dbraw/zinc/18/78/03/563187803.db2.gz NJAHRDUAPNLICL-IXDOHACOSA-N 1 0 444.492 -0.902 1 30 IBEFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O ZINC000095582644 563187941 /nfs/dbraw/zinc/18/79/41/563187941.db2.gz NJAHRDUAPNLICL-IKGGRYGDSA-N 1 0 444.492 -0.902 1 30 IBEFRO C=CCOc1ccc(C[C@H]([NH3+])C(=O)NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1 ZINC000061922264 563149392 /nfs/dbraw/zinc/14/93/92/563149392.db2.gz LJRVWZHGKVSXMA-INDMIFKZSA-N 1 0 444.488 -0.256 3 30 IBEFRO