smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1c(N=Nc2nnn[n-]2)ccc2ccccc21 ZINC000100368089 183253129 /nfs/dbraw/zinc/25/31/29/183253129.db2.gz WTOMASUNAPBPMR-SEYXRHQNSA-N -1 0 240.226 2.474 40 10 BECBRM CCOc1ccc(N(C)[C@H](CC)C(=O)[O-])cc1 ZINC000260679548 350756944 /nfs/dbraw/zinc/75/69/44/350756944.db2.gz RGGIJMPJTPAIQH-GFCCVEGCSA-N -1 0 237.299 2.385 40 10 BECBRM COC(=O)c1sc(OCC(C)C)cc1[O-] ZINC000096510866 385246577 /nfs/dbraw/zinc/24/65/77/385246577.db2.gz QZALDTIHSHNFAF-UHFFFAOYSA-N -1 0 230.285 2.275 40 10 BECBRM CCCCCC(=O)C(=O)c1ccc(O)cc1[O-] ZINC000001563302 342703195 /nfs/dbraw/zinc/70/31/95/342703195.db2.gz XPGRGRKFZXQRJZ-UHFFFAOYSA-N -1 0 236.267 2.430 40 10 BECBRM O=C([O-])[C@@H]1CCCN1C(=O)/N=N\c1ccccc1 ZINC000104124574 384802727 /nfs/dbraw/zinc/80/27/27/384802727.db2.gz ZPMZURJRUKFCHI-DZOVYVGFSA-N -1 0 247.254 2.439 40 10 BECBRM O=C([O-])[C@@H]1CCCN1C(=O)/N=N/c1ccccc1 ZINC000004972412 526273733 /nfs/dbraw/zinc/27/37/33/526273733.db2.gz ZPMZURJRUKFCHI-NJERVBSYSA-N -1 0 247.254 2.439 40 10 BECBRM C/C(=C/c1ccc(N(C)C)cc1)C(=O)[O-] ZINC000005498561 342764728 /nfs/dbraw/zinc/76/47/28/342764728.db2.gz WXLUBRDUMYJXKW-HJWRWDBZSA-N -1 0 205.257 2.241 40 10 BECBRM O=C([O-])[C@H]1CCCN1C(=O)/N=N/c1ccccc1 ZINC000016951665 342917823 /nfs/dbraw/zinc/91/78/23/342917823.db2.gz ZPMZURJRUKFCHI-WBNXYMAISA-N -1 0 247.254 2.439 40 10 BECBRM CCOc1ccc(N(C)[C@@H](CC)C(=O)[O-])cc1 ZINC000224998771 386162773 /nfs/dbraw/zinc/16/27/73/386162773.db2.gz RGGIJMPJTPAIQH-LBPRGKRZSA-N -1 0 237.299 2.385 40 10 BECBRM O=C([O-])/C=C/c1ccc(N2CCCC2)cc1 ZINC000020526912 388651590 /nfs/dbraw/zinc/65/15/90/388651590.db2.gz JPWVQUNJAKZADY-VMPITWQZSA-N -1 0 217.268 2.385 40 10 BECBRM CCN(CC)c1ccc(N=Nc2nnn[n-]2)cc1 ZINC000012559250 384324678 /nfs/dbraw/zinc/32/46/78/384324678.db2.gz VWDQYYXKKLHIBC-OUKQBFOZSA-N -1 0 245.290 2.461 40 10 BECBRM CCOc1sc(C(=O)OC)c([O-])c1Cl ZINC000096510967 170606693 /nfs/dbraw/zinc/60/66/93/170606693.db2.gz UKVJZERGDSAGGW-UHFFFAOYSA-N -1 0 236.676 2.292 40 10 BECBRM C[C@@H](NN)c1cc(Cl)cc(Cl)c1[O-] ZINC000199536080 525569472 /nfs/dbraw/zinc/56/94/72/525569472.db2.gz CHFYJMOVFBAGIB-SCSAIBSYSA-N -1 0 221.087 2.223 40 10 BECBRM CCOc1ccc(N(CC)CCC(=O)[O-])cc1 ZINC000020133836 347410476 /nfs/dbraw/zinc/41/04/76/347410476.db2.gz HFEIZLLRPUQJSA-UHFFFAOYSA-N -1 0 237.299 2.386 40 10 BECBRM C/C(=C\c1ccc(N(C)C)cc1)C(=O)[O-] ZINC000012410424 188340914 /nfs/dbraw/zinc/34/09/14/188340914.db2.gz WXLUBRDUMYJXKW-CMDGGOBGSA-N -1 0 205.257 2.241 40 10 BECBRM COc1ccc(N(C)[C@H](C)C(=O)[O-])cc1Cl ZINC000260134288 384971096 /nfs/dbraw/zinc/97/10/96/384971096.db2.gz QCPFKPSZNSOTQJ-SSDOTTSWSA-N -1 0 243.690 2.258 40 10 BECBRM COc1ccc(C(=O)c2ccccc2)c([O-])c1O