smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1nc(SC(=Cc2ccc3c(c2)OCCO3)C(=O)[O-])n[n-]1 ZINC000007342485 462731637 /nfs/dbraw/zinc/73/16/37/462731637.db2.gz OMJAKAVEEDUKGS-WQLSENKSSA-N -2 3 333.369 2.356 40 0 EEABHL O=C([O-])Cc1cnc(COc2c(Cl)cccc2Cl)[n-]c1=O ZINC000217386030 241246987 /nfs/dbraw/zinc/24/69/87/241246987.db2.gz LDWPIJJFBMPNOT-UHFFFAOYSA-N -2 3 329.139 2.283 40 0 EEABHL O=C([O-])[C@H](CC(=O)Nc1cc(Cl)ccc1[O-])NCc1ccco1 ZINC000004939785 462641130 /nfs/dbraw/zinc/64/11/30/462641130.db2.gz ALRVPBYRVYBAKF-LBPRGKRZSA-N -2 3 338.747 2.210 40 0 EEABHL CCCCN(C)C(=O)CSc1nc([O-])c(CCC(C)C)c(=O)[n-]1 ZINC000008964384 462797220 /nfs/dbraw/zinc/79/72/20/462797220.db2.gz SAEZEVULDCBPNQ-UHFFFAOYSA-N -2 3 341.477 2.415 40 0 EEABHL O=C([O-])[C@@H](Cc1ccccc1)N[C@@H](c1ccccc1)P(=O)([O-])[O-] ZINC000001590377 304094611 /nfs/dbraw/zinc/09/46/11/304094611.db2.gz JKQYVBBZWUUJSR-HUUCEWRRSA-N -3 3 335.296 2.148 40 0 EEABHL O=C(Nc1ncccc1[O-])c1c([O-])c2c(n(C3CC3)c1=O)CCCC2 ZINC000006444522 462686941 /nfs/dbraw/zinc/68/69/41/462686941.db2.gz SPBYNNRZAZJIED-UHFFFAOYSA-N -2 3 341.367 2.121 40 0 EEABHL Cc1ccc(C(=O)N2CCC([C@@H]3OCC[C@H]3C(=O)[O-])CC2)c([O-])c1 ZINC000263169352 245349465 /nfs/dbraw/zinc/34/94/65/245349465.db2.gz KKYBLXFVVKHBAG-ZBFHGGJFSA-N -2 3 333.384 2.043 40 0 EEABHL CCCCc1c([O-])nc(SCC(=O)N(C)CCCC)[n-]c1=O ZINC000013453758 462893066 /nfs/dbraw/zinc/89/30/66/462893066.db2.gz ZFPUQGQFNDMUNC-UHFFFAOYSA-N -2 3 327.450 2.169 40 0 EEABHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2C)cc1 ZINC000014097266 462910018 /nfs/dbraw/zinc/91/00/18/462910018.db2.gz BOAKNJSASKKSKH-UHFFFAOYSA-N -2 3 348.380 2.452 40 0 EEABHL CCc1nc(SC(=Cc2ccc(OCC#N)cc2)C(=O)[O-])n[n-]1 ZINC000007342562 462731055 /nfs/dbraw/zinc/73/10/55/462731055.db2.gz HYNMCSAGADGKRW-XFXZXTDPSA-N -2 3 330.369 2.487 40 0 EEABHL CC(C)c1c([O-])nc(SCC(=O)Nc2ccc(F)cc2)[n-]c1=O ZINC000013453723 462893081 /nfs/dbraw/zinc/89/30/81/462893081.db2.gz QLCKTZPTXMUXCK-UHFFFAOYSA-N -2 3 337.376 2.469 40 0 EEABHL CCc1nc(SC(=Cc2ccc(OCC(=O)[O-])cc2)C(=O)[O-])n[n-]1 ZINC000007342517 462731461 /nfs/dbraw/zinc/73/14/61/462731461.db2.gz YBNMXMDKHSVVNW-XFFZJAGNSA-N -3 3 349.368 2.048 40 0 EEABHL CCCc1nc(SC(C(=O)[O-])=C2C(=O)Nc3ccccc32)n[n-]1 ZINC000007342378 462731686 /nfs/dbraw/zinc/73/16/86/462731686.db2.gz KUABVVPPZVYSKL-VAWYXSNFSA-N -2 3 330.369 2.297 40 0 EEABHL O=C1[N-]C(=O)c2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)ccc21 