smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1cnn2c1[nH]c(C[N@H+](C)[C@H]1CCNC1=O)cc2=O ZINC000759424982 583213307 /nfs/dbraw/zinc/21/33/07/583213307.db2.gz SZWBRIKMXUJTHN-NSHDSACASA-N 1 1 333.348 -0.068 20 10 EBCDMO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+](C)[C@H]1CCNC1=O)cc2=O ZINC000759424982 583213309 /nfs/dbraw/zinc/21/33/09/583213309.db2.gz SZWBRIKMXUJTHN-NSHDSACASA-N 1 1 333.348 -0.068 20 10 EBCDMO C[N@H+]1CC[C@@](O)(CNC(=O)c2cc(NS(C)(=O)=O)ccc2O)C1 ZINC000762715210 583250475 /nfs/dbraw/zinc/25/04/75/583250475.db2.gz ASOLLIHOUFWJCR-CQSZACIVSA-N 1 1 343.405 -0.440 20 10 EBCDMO COC[C@@]1(C(=O)NC[C@H]([NH3+])c2ccc(N(C)C)cc2)CNCCO1 ZINC000876506908 584517620 /nfs/dbraw/zinc/51/76/20/584517620.db2.gz QIZOQOPOUNAJNS-DOTOQJQBSA-N 1 1 336.436 -0.126 20 10 EBCDMO COC(=O)CNC(=O)C[NH2+]Cc1ccc(N2CCN(C)CC2)cc1 ZINC000877706399 584534109 /nfs/dbraw/zinc/53/41/09/584534109.db2.gz KWCOEKSUKXKDOH-UHFFFAOYSA-N 1 1 334.420 -0.183 20 10 EBCDMO Cn1nnnc1C[NH2+]CCNC(=O)c1ccc(N=NC(N)=O)cc1 ZINC001153047712 831203010 /nfs/dbraw/zinc/20/30/10/831203010.db2.gz KCVHQQUAERASNK-UHFFFAOYSA-N 1 1 331.340 -0.108 20 10 EBCDMO COc1ccc(N2CCN(CCNC(=O)[C@H]([NH3+])CC(N)=O)CC2)cc1 ZINC000269746848 379402404 /nfs/dbraw/zinc/40/24/04/379402404.db2.gz YIRDSZFTJBAGIX-OAHLLOKOSA-N 1 1 349.435 -0.864 20 10 EBCDMO CN(C)c1ccc(CNC(=O)C(=O)NC[C@H]2C[N@@H+](C)CCN2C)cc1 ZINC000785439387 583497787 /nfs/dbraw/zinc/49/77/87/583497787.db2.gz NYLCZHLSAJFERW-INIZCTEOSA-N 1 1 347.463 -0.269 20 10 EBCDMO [NH3+]Cc1nnnn1CC(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000830463195 583967052 /nfs/dbraw/zinc/96/70/52/583967052.db2.gz KXUUDVWQMQAURA-UHFFFAOYSA-N 1 1 349.370 -0.576 20 10 EBCDMO COC[C@]1(C(=O)NC[C@H]([NH3+])c2ccc(N(C)C)cc2)CNCCO1 ZINC000876506910 584517536 /nfs/dbraw/zinc/51/75/36/584517536.db2.gz QIZOQOPOUNAJNS-RDJZCZTQSA-N 1 1 336.436 -0.126 20 10 EBCDMO C[NH2+]C[C@H](C)NC(=O)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000884796553 584638080 /nfs/dbraw/zinc/63/80/80/584638080.db2.gz IWDKKSFMYVRVQZ-AWEZNQCLSA-N 1 1 347.463 -0.221 20 10 EBCDMO CN(CCC[NH3+])C(=O)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000885210398 584645829 /nfs/dbraw/zinc/64/58/29/584645829.db2.gz RPVKFKUGVGKHSL-UHFFFAOYSA-N 