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=C2\c3sccc3C(=O)c3ccccc32)c([O-])c1 ZINC000035080140 213006401 /nfs/dbraw/zinc/00/64/01/213006401.db2.gz OBHLGTMGSBIFCJ-YVLHZVERSA-N -1 3 334.396 4.596 1 0 EJAFHM [O-]c1ccc([C@@H]2Nc3ccccc3-c3ccnc4[nH]cc2c43)cc1F ZINC000045337206 581098915 /nfs/dbraw/zinc/09/89/15/581098915.db2.gz XZBDMMYLOSUXDO-IBGZPJMESA-N -1 3 331.350 4.590 1 0 EJAFHM CC(C)CCOc1ccc(-c2cnc(N)nc2-c2ccccc2[O-])cc1 ZINC000040394044 213296530 /nfs/dbraw/zinc/29/65/30/213296530.db2.gz GDCMOOYMLKCFIC-UHFFFAOYSA-N -1 3 349.434 4.523 1 0 EJAFHM COc1cc([O-])c2c(c1CC=C(C)C)O[C@H](c1ccccc1)CC2=O ZINC000005158940 560200982 /nfs/dbraw/zinc/20/09/82/560200982.db2.gz NISHDQWTPMJBJI-SFHVURJKSA-N -1 3 338.403 4.616 1 0 biogenic,in-vitro EJAFHM [O-]c1ccc(C2=Nc3ccccc3O[C@H](c3ccc(O)cc3)C2)cc1 ZINC000102032770 219181461 /nfs/dbraw/zinc/18/14/61/219181461.db2.gz JFUXDTBOWOJIII-NRFANRHFSA-N -1 3 331.371 4.742 1 0 EJAFHM COc1cc(/C=C\c2cc3sccc3c([O-])c2)cc(OC)c1OC ZINC000038343006 213207865 /nfs/dbraw/zinc/20/78/65/213207865.db2.gz PEXHXKNLHNMUNN-PLNGDYQASA-N -1 3 342.416 4.803 1 0 EJAFHM [O-]c1ccc([C@H]2Nc3ccccc3-c3ccnc4[nH]cc2c43)cc1F ZINC000045337208 581098951 /nfs/dbraw/zinc/09/89/51/581098951.db2.gz XZBDMMYLOSUXDO-LJQANCHMSA-N -1 3 331.350 4.590 1 0 EJAFHM O=C([N-]c1oc(-c2ccccc2)nc1-c1ccccc1)C(F)(F)F ZINC000040587687 213355577 /nfs/dbraw/zinc/35/55/77/213355577.db2.gz QRQPYHYCXCZYQX-UHFFFAOYSA-N -1 3 332.281 4.509 1 0 EJAFHM C[C@]12CC[C@@H]3c4cc(Cl)c([O-])cc4CC[C@H]3[C@@H]1CC[C@@H](F)C2=O ZINC000035941855 213052633 /nfs/dbraw/zinc/05/26/33/213052633.db2.gz GZRXGNUTMBHTLP-KJJMCEAESA-N -1 3 336.834 4.809 1 0 EJAFHM CC(C)=CCc1cc(-c2cc3cc4c(cc3o2)OCO4)c([O-])cc1O ZINC000015115154 560228511 /nfs/dbraw/zinc/22/85/11/560228511.db2.gz SOYHFIGRYCLZKD-UHFFFAOYSA-N -1 3 338.359 4.748 1 0 in-vitro EJAFHM S=c1nnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)[n-]1 ZINC000079043898 217180957 /nfs/dbraw/zinc/18/09/57/217180957.db2.gz LKNWZOVLHNNXIK-UHFFFAOYSA-N -1 3 334.231 4.801 1 0 EJAFHM Oc1ccc2c(c1)Oc1[n-]c(=S)[nH]c(=S)c1[C@H]2c1ccccc1 ZINC000103290833 219285149 /nfs/dbraw/zinc/28/51/49/219285149.db2.gz GCINPRREPDZSGF-ZDUSSCGKSA-N -1 3 340.429 4.793 1 0 EJAFHM COc1c([O-])c(C(C)C)c(O)c2c1[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O