smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2ccc([O-])c(O)c2C(=O)N1Cc1ccc(Cl)c(F)c1 ZINC000042921759 183318470 /nfs/dbraw/zinc/31/84/70/183318470.db2.gz JHNMZEFCLAEZMM-UHFFFAOYSA-N -1 3 321.691 2.687 1 10 DFCFHM CC(=O)N1N=C(c2ccccc2[O-])C[C@H]1c1ccc(O)c(O)c1 ZINC000095588411 185382190 /nfs/dbraw/zinc/38/21/90/185382190.db2.gz YZFZPKWYYSHLAW-AWEZNQCLSA-N -1 3 312.325 2.501 1 10 DFCFHM COc1ccc2c(=O)c(-c3ccc(O)c(O)c3)coc2c1[O-] ZINC000064560620 184300296 /nfs/dbraw/zinc/30/02/96/184300296.db2.gz TVPSMYDMCPBQFX-UHFFFAOYSA-N -1 3 300.266 2.585 1 10 DFCFHM Cc1cc(C=C[N+](=O)[O-])c(C)n1-c1cccc(-c2nnn[n-]2)c1 ZINC000073196180 191290587 /nfs/dbraw/zinc/29/05/87/191290587.db2.gz ADSRTAWXDVXJPP-VOTSOKGWSA-N -1 3 310.317 2.522 1 10 DFCFHM Cc1cc(C=C[N+](=O)[O-])c(C)n1-c1cccc(-c2nn[n-]n2)c1 ZINC000073196180 191290588 /nfs/dbraw/zinc/29/05/88/191290588.db2.gz ADSRTAWXDVXJPP-VOTSOKGWSA-N -1 3 310.317 2.522 1 10 DFCFHM O=C1c2ccc([O-])c(O)c2C(=O)N1Cc1c(F)cccc1Cl ZINC000042922647 183318072 /nfs/dbraw/zinc/31/80/72/183318072.db2.gz HVEVJFNVVDKQDX-UHFFFAOYSA-N -1 3 321.691 2.687 1 10 DFCFHM COc1cc([O-])c2c(c1)C[C@@H](c1ccc(O)c(O)c1)CC2=O ZINC000095586407 185381488 /nfs/dbraw/zinc/38/14/88/185381488.db2.gz FLADMORRGKOTND-SNVBAGLBSA-N -1 3 300.310 2.725 1 10 DFCFHM COC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccccc2[O-])N1 ZINC000073278771 191299795 /nfs/dbraw/zinc/29/97/95/191299795.db2.gz XAVCGIXOYOYBPX-NVXWUHKLSA-N -1 3 322.364 2.650 1 10 DFCFHM O=C1c2ccc([O-])c(O)c2C(=O)N1Cc1cc(Cl)ccc1F ZINC000043024656 183331312 /nfs/dbraw/zinc/33/13/12/183331312.db2.gz JSDKOSHAGVSPRD-UHFFFAOYSA-N -1 3 321.691 2.687 1 10 DFCFHM CC(=O)N1N=C(c2ccc(O)cc2[O-])C[C@H]1c1cccc(O)c1 ZINC000095590909 185381985 /nfs/dbraw/zinc/38/19/85/185381985.db2.gz BMRZTRKGKVEFJG-INIZCTEOSA-N -1 3 312.325 2.501 1 10 DFCFHM O=C1c2ccc([O-])c(O)c2C(=O)N1Cc1ccc(F)cc1Cl ZINC000042923092 183319067 /nfs/dbraw/zinc/31/90/67/183319067.db2.gz HQZMNBKIMPEIKS-UHFFFAOYSA-N -1 3 321.691 2.687 1 10 DFCFHM O=C1c2ccc([O-])c(O)c2C(=O)N1Cc1ccc(F)c(Cl)c1 ZINC000042922561 183318653 /nfs/dbraw/zinc/31/86/53/183318653.db2.gz RZMMKEUISXPWCN-UHFFFAOYSA-N -1 3 321.691 2.687 1 10 in-vitro DFCFHM O=C1c2c(ccc(O)c2[O-])CN1Cc1cc(F)c(F)cc1F ZINC000043009810 183326805 /nfs/dbraw/zinc/32/68/05/183326805.db2.gz DFDSKQZNMKSUIX-UHFFFAOYSA-N -1 3 309.243 2.671 1 10 DFCFHM O=C1c2c(ccc(O)c2[O-])CN1Cc1cc(F)c(F)c(F)c1 ZINC000043071689 183334616 /nfs/dbraw/zinc/33/46/16/183334616.db2.gz