smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)[C@H]1CN(C(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2[O-])CCO1 ZINC001466781683 1067919968 /nfs/dbraw/zinc/91/99/68/1067919968.db2.gz FAZBGHWZEVNZNO-QGZVFWFLSA-N -2 3 453.904 1.433 20 0 JDADHL O=C(C[N-]S(=O)(=O)c1c(F)cccc1F)N1CCN(Cc2ccc([O-])c(Cl)c2)CC1 ZINC001470835561 1068815317 /nfs/dbraw/zinc/81/53/17/1068815317.db2.gz VBEYJQLDKWMZDP-UHFFFAOYSA-N -2 3 459.902 1.947 20 0 JDADHL O=C(c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCOC[C@H]1c1nnn[n-]1 ZINC001470932181 1068823603 /nfs/dbraw/zinc/82/36/03/1068823603.db2.gz FGSMHSPFJBBRLJ-INIZCTEOSA-N -2 3 450.427 1.492 20 0 JDADHL O=C(c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCOC[C@H]1c1nn[n-]n1 ZINC001470932181 1068823608 /nfs/dbraw/zinc/82/36/08/1068823608.db2.gz FGSMHSPFJBBRLJ-INIZCTEOSA-N -2 3 450.427 1.492 20 0 JDADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N2C[C@@H]3CCC[C@]3(C(N)=O)C2)c1 ZINC001472141106 1068958263 /nfs/dbraw/zinc/95/82/63/1068958263.db2.gz WCAHKPLARRMGFX-FPTDNZKUSA-N -2 3 459.524 1.929 20 0 JDADHL O=C(NCC[N-]S(=O)(=O)c1ccc(F)cc1F)c1nn(-c2ccc(F)cc2F)cc1[O-] ZINC001467382330 1068010216 /nfs/dbraw/zinc/01/02/16/1068010216.db2.gz FORRIQFGWJVWEJ-UHFFFAOYSA-N -2 3 458.393 1.843 20 0 JDADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N2C[C@H](CO)[C@H](CCO)C2)c1 ZINC001472393739 1069004164 /nfs/dbraw/zinc/00/41/64/1069004164.db2.gz KKIZLAFEFRNRBX-HUUCEWRRSA-N -2 3 450.513 1.265 20 0 JDADHL CNC(=O)[C@@H]1CN(C(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2[O-])CCO1 ZINC001466781682 1067920171 /nfs/dbraw/zinc/92/01/71/1067920171.db2.gz FAZBGHWZEVNZNO-KRWDZBQOSA-N -2 3 453.904 1.433 20 0 JDADHL O=C(CSc1n[n-]c(=S)s1)N1CCC([C@@H]2OCC[C@H]2[N-]C(=O)C(F)(F)F)CC1 ZINC001468008143 1068136715 /nfs/dbraw/zinc/13/67/15/1068136715.db2.gz KYZHLYYDBSMUBU-KOLCDFICSA-N -2 3 456.537 1.994 20 0 JDADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N2C[C@@H](CO)[C@H](CCO)C2)c1 ZINC001472393732 1069003951 /nfs/dbraw/zinc/00/39/51/1069003951.db2.gz KKIZLAFEFRNRBX-CABCVRRESA-N -2 3 450.513 1.265 20 0 JDADHL COc1nn2cc(Br)cnc2c1S(=O)(=O)[N-]Cc1cc(=O)[n-]c(C2CC2)n1 ZINC001475683504 1069524367 /nfs/dbraw/zinc/52/43/67/1069524367.db2.gz JRPPQGPLGZJWQT-UHFFFAOYSA-N -2 3 455.294 1.352 20 0 JDADHL CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCO[C@@H](c4nnn[n-]4)C3)c2)cc1 ZINC001464885038 1067684183 /nfs/dbraw/zinc/68/41/83/1067684183.db2.gz RFHKNSVCHBBMEY-GOSISDBHSA-N -2 3 458.500 1.613 20 0 JDADHL Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ccc(F)cc1[N-]S(C)(=O)=O ZINC001546154499 1067860744 /nfs/dbraw/zinc/86/07/44/1067860744.db2.gz AEGRFCWPILDXQV-UHFFFAOYSA-N -2 3 453.496 1.409 20 0 JDADHL O=C(CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-])N1CCOCC1 ZINC001466492815 1067889097 /nfs/dbraw/zinc/88/90/97/1067889097.db2.gz FQTWIKJQIBXKNY-UHFFFAOYSA-N -2 3 453.904 1.435 20 0 JDADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N[C@@H]2CCc3c(nnn3C)C2)c1 ZINC001469521344 1068537451 /nfs/dbraw/zinc/53/74/51/1068537451.db2.gz NGMAMQCZCDEAOV-CYBMUJFWSA-N -2 3 457.512 1.617 20 0 JDADHL CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCO[C@H](c4nnn[n-]4)C3)c2)cc1 ZINC001464885039 1067683907 /nfs/dbraw/zinc/68/39/07/1067683907.db2.gz RFHKNSVCHBBMEY-SFHVURJKSA-N -2 3 458.500 1.613 20 0 JDADHL O=C(Nc1ccc(OCc2nnn[n-]2)cc1)c1c(F)ccc(S(=O)(=O)[N-]C2CC2)c1F ZINC001465207086 1067760876 /nfs/dbraw/zinc/76/08/76/1067760876.db2.gz HPYCJOWBKPVTFH-UHFFFAOYSA-N -2 3 450.427 1.750 20 0 JDADHL O=C(Cn1c(=O)c2ccccc2[n-]c1=S)NCC[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC001466263117 1067873364 /nfs/dbraw/zinc/87/33/64/1067873364.db2.gz RIRAJCSZCUTWDH-UHFFFAOYSA-N -2 3 458.974 1.495 20 0 JDADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N2CC[C@@H]3NC(=O)CC[C@@H]3C2)c1 ZINC001469914242 1068625153 /nfs/dbraw/zinc/62/51/53/1068625153.db2.gz XOZQKGBJQPQNDM-PBHICJAKSA-N -2 3 459.524 1.942 20 0 JDADHL C[C@@]1([N-]C(=O)C(F)(F)F)CCN(C(=O)NCC[N-]S(=O)(=O)c2ccc(F)cc2F)C1 ZINC001469953279 1068643449 /nfs/dbraw/zinc/64/34/49/1068643449.db2.gz WRMSVWZIVPNVLO-OAHLLOKOSA-N -2 3 458.409 1.096 20 0 JDADHL O=C(c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCOC[C@@H]1c1nnn[n-]1 ZINC001470932182 1068823533 /nfs/dbraw/zinc/82/35/33/1068823533.db2.gz FGSMHSPFJBBRLJ-MRXNPFEDSA-N -2 3 450.427 1.492 20 0 JDADHL O=C(c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCOC[C@@H]1c1nn[n-]n1 ZINC001470932182 1068823535 /nfs/dbraw/zinc/82/35/35/1068823535.db2.gz FGSMHSPFJBBRLJ-MRXNPFEDSA-N -2 3 450.427 1.492 20 0 JDADHL O=S(=O)([O-])c1cc([O-])c2c(c1)cc(S(=O)(=O)[O-])cc2[N-]S(=O)(=O)c1ccccc1 ZINC000001848670 194149963 /nfs/dbraw/zinc/14/99/63/194149963.db2.gz RXLQXRJNFSMYDL-UHFFFAOYSA-N -4 3 459.479 1.840 20 0 JDADHL CN1CCN(C(=O)CCNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])CC1 