smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000008195470 204265388 /nfs/dbraw/zinc/26/53/88/204265388.db2.gz WKJVKEHVKIRBBK-UHFFFAOYSA-N -2 0 394.883 2.027 50 0 GEAARL COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])sc2Br)cn1 ZINC000032586287 206090035 /nfs/dbraw/zinc/09/00/35/206090035.db2.gz KNOHOQJGTNRKKP-UHFFFAOYSA-N -2 0 393.240 2.413 50 0 GEAARL COC(=O)C[C@H](c1ccc(C(=O)[O-])cc1)c1c([O-])nc2cc(C)ccn2c1=O ZINC000096115388 206118403 /nfs/dbraw/zinc/11/84/03/206118403.db2.gz IPOUICAGSKZITC-CQSZACIVSA-N -2 0 382.372 2.102 50 0 GEAARL COc1cccc2c(SC[C@@H](NC(=O)CCC(=O)[O-])C(=O)[O-])cc(C)nc12 ZINC000012557685 221206618 /nfs/dbraw/zinc/20/66/18/221206618.db2.gz NBXCYURARIDYOY-GFCCVEGCSA-N -2 0 392.433 2.078 50 0 GEAARL C/C(=C\C=C\[C@@]1(C)OC(=O)[C@@]23CC[C@@H]1[C@@]2(O)CCC(C(=O)[O-])=CC3)C(=O)[O-] ZINC000014509649 570312777 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COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000000854323 212189416 /nfs/dbraw/zinc/18/94/16/212189416.db2.gz BWYFYNSFFJMHAT-VQHVLOKHSA-N -3 0 377.374 2.292 50 0 GEAARL C[C@@H](Oc1cc(O[C@H](C)C(=O)[O-])c2c(c1)oc(=O)c1c2CCCC1)C(=O)[O-] ZINC000004027034 212147023 /nfs/dbraw/zinc/14/70/23/212147023.db2.gz RBCSXPSGEQDPMU-NXEZZACHSA-N -2 0 376.361 2.376 50 0 GEAARL CCCN1C(=O)c2ccc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc2C1=O ZINC000004826797 220771285 /nfs/dbraw/zinc/77/12/85/220771285.db2.gz UZFKLUCQFFYCNN-UHFFFAOYSA-N -2 0 396.355 2.341 50 0 GEAARL CC(C)c1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[n-]2)cc1 ZINC000016777411 221370762 /nfs/dbraw/zinc/37/07/62/221370762.db2.gz TWSVQUPKWUMOEQ-UHFFFAOYSA-N -2 0 376.438 2.449 50 0 GEAARL Cc1[nH]c(C(=O)N2CCc3c(c(C(=O)[O-])nn3CC(C)C)C2)c(C)c1C(=O)[O-] ZINC000067852127 222163866 /nfs/dbraw/zinc/16/38/66/222163866.db2.gz ZQAZYCMZRRAFOE-UHFFFAOYSA-N -2 0 388.424 2.079 50 0 GEAARL Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)N[C@H](C(=O)[O-])C(C)C)cc2)no1 ZINC000020533614 570265975 /nfs/dbraw/zinc/26/59/75/570265975.db2.gz VGTAIQMMFXEZSB-AWEZNQCLSA-N -2 0 396.425 2.015 50 0 GEAARL CC(C)n1cc(C(=O)[O-])c(=O)c(C(=O)N2C[C@@H](c3ccccc3)[C@H](C(=O)[O-])C2)c1 ZINC000091663110 571024330 /nfs/dbraw/zinc/02/43/30/571024330.db2.gz FREZXLLWQZPTFZ-LSDHHAIUSA-N -2 0 398.415 2.068 50 0 GEAARL Cc1nc2ccc(S(=O)(=O)[N-]c3c(C)nn(CC(=O)[O-])c3C)cc2s1 ZINC000055385659 222019881 /nfs/dbraw/zinc/01/98/81/222019881.db2.gz BGMHMKMNYJINLC-UHFFFAOYSA-N -2 0 380.451 2.303 50 0 GEAARL COc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]c1cccc(F)c1C(=O)[O-] ZINC000048310360 570233087 /nfs/dbraw/zinc/23/30/87/570233087.db2.gz WGYSGMDROJSKGT-UHFFFAOYSA-N -2 0 382.369 2.292 50 0 GEAARL