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([O-])=C2[N-]S(=O)(=O)c3cc(C)c(Cl)cc3S2)cc1 ZINC000040848951 205073906 /nfs/dbraw/zinc/07/39/06/205073906.db2.gz SLSAJEKSLURAGJ-INIZCTEOSA-N -2 3 383.878 3.250 1 0 GGAFHL COc1ccc(-c2coc3c(C/C=C(\C)CO)c([O-])cc([O-])c3c2=O)cc1O ZINC000015251797 291128288 /nfs/dbraw/zinc/12/82/88/291128288.db2.gz UCKSAYIMWMIZQJ-QDEBKDIKSA-N -2 3 384.384 3.067 1 0 endogenous,in-man GGAFHL CC(C)(C)C(=O)Cc1cc2c(cc1C(=O)[O-])S(=O)(=O)[N-]C(C(C)(C)C)=C2 ZINC000001623865 206387460 /nfs/dbraw/zinc/38/74/60/206387460.db2.gz CBLGMKJWLSLWJF-UHFFFAOYSA-N -2 3 379.478 3.221 1 0 GGAFHL Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)([O-])[O-])cc2)cc1 ZINC000028642133 207346819 /nfs/dbraw/zinc/34/68/19/207346819.db2.gz CJTUBZULFXKTAT-QGZVFWFLSA-N -2 3 383.406 3.100 1 0 GGAFHL COc1ccc(C([O-])=C2[N-]S(=O)(=O)c3cc(C)c(Cl)cc3S2)cc1 ZINC000040848949 207610443 /nfs/dbraw/zinc/61/04/43/207610443.db2.gz SLSAJEKSLURAGJ-MRXNPFEDSA-N -2 3 383.878 3.250 1 0 GGAFHL CCNC(=O)c1noc(-c2cc(Cl)c([O-])cc2[O-])c1NC(=O)C(C)(C)C ZINC000073222901 222269102 /nfs/dbraw/zinc/26/91/02/222269102.db2.gz NRDHRUUAIBGJLZ-UHFFFAOYSA-N -2 3 381.816 3.141 1 0 GGAFHL CC(C)Cc1cc(-c2oc3cc([O-])cc(OCCO)c3c(=O)c2O)ccc1[O-] ZINC000085569471 291124677 /nfs/dbraw/zinc/12/46/77/291124677.db2.gz JOONRNNIBRATNC-UHFFFAOYSA-N -2 3 386.400 3.146 1 0 biogenic,in-vitro GGAFHL CCc1c([O-])c(OC)c(OCCCO)c2c(=O)cc(-c3ccc([O-])cc3)oc12 ZINC000085633021 291126977 /nfs/dbraw/zinc/12/69/77/291126977.db2.gz BNCQHTCEXWJREI-UHFFFAOYSA-N -2 3 386.400 3.203 1 0 biogenic,in-vitro GGAFHL [NH3+][C@@H](Cc1cc(CP(=O)([O-])[O-])cc(-c2ccc3ccccc3c2)c1)C(=O)[O-] ZINC000001542006 209331931 /nfs/dbraw/zinc/33/19/31/209331931.db2.gz GOPXMKDIVJBBQF-IBGZPJMESA-N -2 3 385.356 3.139 1 0 investigational GGAFHL Cc1c(F)cccc1NC(=O)c1cc(=O)c2cccc([N-]S(C)(=O)=O)c2[n-]1 ZINC000095590267 211279845 /nfs/dbraw/zinc/27/98/45/211279845.db2.gz VHHSYHKBEDYOKU-UHFFFAOYSA-N -2 3 389.408 3.012 1 0 GGAFHL O=c1cc(-c2ccc(I)cc2)oc2cc([O-])cc([O-])c12 ZINC000072181729 211082061 /nfs/dbraw/zinc/08/20/61/211082061.db2.gz NAMLIVNJQKOMQA-UHFFFAOYSA-N -2 3 380.137 3.476 1 0 GGAFHL O=C(c1cccc([O-])c1)n1c2ccccc2nc1-c1ccc(S(=O)(=O)[O-])cc1 ZINC000066251424 211001695 /nfs/dbraw/zinc/00/16/95/211001695.db2.gz MEIOLQXBSUOMOD-UHFFFAOYSA-N -2 3 394.408 3.344 1 0 GGAFHL Cc1nn(-c2ccccc2)c2nc(CNc3ccc(C(=O)[O-])cc3)[n-]c(=O)c12 ZINC000653821715 1138369757 /nfs/dbraw/zinc/36/97/57/1138369757.db2.gz XQKYJDYADZREHN-UHFFFAOYSA-N -2 3 375.388 3.140 1 0 GGAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-] ZINC000013742382 221286939 /nfs/dbraw/zinc/28/69/39/221286939.db2.gz WNJLAHFABBCSSD-PKZBUFLYSA-N -3 3 387.413 3.153 1 0 GGAFHL Cc1ccc(-c2ccc(CCC[C@@H](P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1 ZINC000013746360 221287052 /nfs/dbraw/zinc/28/70/52/221287052.db2.gz VZDJYSNFOJHTJU-KRWDZBQOSA-N -3 3 384.390 3.376 1 0 GGAFHL CS(=O)(=O)[N-]c1cccc2c(=O)cc(C(=O)Nc3ccccc3Cl)[n-]c12 ZINC000095590006 222357553 /nfs/dbraw/zinc/35/75/53/222357553.db2.gz QVMYYPQUSVVFPS-UHFFFAOYSA-N -2 3 391.836 3.218 1 0 GGAFHL O=C(c1cc(Cl)c([O-])cc1[O-])N1Cc2ccccc2[C@@H]1C(=O)N1CCCC1 ZINC000045317010 205094978 /nfs/dbraw/zinc/09/49/78/205094978.db2.gz OMUNXMLDEXCDQI-GOSISDBHSA-N -2 3 386.835 3.071 1 0 GGAFHL O=P([O-])([O-])[C@H](CCCc1cccc(Nc2ccccc2)c1)S(=O)(=O)[O-] ZINC000040898513 205074497 /nfs/dbraw/zinc/07/44/97/205074497.db2.gz CSBMAVBLBVKTJH-INIZCTEOSA-N -3 3 385.378 3.145 1 0 GGAFHL COc1cc2c(cc1OC)C(=O)C[C@@H]([N-]C(=O)C(F)(F)F)c1cc([O-])ccc1-2 ZINC000084615007 205395709 /nfs/dbraw/zinc/39/57/09/205395709.db2.gz IPTWJNDTHYBOBW-CQSZACIVSA-N -2 3 395.333 3.382 1 0 GGAFHL CCCc1[nH]nc(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013833920 210093902 /nfs/dbraw/zinc/09/39/02/210093902.db2.gz OLOABKFMZDBKIK-UHFFFAOYSA-N -2 3 388.431 3.498 1 0 GGAFHL CCCc1[nH]nc(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013833920 210093906 /nfs/dbraw/zinc/09/39/06/210093906.db2.gz OLOABKFMZDBKIK-UHFFFAOYSA-N -2 3 388.431 3.498 1 0 GGAFHL COc1c(Br)c2c(c([O-])c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2 ZINC000013759736 210087899 /nfs/dbraw/zinc/08/78/99/210087899.db2.gz HDTARZBAAGTXFM-FPYGCLRLSA-N -2 3 385.210 3.187 1 0 GGAFHL O=P([O-])([O-])[C@@H](CCCc1ccc(-c2ccccc2)cc1)[P@@](=O)([O-])CO ZINC000013742090 210088506 /nfs/dbraw/zinc/08/85/06/210088506.db2.gz UWJXVPCIZBZVJD-KRWDZBQOSA-N -3 3 384.305 3.400 1 0 GGAFHL CC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc(O)c(C(=O)[O-])c3)cc21 ZINC000004001826 209458892 /nfs/dbraw/zinc/45/88/92/209458892.db2.gz ZMGVJMAJHOSXOG-UHFFFAOYSA-N -2 3 389.385 3.148 3 0 GGAFHL Cc1ccc(F)cc1NC(=O)c1cc(=O)c2cccc([N-]S(C)(=O)=O)c2[n-]1 ZINC000095591956 211280451 /nfs/dbraw/zinc/28/04/51/211280451.db2.gz CIFOAITVGYCRLA-UHFFFAOYSA-N -2 3 389.408 3.012 1 0 GGAFHL CS(=O)(=O)[N-]c1cccc2c(=O)cc(C(=O)NC3CCCCCCC3)[n-]c12 ZINC000095587303 211280539 /nfs/dbraw/zinc/28/05/39/211280539.db2.gz LNFQVOOEFSOUIR-UHFFFAOYSA-N -2 3 391.493 3.155 1 0 GGAFHL Cc1cc(F)ccc1NC(=O)c1cc(=O)c2cccc([N-]S(C)(=O)=O)c2[n-]1 ZINC000095588012 211279893 /nfs/dbraw/zinc/27/98/93/211279893.db2.gz ZTKJDTUFILTDQB-UHFFFAOYSA-N -2 3 389.408 3.012 1 0 GGAFHL COc1cc2c(cc1OC)C(=O)C[C@H]([N-]C(=O)C(F)(F)F)c1cc([O-])ccc1-2 ZINC000084615000 211170488 /nfs/dbraw/zinc/17/04/88/211170488.db2.gz IPTWJNDTHYBOBW-AWEZNQCLSA-N -2 3 395.333 3.382 1 0 GGAFHL CC(C)c1cc([S@@](=O)c2c(Cl)cc(CC(=O)[O-])cc2Cl)n[n-]c1=O ZINC000034842581 210668125 /nfs/dbraw/zinc/66/81/25/210668125.db2.gz YNXHQQAZZSIQKZ-DEOSSOPVSA-N -2 3 389.260 3.406 1 0 GGAFHL COC(=O)c1ccc(C(=O)c2ccc3c(c2[O-])C(=O)c2c([O-])cccc2C3)cc1 ZINC000013490533 221270062 /nfs/dbraw/zinc/27/00/62/221270062.db2.gz XCJIWWFRCQOJJD-UHFFFAOYSA-N -2 3 388.375 3.251 1 0 GGAFHL CCn1nc(C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013760989 221288490 /nfs/dbraw/zinc/28/84/90/221288490.db2.gz YYSAJXTWKLVDNO-UHFFFAOYSA-N -2 3 388.431 3.348 1 0 GGAFHL CCn1nc(C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013760989 221288493 /nfs/dbraw/zinc/28/84/93/221288493.db2.gz YYSAJXTWKLVDNO-UHFFFAOYSA-N -2 3 388.431 3.348 1 0 GGAFHL