smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)C3CC[NH2+]CC3)[C@@H](O)[C@H](O)C2)C(N)=O)cc1 ZINC000003840124 194362969 /nfs/dbraw/zinc/36/29/69/194362969.db2.gz OHOQWFIVQDSEAF-IYWMVGAKSA-N 1 0 460.531 -1.256 40 0 biogenic,in-vitro JAABRO C[NH2+][C@H](C(=O)N[C@H]1C[C@@](O)(C(=O)N[C@H](Cc2ccccc2)C(N)=O)C[C@@H](O)[C@@H]1O)C(C)C ZINC000003840190 194362928 /nfs/dbraw/zinc/36/29/28/194362928.db2.gz ULNKXYGKYNDHQS-FPBCTFKMSA-N 1 0 450.536 -1.825 40 0 biogenic,in-vitro JAABRO C[NH2+][C@H](C(=O)N[C@H]1C[C@@](O)(C(=O)N[C@@H](Cc2cccs2)C(N)=O)C[C@@H](O)[C@@H]1O)C(C)C ZINC000004221842 522434860 /nfs/dbraw/zinc/43/48/60/522434860.db2.gz IUVBVBIGPUMFQV-CXAQYUMPSA-N 1 0 456.565 -1.764 40 0 biogenic,in-vitro JAABRO C[NH2+][C@H](C(=O)N[C@H]1C[C@@](O)(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)C[C@@H](O)[C@@H]1O)C(C)C ZINC000004221858 522434548 /nfs/dbraw/zinc/43/45/48/522434548.db2.gz GYTNVUDBHRLVJU-UEUIBNKDSA-N 1 0 489.573 -1.344 40 0 biogenic,in-vitro JAABRO C[NH2+][C@H](C(=O)N[C@H]1C[C@@](O)(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(N)=O)C[C@@H](O)[C@@H]1O)C(C)C ZINC000004221872 522434741 /nfs/dbraw/zinc/43/47/41/522434741.db2.gz BWFRYGORAXFNND-BJAOCVHESA-N 1 0 480.562 -1.817 40 0 biogenic,in-vitro JAABRO [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000004556640 194392372 /nfs/dbraw/zinc/39/23/72/194392372.db2.gz SUQWGICKJIJKNO-IHRRRGAJSA-N 1 0 460.532 -2.393 40 0 JAABRO C[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H]1[C@H](CO)O[C@H](n2cnc3c2ncnc3N)[C@@H]1O ZINC000004825167 194401372 /nfs/dbraw/zinc/40/13/72/194401372.db2.gz WZBDAPCJMJWCPA-YJCQVBINSA-N 1 0 484.517 -1.781 40 0 JAABRO C[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N)O[C@H]1CO ZINC000004825172 554482585 /nfs/dbraw/zinc/48/25/85/554482585.db2.gz WZBDAPCJMJWCPA-OWMJJKSOSA-N 1 0 484.517 -1.781 40 0 JAABRO C[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@H]1[C@H](CO)O[C@H](n2cnc3c2ncnc3N)[C@@H]1O ZINC000004825178 554482597 /nfs/dbraw/zinc/48/25/97/554482597.db2.gz WZBDAPCJMJWCPA-MYYSKAJMSA-N 1 0 484.517 -1.781 40 0 JAABRO C[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N)O[C@H]1CO ZINC000004825185 554482495 /nfs/dbraw/zinc/48/24/95/554482495.db2.gz WZBDAPCJMJWCPA-CEVBVUPMSA-N 1 0 484.517 -1.781 40 0 JAABRO C[C@H](O)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000005462421 525840566 /nfs/dbraw/zinc/84/05/66/525840566.db2.gz MWDMLAKKSFIPTQ-FLXRQSBHSA-N 1 0 497.549 -2.697 40 0 JAABRO C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000005462424 525856082 /nfs/dbraw/zinc/85/60/82/525856082.db2.gz MWDMLAKKSFIPTQ-QNHTTWNFSA-N 1 0 497.549 -2.697 40 0 JAABRO C[C@H](O)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000005462428 525829267 /nfs/dbraw/zinc/82/92/67/525829267.db2.gz MWDMLAKKSFIPTQ-IYXGVVJKSA-N 1 0 497.549 -2.697 40 0 JAABRO C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000005462433 525846351 /nfs/dbraw/zinc/84/63/51/525846351.db2.gz MWDMLAKKSFIPTQ-CAXGVCPASA-N 1 0 497.549 -2.697 40 0 JAABRO CC(C)C[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([NH3+])Cc1cnc[nH]1)C(=O)NCC(=O)OC(C)(C)C ZINC000008739971 554641802 /nfs/dbraw/zinc/64/18/02/554641802.db2.gz LFJOXOGCQDNJIX-BZUAXINKSA-N 1 0 495.581 -1.372 40 0 JAABRO CC(C)C[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([NH3+])Cc1cnc[nH]1)C(=O)NCC(=O)OC(C)(C)C ZINC000008739974 554641814 /nfs/dbraw/zinc/64/18/14/554641814.db2.gz LFJOXOGCQDNJIX-OAGGEKHMSA-N 1 0 495.581 -1.372 40 0 JAABRO CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(N)=O ZINC000033932938 569638054 /nfs/dbraw/zinc/63/80/54/569638054.db2.gz YSUOCNPRFZWCLQ-KBRIMQKVSA-N 1 0 478.550 -1.985 40 0 JAABRO CC(C)C[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(N)=O ZINC000033932942 569637941 /nfs/dbraw/zinc/63/79/41/569637941.db2.gz YSUOCNPRFZWCLQ-IAOVAPTHSA-N 1 0 478.550 -1.985 40 0 JAABRO CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OCCOCCOCC[NH3+] ZINC000072191304 519691042 /nfs/dbraw/zinc/69/10/42/519691042.db2.gz LRNPJVCNIUAKHF-UTBUEMAESA-N 1 0 478.495 -1.349 40 0 JAABRO CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OCCOCCOCC[NH3+] ZINC000072191305 569699810 /nfs/dbraw/zinc/69/98/10/569699810.db2.gz LRNPJVCNIUAKHF-OMZCGLGVSA-N 1 0 478.495 -1.349 40 0 JAABRO CS(=O)(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@@H]3C[NH2+][C@@H](C3)C(=O)N3CCO[C@H](C1)C3)[C@H](O)[C@@H]2O ZINC000096129473 569736245 /nfs/dbraw/zinc/73/62/45/569736245.db2.gz QNYFUNWIPMIGLT-CNHPYFFUSA-N 1 0 462.525 -3.785 40 0 JAABRO CC(C)NC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@@H]3C[NH2+][C@@H](C3)C(=O)N3CCO[C@H](C1)C3)[C@H](O)[C@@H]2O ZINC000096129475 569736272 /nfs/dbraw/zinc/73/62/72/569736272.db2.gz DEIKDJZQXKQFDC-ZWRLCHQNSA-N 1 0 469.539 -2.627 40 0 JAABRO CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@@H+](C1CCC1)C3)[C@H](O)[C@@H]2O ZINC000097976473 569748326 /nfs/dbraw/zinc/74/83/26/569748326.db2.gz RYUUIQCRUYIPST-YTXRLFPLSA-N 1 0 480.562 -1.933 40 0 JAABRO CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](CC(C)(C)C)C3)[C@H](O)[C@@H]2O ZINC000097976481 569748312 /nfs/dbraw/zinc/74/83/12/569748312.db2.gz WQXIIHHBCVDHMF-WREBCAICSA-N 1 0 496.605 -1.440 40 0 JAABRO CC(=O)N[C@@H]1[C@H](OCCOCCOCC[NH3+])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169747564 1067021694 /nfs/dbraw/zinc/02/16/94/1067021694.db2.gz LRNPJVCNIUAKHF-CENDIDJXSA-N 1 0 478.495 -1.349 40 0 JAABRO CC(=O)N[C@H]1[C@H](OCCOCCOCC[NH3+])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169747565 