ZINC000001704046 342710197 /nfs/dbraw/zinc/71/01/97/342710197.db2.gz FUDSTWAOSUDFKD-UHFFFAOYSA-N -1 0 244.246 2.337 40 10 in-vitro BECBRM Cc1ccc(C=O)n1Cc1ccc(C(=O)[O-])cc1 ZINC000226032575 188010352 /nfs/dbraw/zinc/01/03/52/188010352.db2.gz DODGDHMPZDDDQB-UHFFFAOYSA-N -1 0 243.262 2.356 40 10 BECBRM Nc1ccc(Nc2ccc(C(=O)[O-])cn2)cc1 ZINC000070453843 384563376 /nfs/dbraw/zinc/56/33/76/384563376.db2.gz IZGUMDJOBGQVAQ-UHFFFAOYSA-N -1 0 229.239 2.106 40 10 BECBRM C[C@H](N=Nc1nnn[n-]1)N=Nc1ccccc1 ZINC000017024942 342919505 /nfs/dbraw/zinc/91/95/05/342919505.db2.gz NDSJCTZOWWRLBQ-QSYCZCMOSA-N -1 0 230.235 2.413 40 10 BECBRM O=C([O-])[C@H]1CCCN1C(=O)/N=N\c1ccccc1 ZINC000104124570 182535312 /nfs/dbraw/zinc/53/53/12/182535312.db2.gz ZPMZURJRUKFCHI-YAWLZAOSSA-N -1 0 247.254 2.439 40 10 BECBRM CC[C@H](C(=O)[O-])N(CC)c1ccc(OC)cc1 ZINC000224997907 171235957 /nfs/dbraw/zinc/23/59/57/171235957.db2.gz GRFRFUCGRAEDAP-GFCCVEGCSA-N -1 0 237.299 2.385 40 10 BECBRM CCOc1ccc(N(CC)[C@H](C)C(=O)[O-])cc1 ZINC000260677448 323107756 /nfs/dbraw/zinc/10/77/56/323107756.db2.gz FNBNZTBNMSDKIA-SNVBAGLBSA-N -1 0 237.299 2.385 40 10 BECBRM CCCN(c1ccc(OC)cc1)[C@H](C)C(=O)[O-] ZINC000260680955 323108972 /nfs/dbraw/zinc/10/89/72/323108972.db2.gz ZITUTFVQGHZEDM-SNVBAGLBSA-N -1 0 237.299 2.385 40 10 BECBRM Nc1ccc(Oc2ccc(C(=O)[O-])cc2)nc1 ZINC000015021050 342890886 /nfs/dbraw/zinc/89/08/86/342890886.db2.gz YRVUUSCJSWKUMK-UHFFFAOYSA-N -1 0 230.223 2.154 40 10 BECBRM Nc1ccc(Oc2ccc(CC(=O)[O-])cc2)nc1 ZINC000685937590 538763179 /nfs/dbraw/zinc/76/31/79/538763179.db2.gz LCGFKKNHKLZHCS-UHFFFAOYSA-N -1 0 244.250 2.083 40 10 BECBRM C[C@H](N=Nc1nnn[n-]1)N=Nc1ccccc1 ZINC000104167713 384807907 /nfs/dbraw/zinc/80/79/07/384807907.db2.gz NDSJCTZOWWRLBQ-ZRZICWAWSA-N -1 0 230.235 2.413 40 10 BECBRM CCCCC(=O)C(=O)c1ccc(O)cc1[O-] ZINC000001563291 388829691 /nfs/dbraw/zinc/82/96/91/388829691.db2.gz KNOULTNCRFHHED-UHFFFAOYSA-N -1 0 222.240 2.040 40 10 BECBRM CN(C)/N=N/c1ccc(/C=C/C(=O)[O-])cc1 ZINC000001565205 172353343 /nfs/dbraw/zinc/35/33/43/172353343.db2.gz UUAVEVPECFBWHW-WPLHEFJGSA-N -1 0 219.244 2.345 40 10 BECBRM Nc1ccc(Oc2cccc(CC(=O)[O-])c2)nc1 ZINC000685937875 538761175 /nfs/dbraw/zinc/76/11/75/538761175.db2.gz YELPFZZCUNADDL-UHFFFAOYSA-N -1 0 244.250 2.083 40 10 BECBRM CCN(CC(=O)[O-])c1ccc(OC)c(Cl)c1 ZINC000076626324 384061965 /nfs/dbraw/zinc/06/19/65/384061965.db2.gz VBPKQLNOAHTAEI-UHFFFAOYSA-N -1 0 243.690 2.260 40 10 BECBRM CCOc1ccc(N(C)CCCC(=O)[O-])cc1 ZINC000157314311 385495986 /nfs/dbraw/zinc/49/59/86/385495986.db2.gz ZGDDQJMYLJDDJZ-UHFFFAOYSA-N -1 0 237.299 2.386 40 10 BECBRM O=C([O-])c1ccc(N=NSCCO)cc1 ZINC000254817247 385695222 /nfs/dbraw/zinc/69/52/22/385695222.db2.gz