ZINC001464892327 1067688005 /nfs/dbraw/zinc/68/80/05/1067688005.db2.gz HSLLHNIOUSVJAF-UHFFFAOYSA-N -2 3 452.558 1.148 20 0 JDADHL COCCN(CC(=O)OC)C(=O)c1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1[O-] ZINC001465095540 1067743707 /nfs/dbraw/zinc/74/37/07/1067743707.db2.gz BBVPMKCIPAXORC-UHFFFAOYSA-N -2 3 452.485 1.463 20 0 JDADHL C[N-]S(=O)(=O)c1cc(C(=O)N2CCC([C@@H]3OCC[C@H]3[N-]C(=O)C(F)(F)F)CC2)c(C)o1 ZINC001468007171 1068137581 /nfs/dbraw/zinc/13/75/81/1068137581.db2.gz FGPJRLULIUWZSH-HIFRSBDPSA-N -2 3 467.466 1.184 20 0 JDADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N[C@H]2CCc3c(nnn3C)C2)c1 ZINC001469521345 1068537128 /nfs/dbraw/zinc/53/71/28/1068537128.db2.gz NGMAMQCZCDEAOV-ZDUSSCGKSA-N -2 3 457.512 1.617 20 0 JDADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N2CC[C@H]3NC(=O)CC[C@@H]3C2)c1 ZINC001469914246 1068625582 /nfs/dbraw/zinc/62/55/82/1068625582.db2.gz XOZQKGBJQPQNDM-RHSMWYFYSA-N -2 3 459.524 1.942 20 0 JDADHL C[C@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)NCC[N-]S(=O)(=O)c1ccc(F)cc1F ZINC001469951872 1068642750 /nfs/dbraw/zinc/64/27/50/1068642750.db2.gz NUUSMZSFRSLIFE-GWCFXTLKSA-N -2 3 472.436 1.484 20 0 JDADHL C[C@]1([N-]C(=O)C(F)(F)F)CCN(C(=O)NCC[N-]S(=O)(=O)c2ccc(F)cc2F)C1 ZINC001469953277 1068643551 /nfs/dbraw/zinc/64/35/51/1068643551.db2.gz WRMSVWZIVPNVLO-HNNXBMFYSA-N -2 3 458.409 1.096 20 0 JDADHL O=C(CNC(=O)c1ncccc1[O-])N1CC[C@H](c2ccccc2)[C@H]([N-]C(=O)C(F)(F)F)C1 ZINC001470263237 1068735965 /nfs/dbraw/zinc/73/59/65/1068735965.db2.gz JGEUJBMBRSCXIU-HUUCEWRRSA-N -2 3 450.417 1.580 20 0 JDADHL CC(C)C[N-]S(=O)(=O)c1cc(C(=O)[N-]N2C(=O)[C@@H](C)N(C)C2=O)c(Cl)cc1Cl ZINC001470309305 1068743403 /nfs/dbraw/zinc/74/34/03/1068743403.db2.gz QBVLGXHSQWMJFQ-SECBINFHSA-N -2 3 451.332 1.855 20 0 JDADHL C[C@@H]1CCN(C(=O)NCC[N-]S(=O)(=O)c2ccc(Cl)s2)C[C@@H]1[N-]C(=O)C(F)(F)F ZINC001478266315 1069946357 /nfs/dbraw/zinc/94/63/57/1069946357.db2.gz OTIGIRUYWMUXRV-ZJUUUORDSA-N -2 3 476.930 1.778 20 0 JDADHL COc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCO[C@H](c4nnn[n-]4)C3)ccc2C)cc1 ZINC001464885033 1067683890 /nfs/dbraw/zinc/68/38/90/1067683890.db2.gz RDYSVDIVDBHDFA-KRWDZBQOSA-N -2 3 458.500 1.531 20 0 JDADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N2CC[C@H]3NC(=O)CC[C@H]3C2)c1 ZINC001469914249 1068626188 /nfs/dbraw/zinc/62/61/88/1068626188.db2.gz XOZQKGBJQPQNDM-WMLDXEAASA-N -2 3 459.524 1.942 20 0 JDADHL