smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1nc(-n2cccc2C(=O)C(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001533884 561676640 /nfs/dbraw/zinc/67/66/40/561676640.db2.gz MGSBGAVGFLLRDU-UHFFFAOYSA-N -2 3 549.513 4.965 1 0 KJAFHL CCCc1nc(-n2cccc2C(=O)C(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001533884 561676638 /nfs/dbraw/zinc/67/66/38/561676638.db2.gz MGSBGAVGFLLRDU-UHFFFAOYSA-N -2 3 549.513 4.965 1 0 KJAFHL CCOC(=O)c1cc2c3c(c([O-])c(OC)c2s1)N(C(=O)c1cc2c4c(c([O-])c(OC)c2s1)N(C(C)=O)CC4)CC3 ZINC000001619624 561677785 /nfs/dbraw/zinc/67/77/85/561677785.db2.gz DBHKAVVBCKMIGD-UHFFFAOYSA-N -2 3 582.656 4.833 1 0 KJAFHL O=c1c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3Cl)ccc2ncn1[N-]S(=O)(=O)c1cccc2ccccc21 ZINC000001651086 561678503 /nfs/dbraw/zinc/67/85/03/561678503.db2.gz QHJRQZOTBSXMQX-UHFFFAOYSA-N -2 3 575.455 4.590 1 0 KJAFHL CCCCc1nc2ccc([C@H]3CC(C(=O)[O-])=NO3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003843006 561684099 /nfs/dbraw/zinc/68/40/99/561684099.db2.gz WHSOUMJBGANKTK-AREMUKBSSA-N -2 3 549.591 4.537 1 0 KJAFHL CCCCc1nc2ccc([C@H]3CC(C(=O)[O-])=NO3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003843006 561684097 /nfs/dbraw/zinc/68/40/97/561684097.db2.gz WHSOUMJBGANKTK-AREMUKBSSA-N -2 3 549.591 4.537 1 0 KJAFHL CC(C)C[C@H](N[C@@H](CCc1cccc2ccccc21)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000003931916 561687702 /nfs/dbraw/zinc/68/77/02/561687702.db2.gz CEWALNPBFDYZAE-HZFUHODCSA-N -3 3 565.607 4.574 1 0 KJAFHL CCOP(=O)(Cc1ccc(NC(=O)[C@@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)c2ccc(OC)cc2)cc1)OCC ZINC000003939253 561689017 /nfs/dbraw/zinc/68/90/17/561689017.db2.gz CDJVEGFGUHCFGR-JDXGNMNLSA-N -2 3 649.703 4.716 1 0 KJAFHL C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N([C@@H](Cc1ccccc1)C(=O)[O-])C3)O2 ZINC000003961382 561691195 /nfs/dbraw/zinc/69/11/95/561691195.db2.gz MUPAWUGNYWIXIO-MOPWFKMTSA-N -2 3 533.665 4.951 1 0 KJAFHL COc1ccc([C@H]2Oc3c(cccc3-c3c(=O)c4c([O-])cc([O-])cc4oc3-c3ccc(O)cc3)C(=O)[C@H]2O)cc1O ZINC000005853658 561699699 /nfs/dbraw/zinc/69/96/99/561699699.db2.gz LIXLQHZDLFCVIN-PQHLKRTFSA-N -2 3 554.507 4.635 1 0 KJAFHL COc1ccc([C@H]2Oc3c(cccc3-c3c(=O)c4c([O-])cc([O-])cc4oc3-c3ccc(O)cc3)C(=O)[C@@H]2O)cc1O ZINC000005853662 561699709 /nfs/dbraw/zinc/69/97/09/561699709.db2.gz LIXLQHZDLFCVIN-MFMCTBQISA-N -2 3 554.507 4.635 1 0 KJAFHL COc1ccc([C@@H]2Oc3c(cccc3-c3c(=O)c4c([O-])cc([O-])cc4oc3-c3ccc(O)cc3)C(=O)[C@H]2O)cc1O ZINC000005853664 561699680 /nfs/dbraw/zinc/69/96/80/561699680.db2.gz LIXLQHZDLFCVIN-DGPALRBDSA-N -2 3 554.507 4.635 1 0 KJAFHL COC(=O)c1ccc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4ccc(C(=O)OC)cc4[O-])cc3)cc2)c([O-])c1 ZINC000012403129 561710585 /nfs/dbraw/zinc/71/05/85/561710585.db2.gz PGDNGIHIYILZHE-UHFFFAOYSA-N -2 3 540.528 4.843 1 0 KJAFHL O=C(N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)[C@H](CCCc1ccccc1)CP(=O)([O-])[O-] ZINC000013558489 561719331 /nfs/dbraw/zinc/71/93/31/561719331.db2.gz OXBBHJALLZTSBF-SXOMAYOGSA-N -2 3 528.630 4.617 1 0 KJAFHL CCCCc1nc(C)n(Cc2occc2C(=O)[O-])c(=O)c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013744589 561726591 /nfs/dbraw/zinc/72/65/91/561726591.db2.gz WWQQLYKZONSZCD-UHFFFAOYSA-N -2 3 524.581 4.672 1 0 KJAFHL CCCCc1nc(C)n(Cc2occc2C(=O)[O-])c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013744589 561726589 /nfs/dbraw/zinc/72/65/89/561726589.db2.gz WWQQLYKZONSZCD-UHFFFAOYSA-N -2 3 524.581 4.672 1 0 KJAFHL O=C([O-])[C@H](Cc1ccc2c(c1)oc1ccccc12)N[C@@H](CCc1cccc2cccnc21)P(=O)([O-])[O-] ZINC000013805043 561731355 /nfs/dbraw/zinc/73/13/55/561731355.db2.gz AVFZYNJSZQOSLL-WIOPSUGQSA-N -3 3 504.479 4.856 1 0 KJAFHL O=C([O-])[C@H](Cc1ccc2c(c1)oc1ccccc12)N[C@H](CCc1cccc2cccnc21)P(=O)([O-])[O-] ZINC000013805046 561731365 /nfs/dbraw/zinc/73/13/65/561731365.db2.gz AVFZYNJSZQOSLL-DHLKQENFSA-N -3 3 504.479 4.856 1 0 KJAFHL CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)nc2c(ccc(F)c2C(=O)[O-])[n+]1[O-] ZINC000013832527 561733570 /nfs/dbraw/zinc/73/35/70/561733570.db2.gz KEAFTSPISAWNMW-UHFFFAOYSA-N -2 3 500.490 4.688 1 0 KJAFHL CCCCc1c(Oc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)nc2c(ccc(F)c2C(=O)[O-])[n+]1[O-] ZINC000013832527 561733568 /nfs/dbraw/zinc/73/35/68/561733568.db2.gz KEAFTSPISAWNMW-UHFFFAOYSA-N -2 