smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(S(=O)(=O)Nc2nnc3cc(C(F)(F)F)cc(C)n32)c([S-])cc1Cl ZINC000001645168 562923626 /nfs/dbraw/zinc/92/36/26/562923626.db2.gz NKLLWQCNTWVCCV-UHFFFAOYSA-N -1 2 436.868 4.108 1 0 IIAFLM O=C([O-])CCn1c2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2c2c1CCCC2 ZINC000028121859 563051117 /nfs/dbraw/zinc/05/11/17/563051117.db2.gz SCTCMLVFKLHJCJ-UHFFFAOYSA-N -1 2 434.464 4.074 1 0 IIAFLM CNc1nc(NCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c2ccccc2[nH+]1 ZINC000084619245 563174569 /nfs/dbraw/zinc/17/45/69/563174569.db2.gz SCBYTKSKCHKPAG-UHFFFAOYSA-N -1 2 437.500 4.224 1 0 IIAFLM Cc1cc(CNC(=O)c2ccc(O[P@@](=O)([O-])O)cc2)ccc1OCC1CCCCC1 ZINC000026173152 563029432 /nfs/dbraw/zinc/02/94/32/563029432.db2.gz LSFLAWWWEPHFLB-UHFFFAOYSA-N -1 2 433.441 4.356 1 0 IIAFLM Cc1cc(CNC(=O)c2ccc(O[P@](=O)([O-])O)cc2)ccc1OCC1CCCCC1 ZINC000026173152 563029434 /nfs/dbraw/zinc/02/94/34/563029434.db2.gz LSFLAWWWEPHFLB-UHFFFAOYSA-N -1 2 433.441 4.356 1 0 IIAFLM Cc1ccc(S(=O)(=O)Nc2ccc(CNc3nc(N(C)C)[nH+]c4ccccc43)cc2)cc1 ZINC000084619240 563174561 /nfs/dbraw/zinc/17/45/61/563174561.db2.gz STHMNWOABBLGGQ-UHFFFAOYSA-N -1 2 447.564 4.417 1 0 IIAFLM CC(C)CCCc1cc(F)c(N)c2nc(-c3ccc([P@@](=O)([O-])O)o3)n(CC(C)C)c21 ZINC000045284252 563127973 /nfs/dbraw/zinc/12/79/73/563127973.db2.gz ZRYMFGMDAPPCLU-UHFFFAOYSA-N -1 2 437.452 4.455 1 0 IIAFLM CC(C)CCCc1cc(F)c(N)c2nc(-c3ccc([P@](=O)([O-])O)o3)n(CC(C)C)c21 ZINC000045284252 563127974 /nfs/dbraw/zinc/12/79/74/563127974.db2.gz ZRYMFGMDAPPCLU-UHFFFAOYSA-N -1 2 437.452 4.455 1 0 IIAFLM COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(C(=O)[O-])ccc4OC)c3o2)cc1 ZINC000013383432 291382916 /nfs/dbraw/zinc/38/29/16/291382916.db2.gz ZCKYJHDZQINADF-UHFFFAOYSA-N -1 2 434.400 4.254 1 0 biogenic,in-vitro IIAFLM COc1ccc(-c2cc(O)c3c(=O)cc(O)c(-c4cc(C(=O)[O-])ccc4OC)c-3o2)cc1 ZINC000013383432 291382918 /nfs/dbraw/zinc/38/29/18/291382918.db2.gz ZCKYJHDZQINADF-UHFFFAOYSA-N -1 2 434.400 4.254 1 0 biogenic,in-vitro IIAFLM CC(C)(C)c1ccc(Cn2c3cccc(N)c3nc2-c2ccc([P@@](=O)([O-])O)o2)cc1 ZINC000045325047 563131030 /nfs/dbraw/zinc/13/10/30/563131030.db2.gz OLNDXYXSLXJGLB-UHFFFAOYSA-N -1 2 425.425 4.027 1 0 IIAFLM CC(C)(C)c1ccc(Cn2c3cccc(N)c3nc2-c2ccc([P@](=O)([O-])O)o2)cc1 ZINC000045325047 563131031 /nfs/dbraw/zinc/13/10/31/563131031.db2.gz OLNDXYXSLXJGLB-UHFFFAOYSA-N -1 2 425.425 4.027 1 0 IIAFLM