ZINC000226860432 242117895 /nfs/dbraw/zinc/11/78/95/242117895.db2.gz OYNPXAXKADOHBY-UHFFFAOYSA-N -2 3 336.756 2.024 40 0 EEABHL COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c([O-])cc(C)cc1[O-] ZINC000014761004 462932660 /nfs/dbraw/zinc/93/26/60/462932660.db2.gz YLCJNMGKCHGJRF-UHFFFAOYSA-N -2 3 346.335 2.441 40 0 biogenic,in-vitro EEABHL Cc1ccc(S(=O)(=O)[N-]C[C@@H](CCC(=O)[O-])C(F)(F)F)s1 ZINC000016769906 462989703 /nfs/dbraw/zinc/98/97/03/462989703.db2.gz VYIBZQQNVJAXPS-MRVPVSSYSA-N -2 3 345.364 2.378 40 0 EEABHL COC(=O)c1ccc(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)cc1 ZINC000390835365 467414687 /nfs/dbraw/zinc/41/46/87/467414687.db2.gz LWUXXFCOGHUGBQ-UHFFFAOYSA-N -2 3 325.317 2.119 40 0 EEABHL Cc1nc(Cc2ccc(Br)cc2)[n-]c(=O)c1CC(=O)[O-] ZINC000041084628 463465432 /nfs/dbraw/zinc/46/54/32/463465432.db2.gz CUVLFRVBSSQURE-UHFFFAOYSA-N -2 3 337.173 2.059 40 0 EEABHL O=C([O-])[C@H](Cc1ccccc1)N[C@@H](c1ccccc1)P(=O)([O-])[O-] ZINC000001590376 304171944 /nfs/dbraw/zinc/17/19/44/304171944.db2.gz JKQYVBBZWUUJSR-LSDHHAIUSA-N -3 3 335.296 2.148 40 0 EEABHL CC(C)c1c([O-])nc(SCC(=O)Nc2ccccc2F)[n-]c1=O ZINC000008573175 462789253 /nfs/dbraw/zinc/78/92/53/462789253.db2.gz HUPMDCGKEICIIJ-UHFFFAOYSA-N -2 3 337.376 2.469 40 0 EEABHL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000013026847 462883767 /nfs/dbraw/zinc/88/37/67/462883767.db2.gz VZVYITPARWXTPH-UHFFFAOYSA-N -3 3 335.337 2.192 40 0 EEABHL O=C([O-])[C@@H](CC(=O)Nc1cc(Cl)ccc1[O-])NCc1ccco1 ZINC000004939787 210330916 /nfs/dbraw/zinc/33/09/16/210330916.db2.gz ALRVPBYRVYBAKF-GFCCVEGCSA-N -2 3 338.747 2.210 40 0 EEABHL CCCCNC(=O)CSc1nc([O-])c(CCC(C)C)c(=O)[n-]1 ZINC000008964383 211024464 /nfs/dbraw/zinc/02/44/64/211024464.db2.gz SRBKICUOJMVGGW-UHFFFAOYSA-N -2 3 327.450 2.073 40 0 EEABHL COc1cc(Cl)c([O-])cc1[N-]S(=O)(=O)c1c(C)noc1C ZINC000032610330 1352382682 /nfs/dbraw/zinc/38/26/82/1352382682.db2.gz MMADWEASKMJNKZ-UHFFFAOYSA-N -2 3 332.765 2.460 40 0 EEABHL O=C1[N-]C(=O)C(=Cc2ccc([O-])c(I)c2)S1 ZINC000115662881 462723996 /nfs/dbraw/zinc/72/39/96/462723996.db2.gz ZBXUCDXDINMYLH-XBXARRHUSA-N -2 3 347.133 2.321 40 0 EEABHL CCCCc1c([O-])nc(SCC(=O)NC2CCCCC2)[n-]c1=O ZINC000013453752 462893429 /nfs/dbraw/zinc/89/34/29/462893429.db2.gz SUUNOUMKOGOGNW-UHFFFAOYSA-N -2 3 339.461 2.359 40 0 EEABHL O=C(CSc1nc([O-])cc(=O)[n-]1)Nc1ccc2ccccc2c1 ZINC000058867724 463628686 /nfs/dbraw/zinc/62/86/86/463628686.db2.gz JXWVOLBVYMKPGG-UHFFFAOYSA-N -2 3 327.365 2.360 40 0 EEABHL CCc1ccc(S(=O)(=O)[N-]c2ccc3n[nH]nc3c2)cc1C(=O)[O-] ZINC000390835696 467414910 /nfs/dbraw/zinc/41/49/10/467414910.db2.gz VGGREXPDZBLVRT-UHFFFAOYSA-N -2 3 346.368 2.019 40 0 EEABHL CCc1ccc(S(=O)(=O)[N-]c2ccc3[nH]nnc3c2)cc1C(=O)[O-] ZINC000390835696 467414911 /nfs/dbraw/zinc/41/49/11/467414911.db2.gz VGGREXPDZBLVRT-UHFFFAOYSA-N -2 3 346.368 2.019 40 0 EEABHL O=C([O-])CCc1cnc(COc2ccc(F)cc2Cl)[n-]c1=O ZINC000223445915 539658289 /nfs/dbraw/zinc/65/82/89/539658289.db2.gz VXQAYJDRJIUFQO-UHFFFAOYSA-N -2 3 326.711 2.159 40 0 EEABHL CCN(CC)C(=O)CSc1nc([O-])c(C2CCCCC2)c(=O)[n-]1 ZINC000013453897 462893100 /nfs/dbraw/zinc/89/31/00/462893100.db2.gz UMFXQKPXZDKKEX-UHFFFAOYSA-N -2 3 339.461 2.484 40 0 EEABHL O=C([O-])CCc1cnc(COc2cccc(C(F)(F)F)c2)[n-]c1=O ZINC000223443281 539658174 /nfs/dbraw/zinc/65/81/74/539658174.db2.gz AHIVTGCERCJHIP-UHFFFAOYSA-N -2 3 342.273 2.385 40 0 EEABHL CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000408701824 238297617 /nfs/dbraw/zinc/29/76/17/238297617.db2.gz GNJMRNVRMYVAEH-UHFFFAOYSA-N -2 3 348.380 2.399 40 0 EEABHL CCCc1c([O-])nc(SCC(=O)N[C@@H](C)c2ccccc2)[n-]c1=O ZINC000013453679 462893185 /nfs/dbraw/zinc/89/31/85/462893185.db2.gz MQXNZABLAXLMOT-NSHDSACASA-N -2 3 347.440 2.398 40 0 EEABHL Cc1cc(=O)[n-]c(-n2[n-]c(=O)c3ccc(-c4ccccc4)cc3c2=O)n1 ZINC000016284002 462973273 /nfs/dbraw/zinc/97/32/73/462973273.db2.gz LQWBVJFNQGZWQO-UHFFFAOYSA-N -2 3 346.346 2.150 40 0 EEABHL Cc1cc(=O)[n-]c(-n2[n-]c(=O)c3cc(-c4ccccc4)ccc3c2=O)n1 ZINC000016284005 462973305 /nfs/dbraw/zinc/97/33/05/462973305.db2.gz PJUZCAGVHHYECO-UHFFFAOYSA-N -2 3 346.346 2.150 40 0 EEABHL O=C(CSc1nc([O-])cc(=O)[n-]1)Nc1cccc2ccccc21 ZINC000013881359 462905408 /nfs/dbraw/zinc/90/54/08/462905408.db2.gz FBYVPPZJVMLECV-UHFFFAOYSA-N -2 3 327.365 2.360 40 0 EEABHL CCOC(=O)c1ccc([N-]S(=O)(=O)CCC(C)(F)F)c([O-])c1 ZINC000585141631 468992195 /nfs/dbraw/zinc/99/21/95/468992195.db2.gz YDWBNVYNVLNQEF-UHFFFAOYSA-N -2 3 337.344 2.356 40 0 EEABHL CC[C@H](Sc1n[n-]c(Cc2ccc(OC)c(OC)c2)n1)C(=O)[O-] ZINC000224976369 464153000 /nfs/dbraw/zinc/15/30/00/464153000.db2.gz BCIQDHUZBUZOCY-LBPRGKRZSA-N -2 3 337.401 2.368 40 0 EEABHL O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]Nc2ccccc2)c1 ZINC000226860970 242118417 /nfs/dbraw/zinc/11/84/17/242118417.db2.gz RWCWPKQZKKXHJI-UHFFFAOYSA-N -2 