smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N-]S(C)(=O)=O)cc1 ZINC000014154540 555711820 /nfs/dbraw/zinc/71/18/20/555711820.db2.gz ZKCRPJCVMIUOJK-UHFFFAOYSA-N -2 3 459.549 3.420 40 0 JGABHL COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)cc1 ZINC000030758562 556374138 /nfs/dbraw/zinc/37/41/38/556374138.db2.gz GVCKUFBUWTZMIQ-UHFFFAOYSA-N -2 3 490.559 3.225 40 0 JGABHL COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1 ZINC000030864108 556382783 /nfs/dbraw/zinc/38/27/83/556382783.db2.gz DSAGGTRCFDWURW-UHFFFAOYSA-N -2 3 478.523 3.355 40 0 JGABHL Cn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1cc(Br)ccc1[O-] ZINC000038187578 569800515 /nfs/dbraw/zinc/80/05/15/569800515.db2.gz ZJVQPWIGCNBMIF-UHFFFAOYSA-N -2 3 463.313 3.379 40 0 JGABHL Cc1ccc(-n2c([O-])c(C=C3SC(=O)N(c4ccccc4)C3=O)c(=O)[n-]c2=S)cc1C ZINC000408811585 570049256 /nfs/dbraw/zinc/04/92/56/570049256.db2.gz ACXDMGDXINGTLG-KTZOAPACSA-N -2 3 451.529 3.451 40 0 JGABHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c(Cl)c1 ZINC000216367955 569878575 /nfs/dbraw/zinc/87/85/75/569878575.db2.gz VECBXTBHWBJKOW-UHFFFAOYSA-N -2 3 480.955 3.160 40 0 JGABHL CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000223285949 569906196 /nfs/dbraw/zinc/90/61/96/569906196.db2.gz WZSKOPIOTUWHHP-RTWAWAEBSA-N -2 3 480.546 3.272 40 0 JGABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)cc1 ZINC000225081669 569973729 /nfs/dbraw/zinc/97/37/29/569973729.db2.gz ZGZXQGLUGUBPQJ-UHFFFAOYSA-N -2 3 499.570 3.250 40 0 JGABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(F)c3)cc2)c(OC)c1 ZINC000408693711 570016283 /nfs/dbraw/zinc/01/62/83/570016283.db2.gz CHHOJZHTTGPGQG-UHFFFAOYSA-N -2 3 496.538 3.453 40 0 JGABHL CCc1ccc(N[C@H]2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])S2)cc1 ZINC000408781548 570041658 /nfs/dbraw/zinc/04/16/58/570041658.db2.gz UHLRQCRIKZPDPH-UKIQDEFRSA-N -2 3 487.006 3.409 40 0 JGABHL CCCCC/C=C/C/C=C/C=C/C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-] ZINC000299888799 570177948 /nfs/dbraw/zinc/17/79/48/570177948.db2.gz YEESKJGWJFYOOK-IBYSXVJGSA-N -2 3 496.670 3.427 40 0 JGABHL CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000059416528 195399330 /nfs/dbraw/zinc/39/93/30/195399330.db2.gz SHMSXFRUEVVGKA-RDJZCZTQSA-N -2 3 476.714 3.400 40 0 JGABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1C ZINC000020493402 525084274 /nfs/dbraw/zinc/08/42/74/525084274.db2.gz MVOWZLMVKCNFQK-UHFFFAOYSA-N -2 3 462.553 3.012 40 0 JGABHL CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000103769467 569838090 /nfs/dbraw/zinc/83/80/90/569838090.db2.gz SHMSXFRUEVVGKA-DOTOQJQBSA-N -2 3 476.714 3.400 40 0 JGABHL Cc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 ZINC000225081627 569973700 /nfs/dbraw/zinc/97/37/00/569973700.db2.gz MCGOBPPXQABIQW-UHFFFAOYSA-N -2 3 499.570 3.250 40 0 JGABHL Cc1cccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)c1 ZINC000225080608 569973784 /nfs/dbraw/zinc/97/37/84/569973784.db2.gz NVTDJELVESAMSS-UHFFFAOYSA-N -2 3 499.570 3.250 40 0 JGABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3OC)cc2)cc1 ZINC000409025964 570104398 /nfs/dbraw/zinc/10/43/98/570104398.db2.gz BZCTVCYOFNPWPN-UHFFFAOYSA-N -2 