smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=NN(c2ccc(C)cc2)C(=O)C1C=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000101751939 204021236 /nfs/dbraw/zinc/02/12/36/204021236.db2.gz DCVPBLBUZQFRBH-KEBDBYFISA-N 0 2 347.378 3.527 1 30 EHEFLN C=C(C)CCCc1c(O)cc(O)c2c1oc1c(O)c(O)ccc1c2=O ZINC000059587688 560082776 /nfs/dbraw/zinc/08/27/76/560082776.db2.gz IBKFXCFBLZDABS-UHFFFAOYSA-N 0 2 342.347 3.667 1 30 biogenic,in-vitro EHEFLN CCCCCCCCn1c(O)cc(=O)n(CCc2ccccc2)c1=O ZINC000102843418 204051646 /nfs/dbraw/zinc/05/16/46/204051646.db2.gz MHPSUTWAAXOBNB-UHFFFAOYSA-N 0 2 344.455 3.771 1 30 EHEFLN CCCCCCCCn1c(=O)cc(O)n(CCc2ccccc2)c1=O ZINC000102843418 204051650 /nfs/dbraw/zinc/05/16/50/204051650.db2.gz MHPSUTWAAXOBNB-UHFFFAOYSA-N 0 2 344.455 3.771 1 30 EHEFLN CC(=O)c1ccc(N=NC2C(=O)Nc3ccc(Cl)cc3C2=O)cc1 ZINC000096910597 203899934 /nfs/dbraw/zinc/89/99/34/203899934.db2.gz NZZLWHGPARQTIF-QNGOZBTKSA-N 0 2 341.754 3.795 1 30 EHEFLN CC(=O)C1C(=O)[C@H](CC(C)C)N(CC2=CC[C@H]3C[C@@H]2C3(C)C)C1=O ZINC000101161578 204002749 /nfs/dbraw/zinc/00/27/49/204002749.db2.gz NQCWOUANHKSYMX-FXFNIYSYSA-N 0 2 331.456 3.637 1 30 EHEFLN CC(=O)C1C(=O)[C@H](CC(C)C)N(CC2=CC[C@@H]3C[C@H]2C3(C)C)C1=O ZINC000101161582 204002798 /nfs/dbraw/zinc/00/27/98/204002798.db2.gz NQCWOUANHKSYMX-KYFBAYLKSA-N 0 2 331.456 3.637 1 30 EHEFLN CCOC(=O)C1=C(O)C2=C(C[C@H]1C)Nc1ccc(Cl)cc1S2 ZINC000033997437 202271624 /nfs/dbraw/zinc/27/16/24/202271624.db2.gz MLINRHYVNRGQIA-AMIZOPFISA-N 0 2 337.828 3.857 1 30 EHEFLN O=C(/C=C/c1ccc2c(c1)Cc1sc(Nc3ccccc3)nc1-2)NO ZINC000096923420 203900474 /nfs/dbraw/zinc/90/04/74/203900474.db2.gz MTSAGRVKPAAVDN-VQHVLOKHSA-N 0 2 349.415 3.977 1 30 EHEFLN C=C(C)[C@H]1Cc2c(cc3occ(-c4ccc(O)cc4)c(=O)c3c2O)O1 ZINC000032296427 560089296 /nfs/dbraw/zinc/08/92/96/560089296.db2.gz CQXOSSCKEFRIBR-OAHLLOKOSA-N 0 2 336.343 3.751 1 30 biogenic,in-vitro EHEFLN CCCCCCCCOC(=O)c1coc2cc(O)cc(O)c2c1=O ZINC000049783631 214031243 /nfs/dbraw/zinc/03/12/43/214031243.db2.gz AVTZBRBNUXCBGW-UHFFFAOYSA-N 0 2 334.368 3.722 1 30 EHEFLN Cn1c(=O)c(C(=S)Nc2ccccc2)c(O)c2cc(Cl)ccc21 ZINC000100830564 219108466 /nfs/dbraw/zinc/10/84/66/219108466.db2.gz MKGBDUFHUCSUTN-UHFFFAOYSA-N 0 2 344.823 3.906 1 30 EHEFLN C=CC(C)(C)c1c(O)cc2oc3ccc(OC)cc3c(=O)c2c1O ZINC000095485918 560061961 /nfs/dbraw/zinc/06/19/61/560061961.db2.gz RLBVRDHIRGRROR-UHFFFAOYSA-N 