Cc1noc(C)c1S(=O)(=O)[N-]C1(C(=O)N2CC(C[N-]C(=O)C(F)(F)F)C2)CCCC1 ZINC001471426677 1068864875 /nfs/dbraw/zinc/86/48/75/1068864875.db2.gz FNZDOCXPZPRLFC-UHFFFAOYSA-N -2 3 452.455 1.019 20 0 JDADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N2C[C@H](CCO)[C@H](CO)C2)c1 ZINC001472393738 1069003999 /nfs/dbraw/zinc/00/39/99/1069003999.db2.gz KKIZLAFEFRNRBX-GJZGRUSLSA-N -2 3 450.513 1.265 20 0 JDADHL CCOC(=O)Cc1csc(C[N-]S(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2F)n1 ZINC001475683312 1069524554 /nfs/dbraw/zinc/52/45/54/1069524554.db2.gz HSUYZHJCLHRGJD-UHFFFAOYSA-N -2 3 451.523 1.238 20 0 JDADHL COc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCO[C@@H](c4nnn[n-]4)C3)ccc2C)cc1 ZINC001464885034 1067683931 /nfs/dbraw/zinc/68/39/31/1067683931.db2.gz RDYSVDIVDBHDFA-QGZVFWFLSA-N -2 3 458.500 1.531 20 0 JDADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N2CC[C@@H]3NC(=O)CC[C@H]3C2)c1 ZINC001469914252 1068625539 /nfs/dbraw/zinc/62/55/39/1068625539.db2.gz XOZQKGBJQPQNDM-YOEHRIQHSA-N -2 3 459.524 1.942 20 0 JDADHL O=C(CCn1cc[n-]c(=O)c1=O)N1CC[C@@H](c2ccc(F)cc2)[C@@H]([N-]C(=O)C(F)(F)F)C1 ZINC001469979177 1068653675 /nfs/dbraw/zinc/65/36/75/1068653675.db2.gz LEDHRMMCINFHEH-GJZGRUSLSA-N -2 3 456.396 1.129 20 0 JDADHL CC(C)C[N-]S(=O)(=O)c1cc(C(=O)[N-]N2C(=O)[C@H](C)N(C)C2=O)c(Cl)cc1Cl ZINC001470309309 1068743675 /nfs/dbraw/zinc/74/36/75/1068743675.db2.gz QBVLGXHSQWMJFQ-VIFPVBQESA-N -2 3 451.332 1.855 20 0 JDADHL O=C(c1cc(S(=O)(=O)[N-]c2cccc(F)c2)ccc1F)N1CCOC[C@H]1c1nnn[n-]1 ZINC001470935322 1068824431 /nfs/dbraw/zinc/82/44/31/1068824431.db2.gz PFSZZSPVYUAKHA-INIZCTEOSA-N -2 3 450.427 1.492 20 0 JDADHL O=C(c1cc(S(=O)(=O)[N-]c2cccc(F)c2)ccc1F)N1CCOC[C@H]1c1nn[n-]n1 ZINC001470935322 1068824434 /nfs/dbraw/zinc/82/44/34/1068824434.db2.gz PFSZZSPVYUAKHA-INIZCTEOSA-N -2 3 450.427 1.492 20 0 JDADHL O=C(c1cc(S(=O)(=O)[N-]c2cccc(F)c2)ccc1F)N1CCOC[C@@H]1c1nnn[n-]1 ZINC001470935323 1068824571 /nfs/dbraw/zinc/82/45/71/1068824571.db2.gz PFSZZSPVYUAKHA-MRXNPFEDSA-N -2 3 450.427 1.492 20 0 JDADHL O=C(c1cc(S(=O)(=O)[N-]c2cccc(F)c2)ccc1F)N1CCOC[C@@H]1c1nn[n-]n1 ZINC001470935323 1068824572 /nfs/dbraw/zinc/82/45/72/1068824572.db2.gz PFSZZSPVYUAKHA-MRXNPFEDSA-N -2 3 450.427 1.492 20 0 JDADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N2C[C@H](CO)[C@@H](CCO)C2)c1 ZINC001472393740 1069004583 /nfs/dbraw/zinc/00/45/83/1069004583.db2.gz KKIZLAFEFRNRBX-LSDHHAIUSA-N -2 3 450.513 1.265 20 0 JDADHL