smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](c1ccccc1)N(CC(N)=O)C(=O)CN(Cc1ccccc1)C(=O)C[NH2+]CCCNC(N)=[NH2+] ZINC000013489137 562968502 /nfs/dbraw/zinc/96/85/02/562968502.db2.gz OAOMSNIFYJAFFL-LJQANCHMSA-N 2 0 481.601 0.343 1 30 JCEFRP C[C@@H](c1ccccc1)N(CC(N)=O)C(=O)CN(Cc1ccccc1)C(=O)C[NH2+]CCCNC(N)=[NH2+] ZINC000013489139 562968497 /nfs/dbraw/zinc/96/84/97/562968497.db2.gz OAOMSNIFYJAFFL-IBGZPJMESA-N 2 0 481.601 0.343 1 30 JCEFRP C[NH2+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1ccccn1 ZINC000013612377 562979565 /nfs/dbraw/zinc/97/95/65/562979565.db2.gz MUPVIGHETAMQEU-BDTNDASRSA-N 2 0 493.612 0.624 1 30 JCEFRP CN1C(=O)N(C)[C@@]2(Oc3c(O)cc4c(c3C3=C2C(=O)c2c(CC[NH3+])c[nH]c2C3=O)CC[N+]4(C)C)C1=O ZINC000014977569 563010608 /nfs/dbraw/zinc/01/06/08/563010608.db2.gz UEKKREMMIOJMRO-VWLOTQADSA-O 2 0 492.512 0.790 1 30 in-vivo JCEFRP CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c(c3C3=C2C(=O)c2c(CC[NH3+])c[nH]c2C3=O)CC[N+]4(C)C)C1=O ZINC000015212618 563011304 /nfs/dbraw/zinc/01/13/04/563011304.db2.gz UEKKREMMIOJMRO-RUZDIDTESA-O 2 0 492.512 0.790 1 30 in-vivo JCEFRP NC(=[NH2+])NCCCCCCNC(=O)[C@H](OCc1ccccc1)C(=O)NCCCC[NH2+]CCC[NH3+] ZINC000026737107 563034561 /nfs/dbraw/zinc/03/45/61/563034561.db2.gz RUTGSSPUTSHNAT-NRFANRHFSA-N 3 0 477.654 0.357 1 30 JCEFRP NC(=[NH2+])NCCCCCCNC(=O)[C@@H](OCc1ccccc1)C(=O)NCCCC[NH2+]CCC[NH3+] ZINC000026737112 563034551 /nfs/dbraw/zinc/03/45/51/563034551.db2.gz RUTGSSPUTSHNAT-OAQYLSRUSA-N 3 0 477.654 0.357 1 30 JCEFRP NC(=[NH2+])NCCCCCCNC(=O)[C@H](Cc1ccccc1)C(=O)NCCCC[NH2+]CCC[NH3+] ZINC000026739946 563034653 /nfs/dbraw/zinc/03/46/53/563034653.db2.gz RJJUFMHSTYICFN-NRFANRHFSA-N 3 0 461.655 0.630 1 30 JCEFRP NC(=[NH2+])NCCCCCCNC(=O)[C@@H](Cc1ccccc1)C(=O)NCCCC[NH2+]CCC[NH3+] ZINC000026739951 563034637 /nfs/dbraw/zinc/03/46/37/563034637.db2.gz RJJUFMHSTYICFN-OAQYLSRUSA-N 3 0 461.655 0.630 1 30 JCEFRP NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)c1nccs1 ZINC000027518650 581098045 /nfs/dbraw/zinc/09/80/45/581098045.db2.gz ADVQATPYEGKJGJ-OKZBNKHCSA-N 2 0 485.614 0.425 1 30 JCEFRP NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)c1nccs1 ZINC000027518651 581098177 /nfs/dbraw/zinc/09/81/77/581098177.db2.gz ADVQATPYEGKJGJ-FGTMMUONSA-N 2 0 485.614 0.425 1 30 JCEFRP NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)c1nccs1 ZINC000027518652 563044648 /nfs/dbraw/zinc/04/46/48/563044648.db2.gz ADVQATPYEGKJGJ-BZSNNMDCSA-N 2 0 485.614 0.425 1 30 JCEFRP NC(=[NH2+])NCCCCCCNC(=O)COC(=O)NCCCC[NH2+]CC[C@H](N)C(F)(F)F ZINC000027526652 563045609 /nfs/dbraw/zinc/04/56/09/563045609.db2.gz BKPDSAYTTNQIOM-AWEZNQCLSA-N 2 0 455.526 0.312 1 30 JCEFRP NC(=[NH2+])NCCCCCCNC(=O)COC(=O)NCCCC[NH2+]CC[C@@H](N)C(F)(F)F ZINC000027526654 563045578 /nfs/dbraw/zinc/04/55/78/563045578.db2.gz BKPDSAYTTNQIOM-CQSZACIVSA-N 2 0 455.526 0.312 1 30 JCEFRP NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)c1nccs1 ZINC000027620947 563047236 /nfs/dbraw/zinc/04/72/36/563047236.db2.gz XDBKSWKAJASTAM-IKGGRYGDSA-N 2 0 471.587 0.035 1 30 JCEFRP CC(C)[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1 ZINC000027627216 563047407 /nfs/dbraw/zinc/04/74/07/563047407.db2.gz UZUKECUQJIATAU-FGTMMUONSA-N 2 0 487.630 0.575 1 30 JCEFRP NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)c1nccs1 