1 1 347.463 -0.138 20 10 EBCDMO COc1cc(C(=O)NC2CN(C(=O)[C@@H]3CC[N@@H+](C)C3)C2)cc(OC)n1 ZINC000996380210 726376831 /nfs/dbraw/zinc/37/68/31/726376831.db2.gz ZFGADWOMLNDTAK-LLVKDONJSA-N 1 1 348.403 -0.009 20 10 EBCDMO CNC(=O)CN1CCO[C@H]2C[N@H+](Cc3cc(O)c(O)cc3O)C[C@H]21 ZINC001233484769 812312803 /nfs/dbraw/zinc/31/28/03/812312803.db2.gz WXLDMYZTVKQDRY-ABAIWWIYSA-N 1 1 337.376 -0.566 20 10 EBCDMO CNC(=O)CN1CCO[C@H]2C[N@@H+](Cc3cc(O)c(O)cc3O)C[C@H]21 ZINC001233484769 812312810 /nfs/dbraw/zinc/31/28/10/812312810.db2.gz WXLDMYZTVKQDRY-ABAIWWIYSA-N 1 1 337.376 -0.566 20 10 EBCDMO Cn1ncnc1C(=O)N1CC2(C1)C[NH+](Cc1cc(O)c(O)cc1O)C2 ZINC001276516465 817415923 /nfs/dbraw/zinc/41/59/23/817415923.db2.gz CWPKEYALKZKCRO-UHFFFAOYSA-N 1 1 345.359 -0.110 20 10 EBCDMO COCCC(=O)NCC[NH2+]Cc1nnnn1-c1ccc(OC)cc1 ZINC001122394336 827585390 /nfs/dbraw/zinc/58/53/90/827585390.db2.gz UMOSDCKQFKFAEV-UHFFFAOYSA-N 1 1 334.380 -0.087 20 10 EBCDMO CN1CCN(c2ccc(CNC(=O)C(=O)NCCCC[NH3+])cc2)CC1 ZINC001333958028 841974860 /nfs/dbraw/zinc/97/48/60/841974860.db2.gz FYNDVRXLDTWSID-UHFFFAOYSA-N 1 1 347.463 -0.090 20 10 EBCDMO CC[N@H+]1CCC[C@H]1CNC=C1C(=O)NC(=S)N(CCOC)C1=O ZINC000060863713 381245156 /nfs/dbraw/zinc/24/51/56/381245156.db2.gz DEZNQLVDBIRJTE-NIANNCQZSA-N 1 1 340.449 -0.166 20 10 EBCDMO COc1ccc(C[N@@H+]2CCN3[C@@H](CNS3(=O)=O)C2)c(O)c1OC ZINC000897275099 582675989 /nfs/dbraw/zinc/67/59/89/582675989.db2.gz DJUUKFMHAVMCAX-NSHDSACASA-N 1 1 343.405 -0.256 20 10 EBCDMO COc1ccc(C[N@H+]2CCN3[C@@H](CNS3(=O)=O)C2)c(O)c1OC ZINC000897275099 582675990 /nfs/dbraw/zinc/67/59/90/582675990.db2.gz DJUUKFMHAVMCAX-NSHDSACASA-N 1 1 343.405 -0.256 20 10 EBCDMO COc1ccc(N2CCN(C(=O)C[N@H+]3C[C@H](O)C[C@H](O)C3)CC2)cc1 ZINC000752091881 583152012 /nfs/dbraw/zinc/15/20/12/583152012.db2.gz KIVKFYTYCOOEDQ-IYBDPMFKSA-N 1 1 349.431 -0.229 20 10 EBCDMO COc1ccc(N2CCN(C(=O)C[N@@H+]3C[C@H](O)C[C@H](O)C3)CC2)cc1 ZINC000752091881 583152013 /nfs/dbraw/zinc/15/20/13/583152013.db2.gz KIVKFYTYCOOEDQ-IYBDPMFKSA-N 1 1 349.431 -0.229 20 10 EBCDMO COc1ccc(N2CC[NH+](C[C@@H](O)CNC3(C(N)=O)CC3)CC2)cc1 ZINC000754249557 583166867 /nfs/dbraw/zinc/16/68/67/583166867.db2.gz UTJMQJGORFHCPC-HNNXBMFYSA-N 1 1 348.447 -0.214 20 10 EBCDMO