XQYXSDKECFGYPC-UHFFFAOYSA-N -1 0 226.257 2.109 40 10 BECBRM CCOc1ccc(N(CC)[C@@H](C)C(=O)[O-])cc1 ZINC000224998826 386162294 /nfs/dbraw/zinc/16/22/94/386162294.db2.gz FNBNZTBNMSDKIA-JTQLQIEISA-N -1 0 237.299 2.385 40 10 BECBRM CC[C@@H](C(=O)[O-])N(CC)c1ccc(OC)cc1 ZINC000224997872 386162607 /nfs/dbraw/zinc/16/26/07/386162607.db2.gz GRFRFUCGRAEDAP-LBPRGKRZSA-N -1 0 237.299 2.385 40 10 BECBRM CCN(CC)c1ccc(/C=C/C(=O)[O-])c(O)c1 ZINC000060206924 384448388 /nfs/dbraw/zinc/44/83/88/384448388.db2.gz VWBFGYKRYYRVTH-SOFGYWHQSA-N -1 0 235.283 2.336 40 10 BECBRM CCN(CCCC(=O)[O-])c1ccc(OC)cc1 ZINC000224997816 386162463 /nfs/dbraw/zinc/16/24/63/386162463.db2.gz RHHAUKWVXQBTQH-UHFFFAOYSA-N -1 0 237.299 2.386 40 10 BECBRM COc1ccc(N(C)[C@@H](C)C(=O)[O-])cc1Cl ZINC000225002540 175136090 /nfs/dbraw/zinc/13/60/90/175136090.db2.gz QCPFKPSZNSOTQJ-ZETCQYMHSA-N -1 0 243.690 2.258 40 10 BECBRM Nc1ccc(Oc2ccccc2C(=O)[O-])nc1 ZINC000685937269 538758411 /nfs/dbraw/zinc/75/84/11/538758411.db2.gz FMWCPOFAZDFFAL-UHFFFAOYSA-N -1 0 230.223 2.154 40 10 BECBRM O=[N+]([O-])c1cc2ccccc2c(O)c1[O-] ZINC000061887498 385144279 /nfs/dbraw/zinc/14/42/79/385144279.db2.gz MAPFDDLIANARRO-UHFFFAOYSA-N -1 0 205.169 2.159 40 10 BECBRM CCCN(CC(=O)[O-])c1ccc(OCC)cc1 ZINC000224999002 169098982 /nfs/dbraw/zinc/09/89/82/169098982.db2.gz LOZQBSLJMFVEHH-UHFFFAOYSA-N -1 0 237.299 2.386 40 10 BECBRM C[C@H](N=Nc1nnn[n-]1)N=Nc1ccccc1 ZINC000104167716 384807724 /nfs/dbraw/zinc/80/77/24/384807724.db2.gz NDSJCTZOWWRLBQ-WBKIZCIFSA-N -1 0 230.235 2.413 40 10 BECBRM C[C@H](NN)c1cc(Cl)cc(Cl)c1[O-] ZINC000199536066 525497423 /nfs/dbraw/zinc/49/74/23/525497423.db2.gz CHFYJMOVFBAGIB-BYPYZUCNSA-N -1 0 221.087 2.223 40 10 BECBRM Nc1nc(Cl)c(N=Nc2ccccc2)c(=O)[n-]1 ZINC000017040165 342919755 /nfs/dbraw/zinc/91/97/55/342919755.db2.gz KQEFVDTYQOKIKO-FOCLMDBBSA-N -1 0 249.661 2.421 40 10 BECBRM Nc1ccc(Oc2cccc(C(=O)[O-])c2)nc1 ZINC000685937238 538758345 /nfs/dbraw/zinc/75/83/45/538758345.db2.gz CYDMFRGUAAMPDS-UHFFFAOYSA-N -1 0 230.223 2.154 40 10 BECBRM Oc1ccc2ccccc2c1N=Nc1nnn[n-]1 ZINC000103780443 183284437 /nfs/dbraw/zinc/28/44/37/183284437.db2.gz NWCCNBZJEHBRTP-SEYXRHQNSA-N -1 0 240.226 2.474 40 10 BECBRM CCCN(c1ccc(OC)cc1)[C@@H](C)C(=O)[O-] ZINC000224997964 169182262 /nfs/dbraw/zinc/18/22/62/169182262.db2.gz ZITUTFVQGHZEDM-JTQLQIEISA-N -1 0 237.299 2.385 40 10 BECBRM Nc1nc(Cl)c(N=Nc2ccccc2)c(=O)[n-]1 ZINC000101410775 384673626 /nfs/dbraw/zinc/67/36/26/384673626.db2.gz KQEFVDTYQOKIKO-NXVVXOECSA-N -1 0 249.661 2.421 40 10 BECBRM CN(C)/N=N/c1ccc(/C=C\C(=O)[O-])cc1 ZINC000017106026 172353328 /nfs/dbraw/zinc/35/33/28/172353328.db2.gz UUAVEVPECFBWHW-UIOQUTRASA-N -1 0 219.244 2.345 40 10 BECBRM