3 326.761 2.344 40 0 EEABHL O=C([O-])[C@H](Cc1ccccc1)N[C@H](c1ccccc1)P(=O)([O-])[O-] ZINC000001590378 304171890 /nfs/dbraw/zinc/17/18/90/304171890.db2.gz JKQYVBBZWUUJSR-GJZGRUSLSA-N -3 3 335.296 2.148 40 0 EEABHL CC[C@@H](Sc1n[n-]c(Cc2ccc(OC)c(OC)c2)n1)C(=O)[O-] ZINC000224976327 464152754 /nfs/dbraw/zinc/15/27/54/464152754.db2.gz BCIQDHUZBUZOCY-GFCCVEGCSA-N -2 3 337.401 2.368 40 0 EEABHL CC(C)[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)[O-] ZINC000003119235 280328900 /nfs/dbraw/zinc/32/89/00/280328900.db2.gz UNQMCLCHQVFYMU-JTQLQIEISA-N -2 3 326.201 2.381 40 0 EEABHL O=C([O-])COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCC3)cc1 ZINC000047906706 462834670 /nfs/dbraw/zinc/83/46/70/462834670.db2.gz FLBBWAFJBBNEEV-UHFFFAOYSA-N -2 3 347.392 2.440 40 0 EEABHL CCCc1c([O-])nc(SCC(=O)N[C@H](C)c2ccccc2)[n-]c1=O ZINC000013453684 462892454 /nfs/dbraw/zinc/89/24/54/462892454.db2.gz MQXNZABLAXLMOT-LLVKDONJSA-N -2 3 347.440 2.398 40 0 EEABHL O=C([O-])c1ccc([N-]S(=O)(=O)C[C@H]2CCCCO2)cc1Cl ZINC000265928414 464737720 /nfs/dbraw/zinc/73/77/20/464737720.db2.gz RFDHDHVPDHXPHO-SNVBAGLBSA-N -2 3 333.793 2.349 40 0 EEABHL O=C([O-])[C@@H](Cc1ccccc1)N[C@H](c1ccccc1)P(=O)([O-])[O-] ZINC000001590379 304094616 /nfs/dbraw/zinc/09/46/16/304094616.db2.gz JKQYVBBZWUUJSR-CABCVRRESA-N -3 3 335.296 2.148 40 0 EEABHL Cc1nc(COc2ccc(F)c(Cl)c2)[n-]c(=O)c1CC(=O)[O-] ZINC000217393756 241246721 /nfs/dbraw/zinc/24/67/21/241246721.db2.gz RLYXIITZUMAFCH-UHFFFAOYSA-N -2 3 326.711 2.077 40 0 EEABHL Cc1ccc(C(=O)N2CCC([C@@H]3OCC[C@@H]3C(=O)[O-])CC2)c([O-])c1 ZINC000263169345 245349095 /nfs/dbraw/zinc/34/90/95/245349095.db2.gz KKYBLXFVVKHBAG-HOCLYGCPSA-N -2 3 333.384 2.043 40 0 EEABHL COc1ccc(NC(=O)CSc2nc([O-])c(C(C)C)c(=O)[n-]2)cc1 ZINC000013453728 462892837 /nfs/dbraw/zinc/89/28/37/462892837.db2.gz FQGHTCBYKHJNBD-UHFFFAOYSA-N -2 3 349.412 2.338 40 0 EEABHL Cc1ncc(S(=O)(=O)[N-][C@@H](CC(=O)[O-])c2ccccc2C)s1 ZINC000681568448 486276972 /nfs/dbraw/zinc/27/69/72/486276972.db2.gz UUUWFBJENFMBPL-LBPRGKRZSA-N -2 3 340.426 2.254 40 0 EEABHL CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)cc1 ZINC000013026625 278200236 /nfs/dbraw/zinc/20/02/36/278200236.db2.gz AKONFFKDPUFAQN-UHFFFAOYSA-N -2 3 348.380 2.452 40 0 EEABHL Cc1cc(C(=O)Nc2ccc(C(=O)[O-])cc2)ccc1[N-]S(C)(=O)=O ZINC000010333802 462817793 /nfs/dbraw/zinc/81/77/93/462817793.db2.gz FJUMYQWHHZNBHO-UHFFFAOYSA-N -2 3 348.380 2.317 