smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc(N)c2c([nH+]1)CC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C2 ZINC000001689613 555709622 /nfs/dbraw/zinc/70/96/22/555709622.db2.gz TYOWJZPXJKBXTL-ZBEGNZNMSA-N -1 0 442.476 0.906 40 0 ICABRM Nc1nc(N)c2c([nH+]1)CC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C2 ZINC000001689614 555709583 /nfs/dbraw/zinc/70/95/83/555709583.db2.gz TYOWJZPXJKBXTL-BZNIZROVSA-N -1 0 442.476 0.906 40 0 ICABRM Nc1nc(N)c2c([nH+]1)CC[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C2 ZINC000001689615 555709591 /nfs/dbraw/zinc/70/95/91/555709591.db2.gz TYOWJZPXJKBXTL-MEDUHNTESA-N -1 0 442.476 0.906 40 0 ICABRM Nc1nc(N)c2c([nH+]1)CC[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C2 ZINC000001689616 555709670 /nfs/dbraw/zinc/70/96/70/555709670.db2.gz TYOWJZPXJKBXTL-BDJLRTHQSA-N -1 0 442.476 0.906 40 0 ICABRM O=C([O-])/C=C/c1ccc(C(NC(=O)N2C(=O)C=CC2=O)NC(=O)N2C(=O)C=CC2=O)cc1 ZINC000001703871 555710225 /nfs/dbraw/zinc/71/02/25/555710225.db2.gz OVZMKHXEUABRLA-XCVCLJGOSA-N -1 0 438.352 0.052 40 0 ICABRM CC(C)[C@@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)N[C@@H](C)C(=O)[O-] ZINC000001819920 568859081 /nfs/dbraw/zinc/85/90/81/568859081.db2.gz DRZJBMUBFNUJCT-UHQWGISVSA-N -1 0 444.481 0.113 40 0 ICABRM CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)CCC(=O)[O-])c1 ZINC000004147905 291311715 /nfs/dbraw/zinc/31/17/15/291311715.db2.gz DQXQLATVVBXBPZ-LBTBCDHLSA-N -1 0 432.437 0.220 40 0 biogenic,in-vitro ICABRM NC(=O)c1oc(C(=O)[O-])c(I)c(=O)c1I ZINC000004416538 555993950 /nfs/dbraw/zinc/99/39/50/555993950.db2.gz JQOFFHIPWNUDEI-UHFFFAOYSA-N -1 0 434.911 0.646 40 0 ICABRM CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)c1ccccc1)C(=O)[O-] ZINC000004533513 568774772 /nfs/dbraw/zinc/77/47/72/568774772.db2.gz AAXWBCKQYLBQKY-SJORKVTESA-N -1 0 429.477 0.483 40 0 ICABRM CC(C)C[C@@H](NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)c1ccccc1)C(=O)[O-] ZINC000004533514 568774694 /nfs/dbraw/zinc/77/46/94/568774694.db2.gz AAXWBCKQYLBQKY-IAGOWNOFSA-N -1 0 429.477 0.483 40 0 ICABRM CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)c1ccccc1)C(=O)[O-] ZINC000004533515 568774673 /nfs/dbraw/zinc/77/46/73/568774673.db2.gz AAXWBCKQYLBQKY-DLBZAZTESA-N -1 0 429.477 0.483 40 0 ICABRM CSCC[C@@H](NC=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000004544551 568778412 /nfs/dbraw/zinc/77/84/12/568778412.db2.gz JAGURBYHFCUGLL-AGIUHOORSA-N -1 0 439.625 0.415 40 0 ICABRM CSCC[C@@H](NC(=O)[C@H](CCSC)NC=O)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000004544552 568778448 /nfs/dbraw/zinc/77/84/48/568778448.db2.gz JAGURBYHFCUGLL-XQQFMLRXSA-N -1 0 439.625 0.415 40 0 ICABRM CSCC[C@@H](NC=O)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000004544554 568778441 /nfs/dbraw/zinc/77/84/41/568778441.db2.gz JAGURBYHFCUGLL-UPJWGTAASA-N -1 0 439.625 0.415 40 0 ICABRM Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H]([N-]C(=S)SCc2ccccc2)[C@H]1O ZINC000004822973 556013419 /nfs/dbraw/zinc/01/34/19/556013419.db2.gz AEYRIHZIRFACRE-RKCSVJPLSA-N -1 0 432.531 0.836 40 0 ICABRM Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H]([N-]C(=S)SCc2ccccc2)[C@H]1O ZINC000004822979 556013356 /nfs/dbraw/zinc/01/33/56/556013356.db2.gz AEYRIHZIRFACRE-DIGLBZAJSA-N -1 0 432.531 0.836 40 0 ICABRM Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H]([N-]C(=S)SCc2ccccc2)[C@H]1O ZINC000004822986 556013352 /nfs/dbraw/zinc/01/33/52/556013352.db2.gz AEYRIHZIRFACRE-LGIULTMTSA-N -1 0 432.531 0.836 40 0 ICABRM Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H]([N-]C(=S)SCc2ccccc2)[C@H]1O ZINC000004822992 556013338 /nfs/dbraw/zinc/01/33/38/556013338.db2.gz AEYRIHZIRFACRE-GNNTXSLPSA-N -1 0 432.531 0.836 40 0 ICABRM CN(Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)CCC(=O)[O-])nn1)Cc1ccccc1 ZINC000005412402 291312005 /nfs/dbraw/zinc/31/20/05/291312005.db2.gz MIMKVVUHAANGJV-ZCLUNYJNSA-N -1 0 429.477 0.598 40 0 biogenic,in-vitro ICABRM CC1=NN(C(=O)[N-]S(=O)(=O)c2ccc(CCNC(=O)c3nccnc3N)cc2)CC1 ZINC000005461028 556055299 /nfs/dbraw/zinc/05/52/99/556055299.db2.gz VZRFUBRSILKDOE-UHFFFAOYSA-N -1 0 431.478 0.511 40 0 ICABRM COC(=O)C(CCS(=O)(=O)C=C([O-])C(=O)Nc1cccc(C(C)=O)c1)C(=O)OC ZINC000005810018 556066760 /nfs/dbraw/zinc/06/67/60/556066760.db2.gz XAPAZSOEELAPEI-UHFFFAOYSA-N -1 0 427.431 0.164 40 0 ICABRM Cc1cn(CCCCCCOC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])c(=O)[nH]c1=O ZINC000005845695 556067611 /nfs/dbraw/zinc/06/76/11/556067611.db2.gz UVESXBZNKCZENA-ZDUSSCGKSA-N -1 0 427.458 0.033 40 0 ICABRM CC(C)[C@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)N[C@@H](C)C(=O)[O-] ZINC000006190657 557147737 /nfs/dbraw/zinc/14/77/37/557147737.db2.gz DRZJBMUBFNUJCT-DGPDQSHLSA-N -1 0 444.481 0.113 40 0 ICABRM CC(C)[C@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)N[C@H](C)C(=O)[O-] ZINC000006190665 557147732 /nfs/dbraw/zinc/14/77/32/557147732.db2.gz DRZJBMUBFNUJCT-BSNLYMPLSA-N -1 0 444.481 0.113 40 0 ICABRM CC(C)[C@@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)N[C@@H](C)C(=O)[O-] ZINC000006190722 517465218 /nfs/dbraw/zinc/46/52/18/517465218.db2.gz DRZJBMUBFNUJCT-WXQIFLGBSA-N -1 0 444.481 0.113 40 0 ICABRM CC(C)[C@@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)N[C@H](C)C(=O)[O-] ZINC000006190729 557148047 /nfs/dbraw/zinc/14/80/47/557148047.db2.gz DRZJBMUBFNUJCT-BXPIRPIVSA-N -1 0 444.481 0.113 40 0 ICABRM COc1cc([O-])c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)oc2c1 ZINC000008382359 291313323 /nfs/dbraw/zinc/31/33/23/291313323.db2.gz NCWUWWMZUSHZKJ-MIUGBVLSSA-N -1 0 446.408 0.353 40 0 biogenic,in-vitro ICABRM Cc1ccc(S(=O)(=O)NN=c2nc(N3CCOCC3)nc(N3CCOCC3)[nH]2)cc1 ZINC000008615727 132288702 /nfs/dbraw/zinc/28/87/02/132288702.db2.gz AUXCMXLDJQYHMK-UHFFFAOYSA-N -1 0 435.510 0.159 40 0 ICABRM O=C([O-])[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000008952594 291317082 /nfs/dbraw/zinc/31/70/82/291317082.db2.gz MOFOLNOWFPVLGZ-BHWDSYMASA-N -1 0 446.364 0.142 40 0 biogenic ICABRM Cn1c([O-])c([C@@H]2c3c(ccc4ccccc43)Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O ZINC000009359183 1072858259 /nfs/dbraw/zinc/85/82/59/1072858259.db2.gz SZOWKINBZWXJST-HNNXBMFYSA-N -1 0 448.435 0.626 40 0 ICABRM Cn1c([O-])c([C@H]2c3c(ccc4ccccc43)Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O ZINC000009359186 1072857939 /nfs/dbraw/zinc/85/79/39/1072857939.db2.gz SZOWKINBZWXJST-OAHLLOKOSA-N -1 0 448.435 0.626 40 0 ICABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](C)n3cc(Cl)c(C)n3)[C@H]2SC1 ZINC000009431504 569296300 /nfs/dbraw/zinc/29/63/00/569296300.db2.gz OPRDUUDHDNBZRG-FUEZOXIYSA-N -1 0 442.881 0.708 40 0 ICABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](C)n3cc(Cl)c(C)n3)[C@H]2SC1 ZINC000009431506 569296289 /nfs/dbraw/zinc/29/62/89/569296289.db2.gz OPRDUUDHDNBZRG-JVAXNHSRSA-N -1 0 442.881 0.708 40 0 ICABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](C)Cn3cc(Cl)cn3)[C@H]2SC1 ZINC000010127192 569299396 /nfs/dbraw/zinc/29/93/96/569299396.db2.gz VPIBZGSOORZASO-FUEZOXIYSA-N -1 0 442.881 0.474 40 0 ICABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](C)Cn3cc(Cl)cn3)[C@H]2SC1 ZINC000010127193 569299425 /nfs/dbraw/zinc/29/94/25/569299425.db2.gz VPIBZGSOORZASO-JVAXNHSRSA-N -1 0 442.881 0.474 40 0 ICABRM COC(=O)CC(=Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1)C(=O)NCCO ZINC000012324128 522742182 /nfs/dbraw/zinc/74/21/82/522742182.db2.gz RLFXFPNDGPVXMZ-WJDWOHSUSA-N -1 0 449.489 0.472 40 0 ICABRM COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(CC(=O)[O-])C(=O)[C@@H]32)cc1 ZINC000013017278 557268933 /nfs/dbraw/zinc/26/89/33/557268933.db2.gz GVNBVISBJAHKSD-NQBHXWOUSA-N -1 0 434.451 0.899 40 0 ICABRM CC(C)[C@@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]21)C(=O)N[C@@H](C)C(=O)[O-] ZINC000013424837 557323126 /nfs/dbraw/zinc/32/31/26/557323126.db2.gz DRZJBMUBFNUJCT-GZDSAOJISA-N -1 0 444.481 0.113 40 0 ICABRM O=C([O-])[C@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000013515109 557335051 /nfs/dbraw/zinc/33/50/51/557335051.db2.gz BDCRTIDKZGEVEN-WOUBLJFOSA-N -1 0 448.380 0.075 40 0 ICABRM O=C([O-])[C@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000013515110 557335020 /nfs/dbraw/zinc/33/50/20/557335020.db2.gz BDCRTIDKZGEVEN-XQOYAEJJSA-N -1 0 448.380 0.075 40 0 ICABRM CSCC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)CSCC(=O)[O-])C1 ZINC000015672341 560230453 /nfs/dbraw/zinc/23/04/53/560230453.db2.gz UKUMUBOZXDYOOI-NWDGAFQWSA-N -1 0 425.532 0.913 40 0 biogenic,in-vitro ICABRM CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)c1ccc(O)cc1)C(=O)[O-] ZINC000015721227 556544991 /nfs/dbraw/zinc/54/49/91/556544991.db2.gz IHVRJTCVMKJNRP-IRXDYDNUSA-N -1 0 445.476 0.188 40 0 ICABRM Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)cc1 ZINC000016310449 556599357 /nfs/dbraw/zinc/59/93/57/556599357.db2.gz VXUAWRGYQRCRIY-UHFFFAOYSA-N -1 0 439.924 0.744 40 0 ICABRM NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc(I)cc2)s1 ZINC000016429153 556607104 /nfs/dbraw/zinc/60/71/04/556607104.db2.gz NIRNPVHJRLYNLW-UHFFFAOYSA-N -1 0 446.273 0.591 40 0 ICABRM COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@]12c1ccccc1N(CC(=O)[O-])C2=O ZINC000016807497 556644410 /nfs/dbraw/zinc/64/44/10/556644410.db2.gz HWIFHAXPIJVJNS-OAQYLSRUSA-N -1 0 425.397 0.147 40 0 ICABRM COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@@]12c1ccccc1N(CC(=O)[O-])C2=O ZINC000016807498 556644478 /nfs/dbraw/zinc/64/44/78/556644478.db2.gz HWIFHAXPIJVJNS-NRFANRHFSA-N -1 0 425.397 0.147 40 0 ICABRM CS(=O)(=O)[N-]c1nc(CC(=O)N2CCC[C@@H](c3cc(=O)nc4n3CCC4)C2)cs1 ZINC000019573211 557501112 /nfs/dbraw/zinc/50/11/12/557501112.db2.gz CFOUVHCOQOKDTH-GFCCVEGCSA-N -1 0 437.547 0.966 40 0 ICABRM CS(=O)(=O)[N-]c1nc(CC(=O)N2CCC[C@H](c3cc(=O)nc4n3CCC4)C2)cs1 ZINC000019573214 557501190 /nfs/dbraw/zinc/50/11/90/557501190.db2.gz CFOUVHCOQOKDTH-LBPRGKRZSA-N -1 0 437.547 0.966 40 0 ICABRM NS(=O)(=O)c1cc(S(N)(=O)=O)c([N-]S(=O)(=O)c2ccc(F)cc2)cc1Cl ZINC000019593675 557506194 /nfs/dbraw/zinc/50/61/94/557506194.db2.gz MLKNAJBQDZLKTC-UHFFFAOYSA-N -1 0 443.887 0.575 40 0 ICABRM NS(=O)(=O)c1cc(S(N)(=O)=O)c([N-]S(=O)(=O)Cc2ccccc2)cc1Cl ZINC000019593679 557506188 /nfs/dbraw/zinc/50/61/88/557506188.db2.gz MRACOSYJWZNPGM-UHFFFAOYSA-N -1 0 439.924 0.577 40 0 ICABRM Cc1ccc(C)c(OCCCC(C)(C)C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000031319418 556521943 /nfs/dbraw/zinc/52/19/43/556521943.db2.gz CJMNXSKEVNPQOK-LVEJAMMSSA-N -1 0 426.462 0.924 40 0 in-vitro ICABRM C[C@@H](C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1cccc(C(=O)c2ccccc2)c1 ZINC000031417974 563083303 /nfs/dbraw/zinc/08/33/03/563083303.db2.gz PBTXSZZKPHBHMA-IFMPTUIRSA-N -1 0 430.409 0.457 40 0 endogenous,world ICABRM C[C@H](C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1cccc(C(=O)c2ccccc2)c1 ZINC000031417978 563083297 /nfs/dbraw/zinc/08/32/97/563083297.db2.gz PBTXSZZKPHBHMA-QVTYPLGRSA-N -1 0 430.409 0.457 40 0 endogenous,world ICABRM Cc1cn(CCCCCCOC(=O)N[C@H](CCCNC(N)=O)C(=O)[O-])c(=O)[nH]c1=O ZINC000031895183 556527814 /nfs/dbraw/zinc/52/78/14/556527814.db2.gz UVESXBZNKCZENA-CYBMUJFWSA-N -1 0 427.458 0.033 40 0 ICABRM COC(=O)CN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc(I)c2[O-])C1=O ZINC000033431507 569244107 /nfs/dbraw/zinc/24/41/07/569244107.db2.gz XZLJORAYJMYZOG-YCRREMRBSA-N -1 0 447.141 0.971 40 0 ICABRM COc1ccc(-c2coc3c(ccc([O-])c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2=O)cc1 ZINC000033832535 560088333 /nfs/dbraw/zinc/08/83/33/560088333.db2.gz UWRLUNPRLSNXRR-PGPONNFDSA-N -1 0 430.409 0.689 40 0 biogenic,in-vitro ICABRM Cc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)C(=O)[O-])C2)cc1 ZINC000035415739 525608038 /nfs/dbraw/zinc/60/80/38/525608038.db2.gz QFCLYOLHBPDLRV-UONOGXRCSA-N -1 0 431.470 0.988 40 0 biogenic,in-vitro ICABRM NC(=O)N1c2ccccc2C[C@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)c2ccccc21 ZINC000035644043 526920459 /nfs/dbraw/zinc/92/04/59/526920459.db2.gz CMBFCYCIYDPVRG-DWGVPJFMSA-N -1 0 430.413 0.409 40 0 ICABRM NC(=O)N1c2ccccc2C[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)c2ccccc21 ZINC000035644048 526920817 /nfs/dbraw/zinc/92/08/17/526920817.db2.gz CMBFCYCIYDPVRG-DGYXETDDSA-N -1 0 430.413 0.409 40 0 ICABRM NC(=O)N1c2ccccc2C[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)c2ccccc21 ZINC000035644051 526921374 /nfs/dbraw/zinc/92/13/74/526921374.db2.gz CMBFCYCIYDPVRG-XUBKROCYSA-N -1 0 430.413 0.409 40 0 ICABRM NC(=O)N1c2ccccc2C[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)c2ccccc21 ZINC000035644054 526921647 /nfs/dbraw/zinc/92/16/47/526921647.db2.gz CMBFCYCIYDPVRG-ARHBBURHSA-N -1 0 430.413 0.409 40 0 ICABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](C)n3ncc(Cl)c3C)[C@H]2SC1 ZINC000035678699 519755375 /nfs/dbraw/zinc/75/53/75/519755375.db2.gz ICFQQTYZKVRPQK-FUEZOXIYSA-N -1 0 442.881 0.708 40 0 ICABRM 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