3 478.548 3.314 40 0 JGABHL Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccccc3Cl)cc2)n1 ZINC000059291763 195396690 /nfs/dbraw/zinc/39/66/90/195396690.db2.gz SQVQIMSXEWGRRW-UHFFFAOYSA-N -2 3 452.945 3.181 40 0 JGABHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1Cl ZINC000022522955 555930807 /nfs/dbraw/zinc/93/08/07/555930807.db2.gz XDNJBVQYFPDIDB-UHFFFAOYSA-N -2 3 480.955 3.160 40 0 JGABHL C[C@@H](N[C@H](c1cccc2[nH]c(=O)c(=O)[nH]c21)P(=O)([O-])[O-])c1ccc(Br)cc1 ZINC000209535981 569875973 /nfs/dbraw/zinc/87/59/73/569875973.db2.gz XXZGNAZRWCBSBK-XLFHBGCDSA-N -2 3 454.217 3.331 40 0 JGABHL CCc1ccc(N[C@@H]2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])S2)cc1 ZINC000408780610 570041401 /nfs/dbraw/zinc/04/14/01/570041401.db2.gz GFYXQSDKNGVYAL-IGOPPTDCSA-N -2 3 480.615 3.372 40 0 JGABHL CCc1ccc(N[C@H]2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])S2)cc1 ZINC000408780609 570041407 /nfs/dbraw/zinc/04/14/07/570041407.db2.gz GFYXQSDKNGVYAL-FYEVPTMSSA-N -2 3 480.615 3.372 40 0 JGABHL O=C([O-])c1cc(I)ccc1NC(=S)[N-]C(=O)C(Cl)(Cl)Cl ZINC000016385310 526347430 /nfs/dbraw/zinc/34/74/30/526347430.db2.gz PFYXFALYGQTHDS-UHFFFAOYSA-N -2 3 467.499 3.173 40 0 JGABHL O=S(=O)(Cc1c(F)cccc1Cl)[N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000020456629 527188342 /nfs/dbraw/zinc/18/83/42/527188342.db2.gz SWLIMNIDYCSQQB-UHFFFAOYSA-N -2 3 456.908 3.012 40 0 JGABHL O=c1/c(=C/c2cc(Br)c([O-])c(Br)c2[O-])sc2nc3ccccc3n12 ZINC000016545561 527431537 /nfs/dbraw/zinc/43/15/37/527431537.db2.gz ARKAZEVWPYNHNA-WDZFZDKYSA-N -2 3 468.126 3.393 40 0 JGABHL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccc(Cl)cc3)cc2)n1 ZINC000030851768 556377796 /nfs/dbraw/zinc/37/77/96/556377796.db2.gz JLTGTNDTUJHZAY-UHFFFAOYSA-N -2 3 466.972 3.490 40 0 JGABHL COc1cc(C=C(NC(=O)c2ccccc2)c2nc3c([n-]2)[n-]c(=S)[nH]c3=O)cc(OC)c1OC ZINC000008652849 521922138 /nfs/dbraw/zinc/92/21/38/521922138.db2.gz MLZCQCBZBHPDFW-NTEUORMPSA-N -2 3 479.518 3.301 40 0 JGABHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1Cl ZINC000022523187 525219372 /nfs/dbraw/zinc/21/93/72/525219372.db2.gz YOKVTPZBYVISFS-UHFFFAOYSA-N -2 3 486.984 3.221 40 0 JGABHL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3cccc(Cl)c3)cc2)n1 ZINC000216312884 569878298 /nfs/dbraw/zinc/87/82/98/569878298.db2.gz YKBUFOYMMXFIBI-UHFFFAOYSA-N -2 3 466.972 3.490 40 0 JGABHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)c(Cl)c1 ZINC000216462750 569878960 /nfs/dbraw/zinc/87/89/60/569878960.db2.gz RXXHUEJDBAFTDT-UHFFFAOYSA-N -2 3 480.955 3.160 40 0 JGABHL CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000223286068 569906194 /nfs/dbraw/zinc/90/61/94/569906194.db2.gz WZSKOPIOTUWHHP-NHCUHLMSSA-N -2 3 480.546 3.272 40 0 JGABHL CCc1ccc(N[C@H]2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])S2)cc1 ZINC000408780612 570041383 /nfs/dbraw/zinc/04/13/83/570041383.db2.gz GFYXQSDKNGVYAL-NZBVDFHGSA-N -2 3 480.615 3.372 40 0 JGABHL Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccc(Cl)cc3)cc2)n1 ZINC000059244726 195395675 /nfs/dbraw/zinc/39/56/75/195395675.db2.gz ICPFGPFVEFGYCH-UHFFFAOYSA-N -2 3 452.945 3.181 40 0 JGABHL Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccc(Br)cc3)cc2)n1 