smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cccc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000408931249 529547356 /nfs/dbraw/zinc/54/73/56/529547356.db2.gz IYIOKSNZDLUBPE-RVDMUPIBSA-N 0 2 323.352 2.483 40 10 DECBLN O=C1C(O)=C(c2ccccc2)S(=O)(=O)[C@H]1c1ccccc1 ZINC000005854851 401730610 /nfs/dbraw/zinc/73/06/10/401730610.db2.gz AZBBYBGBGXLIKV-HOTGVXAUSA-N 0 2 300.335 2.036 40 10 DECBLN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccccc1 ZINC000408850608 304656835 /nfs/dbraw/zinc/65/68/35/304656835.db2.gz PIUCAECRYSQGDS-GXDHUFHOSA-N 0 2 310.284 2.492 40 10 DECBLN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cccn2C)C1=O ZINC000409089073 529586108 /nfs/dbraw/zinc/58/61/08/529586108.db2.gz MVKDJZZCAJDIEC-SDNWHVSQSA-N 0 2 323.352 2.254 40 10 DECBLN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccncc3)C2=O)c1 ZINC000000277637 301225246 /nfs/dbraw/zinc/22/52/46/301225246.db2.gz PHQKFJKNRNPQHP-XNTDXEJSSA-N 0 2 321.336 2.365 40 10 DECBLN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)o1 ZINC000013371870 401799240 /nfs/dbraw/zinc/79/92/40/401799240.db2.gz PNCNVDQFUZRLCP-MDWZMJQESA-N 0 2 314.272 2.394 40 10 DECBLN O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccco1 ZINC000408912311 227247640 /nfs/dbraw/zinc/24/76/40/227247640.db2.gz QHVBWAUVWNVMRZ-XYOKQWHBSA-N 0 2 300.245 2.085 40 10 DECBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)cc1C ZINC000409095025 227248760 /nfs/dbraw/zinc/24/87/60/227248760.db2.gz AVWGFOSISUMLKX-XNTDXEJSSA-N 0 2 323.352 2.308 40 10 DECBLN [NH3+][C@H](C(=O)[O-])c1cc(Br)cc(Br)c1O ZINC000072197169 303478713 /nfs/dbraw/zinc/47/87/13/303478713.db2.gz REEZKJGKRLPPPA-LURJTMIESA-N 0 2 324.956 2.002 40 10 DECBLN CCCNC=C1C(=O)NC(=O)N(c2cccc3ccccc32)C1=O ZINC000408526211 528162089 /nfs/dbraw/zinc/16/20/89/528162089.db2.gz BAKSYYJINDMJNS-SDNWHVSQSA-N 0 2 323.352 2.306 40 10 DECBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccnc3)C2=O)cc1C ZINC000059336684 402104173 /nfs/dbraw/zinc/10/41/73/402104173.db2.gz QUEWWSLCZNMHRF-OQLLNIDSSA-N 0 2 321.336 2.365 40 10 DECBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1SC(=S)NC1=O ZINC000100149968 193795025 /nfs/dbraw/zinc/79/50/25/193795025.db2.gz GWAWHIWSNHOXGC-QBQSQJOESA-N 0 2 317.395 2.057 40 10 DECBLN CCn1cccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000408931681 529546768 /nfs/dbraw/zinc/54/67/68/529546768.db2.gz OVOMGSYNOXEZTD-RVDMUPIBSA-N 0 2 323.352 2.483 40 10 DECBLN [NH3+][C@@H](C(=O)[O-])c1cc(Br)cc(Br)c1O ZINC000199809645 