3 500.490 4.688 1 0 KJAFHL CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)nc2c(ccc(OC)c2C(=O)[O-])[n+]1[O-] ZINC000013832528 561733617 /nfs/dbraw/zinc/73/36/17/561733617.db2.gz GQAPDOHFUZZWFY-UHFFFAOYSA-N -2 3 512.526 4.557 1 0 KJAFHL CCCCc1c(Oc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)nc2c(ccc(OC)c2C(=O)[O-])[n+]1[O-] ZINC000013832528 561733616 /nfs/dbraw/zinc/73/36/16/561733616.db2.gz GQAPDOHFUZZWFY-UHFFFAOYSA-N -2 3 512.526 4.557 1 0 KJAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1[N-]S(=O)(=O)C(F)(F)F ZINC000013832862 561733744 /nfs/dbraw/zinc/73/37/44/561733744.db2.gz JCIWYBSLBBKTQW-UHFFFAOYSA-N -2 3 517.537 4.607 1 0 KJAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1[N-]S(=O)(=O)C(F)(F)F ZINC000013832862 561733742 /nfs/dbraw/zinc/73/37/42/561733742.db2.gz JCIWYBSLBBKTQW-UHFFFAOYSA-N -2 3 517.537 4.607 1 0 KJAFHL Cc1ccc(CCC[C@H](CP(=O)([O-])[O-])C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1 ZINC000014276753 561738932 /nfs/dbraw/zinc/73/89/32/561738932.db2.gz PNOAVGXEWQIVLB-IZLXSDGUSA-N -2 3 542.657 4.926 1 0 KJAFHL CC(C)C[C@H](N[C@H](CCc1cccc2ccccc21)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000014276933 561738907 /nfs/dbraw/zinc/73/89/07/561738907.db2.gz CEWALNPBFDYZAE-KCHLEUMXSA-N -3 3 565.607 4.574 1 0 KJAFHL CCCCc1nc2ccc([C@@H]3CC(C(=O)[O-])=NO3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000014278362 561738958 /nfs/dbraw/zinc/73/89/58/561738958.db2.gz WHSOUMJBGANKTK-SANMLTNESA-N -2 3 549.591 4.537 1 0 KJAFHL CCCCc1nc2ccc([C@@H]3CC(C(=O)[O-])=NO3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000014278362 561738957 /nfs/dbraw/zinc/73/89/57/561738957.db2.gz WHSOUMJBGANKTK-SANMLTNESA-N -2 3 549.591 4.537 1 0 KJAFHL O=C1C[C@@H](c2ccc(C[C@H]([N-]S(=O)(=O)c3cc(Cl)cc(Cl)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000014952922 561746471 /nfs/dbraw/zinc/74/64/71/561746471.db2.gz NSQSQIVTSSJRCP-VXKWHMMOSA-N -2 3 579.487 4.863 1 0 KJAFHL O=C1C[C@H](c2ccc(C[C@H]([N-]S(=O)(=O)c3cc(Cl)cc(Cl)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000014952927 561746487 /nfs/dbraw/zinc/74/64/87/561746487.db2.gz NSQSQIVTSSJRCP-FCHUYYIVSA-N -2 3 579.487 4.863 1 0 KJAFHL Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(CNC(=O)Nc5cccnc5)c4)c3[O-])cc2n1 ZINC000014953833 561746767 /nfs/dbraw/zinc/74/67/67/561746767.db2.gz YCTVFDXRCVUNIW-UHFFFAOYSA-N -2 3 508.538 4.529 1 0 KJAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Br)c4[O-])c3[O-])nc2c1 ZINC000014956798 561747750 /nfs/dbraw/zinc/74/77/50/561747750.db2.gz GRWCDFVTCGNROE-GFCCVEGCSA-N -3 3 573.787 4.651 1 0 KJAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Br)c4[O-])c3[O-])nc2c1 ZINC000014956800 561747847 /nfs/dbraw/zinc/74/78/47/561747847.db2.gz GRWCDFVTCGNROE-LBPRGKRZSA-N -3 3 573.787 4.651 1 0 KJAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Cl)c4[O-])c3[O-])nc2c1 ZINC000014956803 561747712 /nfs/dbraw/zinc/74/77/12/561747712.db2.gz PMAHIFZGWJQMHM-GFCCVEGCSA-N -3 3 529.336 4.542 1 0 KJAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Cl)c4[O-])c3[O-])nc2c1 ZINC000014956807 561747727 /nfs/dbraw/zinc/74/77/27/561747727.db2.gz PMAHIFZGWJQMHM-LBPRGKRZSA-N -3 3 529.336 4.542 1 0 KJAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4c([O-])cc(Cl)cc4Cl)c3[O-])nc2c1 ZINC000014956811 561747793 /nfs/dbraw/zinc/74/77/93/561747793.db2.gz JBIXKWJURQJWBD-GFCCVEGCSA-N -3 3 529.336 4.542 1 0 KJAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4c([O-])cc(Cl)cc4Cl)c3[O-])nc2c1 ZINC000014956815 561747788 /nfs/dbraw/zinc/74/77/88/561747788.db2.gz JBIXKWJURQJWBD-LBPRGKRZSA-N -3 3 529.336 4.542 1 0 KJAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Cl)c4)c3[O-])[nH]c2c1 ZINC000014956837 561747808 /nfs/dbraw/zinc/74/78/08/561747808.db2.gz BZZQVFHYBGJMFK-MRXNPFEDSA-N -2 3 513.337 4.836 1 0 KJAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Cl)c4)c3[O-])nc2c1 ZINC000014956837 561747806 /nfs/dbraw/zinc/74/78/06/561747806.db2.gz BZZQVFHYBGJMFK-MRXNPFEDSA-N -2 3 513.337 4.836 1 0 KJAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Cl)c4)c3[O-])[nH]c2c1 ZINC000014956840 561747837 /nfs/dbraw/zinc/74/78/37/561747837.db2.gz BZZQVFHYBGJMFK-INIZCTEOSA-N -2 3 513.337 4.836 1 0 KJAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Cl)c4)c3[O-])nc2c1 ZINC000014956840 561747835 /nfs/dbraw/zinc/74/78/35/561747835.db2.gz BZZQVFHYBGJMFK-INIZCTEOSA-N -2 3 513.337 4.836 1 0 KJAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)ccc4Cl)c3[O-])[nH]c2c1 ZINC000014956981 561747734 /nfs/dbraw/zinc/74/77/34/561747734.db2.gz RKORVZDLVVVXIO-CYBMUJFWSA-N -2 3 513.337 4.836 1 0 KJAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)ccc4Cl)c3[O-])nc2c1 ZINC000014956981 561747733 /nfs/dbraw/zinc/74/77/33/561747733.db2.gz RKORVZDLVVVXIO-CYBMUJFWSA-N -2 3 513.337 4.836 1 0 KJAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)ccc4Cl)c3[O-])[nH]c2c1 ZINC000014956984 561747685 /nfs/dbraw/zinc/74/76/85/561747685.db2.gz RKORVZDLVVVXIO-ZDUSSCGKSA-N -2 3 513.337 4.836 1 0 KJAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)ccc4Cl)c3[O-])nc2c1 ZINC000014956984 561747684 /nfs/dbraw/zinc/74/76/84/561747684.db2.gz RKORVZDLVVVXIO-ZDUSSCGKSA-N -2 3 513.337 4.836 1 0 KJAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(Cl)c4Cl)c3[O-])[nH]c2c1 ZINC000014956988 561747761 /nfs/dbraw/zinc/74/77/61/561747761.db2.gz YZRRAOBHQPGGCD-CYBMUJFWSA-N -2 3 513.337 4.836 1 0 KJAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(Cl)c4Cl)c3[O-])nc2c1 ZINC000014956988 561747759 /nfs/dbraw/zinc/74/77/59/561747759.db2.gz YZRRAOBHQPGGCD-CYBMUJFWSA-N -2 3 513.337 4.836 1 0 KJAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(Cl)c4Cl)c3[O-])[nH]c2c1 ZINC000014956992 561747921 /nfs/dbraw/zinc/74/79/21/561747921.db2.gz YZRRAOBHQPGGCD-ZDUSSCGKSA-N -2 3 513.337 4.836 1 0 KJAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(Cl)c4Cl)c3[O-])nc2c1 ZINC000014956992 561747919 /nfs/dbraw/zinc/74/79/19/561747919.db2.gz YZRRAOBHQPGGCD-ZDUSSCGKSA-N -2 3 513.337 4.836 1 0 KJAFHL CC(C)(C)c1ccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])cc1 ZINC000014957095 561747896 /nfs/dbraw/zinc/74/78/96/561747896.db2.gz ONYYUJXCCOMYFA-LJQANCHMSA-N -2 3 500.555 4.827 1 0 KJAFHL CC(C)(C)c1ccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])cc1 ZINC000014957095 561747895 /nfs/dbraw/zinc/74/78/95/561747895.db2.gz ONYYUJXCCOMYFA-LJQANCHMSA-N -2 3 500.555 4.827 1 0 KJAFHL CC(C)(C)c1ccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])cc1 ZINC000014957099 561747941 /nfs/dbraw/zinc/74/79/41/561747941.db2.gz ONYYUJXCCOMYFA-IBGZPJMESA-N -2 3 500.555 4.827 1 0 KJAFHL CC(C)(C)c1ccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])cc1 ZINC000014957099 561747940 /nfs/dbraw/zinc/74/79/40/561747940.db2.gz ONYYUJXCCOMYFA-IBGZPJMESA-N -2 3 500.555 4.827 1 0 KJAFHL O=C([O-])Cc1cc(Br)c(Oc2ccc([O-])c(C(=O)NCCc3ccccn3)c2)c(Br)c1 ZINC000014969345 561750552 /nfs/dbraw/zinc/75/05/52/561750552.db2.gz JMXQHRLBXHQQOA-UHFFFAOYSA-N -2 3 550.203 4.704 1 0 KJAFHL O=C([O-])C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)[N-]c1nc2ccccc2o1 ZINC000014971648 561751324 /nfs/dbraw/zinc/75/13/24/561751324.db2.gz PLORMMYDFRWDDE-GMAHTHKFSA-N -2 3 508.594 4.740 1 0 KJAFHL CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(-c3nn[n-]n3)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)[O-] ZINC000025988023 561764360 /nfs/dbraw/zinc/76/43/60/561764360.db2.gz UZLLJEIQEDPUMV-UODIDJSMSA-N -2 3 562.715 4.641 1 0 KJAFHL CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(-c3nnn[n-]3)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)[O-] ZINC000025988023 561764359 /nfs/dbraw/zinc/76/43/59/561764359.db2.gz UZLLJEIQEDPUMV-UODIDJSMSA-N -2 3 562.715 4.641 1 0 KJAFHL CCCNC(=O)Nc1cccc(-c2ccc(C[C@H]([N-]S(=O)(=O)c3ccccc3C(F)(F)F)C(=O)[O-])cc2)c1 ZINC000026012683 561766030 /nfs/dbraw/zinc/76/60/30/561766030.db2.gz JSJIWGPKTLOJAP-QFIPXVFZSA-N -2 3 549.571 4.878 1 0 KJAFHL CCCNC(=O)Nc1cccc(-c2ccc(C[C@H]([N-]S(=O)(=O)c3cc(Cl)ccc3OC)C(=O)[O-])cc2)c1 ZINC000026013553 561766011 /nfs/dbraw/zinc/76/60/11/561766011.db2.gz IVKRXCQCXTVMDX-QFIPXVFZSA-N -2 3 546.045 4.521 1 0 KJAFHL CCCc1nc(CN2CCN(c3ccccc3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026288222 561780066 /nfs/dbraw/zinc/78/00/66/561780066.db2.gz JIICJTUCKWGCNY-UHFFFAOYSA-N -2 3 562.678 4.751 1 0 KJAFHL CCCc1nc(CN2CCN(c3ccccc3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026288222 561780065 /nfs/dbraw/zinc/78/00/65/561780065.db2.gz JIICJTUCKWGCNY-UHFFFAOYSA-N -2 3 562.678 4.751 1 0 KJAFHL CCCc1nc(CN2CCN(c3ccc(F)cc3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026290209 561780514 /nfs/dbraw/zinc/78/05/14/561780514.db2.gz ACGPVIZVKPAJFG-UHFFFAOYSA-N -2 3 580.668 4.891 1 0 KJAFHL CCCc1nc(CN2CCN(c3ccc(F)cc3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026290209 561780512 /nfs/dbraw/zinc/78/05/12/561780512.db2.gz ACGPVIZVKPAJFG-UHFFFAOYSA-N -2 3 580.668 4.891 1 0 KJAFHL CCCCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026376780 561782250 /nfs/dbraw/zinc/78/22/50/561782250.db2.gz XMENXPSJCPMABE-UHFFFAOYSA-N -2 3 577.693 4.537 1 0 KJAFHL CCCCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026376780 561782249 /nfs/dbraw/zinc/78/22/49/561782249.db2.gz XMENXPSJCPMABE-UHFFFAOYSA-N -2 3 577.693 4.537 1 0 KJAFHL COc1cc(COC(=S)[N-]C[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1[N-]S(C)(=O)=O ZINC000026378242 561782871 /nfs/dbraw/zinc/78/28/71/561782871.db2.gz GYFYRBBIFYDJHM-QFIPXVFZSA-N -2 3 550.743 4.523 1 0 KJAFHL COc1cc(COC(=S)[N-]C[C@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1[N-]S(C)(=O)=O ZINC000026378243 561782834 /nfs/dbraw/zinc/78/28/34/561782834.db2.gz GYFYRBBIFYDJHM-JOCHJYFZSA-N -2 3 550.743 4.523 1 0 KJAFHL CCCc1nc(CN2CCN(c3ccccc3OC)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026378315 561782823 /nfs/dbraw/zinc/78/28/23/561782823.db2.gz QQRSVXQWBZISDH-UHFFFAOYSA-N -2 3 592.704 4.760 1 0 KJAFHL CCCc1nc(CN2CCN(c3ccccc3OC)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026378315 561782821 /nfs/dbraw/zinc/78/28/21/561782821.db2.gz QQRSVXQWBZISDH-UHFFFAOYSA-N -2 3 592.704 4.760 1 0 KJAFHL CCCc1nc(-n2cccc2[C@@H](O)C(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026384095 561783874 /nfs/dbraw/zinc/78/38/74/561783874.db2.gz PGGUVWRCYVIXJL-HSZRJFAPSA-N -2 3 551.529 4.816 1 0 KJAFHL CCCc1nc(-n2cccc2[C@@H](O)C(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026384095 561783873 /nfs/dbraw/zinc/78/38/73/561783873.db2.gz PGGUVWRCYVIXJL-HSZRJFAPSA-N -2 3 551.529 4.816 1 0 KJAFHL CCCc1nc(-n2cccc2[C@H](O)C(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026384099 561783844 /nfs/dbraw/zinc/78/38/44/561783844.db2.gz PGGUVWRCYVIXJL-QHCPKHFHSA-N -2 3 551.529 4.816 1 0 KJAFHL CCCc1nc(-n2cccc2[C@H](O)C(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026384099 561783837 /nfs/dbraw/zinc/78/38/37/561783837.db2.gz PGGUVWRCYVIXJL-QHCPKHFHSA-N -2 3 551.529 4.816 1 0 KJAFHL CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)nc2c(ccc(OCC)c2C(=O)[O-])[n+]1[O-] ZINC000026396861 561787346 /nfs/dbraw/zinc/78/73/46/561787346.db2.gz HOKKHKUKGHKMAT-UHFFFAOYSA-N -2 3 526.553 4.947 1 0 KJAFHL CCCCc1c(Oc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)nc2c(ccc(OCC)c2C(=O)[O-])[n+]1[O-] ZINC000026396861 561787344 /nfs/dbraw/zinc/78/73/44/561787344.db2.gz HOKKHKUKGHKMAT-UHFFFAOYSA-N -2 3 526.553 4.947 1 0 KJAFHL O=CN([O-])[C@@H](CCc1ccc(C(=O)[O-])cc1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 ZINC000026398115 561787619 /nfs/dbraw/zinc/78/76/19/561787619.db2.gz MJYMJQBCXIIWTG-IBGZPJMESA-N -2 3 553.511 4.698 1 0 KJAFHL O=CN([O-])[C@H](CCc1ccc(C(=O)[O-])cc1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 ZINC000026398119 561787616 /nfs/dbraw/zinc/78/76/16/561787616.db2.gz MJYMJQBCXIIWTG-LJQANCHMSA-N -2 3 553.511 4.698 1 0 KJAFHL O=C([O-])[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CC[N-]C(=O)C(F)(F)F)CCCC1 ZINC000026494592 561794117 /nfs/dbraw/zinc/79/41/17/561794117.db2.gz WIADTCNCIOEKBT-IBGZPJMESA-N -2 3 588.410 4.987 1 0 KJAFHL C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCP(=O)([O-])[O-])c1ccccc1 ZINC000026573577 561798552 /nfs/dbraw/zinc/79/85/52/561798552.db2.gz GFBTWANHBBFKAB-RYKRAMJASA-N -2 3 650.713 4.562 1 0 KJAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1C[N-]S(=O)(=O)C(F)(F)F ZINC000026650673 561808300 /nfs/dbraw/zinc/80/83/00/561808300.db2.gz PDKSOFCDQXAQSC-UHFFFAOYSA-N -2 3 545.591 4.675 1 0 KJAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1C[N-]S(=O)(=O)C(F)(F)F ZINC000026650673 561808299 /nfs/dbraw/zinc/80/82/99/561808299.db2.gz PDKSOFCDQXAQSC-UHFFFAOYSA-N -2 3 545.591 4.675 1 0 KJAFHL Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(C[P@](=O)([O-])CP(=O)([O-])[O-])cc3)nc21 ZINC000026825060 561821861 /nfs/dbraw/zinc/82/18/61/561821861.db2.gz KGTBBXMUAXGGPT-UHFFFAOYSA-N -3 3 569.278 4.952 1 0 KJAFHL CCc1nc(C)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nn[n-]n3)c(Br)c2c1 