ZINC000014774474 211762825 /nfs/dbraw/zinc/76/28/25/211762825.db2.gz DTHWSUAQUGVGLC-ZSEKCTLFSA-N -1 3 346.467 4.900 1 0 EJAFHM CC(=O)Nc1oc(-c2cc3ccccc3cc2[O-])nc1-c1ccccc1 ZINC000000024456 581095673 /nfs/dbraw/zinc/09/56/73/581095673.db2.gz RLYVBHARZJDPAR-UHFFFAOYSA-N -1 3 344.370 4.826 1 0 EJAFHM COc1cc([O-])ccc1C1=Cc2ccc3c(c2OC1)C=CC(C)(C)O3 ZINC000015203509 291013032 /nfs/dbraw/zinc/01/30/32/291013032.db2.gz XUIBQVKBXKPTJX-UHFFFAOYSA-N -1 3 336.387 4.518 1 0 biogenic,in-vitro EJAFHM COc1cc(O)ccc1C1=Cc2ccc([O-])c(CC=C(C)C)c2OC1 ZINC000014819470 291013039 /nfs/dbraw/zinc/01/30/39/291013039.db2.gz VRTQHEPVVCLRMQ-UHFFFAOYSA-N -1 3 338.403 4.548 1 0 biogenic,in-vitro EJAFHM CCCCCC[C@@H]1C(=O)c2c([O-])c3c(O)cc(O)cc3cc2C[C@H]1C ZINC000028363703 202170007 /nfs/dbraw/zinc/17/00/07/202170007.db2.gz GSIHILDRGWUULW-WBMJQRKESA-N -1 3 342.435 4.918 1 0 EJAFHM Cc1ccc2[nH]c(-c3cc(Cc4ccccc4)ccc3[O-])cc(=O)c2c1 ZINC000040833887 213391284 /nfs/dbraw/zinc/39/12/84/213391284.db2.gz ZTLOBJCILUZKRV-UHFFFAOYSA-N -1 3 341.410 4.800 1 0 EJAFHM CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)[N-]OC ZINC000029563622 202189812 /nfs/dbraw/zinc/18/98/12/202189812.db2.gz DEHCOVPAEXDTJB-YJSMBUJGSA-N -1 3 349.515 4.781 1 0 EJAFHM Clc1ccc(CSc2nnc(-c3nc4ccccc4[n-]3)o2)cc1 ZINC000098085359 219081184 /nfs/dbraw/zinc/08/11/84/219081184.db2.gz RWTIDNWELQWWSF-UHFFFAOYSA-N -1 3 342.811 4.559 1 0 EJAFHM [O-]c1ccc(C2=Nc3ccccc3O[C@@H](c3ccc(O)cc3)C2)cc1 ZINC000102032765 204031206 /nfs/dbraw/zinc/03/12/06/204031206.db2.gz JFUXDTBOWOJIII-OAQYLSRUSA-N -1 3 331.371 4.742 1 0 EJAFHM COc1cc(/C=C\c2cc3sccc3c([O-])c2)cc2c1OCO2 ZINC000040866814 213394480 /nfs/dbraw/zinc/39/44/80/213394480.db2.gz NCFLKWNDPPVQKH-IHWYPQMZSA-N -1 3 326.373 4.515 1 0 EJAFHM Cc1cccc(C)c1Nc1c(-c2ccc(O)cc2[O-])nc2ccccn21 ZINC000072124918 216016227 /nfs/dbraw/zinc/01/62/27/216016227.db2.gz YXVFJWWQKGADLA-UHFFFAOYSA-N -1 3 345.402 4.773 1 0 EJAFHM [O-]c1ccc(CNc2ccc(C(F)(F)F)cc2F)c2cccnc12 ZINC000036381411 202323791 /nfs/dbraw/zinc/32/37/91/202323791.db2.gz AYMCOCULSANHRE-UHFFFAOYSA-N -1 3 336.288 4.710 3 0 EJAFHM Oc1ccc2c(c1)Oc1[n-]c(=S)[nH]c(=S)c1[C@@H]2c1ccccc1 ZINC000103290831 204072646 /nfs/dbraw/zinc/07/26/46/204072646.db2.gz GCINPRREPDZSGF-CYBMUJFWSA-N -1 3 340.429 4.793 1 0 EJAFHM