ZINC000044948099 525698343 /nfs/dbraw/zinc/69/83/43/525698343.db2.gz OGGGXSIJBZJPSH-UHFFFAOYSA-N -2 3 497.396 3.290 40 0 JGABHL COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000009075851 554886897 /nfs/dbraw/zinc/88/68/97/554886897.db2.gz RMGGVRKIYNZARK-FKBYEOEOSA-N -2 3 460.442 3.150 40 0 JGABHL CCCCC/C=C\C/C=C/C=C/C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-] ZINC000012496058 555990267 /nfs/dbraw/zinc/99/02/67/555990267.db2.gz YEESKJGWJFYOOK-FPKNBAEFSA-N -2 3 496.670 3.427 40 0 JGABHL Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3c(F)cccc3Cl)cc2)n1 ZINC000030867995 556383836 /nfs/dbraw/zinc/38/38/36/556383836.db2.gz GAFWQJARXCQTMG-UHFFFAOYSA-N -2 3 470.935 3.320 40 0 JGABHL CCCCC/C=C\C/C=C/C=C/C=C/[C@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-] ZINC000064858110 569639060 /nfs/dbraw/zinc/63/90/60/569639060.db2.gz YEESKJGWJFYOOK-NXVXSZDNSA-N -2 3 496.670 3.427 40 0 in-vitro JGABHL COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000018182197 556300137 /nfs/dbraw/zinc/30/01/37/556300137.db2.gz RMGGVRKIYNZARK-FSSWDIPSSA-N -2 3 460.442 3.150 40 0 JGABHL CCCCC/C=C\C/C=C/C=C/C=C/[C@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-] ZINC000064858117 569639010 /nfs/dbraw/zinc/63/90/10/569639010.db2.gz YEESKJGWJFYOOK-DXLCBTPISA-N -2 3 496.670 3.427 40 0 in-vitro JGABHL CCOc1cc(C=C(Sc2n[nH]c(CC)n2)C(=O)[O-])cc(I)c1[O-] ZINC000408631203 569982808 /nfs/dbraw/zinc/98/28/08/569982808.db2.gz GBHMPJLJNNYYJZ-XFFZJAGNSA-N -2 3 461.281 3.294 40 0 JGABHL CCCCC/C=C/C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-] ZINC000004556721 194392301 /nfs/dbraw/zinc/39/23/01/194392301.db2.gz YEESKJGWJFYOOK-LALYTILGSA-N -2 3 496.670 3.427 40 0 JGABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1Br ZINC000022528628 525083749 /nfs/dbraw/zinc/08/37/49/525083749.db2.gz OJBNFNZLHYVVJZ-UHFFFAOYSA-N -2 3 498.380 3.454 40 0 JGABHL COc1ccccc1[N-]S(=O)(=O)CCCCCCS(=O)(=O)[N-]c1ccccc1OC ZINC000016248145 556131069 /nfs/dbraw/zinc/13/10/69/556131069.db2.gz CZFDLDXGBBZAED-UHFFFAOYSA-N -2 3 456.586 3.448 40 0 JGABHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1Cl ZINC000030752621 556371879 /nfs/dbraw/zinc/37/18/79/556371879.db2.gz BRXIQCVPRQQNRL-UHFFFAOYSA-N -2 3 480.955 3.160 40 0 JGABHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c(Cl)c1 ZINC000030759044 556374565 /nfs/dbraw/zinc/37/45/65/556374565.db2.gz HAHHKCPJFOQSHH-UHFFFAOYSA-N -2 3 486.984 3.221 40 0 JGABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(OC)c3)cc2)c(OC)c1 ZINC000408679605 570011834 /nfs/dbraw/zinc/01/18/34/570011834.db2.gz OKPYNOJHRDDODE-UHFFFAOYSA-N -2 3 496.538 3.453 40 0 JGABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(F)c3)cc2)cc1 ZINC000408693566 570016134 /nfs/dbraw/zinc/01/61/34/570016134.db2.gz ADIWBCLYXITQIB-UHFFFAOYSA-N -2 3 466.512 3.445 40 0 JGABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(OC)c3)cc2)cc1 ZINC000408695917 570018214 /nfs/dbraw/zinc/01/82/14/570018214.db2.gz UWLACYVYGUWTCN-UHFFFAOYSA-N -2 3 466.512 3.445 40 0 JGABHL COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1 ZINC000022511718 522048617 /nfs/dbraw/zinc/04/86/17/522048617.db2.gz LCTUWHFBYHFXRT-UHFFFAOYSA-N -2 3 460.533 3.216 