CC[NH2+]CCNC(=O)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000884687949 584634242 /nfs/dbraw/zinc/63/42/42/584634242.db2.gz NZUWIFZOAWEHBY-UHFFFAOYSA-N 1 1 347.463 -0.220 20 10 EBCDMO CN1CCN(c2ccc(CNC(=O)C(=O)NCC(C)(C)[NH3+])cc2)CC1 ZINC000884708591 584635245 /nfs/dbraw/zinc/63/52/45/584635245.db2.gz FOPLYVFJTXHMII-UHFFFAOYSA-N 1 1 347.463 -0.092 20 10 EBCDMO C[NH2+]CCN(C)C(=O)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000885210659 584645885 /nfs/dbraw/zinc/64/58/85/584645885.db2.gz XCJJMBWTGFFCGN-UHFFFAOYSA-N 1 1 347.463 -0.268 20 10 EBCDMO NC(=O)N=Nc1ccc(C(=O)NC[C@H]2C[N@@H+](CCO)C[C@H]2O)cc1 ZINC000958732737 722421862 /nfs/dbraw/zinc/42/18/62/722421862.db2.gz QBKSYGPKZGZSMB-WCQYABFASA-N 1 1 335.364 -0.136 20 10 EBCDMO COc1ccc(N2CCN(CCCNC(=O)CNCC[NH3+])CC2)cc1 ZINC001219962675 810926722 /nfs/dbraw/zinc/92/67/22/810926722.db2.gz FGAJCLYAEZSXES-UHFFFAOYSA-N 1 1 349.479 -0.128 20 10 EBCDMO COc1cccc(C[NH+]2CCN(C(=O)Cn3cnnn3)CC2)c1O ZINC000289892609 380451325 /nfs/dbraw/zinc/45/13/25/380451325.db2.gz SYGUGOBQKKTJMG-UHFFFAOYSA-N 1 1 332.364 -0.268 20 10 EBCDMO CS(=O)(=O)N[C@H]1CC[N@@H+](Cc2cc3c(cc2O)OC[C@@H]3O)C1 ZINC000768445868 583314676 /nfs/dbraw/zinc/31/46/76/583314676.db2.gz ISJSXQPUYIHKMJ-GWCFXTLKSA-N 1 1 328.390 -0.059 20 10 EBCDMO COc1ccc(N2CC[NH+](CCNC(=O)[C@H]3CC(=O)N3)CC2)cc1 ZINC000824285196 583843338 /nfs/dbraw/zinc/84/33/38/583843338.db2.gz BAACRLKZERGGEL-OAHLLOKOSA-N 1 1 332.404 -0.178 20 10 EBCDMO CC(=O)N1CC(=O)NC[C@@]12CC[N@@H+](Cc1c(O)cc(O)cc1O)C2 ZINC001144508523 830165655 /nfs/dbraw/zinc/16/56/55/830165655.db2.gz PIDOLVNVQHIBFO-MRXNPFEDSA-N 1 1 335.360 -0.274 20 10 EBCDMO NC(=O)[C@H]1C[N@@H+](Cc2ccc(N3CCC(O)CC3)cc2)C[C@H]1C(N)=O ZINC001206838654 836680386 /nfs/dbraw/zinc/68/03/86/836680386.db2.gz OVLDOJBYZFGJGV-IYBDPMFKSA-N 1 1 346.431 -0.334 20 10 EBCDMO C[C@H]([NH3+])CCNC(=O)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC001331204155 841370690 /nfs/dbraw/zinc/37/06/90/841370690.db2.gz GUPIERQFROOYQG-AWEZNQCLSA-N 1 1 347.463 -0.092 20 10 EBCDMO COc1ccc(N2CCN(C(=O)C[NH+](CCO)CCO)CC2)cc1 ZINC000754249160 583166852 /nfs/dbraw/zinc/16/68/52/583166852.db2.gz HAIQUCNVZABSSN-UHFFFAOYSA-N 1 1 337.420 -0.370 20 10 EBCDMO Nc1ccc(CCNC(=O)C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)cc1 