smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc(Br)cc1/C(=N\O)c1cnn(-c2ccc(F)c(F)c2)c1 ZINC000058590487 205177528 /nfs/dbraw/zinc/17/75/28/205177528.db2.gz KRPNIELSMDIHDA-PGMHBOJBSA-N -1 3 394.175 3.845 1 30 GHEFHM [O-]/N=C(/c1cnn(-c2ccc(F)c(F)c2)c1)c1cc(Br)ccc1O ZINC000058590487 205177530 /nfs/dbraw/zinc/17/75/30/205177530.db2.gz KRPNIELSMDIHDA-PGMHBOJBSA-N -1 3 394.175 3.845 1 30 GHEFHM CCCCCCCc1nc(-c2ccc(C[NH2+]CCCP(=O)([O-])[O-])cc2)no1 ZINC000036178226 205008650 /nfs/dbraw/zinc/00/86/50/205008650.db2.gz VKXANKHCILEVSX-UHFFFAOYSA-N -1 3 395.440 3.907 1 30 GHEFHM N#Cc1c(N)nc(Sc2ccc([O-])cc2)c(C#N)c1-c1ccc2c(c1)OCO2 ZINC000040846958 205073131 /nfs/dbraw/zinc/07/31/31/205073131.db2.gz SEUFHYLVIDKKKL-UHFFFAOYSA-N -1 3 388.408 3.660 1 30 GHEFHM CC(C)=CC[C@@H](OC(=O)c1ccoc1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000072180277 205318069 /nfs/dbraw/zinc/31/80/69/205318069.db2.gz OPKDRSJBLWMGLG-QGZVFWFLSA-N -1 3 382.368 3.578 1 30 GHEFHM CC(C)=CC[C@@H](OC(=O)c1ccoc1)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000072180277 205318074 /nfs/dbraw/zinc/31/80/74/205318074.db2.gz OPKDRSJBLWMGLG-QGZVFWFLSA-N -1 3 382.368 3.578 1 30 GHEFHM CCCCCCCCCO[C@@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[n-]c1=O ZINC000043589934 205083143 /nfs/dbraw/zinc/08/31/43/205083143.db2.gz XPCOYBXEEBWJJZ-SFHVURJKSA-N -1 3 389.452 3.828 1 30 GHEFHM C#Cc1cscc1C[C@@H](NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-] ZINC000096908808 206224816 /nfs/dbraw/zinc/22/48/16/206224816.db2.gz DBCNRIMRHOEKJO-QGZVFWFLSA-N -1 3 386.904 3.750 1 30 GHEFHM O=C(CCCCC[C@@H]1OCCCCCCCOc2ccccc2NC1=O)N[O-] ZINC000066251116 222138890 /nfs/dbraw/zinc/13/88/90/222138890.db2.gz HONLBMJVWSMASP-IBGZPJMESA-N -1 3 392.496 3.809 1 30 GHEFHM O=C(CCC1=CCCN(c2cccc3cc(Br)ccc32)C1=O)N[O-] ZINC000064527024 136156954 /nfs/dbraw/zinc/15/69/54/136156954.db2.gz MLWKPUREQNSVLX-UHFFFAOYSA-N -1 3 389.249 3.551 1 30 GHEFHM CCCCCCCCc1ccc(CC[C@]([NH3+])(/C=C/P(=O)([O-])[O-])CO)cc1 ZINC000071319031 205280644 /nfs/dbraw/zinc/28/06/44/205280644.db2.gz YWQUROWPKWKDNA-APHAIJBRSA-N -1 3 383.469 3.903 1 30 GHEFHM O=C([O-])CC1S/C(=N\N=C\c2cccc(Cl)c2)N(c2ccccc2)C1=O ZINC000029038250 204886062 /nfs/dbraw/zinc/88/60/62/204886062.db2.gz RLGSPGQUHJAFQY-CTFZSEFBSA-N -1 3 387.848 3.653 1 30 GHEFHM N#Cc1c(-c2ccco2)nc(=S)[n-]c1N1CCN(Cc2ccccc2)CC1 ZINC000096910389 136187764 /nfs/dbraw/zinc/18/77/64/136187764.db2.gz JJXOUIBMDVRXIV-UHFFFAOYSA-N -1 3 377.473 3.593 1 30 GHEFHM C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)N[O-])[C@@H](O)c1ccccc1 ZINC000084616995 205395423 /nfs/dbraw/zinc/39/54/23/205395423.db2.gz WFVASGYQNPHMCF-GMAHTHKFSA-N -1 3 377.440 3.868 1 30 GHEFHM CC(C)O/N=C/c1ccc(NC(=O)[N-]C(=O)c2c(F)cccc2F)c(F)c1 ZINC000058534141 207778854 /nfs/dbraw/zinc/77/88/54/207778854.db2.gz FLQUKEFBJJIDTM-LSFURLLWSA-N -1 3 379.338 3.825 1 30 GHEFHM C=C(C)[C@@H]1CC(=O)c2c(O)c(C(C)C)c([O-])c(O)c2[C@@]1(C)CCC(=O)OC ZINC000014817249 291129778 /nfs/dbraw/zinc/12/97/78/291129778.db2.gz DGXNORYLNOBGEV-QKVFXAPYSA-N -1 3 376.449 3.916 1 30 biogenic,in-vitro GHEFHM CCOC(=O)[C@]([O-])(c1ccc(/N=C/c2ccccc2O)c(C)c1)C(F)(F)F ZINC000100834759 521350457 /nfs/dbraw/zinc/35/04/57/521350457.db2.gz UGAPZYQYIXSBCE-TYLRVVQJSA-N -1 3 381.350 3.764 1 30 