ZINC000026836346 561824314 /nfs/dbraw/zinc/82/43/14/561824314.db2.gz XWTJBYJNGMLAKH-UHFFFAOYSA-N -2 3 507.348 4.856 1 0 KJAFHL CCc1nc(C)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nnn[n-]3)c(Br)c2c1 ZINC000026836346 561824312 /nfs/dbraw/zinc/82/43/12/561824312.db2.gz XWTJBYJNGMLAKH-UHFFFAOYSA-N -2 3 507.348 4.856 1 0 KJAFHL CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)[O-] ZINC000027076456 561834251 /nfs/dbraw/zinc/83/42/51/561834251.db2.gz HFMATXSUPNSWTN-VWLOTQADSA-N -2 3 501.562 4.888 1 0 KJAFHL CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)[O-] ZINC000027076456 561834250 /nfs/dbraw/zinc/83/42/50/561834250.db2.gz HFMATXSUPNSWTN-VWLOTQADSA-N -2 3 501.562 4.888 1 0 KJAFHL CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)[C@H](Cc1ccc(F)cc1)C(=O)[O-] ZINC000027076461 561834240 /nfs/dbraw/zinc/83/42/40/561834240.db2.gz HFMATXSUPNSWTN-RUZDIDTESA-N -2 3 501.562 4.888 1 0 KJAFHL CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](Cc1ccc(F)cc1)C(=O)[O-] ZINC000027076461 561834239 /nfs/dbraw/zinc/83/42/39/561834239.db2.gz HFMATXSUPNSWTN-RUZDIDTESA-N -2 3 501.562 4.888 1 0 KJAFHL COc1ccc([C@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)Nc2cccc(Oc3ccccc3)c2)cc1 ZINC000027102644 561839184 /nfs/dbraw/zinc/83/91/84/561839184.db2.gz GCSXRBNJMWEMSV-SMCANUKXSA-N -2 3 591.686 4.742 1 0 KJAFHL COc1ccc([C@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 ZINC000027104438 561839558 /nfs/dbraw/zinc/83/95/58/561839558.db2.gz UWTHZWYOVGNKQD-SMCANUKXSA-N -2 3 591.686 4.742 1 0 KJAFHL COc1ccc([C@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)Nc2cc(Cl)c(Cl)c(Cl)c2)cc1 ZINC000027105541 561840000 /nfs/dbraw/zinc/84/00/00/561840000.db2.gz RAOCKXZPQJALPA-DHLKQENFSA-N -2 3 602.924 4.910 1 0 KJAFHL O=C([O-])c1ccc(-c2ccc(C(=O)N3Cc4c([n-]c5ccccc5c4=O)[C@@H]3c3ccc4c(c3)OCO4)o2)cc1 ZINC000027439093 561860571 /nfs/dbraw/zinc/86/05/71/561860571.db2.gz GHVDXMQMEZOVGA-MHZLTWQESA-N -2 3 520.497 4.960 1 0 KJAFHL O=C([O-])c1ccc(-c2ccc(C(=O)N3Cc4c([n-]c5ccccc5c4=O)[C@H]3c3ccc4c(c3)OCO4)o2)cc1 ZINC000027439096 561860604 /nfs/dbraw/zinc/86/06/04/561860604.db2.gz GHVDXMQMEZOVGA-HHHXNRCGSA-N -2 3 520.497 4.960 1 0 KJAFHL C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCP(=O)([O-])[O-])c1ccccc1 ZINC000027548065 561867323 /nfs/dbraw/zinc/86/73/23/561867323.db2.gz GFBTWANHBBFKAB-SSVQIJOPSA-N -2 3 650.713 4.562 1 0 KJAFHL O=C([O-])[C@H](Cc1ccc2c(c1)oc1ccccc12)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)([O-])[O-] ZINC000027555084 561869308 /nfs/dbraw/zinc/86/93/08/561869308.db2.gz DKWZZPNPMONVAM-DQEYMECFSA-N -3 3 586.537 4.933 1 0 KJAFHL CCCCc1nnc([S@@](=O)Cc2ccccc2C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000027706445 561878846 /nfs/dbraw/zinc/87/88/46/561878846.db2.gz XAIIFBHGQNLXOY-LDLOPFEMSA-N -2 3 541.637 4.522 1 0 KJAFHL CCCCc1nnc([S@@](=O)Cc2ccccc2C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000027706445 561878844 /nfs/dbraw/zinc/87/88/44/561878844.db2.gz XAIIFBHGQNLXOY-LDLOPFEMSA-N -2 3 541.637 4.522 1 0 KJAFHL CCCCc1nnc([S@](=O)Cc2ccccc2C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000027706450 561878858 /nfs/dbraw/zinc/87/88/58/561878858.db2.gz XAIIFBHGQNLXOY-KDXMTYKHSA-N -2 3 541.637 4.522 1 0 KJAFHL CCCCc1nnc([S@](=O)Cc2ccccc2C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000027706450 561878856 /nfs/dbraw/zinc/87/88/56/561878856.db2.gz XAIIFBHGQNLXOY-KDXMTYKHSA-N -2 3 541.637 4.522 1 0 KJAFHL Cc1cc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc(CCC(=O)[O-])[n+]1-c1cccc([O-])c1 ZINC000027882118 561889161 /nfs/dbraw/zinc/88/91/61/561889161.db2.gz XQISJRYVRCBERI-POURPWNDSA-O -2 3 721.686 4.924 1 0 KJAFHL COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C)cn2)nc(Cc2ccc3c(c2)OCO3)nc1OCC[N-]S(=O)(=O)c1cccs1 ZINC000028089969 561899856 /nfs/dbraw/zinc/89/98/56/561899856.db2.gz AREIPMZPPUMZCQ-UHFFFAOYSA-N -2 3 711.800 4.520 1 0 KJAFHL O=C(c1ccc([O-])cc1)N(Cc1ccc(-c2csnn2)cc1)Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1 ZINC000028528641 561933358 /nfs/dbraw/zinc/93/33/58/561933358.db2.gz MKYGAIOCZHQORX-UHFFFAOYSA-N -3 3 531.477 4.980 1 0 KJAFHL CC(=O)c1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)cc4)cc3)c(C)c2c1[O-] ZINC000028528768 561933233 /nfs/dbraw/zinc/93/32/33/561933233.db2.gz XTRLBSLKNQZDBD-VWLOTQADSA-N -2 3 564.616 4.956 1 0 KJAFHL COc1cc2c(cc1OCCCN1CCC(COP(=O)([O-])[O-])CC1)ncnc2Nc1ncc(CC(=O)Nc2cccc(F)c2)s1 ZINC000028568044 561937150 /nfs/dbraw/zinc/93/71/50/561937150.db2.gz DUEWDFCXICNZFY-UHFFFAOYSA-N -2 3 660.665 4.749 1 0 KJAFHL CC(C)c1ncc(COCCCCCc2nn[n-]n2)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569425 561938054 /nfs/dbraw/zinc/93/80/54/561938054.db2.gz XGJQUQRCKVTXHM-UHFFFAOYSA-N -2 3 520.478 4.751 1 0 KJAFHL CC(C)c1ncc(COCCCCCc2nnn[n-]2)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569425 561938052 /nfs/dbraw/zinc/93/80/52/561938052.db2.gz XGJQUQRCKVTXHM-UHFFFAOYSA-N -2 3 520.478 4.751 1 0 KJAFHL CC(C)CCn1c2ccccc2nc1Cn1c2ccccc2n(Cc2ccc(CP(=O)([O-])[O-])cc2)c1=O ZINC000028570749 561938991 /nfs/dbraw/zinc/93/89/91/561938991.db2.gz JGGAOZKYSVBVKZ-UHFFFAOYSA-N -2 3 518.554 4.973 1 0 KJAFHL O=C([O-])CSc1nc2c([n-]1)c(Br)c(Br)c(Br)c2Br ZINC000028634695 561940797 /nfs/dbraw/zinc/94/07/97/561940797.db2.gz MHUVOMTZDXDBOB-UHFFFAOYSA-N -2 3 523.826 4.790 1 0 KJAFHL CCCCc1nc2ccc([N-]S(=O)(=O)C(F)(F)F)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028756405 561956268 /nfs/dbraw/zinc/95/62/68/561956268.db2.gz KMZFJSGCSYZPHI-UHFFFAOYSA-N -2 3 583.596 4.896 1 0 KJAFHL CCCCc1nc2ccc([N-]S(=O)(=O)C(F)(F)F)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028756405 561956266 /nfs/dbraw/zinc/95/62/66/561956266.db2.gz KMZFJSGCSYZPHI-UHFFFAOYSA-N -2 3 583.596 4.896 1 0 KJAFHL O=C([O-])Cc1cc(Br)c(Oc2ccc([O-])c(C(=O)NC(=O)c3ccccc3)c2)c(Br)c1 ZINC000028825847 561971109 /nfs/dbraw/zinc/97/11/09/561971109.db2.gz LJITWXWEDRDUFO-UHFFFAOYSA-N -2 3 549.171 4.907 1 0 KJAFHL CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@]2(C/C=C(/C)CCC=C(C)C)c3ccccc3N[C@H]12 ZINC000028888001 561977899 /nfs/dbraw/zinc/97/78/99/561977899.db2.gz BFIVSJLJVPAZBY-NWGMOJEGSA-N -2 3 729.919 4.752 1 0 KJAFHL 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Cc1cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)[C@H]4CCOCC45CCCC5)[C@H](O)[C@H]3O)c2c([O-])c1C(=O)CCc1ccccc1 ZINC000085511556 291879244 /nfs/dbraw/zinc/87/92/44/291879244.db2.gz XUPFIUXEIPVTOU-QWYLVJCBSA-N -2 3 706.829 4.930 1 0 biogenic,in-vitro KJAFHL Cc1cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](C4(O)CCCC4)[C@@H](O)[C@H](O)[C@H]3O)c2c([O-])c1C(=O)CCc1ccccc1CCc1ccccc1 ZINC000085511601 291879253 /nfs/dbraw/zinc/87/92/53/291879253.db2.gz PXRYMTGTNDMYJI-XAPMQAIDSA-N -2 3 670.755 4.644 1 0 biogenic,in-vitro KJAFHL CC(C)Cc1cc(-c2oc3cc([O-])cc(OCCCO)c3c(=O)c2O)cc(Cc2cccc(O)c2)c1[O-] ZINC000085569398 560069985 /nfs/dbraw/zinc/06/99/85/560069985.db2.gz IJACFJUABNBPAA-UHFFFAOYSA-N -2 3 506.551 4.833 1 0 biogenic,in-vitro KJAFHL CC(C)Cc1cc(-c2oc3cc([O-])cc(O[C@H](CO)CCCO)c3c(=O)c2O)cc(Cc2ccccc2)c1[O-] ZINC000085569400 560069981 /nfs/dbraw/zinc/06/99/81/560069981.db2.gz XPPUDRVTLBKZGZ-DEOSSOPVSA-N -2 3 534.605 4.878 1 0 biogenic,in-vitro KJAFHL COc1cc(OC)c2c([O-])c3c(c(-c4c5cc(OC)cc(OC)c5c([O-])c5c4C[C@](C)(O)CC5=O)c2c1)C[C@](C)(O)CC3=O ZINC000085744872 565169920 /nfs/dbraw/zinc/16/99/20/565169920.db2.gz VVWGQJAVEGHWEP-HEVIKAOCSA-N -2 3 602.636 4.865 1 0 biogenic,in-vitro KJAFHL COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C)cn2)nc(-c2cc(OC)c(OC)c(OC)c2)nc1OCC[N-]S(=O)(=O)c1cccs1 ZINC000095538101 562754482 /nfs/dbraw/zinc/75/44/82/562754482.db2.gz GBJIVPGNFQWBRC-UHFFFAOYSA-N -2 3 743.842 4.893 1 0 KJAFHL O=C(CCCCCCCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c21)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c21 ZINC000095541975 562756463 /nfs/dbraw/zinc/75/64/63/562756463.db2.gz PLCHTSYHHOUYLT-UHFFFAOYSA-N -5 3 832.906 4.869 1 0 KJAFHL O=C(CCCCCCCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c21)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c21 ZINC000095541975 562756462 /nfs/dbraw/zinc/75/64/62/562756462.db2.gz PLCHTSYHHOUYLT-UHFFFAOYSA-N -6 3 832.906 4.869 1 0 KJAFHL CCCCCC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CCCc1ccccc1)CC(=O)N(CC)CC(N)=O)Cc1ccc(CP(=O)([O-])[O-])cc1 ZINC000095542226 562756578 /nfs/dbraw/zinc/75/65/78/562756578.db2.gz IWKAGXRLPMMLRK-UHFFFAOYSA-N -2 3 791.927 4.530 1 0 KJAFHL CCCCCC(=O)N(CC(=O)N(CC)CC(=O)N(CCCc1ccccc1)CC(=O)N(CCCc1ccccc1)CC(N)=O)Cc1ccc(CP(=O)([O-])[O-])cc1 ZINC000095549223 562759817 /nfs/dbraw/zinc/75/98/17/562759817.db2.gz OPNFXJNSGPPNQF-UHFFFAOYSA-N -2 3 