563914551 /nfs/dbraw/zinc/91/45/51/563914551.db2.gz REEZKJGKRLPPPA-ZCFIWIBFSA-N 0 2 324.956 2.002 40 10 DECBLN COc1ccc2nc(N=Nc3c(N)[nH]c(N)nc3=O)sc2c1 ZINC000104090948 402197604 /nfs/dbraw/zinc/19/76/04/402197604.db2.gz XGIOVDHEOFGYLS-HNENSFHCSA-N 0 2 317.334 2.380 40 10 DECBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccncc3)C2=O)cc1 ZINC000059426727 301623816 /nfs/dbraw/zinc/62/38/16/301623816.db2.gz FBLFCIHMLOAKHC-GXDHUFHOSA-N 0 2 307.309 2.056 40 10 DECBLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1C ZINC000408784239 301035554 /nfs/dbraw/zinc/03/55/54/301035554.db2.gz PQUIYJKYXMSFPL-XNTDXEJSSA-N 0 2 323.352 2.308 40 10 DECBLN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(F)cc1 ZINC000001225837 280279046 /nfs/dbraw/zinc/27/90/46/280279046.db2.gz DFSXHVPQRYCHCW-GXDHUFHOSA-N 0 2 310.284 2.492 40 10 DECBLN C[N@@H+](Cc1cc(Cl)cc(Cl)c1[O-])CN1C(=O)CCC1=O ZINC000031659452 401872907 /nfs/dbraw/zinc/87/29/07/401872907.db2.gz VFNCBKYMKCKHHT-UHFFFAOYSA-N 0 2 317.172 2.237 40 10 DECBLN C[N@H+](Cc1cc(Cl)cc(Cl)c1[O-])CN1C(=O)CCC1=O ZINC000031659452 401872910 /nfs/dbraw/zinc/87/29/10/401872910.db2.gz VFNCBKYMKCKHHT-UHFFFAOYSA-N 0 2 317.172 2.237 40 10 DECBLN COCCOc1sc(C(=O)OC)c(O)c1Br ZINC000096511006 402097964 /nfs/dbraw/zinc/09/79/64/402097964.db2.gz LGDWRBXEBUCKOB-UHFFFAOYSA-N 0 2 311.153 2.028 40 10 DECBLN CCn1cccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000408932459 529546809 /nfs/dbraw/zinc/54/68/09/529546809.db2.gz CEFHQMXHWKORGU-SDNWHVSQSA-N 0 2 309.325 2.174 40 10 DECBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccncc3)C2=O)cc1C ZINC000408819810 403824017 /nfs/dbraw/zinc/82/40/17/403824017.db2.gz RXQMJZFICOPLQI-XNTDXEJSSA-N 0 2 321.336 2.365 40 10 DECBLN COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12 ZINC000005998785 181304217 /nfs/dbraw/zinc/30/42/17/181304217.db2.gz RJBAXROZAXAEEM-UHFFFAOYSA-N 0 2 316.265 2.291 40 10 biogenic,in-vitro DECBLN O=C1C(O)=C(c2ccccc2)S(=O)(=O)[C@H]1c1ccccc1 ZINC000017223165 401819887 /nfs/dbraw/zinc/81/98/87/401819887.db2.gz AZBBYBGBGXLIKV-IYBDPMFKSA-N 0 2 300.335 2.036 40 10 DECBLN O=C1C(O)=C(c2ccccc2)S(=O)(=O)[C@@H]1c1ccccc1 ZINC000017223165 401819890 /nfs/dbraw/zinc/81/98/90/401819890.db2.gz AZBBYBGBGXLIKV-IYBDPMFKSA-N 0 2 300.335 2.036 40 10 DECBLN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)s1 ZINC000409393093 301479908 /nfs/dbraw/zinc/47/99/08/301479908.db2.gz OYEODIXGGSTEQD-XYOKQWHBSA-N 0 2 313.338 2.118 40 10 DECBLN Cc1ccc(N2C(=O)NC(=O)C(=CNC(C)(C)C)C2=O)cc1C