0 2 326.348 3.830 1 30 biogenic,in-vitro EHEFLN C=CC(C)(C)c1c(O)c2c(O)c3cc(OC)ccc3oc-2cc1=O ZINC000095485918 560061962 /nfs/dbraw/zinc/06/19/62/560061962.db2.gz RLBVRDHIRGRROR-UHFFFAOYSA-N 0 2 326.348 3.830 1 30 biogenic,in-vitro EHEFLN COc1ccc(/C=C/C(=O)c2cc(Cl)c(O)cc2O)c(OC)c1 ZINC000103233007 219273629 /nfs/dbraw/zinc/27/36/29/219273629.db2.gz DMQWKMIYLFYRSB-GQCTYLIASA-N 0 2 334.755 3.665 1 30 EHEFLN O=C1c2cccc(O)c2C(=O)c2c(O)cc(/C=N/c3ccccc3)cc21 ZINC000103268096 219278691 /nfs/dbraw/zinc/27/86/91/219278691.db2.gz QSKWEULINLMCGS-SSDVNMTOSA-N 0 2 343.338 3.624 1 30 EHEFLN CCCCCCCCC(=O)Oc1coc2cc(O)cc(O)c2c1=O ZINC000049784072 214031268 /nfs/dbraw/zinc/03/12/68/214031268.db2.gz SIKLULUDVNYRTD-UHFFFAOYSA-N 0 2 334.368 3.860 1 30 EHEFLN CCCCCCCCC(=O)OCc1coc2cc(O)cc(=O)c-2c1O ZINC000049781088 214031777 /nfs/dbraw/zinc/03/17/77/214031777.db2.gz BBVPCDYETWPGHN-UHFFFAOYSA-N 0 2 348.395 3.998 1 30 EHEFLN CCCCCCCCC(=O)OCc1coc2cc(O)cc(O)c2c1=O ZINC000049781088 214031779 /nfs/dbraw/zinc/03/17/79/214031779.db2.gz BBVPCDYETWPGHN-UHFFFAOYSA-N 0 2 348.395 3.998 1 30 EHEFLN C=CC(C)(C)c1c(O)cc(O)c2c1oc1ccc(OC)cc1c2=O ZINC000095485917 560062005 /nfs/dbraw/zinc/06/20/05/560062005.db2.gz RQXOSZOVFABCHI-UHFFFAOYSA-N 0 2 326.348 3.830 1 30 biogenic,in-vitro EHEFLN C=CC(C)(C)c1c(=O)cc(O)c2c(O)c3cc(OC)ccc3oc1-2 ZINC000095485917 560062007 /nfs/dbraw/zinc/06/20/07/560062007.db2.gz RQXOSZOVFABCHI-UHFFFAOYSA-N 0 2 326.348 3.830 1 30 biogenic,in-vitro EHEFLN CCC1=C(C)C(=O)c2cc3c(c(O)c2C1=O)C(=O)C(C)C(=O)C3(C)C ZINC000101164599 219118213 /nfs/dbraw/zinc/11/82/13/219118213.db2.gz CXDZOCPWVKOLAD-UHFFFAOYSA-N 0 2 340.375 3.804 1 30 in-vivo EHEFLN N#Cc1c(=O)[nH]c(SCc2ccccc2Cl)c2c1CCOC2 ZINC000073160363 216358197 /nfs/dbraw/zinc/35/81/97/216358197.db2.gz CVNXVCQYNMDAAW-UHFFFAOYSA-N 0 2 332.812 3.677 1 30 EHEFLN Cc1cccc(NN=C(C=O)C(=O)c2ccc(Br)cc2)c1 ZINC000100146639 219092248 /nfs/dbraw/zinc/09/22/48/219092248.db2.gz AFWHSCXDFCWFOK-CYVLTUHYSA-N 0 2 345.196 3.607 1 30 EHEFLN O=C1Nc2ccc(Cl)cc2C(=O)C1N=Nc1ccccc1[N+](=O)[O-] ZINC000072177524 216066605 /nfs/dbraw/zinc/06/66/05/216066605.db2.gz LWOAATASONQWCH-UYRXBGFRSA-N 0 2 344.714 3.501 1 30 EHEFLN O=Cc1cc(O)c(O)c(/C=N/n2c3ccccc3c3ccccc32)c1 ZINC000001661935 209776643 /nfs/dbraw/zinc/77/66/43/209776643.db2.gz DQRJHMWQZDAXNI-SRZZPIQSSA-N 0 2 330.343 3.900 1 30 EHEFLN