smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(S(=O)(=O)NCc2cc(Cl)cc(Cl)c2[O-])c(Br)c1 ZINC001309559740 1070857194 /nfs/dbraw/zinc/85/71/94/1070857194.db2.gz KKLDQDRWZKQXNR-UHFFFAOYSA-N -1 0 456.101 3.848 20 10 JHCDRM CCn1c(=O)c2ccc(C(=O)N(Cc3ccc(N(C)C)cc3)C[C@@H]3CCCO3)cc2[n-]c1=S ZINC000756270105 1070998576 /nfs/dbraw/zinc/99/85/76/1070998576.db2.gz USNPJUJFOWHGSN-FQEVSTJZSA-N -1 0 466.607 3.593 20 10 JHCDRM O=S(=O)([N-]Cc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cc2cc(F)ccc2o1 ZINC001309071236 1070522678 /nfs/dbraw/zinc/52/26/78/1070522678.db2.gz WYHTWGFWRCOVMG-UHFFFAOYSA-N -1 0 458.433 3.906 20 10 JHCDRM CCOC(=O)C[C@@H](C(F)(F)F)S(=O)(=O)[N-]Cc1ccc(N(C)C2CCCCC2)cc1 ZINC001309111126 1070545417 /nfs/dbraw/zinc/54/54/17/1070545417.db2.gz VRLISQAQIHLKPE-SFHVURJKSA-N -1 0 450.523 3.759 20 10 JHCDRM Cc1ccc(S(=O)(=O)Nc2ccc([N-]S(=O)(=O)c3cccc(F)c3F)cc2)cc1[N+](=O)[O-] ZINC000751260222 1069596809 /nfs/dbraw/zinc/59/68/09/1069596809.db2.gz BDDZZJVCXRVPLC-UHFFFAOYSA-N -1 0 483.474 3.783 20 10 JHCDRM CCOC(=O)c1cc(S(=O)(=O)NCc2cc(Cl)cc(Cl)c2[O-])cnc1C(F)F ZINC001309560247 1070858291 /nfs/dbraw/zinc/85/82/91/1070858291.db2.gz NSDJXLAZNQRQBP-UHFFFAOYSA-N -1 0 455.266 3.687 20 10 JHCDRM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2c(F)cccc2F)NC(=O)OC(C)(C)C)cc1 ZINC001309443837 1070774066 /nfs/dbraw/zinc/77/40/66/1070774066.db2.gz GUORTJCPEZXHQV-SFHVURJKSA-N -1 0 455.527 3.575 20 10 JHCDRM Cc1cc(C(=O)Nc2ccc(-c3nc(=O)o[n-]3)cc2)c(C)n1-c1ccc(Br)cn1 ZINC001306828519 1069646349 /nfs/dbraw/zinc/64/63/49/1069646349.db2.gz XGJQYAANIYYQKR-UHFFFAOYSA-N -1 0 454.284 3.847 20 10 JHCDRM CCOC(=O)c1ccc(N2CCN(Cc3cc(Cl)cc(Br)c3[O-])CC2)nc1 ZINC001308650992 1070409865 /nfs/dbraw/zinc/40/98/65/1070409865.db2.gz QHEJLOXZVSUIBD-UHFFFAOYSA-N -1 0 454.752 3.702 20 10 JHCDRM Cc1cc(C[N-]S(=O)(=O)c2cc(S(C)(=O)=O)sc2Cl)c(C)n1-c1ccccc1 ZINC001309749281 1070952590 /nfs/dbraw/zinc/95/25/90/1070952590.db2.gz KZZSAXFQXLFKCM-UHFFFAOYSA-N -1 0 459.014 3.691 20 10 JHCDRM CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2c(F)cccc2F)NC(=O)OC(C)(C)C)cc1 ZINC001309443836 1070774264 /nfs/dbraw/zinc/77/42/64/1070774264.db2.gz GUORTJCPEZXHQV-GOSISDBHSA-N -1 0 455.527 3.575 20 10 JHCDRM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NCc1cc(Cl)cc(Cl)c1[O-] ZINC001309560542 1070857959 /nfs/dbraw/zinc/85/79/59/1070857959.db2.gz QDYHUCFYCMRGLJ-UHFFFAOYSA-N -1 0 456.101 3.848 20 10 JHCDRM C[C@@H]1CN(c2ccc(OC(F)(F)F)cc2)C[C@H](C)N1S(=O)(=O)c1cccc2c1C[C@H](C(=O)[O-])C2 ZINC000043130440 525068064 /nfs/dbraw/zinc/06/80/64/525068064.db2.gz FNUIAXIWDUBUGM-HLLBOEOZSA-N -1 0 498.523 3.673 20 10 investigational JHCDRM Cc1cc(C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003346415 194293344 /nfs/dbraw/zinc/29/33/44/194293344.db2.gz