smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=[NH+]C[C@@H](O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2N1 ZINC000096902883 185128198 /nfs/dbraw/zinc/12/81/98/185128198.db2.gz ULHKJBQUOHOHTO-SGIHWFKDSA-N 1 1 282.300 -0.599 1 0 CBAFMO CN1C(=O)C(=O)N(CCCCCO[NH+]=C(N)N)C1=S ZINC000045316861 175358144 /nfs/dbraw/zinc/35/81/44/175358144.db2.gz RDLZHQSLUAUYLN-UHFFFAOYSA-N 1 1 287.345 -0.843 1 0 CBAFMO CCC1=[NH+]C[C@@H](O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2N1 ZINC000096902910 185128641 /nfs/dbraw/zinc/12/86/41/185128641.db2.gz DRVSFKQXFDEPSX-YSSBGUOXSA-N 1 1 296.327 -0.209 1 0 CBAFMO O=c1[nH]cnc2c(C[N@@H+]3C[C@H](CO)[C@H](O)C3)c[nH]c21 ZINC000027622786 581101429 /nfs/dbraw/zinc/10/14/29/581101429.db2.gz AFNHHLILYQEHKK-RKDXNWHRSA-N 1 1 264.285 -0.552 1 0 CBAFMO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O ZINC000096917178 185129791 /nfs/dbraw/zinc/12/97/91/185129791.db2.gz PWFNQZONFPMCIG-HGNGGELXSA-N 1 1 267.333 -0.704 1 0 CBAFMO CCOC(=O)C(O)(O)[C@H]([NH3+])[C@@H](O)c1ccccc1 ZINC000205466456 372864722 /nfs/dbraw/zinc/86/47/22/372864722.db2.gz PTAQEUQWEUJSRP-VHSXEESVSA-N 1 1 255.270 -0.709 2 0 CBAFMO Nc1[nH+]cnc2c1ccn2[C@H]1O[C@@H](CO)C[C@@H]1O ZINC000004830580 170025430 /nfs/dbraw/zinc/02/54/30/170025430.db2.gz GAKDEQRUZQIUER-ZYAQMDEOSA-N 1 1 250.258 -0.346 1 0 CBAFMO COc1ccc(CO[C@@H]2[C@H](O)[C@H](O)[C@H]([NH3+])C[C@@H]2N)cc1 ZINC000040548274 174326232 /nfs/dbraw/zinc/32/62/32/174326232.db2.gz ROAPEGAALYTRSX-ITGHMWBKSA-N 1 1 282.340 -0.640 1 0 CBAFMO COc1ccc(OC)c([C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[N@@H+]2C)c1 ZINC000040395796 174252696 /nfs/dbraw/zinc/25/26/96/174252696.db2.gz VSCXUUWWXRCDKQ-FMKGYKFTSA-N 1 1 283.324 -0.227 1 0 CBAFMO COc1ccc(OC)c([C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[N@H+]2C)c1 ZINC000040395796 174252697 /nfs/dbraw/zinc/25/26/97/174252697.db2.gz VSCXUUWWXRCDKQ-FMKGYKFTSA-N 1 1 283.324 -0.227 1 0 CBAFMO Cc1nn(CC(=O)N2CC[NH+](C)CC2)c(=O)c2cccn21 ZINC000020467176 171210038 /nfs/dbraw/zinc/21/00/38/171210038.db2.gz SZSNQAHETZBHGN-UHFFFAOYSA-N 1 1 289.339 -0.422 1 0 CBAFMO COc1ccc(CO[C@H]2[C@@H](N)C[C@@H]([NH3+])[C@@H](O)[C@@H]2O)cc1 ZINC000040548269 174326204 /nfs/dbraw/zinc/32/62/04/174326204.db2.gz ROAPEGAALYTRSX-BJJPWKGXSA-N 1 1 282.340 -0.640 1 0 CBAFMO Cc1cn(COC(CO)CO)c2nc[nH+]c(N)c12 ZINC000026159441 171473593 /nfs/dbraw/zinc/47/35/93/171473593.db2.gz MJYJIOHGOXHQBI-UHFFFAOYSA-N 1 1 252.274 -0.351 1 0 CBAFMO