BXSIXLZBTIYFCW-UHFFFAOYSA-N -1 3 309.243 2.671 1 10 DFCFHM O=C1c2ccc([O-])c(O)c2C(=O)N1Cc1cccc(Cl)c1F ZINC000043023318 183330602 /nfs/dbraw/zinc/33/06/02/183330602.db2.gz WMFOJSRDGWZYSC-UHFFFAOYSA-N -1 3 321.691 2.687 1 10 in-vitro DFCFHM O=C1c2cccc([O-])c2C2=N[C@H](CCCCO)Oc3cccc1c32 ZINC000096937628 185392892 /nfs/dbraw/zinc/39/28/92/185392892.db2.gz QVCZBMZMICRYNO-HNNXBMFYSA-N -1 3 323.348 2.655 1 10 DFCFHM O=c1oc(Oc2ccc(Cl)cc2)nn1-c1ccc([O-])c(O)c1 ZINC000043206281 183344488 /nfs/dbraw/zinc/34/44/88/183344488.db2.gz NLWUQNVDUOHGIP-UHFFFAOYSA-N -1 3 320.688 2.682 1 10 in-vitro DFCFHM CNc1[nH]c(=O)[n-]c(=O)c1N=Nc1cc(Cl)ccc1Cl ZINC000096892594 185390405 /nfs/dbraw/zinc/39/04/05/185390405.db2.gz OVEGSKXJSWZKPL-ZCXUNETKSA-N -1 3 314.132 2.827 1 10 DFCFHM COc1cc2occ(-c3ccc(O)c([O-])c3)c(=O)c2cc1OC ZINC000064573587 184300636 /nfs/dbraw/zinc/30/06/36/184300636.db2.gz KUNCGTYSPIQFJV-UHFFFAOYSA-N -1 3 314.293 2.888 1 10 DFCFHM COc1ccc(C2=Cc3cc(O)c(O)cc3OC2)c(OC)c1[O-] ZINC000014645858 560223571 /nfs/dbraw/zinc/22/35/71/560223571.db2.gz SSQZVXWYVVNXKO-UHFFFAOYSA-N -1 3 316.309 2.754 1 10 in-vitro DFCFHM O=C1c2c(cc(O)c(O)c2[O-])CN1Cc1ccc(F)c(Cl)c1 ZINC000095563866 185380356 /nfs/dbraw/zinc/38/03/56/185380356.db2.gz BXVLAASPBZGLQH-UHFFFAOYSA-N -1 3 323.707 2.752 1 10 DFCFHM COc1cc2c(cc1[O-])O[C@@H](c1ccc(O)c(O)c1)CC2=O ZINC000014728370 560225283 /nfs/dbraw/zinc/22/52/83/560225283.db2.gz LHUSIUJRMSQNJO-CQSZACIVSA-N -1 3 302.282 2.519 1 10 biogenic,in-vitro DFCFHM O=C(Nc1nc2ccc(O)cc2s1)c1cccc(O)c1[O-] ZINC000040567163 183103958 /nfs/dbraw/zinc/10/39/58/183103958.db2.gz XCCPMZRKXGKEID-UHFFFAOYSA-N -1 3 302.311 2.665 1 10 DFCFHM CC(=O)N1N=C(c2ccc(O)cc2[O-])C[C@@H]1c1cccc(O)c1 ZINC000095590910 185381988 /nfs/dbraw/zinc/38/19/88/185381988.db2.gz BMRZTRKGKVEFJG-MRXNPFEDSA-N -1 3 312.325 2.501 1 10 DFCFHM O=C1c2c(ccc(O)c2[O-])CN1Cc1c(F)ccc(F)c1F ZINC000042922968 183319053 /nfs/dbraw/zinc/31/90/53/183319053.db2.gz UCHNDNMCLRHSMM-UHFFFAOYSA-N -1 3 309.243 2.671 1 10 DFCFHM COC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccccc2[O-])N1 ZINC000073278767 191299997 /nfs/dbraw/zinc/29/99/97/191299997.db2.gz XAVCGIXOYOYBPX-WBVHZDCISA-N -1 3 322.364 2.650 1 10 DFCFHM Nc1ccc(C[C@@H](N)c2csc([N-]c3ncccn3)n2)cc1 ZINC000061897145 184193725 /nfs/dbraw/zinc/19/37/25/184193725.db2.gz QCAXBFJHQPBNGN-GFCCVEGCSA-N -1 3 312.402 2.501 3 10 DFCFHM [O-]c1cc(O)ccc1-c1nnc(-c2ccc(O)c(O)c2)s1 ZINC000095590234 