40 0 JGABHL Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3cccc(Cl)c3)cc2)n1 ZINC000020453577 525699469 /nfs/dbraw/zinc/69/94/69/525699469.db2.gz KRICHWMXOIFNRP-UHFFFAOYSA-N -2 3 452.945 3.181 40 0 JGABHL CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-] ZINC000064858103 569639001 /nfs/dbraw/zinc/63/90/01/569639001.db2.gz YEESKJGWJFYOOK-OJMWQDIMSA-N -2 3 496.670 3.427 40 0 in-vitro JGABHL CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-] ZINC000064858107 569639006 /nfs/dbraw/zinc/63/90/06/569639006.db2.gz YEESKJGWJFYOOK-GDUHFLACSA-N -2 3 496.670 3.427 40 0 in-vitro JGABHL CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000103769460 569837878 /nfs/dbraw/zinc/83/78/78/569837878.db2.gz SHMSXFRUEVVGKA-WBVHZDCISA-N -2 3 476.714 3.400 40 0 JGABHL Cc1ccc(-n2c([O-])c(C=C3SC(=O)N(c4ccccc4)C3=O)c(=O)[n-]c2=S)cc1C ZINC000408811606 570049276 /nfs/dbraw/zinc/04/92/76/570049276.db2.gz ACXDMGDXINGTLG-PCJMVEANSA-N -2 3 451.529 3.451 40 0 JGABHL CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000014153684 555709981 /nfs/dbraw/zinc/70/99/81/555709981.db2.gz LCRSZRLKJWCUJQ-UHFFFAOYSA-N -2 3 463.512 3.250 40 0 JGABHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(F)c3)cc2)c1 ZINC000408695306 570017689 /nfs/dbraw/zinc/01/76/89/570017689.db2.gz PTIYCKQLYJXNEN-UHFFFAOYSA-N -2 3 496.538 3.453 40 0 JGABHL C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N(CCCC(=O)[O-])C3)O2 ZINC000013367806 555389507 /nfs/dbraw/zinc/38/95/07/555389507.db2.gz WENVIACWNHYPLR-CHYXLBAVSA-N -2 3 487.593 3.091 40 0 biogenic,in-vitro JGABHL COc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2)nc(OC)n1 ZINC000011615794 555791961 /nfs/dbraw/zinc/79/19/61/555791961.db2.gz NRLDLVZWHWRTMW-UHFFFAOYSA-N -2 3 492.579 3.021 40 0 JGABHL CCCc1nc(SC(=Cc2cc(I)c([O-])c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408633388 569984493 /nfs/dbraw/zinc/98/44/93/569984493.db2.gz YBWZNXZLSDTKJN-XFFZJAGNSA-N -2 3 461.281 3.294 40 0 JGABHL Cc1nnc(SC(=Cc2cc(Br)cc(I)c2[O-])C(=O)[O-])[nH]1 ZINC000409190122 570161618 /nfs/dbraw/zinc/16/16/18/570161618.db2.gz KWWBIUXKHAJYIG-OQFOIZHKSA-N -2 3 482.097 3.404 40 0 JGABHL Cc1n[nH]c(SC(=Cc2cc(Br)cc(I)c2[O-])C(=O)[O-])n1 ZINC000409190122 570161619 /nfs/dbraw/zinc/16/16/19/570161619.db2.gz KWWBIUXKHAJYIG-OQFOIZHKSA-N -2 3 482.097 3.404 40 0 JGABHL O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1ccc(Br)cc1 ZINC000020486869 527249932 /nfs/dbraw/zinc/24/99/32/527249932.db2.gz MKEBZTAQMWWTMS-UHFFFAOYSA-N -2 3 468.354 3.446 40 0 JGABHL CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-] ZINC000004632133 194392890 /nfs/dbraw/zinc/39/28/90/194392890.db2.gz YEESKJGWJFYOOK-IJHYULJSSA-N -2 3 496.670 3.427 40 0 endogenous,investigational JGABHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1 ZINC000013948320 555658731 /nfs/dbraw/zinc/65/87/31/555658731.db2.gz HASUDIMLFOCFAA-UHFFFAOYSA-N -2 3 462.553 3.094 40 0 JGABHL CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-] ZINC000064858100 569639021 /nfs/dbraw/zinc/63/90/21/569639021.db2.gz YEESKJGWJFYOOK-SJDGAODZSA-N -2 3 496.670 3.427 40 0 in-vitro JGABHL CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000103769454 569837869 /nfs/dbraw/zinc/83/78/69/569837869.db2.gz