791.927 4.530 1 0 KJAFHL CCOC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](OC(=O)Cc1ccc(OC(=O)NCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])cc1)C(F)(F)c1ccccc1 ZINC000095550289 562760116 /nfs/dbraw/zinc/76/01/16/562760116.db2.gz WYWQBLCVTUMKDX-BLJIUWGASA-N -4 3 832.724 4.864 1 0 KJAFHL CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C(/CC(=O)[O-])C(=O)[O-] ZINC000095557757 562762196 /nfs/dbraw/zinc/76/21/96/562762196.db2.gz CBXCNCWCPJOWIG-FSRGMCFTSA-N -2 3 636.742 4.668 1 0 KJAFHL O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1)CCN(CC(=O)[O-])CC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 ZINC000095607802 562783136 /nfs/dbraw/zinc/78/31/36/562783136.db2.gz UWFPAYPFJSQQPE-UHFFFAOYSA-N -3 3 809.927 4.977 1 0 KJAFHL NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)[N-]c6cccc(S(N)(=O)=O)c6)cc5c4)cc3c2)c1 ZINC000095615035 562787019 /nfs/dbraw/zinc/78/70/19/562787019.db2.gz BUFOBSGOLYZVOH-UHFFFAOYSA-N -2 3 780.888 4.533 1 0 KJAFHL C[NH2+][C@@H](Cc1ccc(Oc2cc3cc(c2[O-])-c2cccc4c(c[nH]c42)C[C@@H](N)C(=O)N[C@H](c2cc(Cl)c([O-])c(Cl)c2)C(=O)N[C@H]3C(=O)[O-])cc1)C(=O)[O-] ZINC000095615770 562787528 /nfs/dbraw/zinc/78/75/28/562787528.db2.gz SFNOGWYBCZUCDI-RGTFROLJSA-N -3 3 762.603 4.543 1 0 KJAFHL CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCP(=O)([O-])[O-])c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270857 562793423 /nfs/dbraw/zinc/79/34/23/562793423.db2.gz YWGSHVRWIRHOKZ-JWQCQUIFSA-N -2 3 509.605 4.611 1 0 KJAFHL CC(C)=CCc1c2c(c([O-])c3c1OC(C)(C)C=C3)C(=O)[C@H]1[C@@H](O)[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)[O-])(C3=O)[C@]41O2 ZINC000096901733 562797169 /nfs/dbraw/zinc/79/71/69/562797169.db2.gz GITYGECAVAWXHS-DNUMGFMBSA-N -2 3 578.658 4.564 1 0 KJAFHL COc1ccc(-c2c3oc4cc([N-]S(C)(=O)=O)ccc4c3n(Cc3ccccc3OC)c(=O)c2C(=O)[O-])cc1 ZINC000100050291 562806447 /nfs/dbraw/zinc/80/64/47/562806447.db2.gz SSFYFPFPUBLPRC-UHFFFAOYSA-N -2 3 548.573 4.550 1 0 KJAFHL CCCCc1ncc(C=C2C(=O)[N-]C(=O)N2CCCC)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000100715786 562807253 /nfs/dbraw/zinc/80/72/53/562807253.db2.gz XEKDNMWGRDRXRS-UQQQWYQISA-N -2 3 524.629 4.814 1 0 KJAFHL CCCCc1ncc(C=C2C(=O)[N-]C(=O)N2CCCC)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000100715786 562807252 /nfs/dbraw/zinc/80/72/52/562807252.db2.gz XEKDNMWGRDRXRS-UQQQWYQISA-N -2 3 524.629 4.814 1 0 KJAFHL CS(=O)(=O)c1ccc2c([O-])c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c2c1 ZINC000100779004 562807867 /nfs/dbraw/zinc/80/78/67/562807867.db2.gz KGDHXMCWBKOSBL-UHFFFAOYSA-N -2 3 549.612 4.673 1 0 KJAFHL CS(=O)(=O)c1ccc2c([O-])c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c2c1 ZINC000100779004 562807866 /nfs/dbraw/zinc/80/78/66/562807866.db2.gz KGDHXMCWBKOSBL-UHFFFAOYSA-N -2 3 549.612 4.673 1 0 KJAFHL CC(C)(C(=O)[O-])c1cc(-c2cc3c(N)[nH]ccc-3n2)c([O-])c(-c2cccc(CNC(=O)[C@@H](O)Cc3ccccc3)c2)c1 ZINC000101090956 562809114 /nfs/dbraw/zinc/80/91/14/562809114.db2.gz KQROUHWYZMVGES-NDEPHWFRSA-N -2 3 564.642 4.718 1 0 KJAFHL CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3c(Br)c(Cl)sc3[N-]2)c([O-])c2ccccc21 ZINC000101839376 562812284 /nfs/dbraw/zinc/81/22/84/562812284.db2.gz YVSGBINNKDFYTQ-UHFFFAOYSA-N -2 3 530.853 4.792 1 0 KJAFHL COc1ccc([C@@H]2Oc3c(cccc3-c3c(=O)c4c([O-])cc([O-])cc4oc3-c3ccc(O)cc3)C(=O)[C@@H]2O)cc1O ZINC000102986888 562813950 /nfs/dbraw/zinc/81/39/50/562813950.db2.gz LIXLQHZDLFCVIN-JDXGNMNLSA-N -2 3 554.507 4.635 1 0 KJAFHL C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N([C@H](Cc1ccccc1)C(=O)[O-])C3)O2 ZINC000103237853 562819119 /nfs/dbraw/zinc/81/91/19/562819119.db2.gz MUPAWUGNYWIXIO-XAZWSCOFSA-N -2 3 533.665 4.951 1 0 KJAFHL O=C1OC2(c3ccccc31)c1cc(I)c([O-])cc1Oc1cc([O-])c(I)cc12 ZINC000104447625 562825162 /nfs/dbraw/zinc/82/51/62/562825162.db2.gz YUOSDRMYPOJFCP-UHFFFAOYSA-N -2 3 584.103 4.875 1 0 KJAFHL CCCS(=O)(=O)[N-]c1ccc(Cl)c(C(=O)[N-]c2nnc(Cc3ccc(Cl)cc3)s2)c1F ZINC000113517607 562826604 /nfs/dbraw/zinc/82/66/04/562826604.db2.gz GCLDAKXEOCSRCQ-UHFFFAOYSA-N -2 3 503.408 4.979 1 0 KJAFHL CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CP(=O)([O-])[O-])C[P@](=O)([O-])OCC)c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000139494938 562832504 /nfs/dbraw/zinc/83/25/04/562832504.db2.gz HXJNSANYMHNJEN-KAYWLYCHSA-N -3 3 632.653 