CC(C)Cn1c(-c2ccc([P@@](=O)([O-])O)o2)nc2c1c(-c1ccc(F)cc1)cc(F)c2N ZINC000045283917 563127976 /nfs/dbraw/zinc/12/79/76/563127976.db2.gz AMNQNFURSAYTTH-UHFFFAOYSA-N -1 2 447.378 4.283 1 0 IIAFLM CC(C)Cn1c(-c2ccc([P@](=O)([O-])O)o2)nc2c1c(-c1ccc(F)cc1)cc(F)c2N ZINC000045283917 563127977 /nfs/dbraw/zinc/12/79/77/563127977.db2.gz AMNQNFURSAYTTH-UHFFFAOYSA-N -1 2 447.378 4.283 1 0 IIAFLM O=[P@@]([O-])(O)C(F)(F)c1ccc(C[C@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000014953433 563015708 /nfs/dbraw/zinc/01/57/08/563015708.db2.gz ZCRYOGHINJUGNK-HXUWFJFHSA-N -1 2 429.363 4.490 1 0 IIAFLM O=[P@]([O-])(O)C(F)(F)c1ccc(C[C@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000014953433 563015709 /nfs/dbraw/zinc/01/57/09/563015709.db2.gz ZCRYOGHINJUGNK-HXUWFJFHSA-N -1 2 429.363 4.490 1 0 IIAFLM O=C([O-])c1cc2[nH]c(-c3ccc(OCc4ccccc4)cc3)c(CC3CCC3)c(=O)n2n1 ZINC000034820363 563088033 /nfs/dbraw/zinc/08/80/33/563088033.db2.gz TUQSMILFVUJULN-UHFFFAOYSA-N -1 2 429.476 4.309 1 0 IIAFLM Nc1cccc2c1nc(-c1ccc([P@@](=O)([O-])O)o1)n2Cc1ccc(-c2ccccc2)cc1 ZINC000045286266 563128248 /nfs/dbraw/zinc/12/82/48/563128248.db2.gz LLQDYJGVVIZDCK-UHFFFAOYSA-N -1 2 445.415 4.397 1 0 IIAFLM Nc1cccc2c1nc(-c1ccc([P@](=O)([O-])O)o1)n2Cc1ccc(-c2ccccc2)cc1 ZINC000045286266 563128249 /nfs/dbraw/zinc/12/82/49/563128249.db2.gz LLQDYJGVVIZDCK-UHFFFAOYSA-N -1 2 445.415 4.397 1 0 IIAFLM CCCC(=O)N(Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1)[C@H](C(=O)[O-])C(C)C ZINC000084596984 563174143 /nfs/dbraw/zinc/17/41/43/563174143.db2.gz SZMAETHEUHBGME-NRFANRHFSA-N -1 2 437.496 4.347 1 0 IIAFLM COc1ccc(/C=C\c2cc(Br)c(OC)c(OC)c2)cc1O[P@@](=O)([O-])O ZINC000034638385 563086718 /nfs/dbraw/zinc/08/67/18/563086718.db2.gz BAUSCMYWZGBDDU-PLNGDYQASA-N -1 2 445.202 4.117 1 0 IIAFLM COc1ccc(/C=C\c2cc(Br)c(OC)c(OC)c2)cc1O[P@](=O)([O-])O ZINC000034638385 563086720 /nfs/dbraw/zinc/08/67/20/563086720.db2.gz BAUSCMYWZGBDDU-PLNGDYQASA-N -1 2 445.202 4.117 1 0 IIAFLM O=[P@]([O-])(O)OCc1cc(Cl)ccc1-c1noc(-c2occc2Br)n1 ZINC000042966599 563116254 /nfs/dbraw/zinc/11/62/54/563116254.db2.gz UKGQKRWAXMLROZ-UHFFFAOYSA-N -1 2 435.554 4.022 1 0 IIAFLM O=[P@@]([O-])(O)OCc1cc(Cl)ccc1-c1noc(-c2occc2Br)n1 ZINC000042966599 563116253 /nfs/dbraw/zinc/11/62/53/563116253.db2.gz UKGQKRWAXMLROZ-UHFFFAOYSA-N -1 2 435.554 4.022 1 0 IIAFLM Cc1cc(S(=O)(=O)Nc2nc(Nc3ccc(Cl)cc3)nn2C)c([S-])cc1Cl ZINC000001645187 562923629 /nfs/dbraw/zinc/92/36/29/562923629.db2.gz