SHMSXFRUEVVGKA-NVXWUHKLSA-N -2 3 476.714 3.400 40 0 JGABHL Cc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)ccc1N1CCCC1=O ZINC000216398321 569878726 /nfs/dbraw/zinc/87/87/26/569878726.db2.gz JRUSIQAEHJZLTJ-UHFFFAOYSA-N -2 3 486.575 3.118 40 0 JGABHL CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000223286004 569906189 /nfs/dbraw/zinc/90/61/89/569906189.db2.gz WZSKOPIOTUWHHP-LEWJYISDSA-N -2 3 480.546 3.272 40 0 JGABHL CCc1ccc(N[C@@H]2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])S2)cc1 ZINC000408780611 570041411 /nfs/dbraw/zinc/04/14/11/570041411.db2.gz GFYXQSDKNGVYAL-JVIMDNKSSA-N -2 3 480.615 3.372 40 0 JGABHL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccccc3Cl)cc2)n1 ZINC000020494748 524590738 /nfs/dbraw/zinc/59/07/38/524590738.db2.gz ADYPOBNSMPQQHM-UHFFFAOYSA-N -2 3 466.972 3.490 40 0 JGABHL CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-] ZINC000033820495 569635643 /nfs/dbraw/zinc/63/56/43/569635643.db2.gz YEESKJGWJFYOOK-KJGJJCHRSA-N -2 3 496.670 3.427 40 0 in-vitro JGABHL CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000223285887 569906165 /nfs/dbraw/zinc/90/61/65/569906165.db2.gz WZSKOPIOTUWHHP-SFTDATJTSA-N -2 3 480.546 3.272 40 0 JGABHL CCc1nc(SC(=Cc2cc(I)c(OC)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408632842 569983989 /nfs/dbraw/zinc/98/39/89/569983989.db2.gz UDKJKENKFYMLGU-XFFZJAGNSA-N -2 3 461.281 3.207 40 0 JGABHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(OC)c3)cc2)c1 ZINC000408678184 570011264 /nfs/dbraw/zinc/01/12/64/570011264.db2.gz GUTOXGFBRXYVAI-UHFFFAOYSA-N -2 3 496.538 3.453 40 0 JGABHL CCc1ccc(N[C@@H]2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])S2)cc1 ZINC000408781546 570041672 /nfs/dbraw/zinc/04/16/72/570041672.db2.gz UHLRQCRIKZPDPH-POYKEPLOSA-N -2 3 487.006 3.409 40 0 JGABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1Cl ZINC000044839265 525084908 /nfs/dbraw/zinc/08/49/08/525084908.db2.gz IWCPEIRIXVUEQZ-UHFFFAOYSA-N -2 3 453.929 3.345 40 0 JGABHL O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1 ZINC000020460431 526981449 /nfs/dbraw/zinc/98/14/49/526981449.db2.gz PNDUUVDXLWUXMH-UHFFFAOYSA-N -2 3 471.560 3.415 40 0 JGABHL C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N(CCCC(=O)[O-])C3)O2 ZINC000013367800 555389485 /nfs/dbraw/zinc/38/94/85/555389485.db2.gz WENVIACWNHYPLR-ZZQXNHALSA-N -2 3 487.593 3.091 40 0 biogenic,in-vitro JGABHL CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-] ZINC000064858113 569639086 /nfs/dbraw/zinc/63/90/86/569639086.db2.gz YEESKJGWJFYOOK-JEUFMTBJSA-N -2 3 496.670 3.427 40 0 in-vitro JGABHL COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000102707973 569816871 /nfs/dbraw/zinc/81/68/71/569816871.db2.gz RMGGVRKIYNZARK-BHIFYINESA-N -2 3 460.442 3.150 40 0 JGABHL CCc1ccc(N[C@@H]2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])S2)cc1 ZINC000408781544 570041675 /nfs/dbraw/zinc/04/16/75/570041675.db2.gz UHLRQCRIKZPDPH-OSZUCUMASA-N -2 3 487.006 3.409 40 0 JGABHL CCc1ccc(N[C@H]2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])S2)cc1 ZINC000408781541 570041692 /nfs/dbraw/zinc/04/16/92/570041692.db2.gz UHLRQCRIKZPDPH-KPVIDISKSA-N -2 3 487.006 3.409 40 0 JGABHL