COc1cc(/C(F)=C\c2cc3occc3c([O-])c2)cc(OC)c1OC ZINC000040874534 213395812 /nfs/dbraw/zinc/39/58/12/213395812.db2.gz QYVMLNBWOIWQDQ-MKMNVTDBSA-N -1 3 344.338 4.632 1 0 EJAFHM O=C1c2c([O-])cccc2C(CCCc2ccccc2)c2cccc(O)c21 ZINC000026958515 202150722 /nfs/dbraw/zinc/15/07/22/202150722.db2.gz XRTZAPCKGUMDPU-UHFFFAOYSA-N -1 3 344.410 4.797 1 0 EJAFHM O=C1c2c([O-])cccc2C(=CCCc2ccccc2)c2cccc(O)c21 ZINC000000019539 201423933 /nfs/dbraw/zinc/42/39/33/201423933.db2.gz MTGASNJOVYOTIC-UHFFFAOYSA-N -1 3 342.394 4.707 1 0 EJAFHM O=C1C=C([O-])CC(c2cc(-c3ccccc3)cc(C(F)(F)F)c2)C1 ZINC000102924081 219241647 /nfs/dbraw/zinc/24/16/47/219241647.db2.gz PGJDLYXZBXXPPR-UHFFFAOYSA-N -1 3 332.321 4.778 1 0 EJAFHM COc1cc2c(oc3c2[C@@]2(C)CCCC(C)(C)[C@@H]2CC3)c(C=O)c1[O-] ZINC000066251293 215026505 /nfs/dbraw/zinc/02/65/05/215026505.db2.gz UNOCIOJGYNKLOV-KKSFZXQISA-N -1 3 342.435 4.990 1 0 EJAFHM Cc1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccccc2[O-])n1 ZINC000040401347 213298066 /nfs/dbraw/zinc/29/80/66/213298066.db2.gz FNLLYUFAYJQXCE-UHFFFAOYSA-N -1 3 330.309 4.843 1 0 EJAFHM FC(F)(F)c1cccc(Nc2nc3[n-]ncc3c(=S)s2)c1 ZINC000036375046 213092039 /nfs/dbraw/zinc/09/20/39/213092039.db2.gz DFRGBNARIKHBBH-UHFFFAOYSA-N -1 3 328.344 4.511 1 0 EJAFHM FC(F)(F)c1cccc(Nc2nc3n[n-]cc3c(=S)s2)c1 ZINC000036375046 213092040 /nfs/dbraw/zinc/09/20/40/213092040.db2.gz DFRGBNARIKHBBH-UHFFFAOYSA-N -1 3 328.344 4.511 1 0 EJAFHM O=C([N-]c1sc(-c2ccccc2)nc1-c1ccccc1)C(F)(F)F ZINC000035965997 213053301 /nfs/dbraw/zinc/05/33/01/213053301.db2.gz IIFWRVPGNJBBAB-UHFFFAOYSA-N -1 3 348.349 4.978 1 0 EJAFHM CC(C)=CCC[C@]1(C)CCc2c([O-])cc(O)c(C(=O)C(C)C)c2O1 ZINC000013463022 201056553 /nfs/dbraw/zinc/05/65/53/201056553.db2.gz YVSXEXZLBOZKPE-HXUWFJFHSA-N -1 3 332.440 4.767 1 0 EJAFHM COc1cc(/C=C/c2cc3sccc3c([O-])c2)cc(OC)c1OC ZINC000040879183 202658433 /nfs/dbraw/zinc/65/84/33/202658433.db2.gz PEXHXKNLHNMUNN-SNAWJCMRSA-N -1 3 342.416 4.803 1 0 EJAFHM CC(C)(C)c1ccc(-c2nnc(-c3ccc(O)cc3[O-])s2)cc1 ZINC000028712179 202175088 /nfs/dbraw/zinc/17/50/88/202175088.db2.gz JSZAPNHWKKZQJR-UHFFFAOYSA-N -1 3 326.421 4.581 1 0 EJAFHM O=C1[N-]C(=O)c2c1c1c(c3sc4ccccc4c32)Cc2ccccc2-1 ZINC000035242293 202293187 /nfs/dbraw/zinc/29/31/87/202293187.db2.gz VHADLUAWNCNLRG-UHFFFAOYSA-N -1 3 341.391 4.509 1 0 EJAFHM