GHEFHM CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c([O-])cccc5O[C@]431)C2=O ZINC000073294681 222269958 /nfs/dbraw/zinc/26/99/58/222269958.db2.gz XZPYBDPGHSLINX-IMLJYELXSA-N -1 3 380.440 3.755 1 30 GHEFHM O=C(CCCCCCNC(=O)c1cn(Cc2ccccc2)c2ccccc12)N[O-] ZINC000013490074 581101912 /nfs/dbraw/zinc/10/19/12/581101912.db2.gz CBYKEEXUXKLCRB-UHFFFAOYSA-N -1 3 393.487 3.875 1 30 GHEFHM C#Cc1cscc1C[C@H](NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-] ZINC000096908807 209135300 /nfs/dbraw/zinc/13/53/00/209135300.db2.gz DBCNRIMRHOEKJO-KRWDZBQOSA-N -1 3 386.904 3.750 1 30 GHEFHM O=[N+]([O-])c1ccc(N=NC2c3cc(O)ccc3-c3cccc([O-])c32)c([N+](=O)[O-])c1 ZINC000027523089 207325301 /nfs/dbraw/zinc/32/53/01/207325301.db2.gz UPAIAXGMXOBWII-XUTLUUPISA-N -1 3 392.327 3.759 1 30 GHEFHM CC(C)=CC[C@@H](OC(=O)c1ccccc1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000013328121 210057689 /nfs/dbraw/zinc/05/76/89/210057689.db2.gz ICTJEGSRKSUYCN-LJQANCHMSA-N -1 3 392.407 3.985 1 30 GHEFHM CC(C)=CC[C@@H](OC(=O)c1ccccc1)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000013328121 210057694 /nfs/dbraw/zinc/05/76/94/210057694.db2.gz ICTJEGSRKSUYCN-LJQANCHMSA-N -1 3 392.407 3.985 1 30 GHEFHM CCOC(=O)[C@@]([O-])(c1ccc(/N=C/c2ccccc2O)c(C)c1)C(F)(F)F ZINC000100834758 521175126 /nfs/dbraw/zinc/17/51/26/521175126.db2.gz UGAPZYQYIXSBCE-RIDKEVFESA-N -1 3 381.350 3.764 1 30 GHEFHM O=C(CCCCCCNC(=O)c1cn(-c2ccccc2)c2ccccc12)N[O-] ZINC000013490075 581101967 /nfs/dbraw/zinc/10/19/67/581101967.db2.gz XLFQQYIEOOZAKW-UHFFFAOYSA-N -1 3 379.460 3.816 1 30 GHEFHM Cc1cc(-c2ccc(C#N)cc2)c(OCCO)c(-c2ccc(-c3nnn[n-]3)cc2)c1 ZINC000095581534 211278949 /nfs/dbraw/zinc/27/89/49/211278949.db2.gz FXFITXFZTUYDTA-UHFFFAOYSA-N -1 3 397.438 3.752 1 30 GHEFHM Cc1cc(-c2ccc(C#N)cc2)c(OCCO)c(-c2ccc(-c3nn[n-]n3)cc2)c1 ZINC000095581534 211278955 /nfs/dbraw/zinc/27/89/55/211278955.db2.gz FXFITXFZTUYDTA-UHFFFAOYSA-N -1 3 397.438 3.752 1 30 GHEFHM Cc1cccc(C)c1Cn1cc(C(=O)C2=C(O)C(=O)OC2)c2c1cccc2[O-] ZINC000064539188 222072125 /nfs/dbraw/zinc/07/21/25/222072125.db2.gz QBTWCLOQDVMHIE-UHFFFAOYSA-N -1 3 377.396 3.564 1 30 GHEFHM COc1ccc([C@]2(C#N)C[C@H]3C[C@@H](C(=O)N[O-])C[C@H]3C2)cc1OC1CCCC1 ZINC000100989221 222466792 /nfs/dbraw/zinc/46/67/92/222466792.db2.gz BZYKZBJOZPFGGO-VMKGNVPRSA-N -1 3 384.476 3.720 1 30 GHEFHM [O-]/N=C1\CCc2cc(-c3cc(CN4CCOCC4)oc3-c3ccncc3)ccc21 ZINC000013974295 221294783 /nfs/dbraw/zinc/29/47/83/221294783.db2.gz YXUHCEFKIVTBRQ-YYDJUVGSSA-N -1 3 389.455 3.965 1 30 GHEFHM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C[N-]C(=O)C(F)(F)F)[C@@H]1CCC2=O ZINC000058640440 222054031 /nfs/dbraw/zinc/05/40/31/222054031.db2.gz TZQBRYWDDQIMRZ-IEYYFSCXSA-N -1 3 397.437 3.746 1 30 GHEFHM N#Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2)cc1 ZINC000017167659 221381282 /nfs/dbraw/zinc/38/12/82/221381282.db2.gz VGRWYYAIMNFKMI-FSSWDIPSSA-N -1 3 395.418 3.609 1 30 GHEFHM C=CCN1CCc2c(Br)c([O-])c(O)cc2[C@@H](c2ccc(O)cc2)C1 ZINC000027324256 212107680 /nfs/dbraw/zinc/10/76/80/212107680.db2.gz XKEQGYALVIXDMO-MRXNPFEDSA-N -1 3 390.277 3.742 1 30 GHEFHM O=C([O-])CC1S/C(=N\N=C\c2cccc(Cl)c2)N(c2ccccc2)C1=O ZINC000029038252 221689106 /nfs/dbraw/zinc/68/91/06/221689106.db2.gz RLGSPGQUHJAFQY-IIAOBIFASA-N -1 3 387.848 3.653 1 30 GHEFHM