JCQDKRFVLBRLGI-UHFFFAOYSA-N -1 0 467.428 3.987 20 10 JHCDRM O=S(=O)(NCc1cc(Cl)cc(Cl)c1[O-])c1cc(Br)cc2c1OCC2 ZINC001309558056 1070855100 /nfs/dbraw/zinc/85/51/00/1070855100.db2.gz CAJHCTFGYGVVHW-UHFFFAOYSA-N -1 0 453.141 3.875 20 10 JHCDRM CCCS(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OCCCC(=O)[O-])c(Cl)c2)cc1 ZINC000751272331 1069602860 /nfs/dbraw/zinc/60/28/60/1069602860.db2.gz PGESGQAERMIEEQ-UHFFFAOYSA-N -1 0 490.987 3.536 20 10 JHCDRM COc1cc(OC)cc([C@H](NCc2cc(Br)cc(F)c2[O-])c2nccn2C)c1 ZINC001308191900 1070339675 /nfs/dbraw/zinc/33/96/75/1070339675.db2.gz PXBSEWCIVGMUSU-SFHVURJKSA-N -1 0 450.308 3.924 20 10 JHCDRM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc(Br)c1OC(F)F ZINC000750896548 1069240897 /nfs/dbraw/zinc/24/08/97/1069240897.db2.gz QVXIRAOLWOFGLJ-BJMVGYQFSA-N -1 0 468.297 3.735 20 10 JHCDRM Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3cc(C(=O)[O-])cc(F)c3C)cc2)cc1 ZINC000751261690 1069596741 /nfs/dbraw/zinc/59/67/41/1069596741.db2.gz WUENUVRHMNSUOG-UHFFFAOYSA-N -1 0 478.523 3.742 20 10 JHCDRM O=C(NCc1ccc(N2CC=CC2)cc1)Nc1cccc(S(=O)(=O)[N-]c2nccs2)c1 ZINC001310376154 1071351111 /nfs/dbraw/zinc/35/11/11/1071351111.db2.gz CDAIKHRKFJIWPQ-UHFFFAOYSA-N -1 0 455.565 3.642 20 10 JHCDRM CCOc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc(Br)c1OC(F)F ZINC000750896552 1069241003 /nfs/dbraw/zinc/24/10/03/1069241003.db2.gz QVXIRAOLWOFGLJ-YHYXMXQVSA-N -1 0 468.297 3.735 20 10 JHCDRM CC[C@H](C)NS(=O)(=O)c1cccc(NC(=O)NCc2cccc(Br)c2O)c1 ZINC001310408634 1071372462 /nfs/dbraw/zinc/37/24/62/1071372462.db2.gz MEHNJXNLXMLKCU-LBPRGKRZSA-N -1 0 456.362 3.553 20 10 JHCDRM O=C(CN1CCOCC1)Nc1ccc(NCc2cc(Cl)cc(Br)c2[O-])cc1 ZINC001308315399 1070354800 /nfs/dbraw/zinc/35/48/00/1070354800.db2.gz QWUPFHBXTRPUOM-UHFFFAOYSA-N -1 0 454.752 3.691 20 10 JHCDRM CCn1c(=O)c2ccc(C(=O)N(Cc3ccc(N(C)C)cc3)C[C@H]3CCCO3)cc2[n-]c1=S ZINC000756270129 1070999483 /nfs/dbraw/zinc/99/94/83/1070999483.db2.gz USNPJUJFOWHGSN-HXUWFJFHSA-N -1 0 466.607 3.593 20 10 JHCDRM COc1cc(OC)cc([C@@H](NCc2cc(Br)cc(F)c2[O-])c2nccn2C)c1 ZINC001308191899 1070339384 /nfs/dbraw/zinc/33/93/84/1070339384.db2.gz PXBSEWCIVGMUSU-GOSISDBHSA-N -1 0 450.308 3.924 20 10 JHCDRM CCOC(=O)C[C@H](C(F)(F)F)S(=O)(=O)[N-]Cc1ccc(N(C)C2CCCCC2)cc1 ZINC001309111125 1070544747 /nfs/dbraw/zinc/54/47/47/1070544747.db2.gz VRLISQAQIHLKPE-GOSISDBHSA-N -1 0 450.523 3.759 20 10 JHCDRM O=C(c1ccccc1[N+](=O)[O-])N1CCN(Cc2cc(Cl)cc(Br)c2[O-])CC1 ZINC001308778373 1070437379 /nfs/dbraw/zinc/43/73/79/1070437379.db2.gz HAABKQSAQOGEQB-UHFFFAOYSA-N -1 0 454.708 3.674 20 10 JHCDRM CC[C@@H](C)NS(=O)(=O)c1cccc(NC(=O)NCc2cccc(Br)c2O)c1 ZINC001310408632 1071372851 /nfs/dbraw/zinc/37/28/51/1071372851.db2.gz MEHNJXNLXMLKCU-GFCCVEGCSA-N -1 0 456.362 3.553 20 10 JHCDRM