Cc1cc2ncc(C(=O)N3CCC[C@@H](c4cccc(C(=O)[O-])c4)C3)c(=O)n2[n-]1 ZINC000101984113 570256613 /nfs/dbraw/zinc/25/66/13/570256613.db2.gz UWWMBQNZZQHXFF-OAHLLOKOSA-N -2 0 380.404 2.049 50 0 GEAARL O=C([O-])/C=C\C(=O)NCCCCCCCCCCCCNC(=O)/C=C\C(=O)[O-] ZINC000044628545 570271748 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-2 0 396.399 2.120 50 0 GEAARL O=C([O-])Cn1c(COCc2nc3ccccc3n2CC(=O)[O-])nc2ccccc21 ZINC000007467135 570505207 /nfs/dbraw/zinc/50/52/07/570505207.db2.gz NPQWRDIVWSTRFG-UHFFFAOYSA-N -2 0 394.387 2.272 50 0 GEAARL Cc1ccc(O)c(S(=O)(=O)[N-]c2cccc(-c3nccn3CC(=O)[O-])c2)c1 ZINC000089624150 570907820 /nfs/dbraw/zinc/90/78/20/570907820.db2.gz BGOOTHPGNIZJRL-UHFFFAOYSA-N -2 0 387.417 2.450 50 0 GEAARL Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(N(C)C)ccc1C#N ZINC000079075798 570510201 /nfs/dbraw/zinc/51/02/01/570510201.db2.gz FLQDAYWBJZWHMF-UHFFFAOYSA-N -2 0 375.406 2.137 50 0 GEAARL O=C([O-])CCn1cc([C@H](C(=O)[O-])[N@@H+]2CCC[C@H](C(=O)[O-])C2)c2ccc(F)cc21 ZINC000036365928 570645038 /nfs/dbraw/zinc/64/50/38/570645038.db2.gz DJTDGCPNMJRONS-APPDUMDISA-N -2 0 392.383 2.177 50 0 GEAARL Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)NCCC(=O)[O-])cc2)c(C)s1 ZINC000012521260 221201554 /nfs/dbraw/zinc/20/15/54/221201554.db2.gz UZHPGXSZDXBFSU-UHFFFAOYSA-N -2 0 382.463 2.370 50 0 GEAARL O=C([O-])c1ccc(N2C(=O)[C@@H]3C(C(=O)c4ccc(Cl)cc4)=NOC3=C2[O-])cc1 ZINC000100355461 570271187 /nfs/dbraw/zinc/27/11/87/570271187.db2.gz FAELSHHMEVMGGX-CJNGLKHVSA-N -2 0 398.758 2.165 50 0 GEAARL CCCn1c2ccccc2c([O-])c(C2=Nc3ccccc3S(=O)(=O)[N-]2)c1=O ZINC000100689154 570274962 /nfs/dbraw/zinc/27/49/62/570274962.db2.gz SQSZIRTZMLJECR-UHFFFAOYSA-N -2 0 383.429 2.487 50 0 GEAARL CC(C)(C(=O)[O-])c1ccc([N-]S(=O)(=O)c2cnn(C3CCOCC3)c2)cc1 ZINC000269699087 604990115 /nfs/dbraw/zinc/99/01/15/604990115.db2.gz XKKXJMAJEQCBLX-UHFFFAOYSA-N -2 0 393.465 2.398 50 0 GEAARL Cc1ccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)[O-])cc1 ZINC000001632794 212251464 /nfs/dbraw/zinc/25/14/64/212251464.db2.gz CMIBUZBMZCBCAT-HOTGVXAUSA-N -2 0 386.356 2.224 50 0 in-vitro GEAARL C[C@H](Oc1cc(O[C@@H](C)C(=O)[O-])c2c(c1)oc(=O)c1c2CCCC1)C(=O)[O-] ZINC000004027031 212145574 /nfs/dbraw/zinc/14/55/74/212145574.db2.gz RBCSXPSGEQDPMU-UWVGGRQHSA-N -2 0 376.361 2.376 50 0 GEAARL Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CCCC(=O)[O-])cc2)nc(C)n1 ZINC000020353222 570252734 /nfs/dbraw/zinc/25/27/34/570252734.db2.gz HJILBKTWXHQCJO-UHFFFAOYSA-N -2 0 392.437 2.088 50 0 GEAARL Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)[O-])cc1 ZINC000001592488 570414217 /nfs/dbraw/zinc/41/42/17/570414217.db2.gz CMIBUZBMZCBCAT-IYBDPMFKSA-N -2 0 386.356 2.224 50 0 GEAARL