CC(=O)N[C@@H](CC(C)C)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1[NH3+] ZINC000022040525 171350051 /nfs/dbraw/zinc/35/00/51/171350051.db2.gz OLFYZBCXUWRTSE-LMLFDSFASA-N 1 1 257.334 -0.320 1 0 CBAFMO O[C@@H]1[C@@H](O)C=C2c3cc4c(cc3C[NH2+][C@H]2[C@@H]1O)OCO4 ZINC000040951484 174438128 /nfs/dbraw/zinc/43/81/28/174438128.db2.gz AEJXMLMYRPYZFP-VKKKGTNTSA-N 1 1 277.276 -0.633 1 0 CBAFMO CC(=O)N[C@H]1[C@H]([NH+]2CCCC2)C=C(C(=O)[O-])C[C@@H]1[NH3+] ZINC000014944932 581098620 /nfs/dbraw/zinc/09/86/20/581098620.db2.gz JXUYSAJBWAYKTE-QJPTWQEYSA-N 1 1 267.329 -0.303 1 0 CBAFMO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(N)=O ZINC000096917181 185130248 /nfs/dbraw/zinc/13/02/48/185130248.db2.gz PWFNQZONFPMCIG-SFGNSQDASA-N 1 1 267.333 -0.704 1 0 CBAFMO CNC(=O)CN1CCO[C@H]2C[N@@H+](C[C@H]3CCOC3)C[C@H]21 ZINC000107801469 186191537 /nfs/dbraw/zinc/19/15/37/186191537.db2.gz FRAQXHHELRLOST-UPJWGTAASA-N 1 1 283.372 -0.846 1 0 CBAFMO [NH3+]CCCC[C@@H]([NH3+])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] ZINC000100387434 571807691 /nfs/dbraw/zinc/80/76/91/571807691.db2.gz FBTLTOCOJXXFLN-SECBINFHSA-N 1 1 283.332 -0.190 1 0 endogenous,in-vitro CBAFMO [NH3+]CCCC[C@H]([NH3+])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] ZINC000100387436 574417964 /nfs/dbraw/zinc/41/79/64/574417964.db2.gz FBTLTOCOJXXFLN-VIFPVBQESA-N 1 1 283.332 -0.190 1 0 endogenous,in-vitro CBAFMO C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c1nc(N)[nH+]c2N ZINC000082149111 177924352 /nfs/dbraw/zinc/92/43/52/177924352.db2.gz ARKSPDBFTXKZHC-NBYAQTDISA-N 1 1 297.290 -0.426 1 0 CBAFMO COCC(=O)N1C[C@H](CO)[C@H](C[N@H+]2CCCN(C)CC2)C1 ZINC000091644865 180214810 /nfs/dbraw/zinc/21/48/10/180214810.db2.gz PVLKKCBOSNPMEP-ZIAGYGMSSA-N 1 1 299.415 -0.663 1 0 CBAFMO COCC(=O)N1C[C@H](CO)[C@H](CN2CCC[N@H+](C)CC2)C1 ZINC000091644865 180214813 /nfs/dbraw/zinc/21/48/13/180214813.db2.gz PVLKKCBOSNPMEP-ZIAGYGMSSA-N 1 1 299.415 -0.663 1 0 CBAFMO COCC(=O)N1C[C@H](CO)[C@H](CN2CCC[N@@H+](C)CC2)C1 ZINC000091644865 180214815 /nfs/dbraw/zinc/21/48/15/180214815.db2.gz PVLKKCBOSNPMEP-ZIAGYGMSSA-N 1 1 299.415 -0.663 1 0 CBAFMO CC1=[NH+]C[C@@H](O)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2N1 ZINC000029247396 581091610 /nfs/dbraw/zinc/09/16/10/581091610.db2.gz ULHKJBQUOHOHTO-ZYUZMQFOSA-N 1 1 282.300 -0.599 1 0 CBAFMO Nc1nc2c(C[N@H+]3C[C@H](CO)[C@H](O)C3)c[nH]c2c(=O)[nH]1 ZINC000027618171 581100450 /nfs/dbraw/zinc/10/04/50/581100450.db2.gz GSPTUGDLYPMLCQ-HTQZYQBOSA-N 1 1 279.300 -0.969 1 0 CBAFMO