FKUHOJKFNCKTKN-UHFFFAOYSA-N -1 2 444.369 4.263 1 0 IIAFLM COc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 ZINC000029559926 563082280 /nfs/dbraw/zinc/08/22/80/563082280.db2.gz YWPWTUFGPHTUPP-UHFFFAOYSA-N -1 2 442.431 4.214 1 0 IIAFLM CCCCc1[nH+]cc(CN(CC(=O)[O-])Cc2cccs2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000026477553 563032232 /nfs/dbraw/zinc/03/22/32/563032232.db2.gz RMILZCYRICPGJD-UHFFFAOYSA-N -1 2 441.553 4.121 1 0 IIAFLM CNc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[n-]2)cc1 ZINC000029559934 563082298 /nfs/dbraw/zinc/08/22/98/563082298.db2.gz WFJHFWZQMPSBNU-UHFFFAOYSA-N -1 2 441.447 4.247 1 0 IIAFLM O=C([O-])c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000028390263 563054353 /nfs/dbraw/zinc/05/43/53/563054353.db2.gz POQLKLBEPAFHSO-UHFFFAOYSA-N -1 2 428.413 4.328 1 0 IIAFLM O=C([O-])c1ccccc1C(=O)NCCOC(=S)Nc1ccc(Cl)c(Cl)c1Cl ZINC000040943201 563113575 /nfs/dbraw/zinc/11/35/75/563113575.db2.gz HSAHBSFCBZFIMI-UHFFFAOYSA-N -1 2 447.727 4.488 1 0 IIAFLM CC(C)Cn1c(-c2ccc([P@@](=O)([O-])O)o2)nc2c1c(CCC(C)(C)C)cc(F)c2N ZINC000045335281 563131290 /nfs/dbraw/zinc/13/12/90/563131290.db2.gz FKNDRSSCPBIISY-UHFFFAOYSA-N -1 2 437.452 4.455 1 0 IIAFLM CC(C)Cn1c(-c2ccc([P@](=O)([O-])O)o2)nc2c1c(CCC(C)(C)C)cc(F)c2N ZINC000045335281 563131291 /nfs/dbraw/zinc/13/12/91/563131291.db2.gz FKNDRSSCPBIISY-UHFFFAOYSA-N -1 2 437.452 4.455 1 0 IIAFLM CCCCc1[nH+]cc(CN(CC(=O)[O-])Cc2ccccc2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000026471580 563032116 /nfs/dbraw/zinc/03/21/16/563032116.db2.gz HAXZXSDIJBHNBI-UHFFFAOYSA-N -1 2 435.524 4.059 1 0 IIAFLM CC(C)Cn1c(-c2ccc([P@@](=O)([O-])O)o2)nc2c1c(-c1ccccc1)cc(F)c2N ZINC000045258259 563127495 /nfs/dbraw/zinc/12/74/95/563127495.db2.gz LXNILWSFMKYWNX-UHFFFAOYSA-N -1 2 429.388 4.144 1 0 IIAFLM CC(C)Cn1c(-c2ccc([P@](=O)([O-])O)o2)nc2c1c(-c1ccccc1)cc(F)c2N ZINC000045258259 563127496 /nfs/dbraw/zinc/12/74/96/563127496.db2.gz LXNILWSFMKYWNX-UHFFFAOYSA-N -1 2 429.388 4.144 1 0 IIAFLM O=[P@@]([O-])(O)C(F)(F)c1ccc(C[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025996709 563028175 /nfs/dbraw/zinc/02/81/75/563028175.db2.gz ZCRYOGHINJUGNK-FQEVSTJZSA-N -1 2 429.363 4.490 1 0 IIAFLM O=[P@]([O-])(O)C(F)(F)c1ccc(C[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025996709 563028176 /nfs/dbraw/zinc/02/81/76/563028176.db2.gz ZCRYOGHINJUGNK-FQEVSTJZSA-N -1 2 429.363 4.490 1 0 IIAFLM