ZINC000848613484 584159523 /nfs/dbraw/zinc/15/95/23/584159523.db2.gz IXULKDLIUZOXKD-LSDHHAIUSA-N 1 1 332.404 -0.795 20 10 EBCDMO CN(C)c1ccc([C@@H]([NH3+])CNS(=O)(=O)C[C@H]2CNCCO2)cc1 ZINC000866757393 584405706 /nfs/dbraw/zinc/40/57/06/584405706.db2.gz SCOKYZIBZQAWLY-CABCVRRESA-N 1 1 342.465 -0.340 20 10 EBCDMO NC(=O)N=Nc1ccc(C(=O)NC[C@@H]2C[N@@H+](CCO)C[C@H]2O)cc1 ZINC000958732736 722421887 /nfs/dbraw/zinc/42/18/87/722421887.db2.gz QBKSYGPKZGZSMB-DGCLKSJQSA-N 1 1 335.364 -0.136 20 10 EBCDMO COCC(=O)NC[C@H](C)[NH2+]Cc1nnnn1-c1ccc(OC)cc1 ZINC001317222008 822041335 /nfs/dbraw/zinc/04/13/35/822041335.db2.gz IDBMRRVLSHTDDU-NSHDSACASA-N 1 1 334.380 -0.088 20 10 EBCDMO C[NH+]1CCN(c2ccc(CN3CC4(C3)NC(=O)NC4=O)cc2F)CC1 ZINC001120072780 827170875 /nfs/dbraw/zinc/17/08/75/827170875.db2.gz PCLYAVTUFNEYHS-UHFFFAOYSA-N 1 1 347.394 -0.029 20 10 EBCDMO CCOCC(=O)NCC[NH2+]Cc1nnnn1-c1ccc(OC)cc1 ZINC001122973745 827674344 /nfs/dbraw/zinc/67/43/44/827674344.db2.gz VGONAOXMVCPTRN-UHFFFAOYSA-N 1 1 334.380 -0.087 20 10 EBCDMO CN(Cc1ccccc1O)C(=O)C(=O)NC[C@H]1C[N@@H+](C)CCN1C ZINC001342095947 843138754 /nfs/dbraw/zinc/13/87/54/843138754.db2.gz IEZNFNCDPFJFNY-AWEZNQCLSA-N 1 1 334.420 -0.287 20 10 EBCDMO COc1ccc(N2CCN(CCNC(=O)[C@@H]([NH3+])CC(N)=O)CC2)cc1 ZINC000269746847 379402277 /nfs/dbraw/zinc/40/22/77/379402277.db2.gz YIRDSZFTJBAGIX-HNNXBMFYSA-N 1 1 349.435 -0.864 20 10 EBCDMO COc1ccc(N2CC[NH+](C[C@@H](O)Cn3c(=O)ncn3C)CC2)cc1 ZINC000840773790 582913968 /nfs/dbraw/zinc/91/39/68/582913968.db2.gz GBCQACCLOXYZDX-OAHLLOKOSA-N 1 1 347.419 -0.227 20 10 EBCDMO COc1ccc(N2CCN(C(=O)C[N@H+]3C[C@H](O)[C@H](CO)C3)CC2)cc1 ZINC000839170991 583060703 /nfs/dbraw/zinc/06/07/03/583060703.db2.gz WVLWEHYUIWXMDW-YOEHRIQHSA-N 1 1 349.431 -0.371 20 10 EBCDMO C[C@H]([NH3+])CNC(=O)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000884685047 584634228 /nfs/dbraw/zinc/63/42/28/584634228.db2.gz WLPOYAKNDVLAJO-ZDUSSCGKSA-N 1 1 333.436 -0.482 20 10 EBCDMO CN1CCN(c2ccc(CNC(=O)C(=O)NC3C[NH2+]C3)cc2)CC1 ZINC000884692920 584634699 /nfs/dbraw/zinc/63/46/99/584634699.db2.gz DVOUPPVRPCFGOM-UHFFFAOYSA-N 1 1 331.420 -0.857 20 10 EBCDMO C[C@@H](CC[NH3+])NC(=O)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000884703876 584635025 /nfs/dbraw/zinc/63/50/25/584635025.db2.gz NQNUYBQBYLJXAA-AWEZNQCLSA-N 1 1 347.463 -0.092 20 10 EBCDMO CN(C)c1ccc([C@H](CNC(=O)C(=O)N2CCNCC2)[NH+](C)C)cc1 ZINC000911581044 650194454 /nfs/dbraw/zinc/19/44/54/650194454.db2.gz ZDFPGGCVWIMRSH-INIZCTEOSA-N 1 1 347.463 -0.097 20 10 EBCDMO NC(=O)C[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)c1ccc(N=NC(N)=O)cc1 ZINC000962969228 723358509 /nfs/dbraw/zinc/35/85/09/723358509.db2.gz DMGOSMQKSSBQAQ-PJXYFTJBSA-N 1 1 330.348 -0.006 20 10 EBCDMO NC(=O)C[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)c1ccc(N=NC(N)=O)cc1 ZINC000962969228 723358513 /nfs/dbraw/zinc/35/85/13/723358513.db2.gz DMGOSMQKSSBQAQ-PJXYFTJBSA-N 1 1 330.348 -0.006 20 10 EBCDMO COc1ccc(-n2nnnc2C[NH2+][C@@H](C)[C@@H](C)NC(=O)C(N)=O)cc1 ZINC001329109142 840843685 /nfs/dbraw/zinc/84/36/85/840843685.db2.gz JTGJVWCOUFQERR-VHSXEESVSA-N 1 1 347.379 -0.861 20 10 EBCDMO COc1ccc(N2CCN(CCNC(=O)[C@H]3COCC[NH2+]3)CC2)cc1 ZINC000269288988 379358413 /nfs/dbraw/zinc/35/84/13/379358413.db2.gz JWLDQQYTBXORCD-QGZVFWFLSA-N 1 1 348.447 -0.078 20 10 EBCDMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CC[C@@](O)(C(N)=O)C1)cc2=O ZINC000276483630 379840060 /nfs/dbraw/zinc/84/00/60/379840060.db2.gz STBLQCWZZBEILJ-HNNXBMFYSA-N 1 1 349.347 -0.966 20 10 EBCDMO C[C@@H]([NH3+])CNC(=O)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000884685046 584634117 /nfs/dbraw/zinc/63/41/17/584634117.db2.gz WLPOYAKNDVLAJO-CYBMUJFWSA-N 1 1 333.436 -0.482 20 10 EBCDMO COc1ccc(C[NH2+][C@H](CO)CNC(=O)Cc2nnc[nH]2)cc1C ZINC001278178071 817718683 /nfs/dbraw/zinc/71/86/83/817718683.db2.gz AJBIEOCJCOEVRF-ZDUSSCGKSA-N 1 1 333.392 -0.069 20 10 EBCDMO COc1ccc(-n2nnnc2C[NH2+][C@H](C)[C@H](C)NC(=O)C(N)=O)cc1 ZINC001329109143 840843421 /nfs/dbraw/zinc/84/34/21/840843421.db2.gz JTGJVWCOUFQERR-ZJUUUORDSA-N 1 1 347.379 -0.861 20 10 EBCDMO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CC[C@@H](NC(N)=O)C1)cc2=O ZINC000270670266 379466717 /nfs/dbraw/zinc/46/67/17/379466717.db2.gz SAEZNVZUEZCZCL-SECBINFHSA-N 1 1 348.363 -0.146 20 10 EBCDMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CC[C@@H](NC(N)=O)C1)cc2=O ZINC000270670266 379466728 /nfs/dbraw/zinc/46/67/28/379466728.db2.gz 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