4.617 1 0 KJAFHL CCCCC1(CCCC)CS(=O)(=O)c2cc(CNC(CC(=O)[O-])CC(=O)[O-])c(OC)cc2[C@H](c2ccccc2)N1 ZINC000139523632 562832566 /nfs/dbraw/zinc/83/25/66/562832566.db2.gz NWQMRLFYJYLMGL-LJAQVGFWSA-N -2 3 574.740 4.688 1 0 KJAFHL CCCCC1(CCCC)CS(=O)(=O)c2cc(CNC(CC(=O)[O-])CC(=O)[O-])c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000139523743 562832581 /nfs/dbraw/zinc/83/25/81/562832581.db2.gz NWQMRLFYJYLMGL-GDLZYMKVSA-N -2 3 574.740 4.688 1 0 KJAFHL CCCCC1(CCCC)CS(=O)(=O)c2cc(CP(=O)([O-])[O-])c(OC)cc2[C@H](c2ccccc2)N1 ZINC000145969123 562837824 /nfs/dbraw/zinc/83/78/24/562837824.db2.gz PGZJWCFWLZZHIJ-DEOSSOPVSA-N -2 3 509.605 4.958 1 0 KJAFHL CCCCC1(CCCC)CS(=O)(=O)c2cc(CP(=O)([O-])[O-])c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000145969325 562837871 /nfs/dbraw/zinc/83/78/71/562837871.db2.gz PGZJWCFWLZZHIJ-XMMPIXPASA-N -2 3 509.605 4.958 1 0 KJAFHL COc1ccc([C@H](CC(=O)c2ccc([O-])cc2)[C@H](C(=O)c2ccc([O-])cc2)[C@@H](c2ccc(OC)cc2)c2c([O-])[nH]c(=S)[n-]c2=O)cc1 ZINC000150604255 562847669 /nfs/dbraw/zinc/84/76/69/562847669.db2.gz USSDWOBCBIQPKN-NBZVVWIMSA-N -4 3 652.725 4.902 1 0 KJAFHL COc1ccc([C@H](CC(=O)c2ccc([O-])cc2)[C@@H](C(=O)c2ccc([O-])cc2)[C@@H](c2ccc(OC)cc2)c2c([O-])[nH]c(=S)[n-]c2=O)cc1 ZINC000150604260 562847684 /nfs/dbraw/zinc/84/76/84/562847684.db2.gz USSDWOBCBIQPKN-FAOMPSFFSA-N -4 3 652.725 4.902 1 0 KJAFHL CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CCOc4cc([O-])c5c(c4)O[C@H](c4ccc(O)cc4)CC5=O)[C@@H](C)C3)c(F)c21 ZINC000169337454 562860028 /nfs/dbraw/zinc/86/00/28/562860028.db2.gz UXLJBZIKXZIQBS-MYUZEXMDSA-N -2 3 649.647 4.705 1 0 KJAFHL CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CCOc4cc([O-])c5c(=O)c(-c6ccc(O)cc6)coc5c4)[C@@H](C)C3)c(F)c21 ZINC000169337467 562860072 /nfs/dbraw/zinc/86/00/72/562860072.db2.gz YGJKGPHFVHAGRJ-SFHVURJKSA-N -2 3 647.631 4.772 1 0 KJAFHL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(CCOc4cc([O-])c5c(=O)c(-c6ccc(O)cc6)coc5c4)CC3)c(F)cc2c1=O ZINC000169337468 562860082 /nfs/dbraw/zinc/86/00/82/562860082.db2.gz YAMNOWVLBFOFDF-UHFFFAOYSA-N -2 3 627.625 4.559 1 0 KJAFHL CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CCOc4cc([O-])c5c(=O)cc(-c6ccccc6)oc5c4)CC3)cc21 ZINC000169337472 562860079 /nfs/dbraw/zinc/86/00/79/562860079.db2.gz DDRXGZZPUMPGCP-UHFFFAOYSA-N -2 3 599.615 4.539 1 0 KJAFHL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(CCOc4cc([O-])c5c(=O)cc(-c6ccccc6)oc5c4)CC3)c(F)cc2c1=O ZINC000169337474 562860121 /nfs/dbraw/zinc/86/01/21/562860121.db2.gz AZUCZHWMTVJGNF-UHFFFAOYSA-N -2 3 611.626 4.854 1 0 KJAFHL CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CCOc4cc([O-])c5c(c4)occ(-c4ccc(OC)cc4)c5=O)CC3)cc21 ZINC000169337480 562860124 /nfs/dbraw/zinc/86/01/24/562860124.db2.gz AMHPASQMKGWLSC-UHFFFAOYSA-N -2 3 629.641 4.547 1 0 KJAFHL COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C\O[C@@]2(C)Oc3c(c4c(O)cc(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C2=O ZINC000169355313 562863737 /nfs/dbraw/zinc/86/37/37/562863737.db2.gz BZOQTGADCSFWHV-PESQADFFSA-N -2 3 697.778 4.612 1 0 KJAFHL CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CCOc4cc([O-])c5c(c4)O[C@H](c4ccc(O)cc4)CC5=O)[C@H](C)C3)c(F)c21 ZINC000221696796 562879124 /nfs/dbraw/zinc/87/91/24/562879124.db2.gz UXLJBZIKXZIQBS-CLYVBNDRSA-N -2 3 649.647 4.705 1 0 KJAFHL CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CCOc4cc([O-])c5c(=O)c(-c6ccc(O)cc6)coc5c4)[C@H](C)C3)c(F)c21 ZINC000221696887 562879128 /nfs/dbraw/zinc/87/91/28/562879128.db2.gz YGJKGPHFVHAGRJ-GOSISDBHSA-N -2 3 647.631 4.772 1 0 KJAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc(N6CCN(C)CC6)sc5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C)C2=O ZINC000299823682 562882989 /nfs/dbraw/zinc/88/29/89/562882989.db2.gz WWOIYVNTIFQPBQ-LZPZMNLJSA-N -2 3 794.968 4.839 1 0 KJAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc(N6CCN(C)CC6)sc5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H]1C)C2=O ZINC000299823687 562883047 /nfs/dbraw/zinc/88/30/47/562883047.db2.gz WWOIYVNTIFQPBQ-PFLJHTDGSA-N -2 3 794.968 4.839 1 0 KJAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc(N6CCN(C)CC6)sc5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H]1C)C2=O ZINC000299823691 562883060 /nfs/dbraw/zinc/88/30/60/562883060.db2.gz 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