ZINC000027629871 563047513 /nfs/dbraw/zinc/04/75/13/563047513.db2.gz MPJRCZPCQDWBLB-QRVBRYPASA-N 2 0 499.641 0.815 1 30 JCEFRP C[S@@+](Cc1ccc2cc1C(=O)NCC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2)c1ccccc1 ZINC000029328042 563100511 /nfs/dbraw/zinc/10/05/11/563100511.db2.gz INEMIJDKBXDAEP-AONNBLCTSA-O 2 0 469.591 0.714 1 30 JCEFRP C[S@+](Cc1ccc2cc1C(=O)NCC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2)c1ccccc1 ZINC000029328047 563100502 /nfs/dbraw/zinc/10/05/02/563100502.db2.gz INEMIJDKBXDAEP-ASPBEGMCSA-O 2 0 469.591 0.714 1 30 JCEFRP C[S@@+](Cc1ccc2cc1C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2)c1ccccc1 ZINC000029328052 563100483 /nfs/dbraw/zinc/10/04/83/563100483.db2.gz INEMIJDKBXDAEP-DUTUXMCTSA-O 2 0 469.591 0.714 1 30 JCEFRP C[S@+](Cc1ccc2cc1C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2)c1ccccc1 ZINC000029328057 563100499 /nfs/dbraw/zinc/10/04/99/563100499.db2.gz INEMIJDKBXDAEP-FPYOTAMTSA-O 2 0 469.591 0.714 1 30 JCEFRP C[S@@+](Cc1ccc2c(c1)C(=O)NCC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2)c1ccccc1 ZINC000029337872 563100827 /nfs/dbraw/zinc/10/08/27/563100827.db2.gz ARFSTZAWONQRFI-AONNBLCTSA-O 2 0 469.591 0.714 1 30 JCEFRP C[S@+](Cc1ccc2c(c1)C(=O)NCC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2)c1ccccc1 ZINC000029337876 563100823 /nfs/dbraw/zinc/10/08/23/563100823.db2.gz ARFSTZAWONQRFI-ASPBEGMCSA-O 2 0 469.591 0.714 1 30 JCEFRP C[S@@+](Cc1ccc2c(c1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2)c1ccccc1 ZINC000029337880 563100834 /nfs/dbraw/zinc/10/08/34/563100834.db2.gz ARFSTZAWONQRFI-DUTUXMCTSA-O 2 0 469.591 0.714 1 30 JCEFRP C[S@+](Cc1ccc2c(c1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2)c1ccccc1 ZINC000029337884 563100878 /nfs/dbraw/zinc/10/08/78/563100878.db2.gz ARFSTZAWONQRFI-FPYOTAMTSA-O 2 0 469.591 0.714 1 30 JCEFRP [NH3+]CCCCCNC(=O)C[C@@H]1C[NH2+][C@H](C(=O)N2CC[C@@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1 ZINC000034509590 563113747 /nfs/dbraw/zinc/11/37/47/563113747.db2.gz VXPAAABROXRBQT-PBVWOCPUSA-N 2 0 459.591 0.738 1 30 JCEFRP [NH3+]CCCCCNC(=O)C[C@@H]1C[NH2+][C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1 ZINC000034509591 563113728 /nfs/dbraw/zinc/11/37/28/563113728.db2.gz VXPAAABROXRBQT-XBZUYWNMSA-N 2 0 459.591 0.738 1 30 JCEFRP [NH3+]CCCCCNC(=O)C[C@H]1C[NH2+][C@H](C(=O)N2CC[C@@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1 ZINC000034509592 563113768 /nfs/dbraw/zinc/11/37/68/563113768.db2.gz VXPAAABROXRBQT-UFGBVDADSA-N 2 0 459.591 0.738 1 30 JCEFRP [NH3+]CCCCCNC(=O)C[C@H]1C[NH2+][C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1 ZINC000034509593 563113753 /nfs/dbraw/zinc/11/37/53/563113753.db2.gz VXPAAABROXRBQT-UTYWTXRGSA-N 2 0 459.591 0.738 1 30 JCEFRP CN1C(=O)[C@H](C2=C(c3c(O)c(O)ccc3CC[NH+](C)C)C(=O)c3[nH]cc(CC[NH3+])c3C2=O)N(C)C1=O ZINC000058582055 563207773 /nfs/dbraw/zinc/20/77/73/563207773.db2.gz PWDFSLXNDJPPRQ-FQEVSTJZSA-N 2 0 495.536 0.756 1 30 in-vivo JCEFRP C[NH2+]CCNC(=[NH2+])N1C=C[C@H](C[NH2+]C)[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@@](O)(C=O)C[C@]32[C@H](C)CC1 ZINC000103524720 560051241 /nfs/dbraw/zinc/05/12/41/560051241.db2.gz PGAHUTLUROWAQY-BHYITLAQSA-N 2 0 459.591 0.533 1 30 biogenic,in-vitro JCEFRP