ZINC000019594161 401822213 /nfs/dbraw/zinc/82/22/13/401822213.db2.gz WPOFIJBIJWPKPG-UKTHLTGXSA-N 0 2 315.373 2.158 40 10 DECBLN O=C1OC2(CCCC2)OC(=O)C1=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000058866131 402103070 /nfs/dbraw/zinc/10/30/70/402103070.db2.gz LLXNYOBQVPRBHS-UHFFFAOYSA-N 0 2 319.269 2.054 40 10 DECBLN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccccc3O)C2=O)c1 ZINC000408739472 227246483 /nfs/dbraw/zinc/24/64/83/227246483.db2.gz CEOSLVCPHAIYPM-GXDHUFHOSA-N 0 2 322.320 2.367 40 10 DECBLN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccccc2O)C1=O ZINC000408897083 534820830 /nfs/dbraw/zinc/82/08/30/534820830.db2.gz VJDTZGKBZAIKIH-JLHYYAGUSA-N 0 2 322.320 2.367 40 10 DECBLN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccccc1O ZINC000005774258 401730968 /nfs/dbraw/zinc/73/09/68/401730968.db2.gz KPSKGFCZTAFHBN-JLHYYAGUSA-N 0 2 308.293 2.059 40 10 DECBLN COc1cc(-c2oc3cc(O)c(O)cc3c(=O)c2O)ccc1O ZINC000021992187 182302249 /nfs/dbraw/zinc/30/22/49/182302249.db2.gz KQBHOMRPRBEQFF-UHFFFAOYSA-N 0 2 316.265 2.291 40 10 DECBLN O=C1OC2(CCCC2)OC(=O)C1=Cc1cc([N+](=O)[O-])ccc1O ZINC000058865918 402103095 /nfs/dbraw/zinc/10/30/95/402103095.db2.gz PENWZWWIFJTOOG-UHFFFAOYSA-N 0 2 319.269 2.054 40 10 DECBLN O=C1C(O)=C(c2ccccc2)S(=O)(=O)[C@@H]1c1ccccc1 ZINC000005854860 401731127 /nfs/dbraw/zinc/73/11/27/401731127.db2.gz AZBBYBGBGXLIKV-HZPDHXFCSA-N 0 2 300.335 2.036 40 10 DECBLN COc1ccc2nc(N=Nc3c(N)[nH]c(N)nc3=O)sc2c1 ZINC000018059242 182091422 /nfs/dbraw/zinc/09/14/22/182091422.db2.gz XGIOVDHEOFGYLS-VHEBQXMUSA-N 0 2 317.334 2.380 40 10 DECBLN Cc1ccc(N2C(=O)NC(=O)C(=CNC(C)(C)C)C2=O)cc1C ZINC000100949972 402143284 /nfs/dbraw/zinc/14/32/84/402143284.db2.gz WPOFIJBIJWPKPG-LCYFTJDESA-N 0 2 315.373 2.158 40 10 DECBLN COc1c(=O)cc2oc(-c3ccc(O)c(O)c3)cc(O)c-2c1O ZINC000005998557 181304108 /nfs/dbraw/zinc/30/41/08/181304108.db2.gz FHHSEFRSDKWJKJ-UHFFFAOYSA-N 0 2 316.265 2.291 40 10 biogenic,in-vivo DECBLN Cc1ccsc1/C=C1\C(=O)NC(=O)N(c2ccncc2)C1=O ZINC000409389855 302298938 /nfs/dbraw/zinc/29/89/38/302298938.db2.gz CMERTLMRQOYPTH-DHZHZOJOSA-N 0 2 313.338 2.118 40 10 DECBLN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccoc1 ZINC000408961516 403825486 /nfs/dbraw/zinc/82/54/86/403825486.db2.gz MTWPHLRPRADLFD-KPKJPENVSA-N 0 2 300.245 2.085 40 10 DECBLN CCn1cccc1/C=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000014133196 401807413 /nfs/dbraw/zinc/80/74/13/401807413.db2.gz KLRGMXLJPGRYPY-SDNWHVSQSA-N 0 2 323.352 2.483 40 10 DECBLN