Nc1nc2c(C[N@@H+]3C[C@H](CO)[C@H](O)C3)c[nH]c2c(=O)[nH]1 ZINC000027618171 581100451 /nfs/dbraw/zinc/10/04/51/581100451.db2.gz GSPTUGDLYPMLCQ-HTQZYQBOSA-N 1 1 279.300 -0.969 1 0 CBAFMO O=c1[nH]cnc2c(C[N@H+]3C[C@@H](O)[C@H](CO)C3)c[nH]c21 ZINC000024963330 581101365 /nfs/dbraw/zinc/10/13/65/581101365.db2.gz AFNHHLILYQEHKK-DTWKUNHWSA-N 1 1 264.285 -0.552 1 0 CBAFMO CC(=O)N[C@@H]1C[N@@H+](Cc2ccccc2)[C@H](CO)[C@H]1O ZINC000095590667 185014495 /nfs/dbraw/zinc/01/44/95/185014495.db2.gz FKQMFCGTFUYKQO-MCIONIFRSA-N 1 1 264.325 -0.271 1 0 CBAFMO COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]([NH3+])C(C)C ZINC000096921292 185131326 /nfs/dbraw/zinc/13/13/26/185131326.db2.gz SOTMNTBAGUGOAS-ZJUUUORDSA-N 1 1 268.317 -0.407 1 0 CBAFMO CSC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000005141416 170070584 /nfs/dbraw/zinc/07/05/84/170070584.db2.gz WBPLMFVTQMIPLW-MFYTUXHUSA-N 1 1 296.352 -0.004 1 0 in-vivo,metabolite CBAFMO COc1ccc(CO[C@H]2[C@H](N)C[C@@H]([NH3+])[C@@H](O)[C@H]2O)cc1 ZINC000040548272 174326043 /nfs/dbraw/zinc/32/60/43/174326043.db2.gz ROAPEGAALYTRSX-KSTCHIGDSA-N 1 1 282.340 -0.640 1 0 CBAFMO [O-]c1cccc2[n+]1C[C@H]1C[C@@H]2C[N@@H+]2CC[C@@H](O)C[C@H]12 ZINC000013375559 560104778 /nfs/dbraw/zinc/10/47/78/560104778.db2.gz AOOCSKCGZYCEJX-HKUMRIAESA-N 1 1 260.337 -0.004 1 0 biogenic,in-man CBAFMO COc1ccc(CO[C@H]2[C@H](N)C[C@@H]([NH3+])[C@@H](O)[C@@H]2O)cc1 ZINC000040548266 174326256 /nfs/dbraw/zinc/32/62/56/174326256.db2.gz ROAPEGAALYTRSX-POQQGIQPSA-N 1 1 282.340 -0.640 1 0 CBAFMO Cc1cc2c(nc[nH+]c2N)n1[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000096902847 185128396 /nfs/dbraw/zinc/12/83/96/185128396.db2.gz BNKDNZHCEPVIRQ-IVZWLZJFSA-N 1 1 264.285 -0.037 1 0 CBAFMO O=C1CCC[C@@H]2[C@H]3C[C@H](O)C[N@@H+]4CCC[C@@](O)(CN12)[C@@H]34 ZINC000034263464 560087495 /nfs/dbraw/zinc/08/74/95/560087495.db2.gz BYQQDLUCCAZYJO-PGKPSXLWSA-N 1 1 280.368 -0.043 1 0 biogenic,in-vitro CBAFMO [NH3+][C@@H](CC(=O)N1CCSC1)C(=O)N1CC[C@H](F)C1 ZINC000040401597 174253459 /nfs/dbraw/zinc/25/34/59/174253459.db2.gz HCWQQSWFRBRXFB-IUCAKERBSA-N 1 1 275.349 -0.193 1 0 CBAFMO O=C1[C@H](O)[C@@H](O)C[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000066065988 527115401 /nfs/dbraw/zinc/11/54/01/527115401.db2.gz WABLXGNDZXPWFN-ZSOGLFGHSA-N 1 1 280.368 -0.187 1 0 CBAFMO CCC1=[NH+]C[C@@H](O)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2N1 ZINC000029246180 581091949 /nfs/dbraw/zinc/09/19/49/581091949.db2.gz DRVSFKQXFDEPSX-TURQNECASA-N 1 1 296.327 -0.209 1 0 CBAFMO