185382164 /nfs/dbraw/zinc/38/21/64/185382164.db2.gz WCWJMCVRJVZEQB-UHFFFAOYSA-N -1 3 302.311 2.695 1 10 DFCFHM CC(=O)N1N=C(c2ccccc2[O-])C[C@@H]1c1ccc(O)c(O)c1 ZINC000095588412 185381914 /nfs/dbraw/zinc/38/19/14/185381914.db2.gz YZFZPKWYYSHLAW-CQSZACIVSA-N -1 3 312.325 2.501 1 10 DFCFHM COc1cc(-c2oc3cc(=O)cc([O-])c-3cc2O)cc(O)c1O ZINC000003954302 181058892 /nfs/dbraw/zinc/05/88/92/181058892.db2.gz AFOLOMGWVXKIQL-UHFFFAOYSA-O -1 3 317.273 2.918 1 10 in-man,metabolite DFCFHM O=[N+]([O-])c1cnc(Sc2nc3ccc([N+](=O)[O-])cc3[n-]2)s1 ZINC000040914845 183147773 /nfs/dbraw/zinc/14/77/73/183147773.db2.gz SHCVDDMBCPQDHD-UHFFFAOYSA-N -1 3 323.315 2.987 1 10 DFCFHM O=[N+]([O-])c1cnc(Sc2nc3cc([N+](=O)[O-])ccc3[n-]2)s1 ZINC000040914845 183147775 /nfs/dbraw/zinc/14/77/75/183147775.db2.gz SHCVDDMBCPQDHD-UHFFFAOYSA-N -1 3 323.315 2.987 1 10 DFCFHM O=C1c2ccc3cc(CO)cc([O-])c3c2C(=O)c2cccc(O)c21 ZINC000004654728 560199074 /nfs/dbraw/zinc/19/90/74/560199074.db2.gz QPPVCGOBYRQSAG-UHFFFAOYSA-N -1 3 320.300 2.519 1 10 in-vitro DFCFHM O=c1nc(-c2ccc([O-])c(O)c2)[nH]c2sc3c(c21)CCC3 ZINC000096907906 185390848 /nfs/dbraw/zinc/39/08/48/185390848.db2.gz IMKAGIWATGZXJM-UHFFFAOYSA-N -1 3 300.339 2.552 1 10 DFCFHM O=C1c2ccc([O-])c(O)c2C(=O)N1Cc1cccc(Cl)c1 ZINC000043011297 183327644 /nfs/dbraw/zinc/32/76/44/183327644.db2.gz GIWDZOFKUWCBCJ-UHFFFAOYSA-N -1 3 303.701 2.547 1 10 DFCFHM Nc1ccc(C[C@H](N)c2csc([N-]c3ncccn3)n2)cc1 ZINC000061897146 184193771 /nfs/dbraw/zinc/19/37/71/184193771.db2.gz QCAXBFJHQPBNGN-LBPRGKRZSA-N -1 3 312.402 2.501 3 10 DFCFHM O=c1[nH]c2c(ccc3cc4c(cc32)OCO4)c2cc([O-])c(O)cc12 ZINC000095485910 560061794 /nfs/dbraw/zinc/06/17/94/560061794.db2.gz MVKJGDVWUACEIG-UHFFFAOYSA-N -1 3 321.288 2.974 1 10 biogenic,in-vitro DFCFHM COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=Cc1ccco1 ZINC000096922570 185391742 /nfs/dbraw/zinc/39/17/42/185391742.db2.gz XNMPHWYNUPTLKW-UVTDQMKNSA-N -1 3 310.309 2.629 1 10 DFCFHM [O-]c1cc(Br)c2c3cc(O)c(O)cc3[nH]c2c1O ZINC000003834098 181047888 /nfs/dbraw/zinc/04/78/88/181047888.db2.gz DXWSNAMLCDXRDY-UHFFFAOYSA-N -1 3 310.103 2.906 1 10 DFCFHM O=C1c2cccc([O-])c2C2=N[C@@H](CCCCO)Oc3cccc1c32 ZINC000096937629 185393043 /nfs/dbraw/zinc/39/30/43/185393043.db2.gz QVCZBMZMICRYNO-OAHLLOKOSA-N -1 3 323.348 2.655 1 10 DFCFHM O=C1c2c(ccc(O)c2[O-])CN1Cc1ccc(F)c(F)c1F ZINC000043011312 183327509 /nfs/dbraw/zinc/32/75/09/183327509.db2.gz JXDHAQHESHLIOQ-UHFFFAOYSA-N -1 3 309.243 2.671 1 10 DFCFHM