40 0 EEABHL C[C@H](Cc1ccc([N-]S(=O)(=O)C[C@H]2CCCCO2)cc1)C(=O)[O-] ZINC000390833107 467414440 /nfs/dbraw/zinc/41/44/40/467414440.db2.gz CDXZUQSGICYASZ-IUODEOHRSA-N -2 3 341.429 2.261 40 0 EEABHL CC(=O)[N-]C(=O)c1cc(Br)cc(Br)c1[O-] ZINC000000545718 1349589540 /nfs/dbraw/zinc/58/95/40/1349589540.db2.gz WSBGTQMBTFESGQ-UHFFFAOYSA-N -2 3 336.967 2.194 40 0 EEABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc1 ZINC000028641217 463228093 /nfs/dbraw/zinc/22/80/93/463228093.db2.gz FNYFHJKMEZCGRD-UHFFFAOYSA-N -2 3 340.426 2.167 40 0 EEABHL CCc1nc(SC(=Cc2ccc(C(=O)OC)cc2)C(=O)[O-])n[n-]1 ZINC000213407719 464105060 /nfs/dbraw/zinc/10/50/60/464105060.db2.gz VRBYMLXMMRWVPF-FLIBITNWSA-N -2 3 333.369 2.372 40 0 EEABHL CCCc1[n-]c2nn(-c3nc(C)cc(C)n3)c([O-])c2c(=O)c1Cl ZINC000009926398 284098401 /nfs/dbraw/zinc/09/84/01/284098401.db2.gz DOMPDUZCKDNPGO-UHFFFAOYSA-N -2 3 333.779 2.020 40 0 EEABHL CCc1nc(SC(=Cc2cccc(OCC(=O)[O-])c2)C(=O)[O-])n[n-]1 ZINC000007342518 462730875 /nfs/dbraw/zinc/73/08/75/462730875.db2.gz OTAPLQVGGMLSGT-XFFZJAGNSA-N -3 3 349.368 2.048 40 0 EEABHL CCN(CC)C(=O)CSc1nc([O-])c(CCC(C)C)c(=O)[n-]1 ZINC000008964382 211024629 /nfs/dbraw/zinc/02/46/29/211024629.db2.gz CCSBSNRYBNTLCH-UHFFFAOYSA-N -2 3 327.450 2.025 40 0 EEABHL COC(=O)c1c(Br)c([O-])cc([O-])c1Br ZINC000003843452 462625630 /nfs/dbraw/zinc/62/56/30/462625630.db2.gz KWPAAHWPKTYGJD-UHFFFAOYSA-N -2 3 325.940 2.409 40 0 EEABHL O=C1[N-]C(=S)NC1=Cc1cc(Br)cc(Cl)c1[O-] ZINC000005344158 462656646 /nfs/dbraw/zinc/65/66/46/462656646.db2.gz BFPLXBKDTCQXSF-FARCUNLSSA-N -2 3 333.594 2.153 40 0 EEABHL O=C1[N-]C(=S)NC1=Cc1cc(Cl)cc(Br)c1[O-] ZINC000408718125 466681963 /nfs/dbraw/zinc/68/19/63/466681963.db2.gz KWYARPIRTIWIPU-FARCUNLSSA-N -2 3 333.594 2.153 40 0 EEABHL Cc1noc([C@@H](C)[N-]S(=O)(=O)c2ccc(Cl)cc2)c1C(=O)[O-] ZINC000096297056 463234217 /nfs/dbraw/zinc/23/42/17/463234217.db2.gz SHXUKSGQRZUYMH-MRVPVSSYSA-N -2 3 344.776 2.374 40 0 biogenic,in-vitro EEABHL O=C([O-])CSc1nc(-c2cc(Br)ccc2[O-])n[nH]1 ZINC000408545663 466679933 /nfs/dbraw/zinc/67/99/33/466679933.db2.gz ZLZYCBHQNZOZFY-UHFFFAOYSA-N -2 3 330.163 2.117 40 0 EEABHL O=C([O-])CSc1n[nH]c(-c2cc(Br)ccc2[O-])n1 ZINC000408545663 466679935 /nfs/dbraw/zinc/67/99/35/466679935.db2.gz ZLZYCBHQNZOZFY-UHFFFAOYSA-N -2 3 330.163 2.117 40 0 EEABHL CCc1nc(SC(=Cc2cccc(OCC#N)c2)C(=O)[O-])n[n-]1 ZINC000007342554 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