1067021503 /nfs/dbraw/zinc/02/15/03/1067021503.db2.gz LRNPJVCNIUAKHF-OMQSBVIBSA-N 1 0 478.495 -1.349 40 0 JAABRO O=C1C[C@@H]2O[C@H](CN(C(=O)C3CC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[NH2+]3)N1)[C@@H](O)[C@H]2O ZINC000225439283 569996911 /nfs/dbraw/zinc/99/69/11/569996911.db2.gz XGGQDZFAEGGQOO-ZWRLCHQNSA-N 1 0 452.508 -2.808 40 0 JAABRO C[C@@]1(O)c2c(Cl)ccc(O)c2C(=O)[C@@H]2[C@H](O)[C@]3(O)C(=O)[C@H](C(N)=O)[C@@H](O)[C@@H]([NH3+])[C@@H]3C[C@@H]21 ZINC000245204361 570054671 /nfs/dbraw/zinc/05/46/71/570054671.db2.gz AEWBTXVSKVPUJW-LRXOVIMMSA-N 1 0 454.863 -1.834 40 0 JAABRO C[C@@]1(O)c2c(Cl)ccc(O)c2C(=O)[C@@H]2[C@H](O)[C@]3(O)C(=O)[C@@H](C(N)=O)[C@H](O)[C@@H]([NH3+])[C@@H]3C[C@@H]21 ZINC000245204362 570054636 /nfs/dbraw/zinc/05/46/36/570054636.db2.gz AEWBTXVSKVPUJW-LZUHGYBASA-N 1 0 454.863 -1.834 40 0 JAABRO C[C@@]1(O)c2c(Cl)ccc(O)c2C(=O)[C@@H]2[C@H](O)[C@]3(O)C(=O)[C@H](C(N)=O)[C@H](O)[C@@H]([NH3+])[C@@H]3C[C@@H]21 ZINC000245204363 570054640 /nfs/dbraw/zinc/05/46/40/570054640.db2.gz AEWBTXVSKVPUJW-NEUMBZTHSA-N 1 0 454.863 -1.834 40 0 JAABRO C[C@@]1(O)c2c(Cl)ccc(O)c2C(=O)[C@@H]2[C@H](O)[C@]3(O)C(=O)[C@@H](C(N)=O)[C@@H](O)[C@@H]([NH3+])[C@@H]3C[C@@H]21 ZINC000245204364 570054715 /nfs/dbraw/zinc/05/47/15/570054715.db2.gz AEWBTXVSKVPUJW-ZRJZPBAWSA-N 1 0 454.863 -1.834 40 0 JAABRO C[C@]1(O)CC2(CCN(C(=O)CC[C@H]([NH3+])C(N)=O)CC2)OC[C@@H]1n1cnc2c1nc(N)nc2N ZINC000257286766 570134559 /nfs/dbraw/zinc/13/45/59/570134559.db2.gz PMYRTJFVYQJEIX-ZKTNFTSUSA-N 1 0 461.527 -1.343 40 0 JAABRO CC(=O)N[C@@H](CCCC[NH3+])C(=O)N1C[C@@H](n2cnc3c2nc(N)nc3N)[C@](C)(O)C[C@H](O)C1 ZINC000257310775 570141601 /nfs/dbraw/zinc/14/16/01/570141601.db2.gz UGNGJMJKGWZGNE-LKWXMQFFSA-N 1 0 463.543 -1.490 40 0 JAABRO COCC(=O)NC[C@]1(O)CC[N@H+](Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O ZINC000257316511 570143460 /nfs/dbraw/zinc/14/34/60/570143460.db2.gz VFXDVMSPIYVHHU-DENIHFKCSA-N 1 0 451.520 -1.016 40 0 JAABRO C[NH+](C)CCN1CCN(C(=O)c2cn3c(nc2=O)[C@@]2(CC3)CCN(S(C)(=O)=O)C2)CC1 ZINC000306124035 570178107 /nfs/dbraw/zinc/17/81/07/570178107.db2.gz BDTQNBTWOBJALQ-FQEVSTJZSA-N 1 0 452.581 -1.131 40 0 JAABRO C[NH+](C)CCN1CCN(C(=O)c2cn3c(nc2=O)[C@]2(CC3)CCN(S(C)(=O)=O)C2)CC1 ZINC000306124036 570178111 /nfs/dbraw/zinc/17/81/11/570178111.db2.gz BDTQNBTWOBJALQ-HXUWFJFHSA-N 1 0 452.581 -1.131 40 0 JAABRO Cn1c2ncn([C@@H]3COC4(CCN(C(=O)CC[C@H]([NH3+])C(N)=O)CC4)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585283890 1067026046 /nfs/dbraw/zinc/02/60/46/1067026046.db2.gz CZIAOAIJOFUWLH-PXIJXODZSA-N 1 0 491.549 -1.900 40 0 JAABRO CC(=O)NCCCC[C@H]([NH3+])C(=O)N1C[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)[C@](C)(O)C[C@H](O)C1 ZINC000585284669 1067026563 /nfs/dbraw/zinc/02/65/63/1067026563.db2.gz GVNVRCRSNWOHEA-DUQZYUJVSA-N 1 0 493.565 -2.047 40 0 JAABRO CC(=O)NCCCC[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1 ZINC000585284678 1067027114 /nfs/dbraw/zinc/02/71/14/1067027114.db2.gz GVNVRCRSNWOHEA-YDGQEPMXSA-N 1 0 493.565 -2.047 40 0 JAABRO Cn1c2ncn([C@@H]3CN(C(=O)CC[C@H]([NH3+])C(N)=O)C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585285687 1067027586 /nfs/dbraw/zinc/02/75/86/1067027586.db2.gz LZBNYOZZSQDLAC-BKWIFCJWSA-N 1 0 451.484 -3.088 40 0 JAABRO Cn1c2ncn([C@H]3CN(C(=O)CC[C@H]([NH3+])C(N)=O)C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585285700 1067027649 /nfs/dbraw/zinc/02/76/49/1067027649.db2.gz LZBNYOZZSQDLAC-FAQIYOQMSA-N 1 0 451.484 -3.088 40 0 JAABRO Cn1c2ncn([C@H]3CN(C(=O)[C@@H]([NH3+])Cc4ccc(O)cc4)C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585285886 1067027514 /nfs/dbraw/zinc/02/75/14/1067027514.db2.gz NNMFYNVSNKOMHU-QGWOYLBSSA-N 1 0 486.529 -1.405 40 0 JAABRO Cn1c2ncn([C@H]3CC4(CCN(C(=O)CC[C@H]([NH3+])C(N)=O)CC4)OC[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585286150 1067026639 /nfs/dbraw/zinc/02/66/39/1067026639.db2.gz OCVIBVGNYHYPTG-RXSFTSLZSA-N 1 0 491.549 -1.900 40 0 JAABRO C[C@@]1(O)CC2(CCN(C(=O)CC[C@H]([NH3+])C(N)=O)CC2)OC[C@H]1n1cnc2c1nc(N)nc2N ZINC000585286270 1067027268 /nfs/dbraw/zinc/02/72/68/1067027268.db2.gz PMYRTJFVYQJEIX-AVCJSFLBSA-N 1 0 461.527 -1.343 40 0 JAABRO Cn1c2ncn([C@@H]3CN(C(=O)[C@@H]([NH3+])CCC(N)=O)C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585286907 1067027307 /nfs/dbraw/zinc/02/73/07/1067027307.db2.gz WTPICTUOHRULOT-BKWIFCJWSA-N 1 0 451.484 -3.088 40 0 JAABRO Cn1c2ncn([C@H]3CN(C(=O)[C@@H]([NH3+])CCC(N)=O)C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585286908 1067027678 /nfs/dbraw/zinc/02/76/78/1067027678.db2.gz WTPICTUOHRULOT-FAQIYOQMSA-N 1 0 451.484 -3.088 40 0 JAABRO CSCC[C@H]([NH3+])C(=O)N1C[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)[C@](C)(O)C[C@H](O)C1 ZINC000585286980 1067026984 /nfs/dbraw/zinc/02/69/84/1067026984.db2.gz YNPILYGMKKGOMC-GNWWPAOBSA-N 1 0 454.553 -1.601 40 0 JAABRO CSCC[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1 ZINC000585286982 1067026693 /nfs/dbraw/zinc/02/66/93/1067026693.db2.gz YNPILYGMKKGOMC-UXVJVKIESA-N 1 0 454.553 -1.601 40 0 JAABRO COCC(=O)Nc1ccnn1CC[NH2+]C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O ZINC000585291904 1067027475 /nfs/dbraw/zinc/02/74/75/1067027475.db2.gz VKAVEHYZYYWUMT-APWZRJJASA-N 1 0 453.521 -1.146 40 0 JAABRO CC(=O)N1CCC([NH2+]C[C@H]2O[C@@H]3C[C@@H](CC(=O)N4CCS(=O)(=O)CC4)O[C@@H]3[C@@H]2O)CC1 ZINC000604381616 1067099318 /nfs/dbraw/zinc/09/93/18/1067099318.db2.gz HZPICOZCUQUQEW-PNDFQMOFSA-N 1 0 459.565 -1.480 40 0 biogenic,in-vitro JAABRO