smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)c1ccc(Cn2cnc3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1 ZINC000013446867 561713279 /nfs/dbraw/zinc/71/32/79/561713279.db2.gz KPIRASNIAXSTML-LJAQVGFWSA-N 0 2 522.649 4.948 1 10 KJCFLN O=C(c1ccc(Cl)cc1)N1CCN(Cc2cc(CN3CCN(C(=O)c4ccc(Cl)cc4)CC3)c(F)c(F)c2O)CC1 ZINC000027869180 561888057 /nfs/dbraw/zinc/88/80/57/561888057.db2.gz KMTYLPDQEDNRFR-UHFFFAOYSA-N 0 2 603.497 4.893 1 10 KJCFLN CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(NN=C3C=CC(=O)C=C3)c2)c1-c1ccccc1 ZINC000064454194 562705711 /nfs/dbraw/zinc/70/57/11/562705711.db2.gz XQIPHDFBSIMLKC-NVQSTNCTSA-N 0 2 618.657 4.588 1 10 KJCFLN Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc4c(NNc5ccc(S(N)(=O)=O)cc5)c5ccccc5[nH+]c34)cc2)no1 ZINC000082185370 562742294 /nfs/dbraw/zinc/74/22/94/562742294.db2.gz IOIDEIFFFOHQLF-UHFFFAOYSA-N 0 2 643.707 4.824 1 10 KJCFLN Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc4c3[nH]c3ccccc3c4=[NH+]Nc3ccc(S(N)(=O)=O)cc3)cc2)no1 ZINC000082185370 562742293 /nfs/dbraw/zinc/74/22/93/562742293.db2.gz IOIDEIFFFOHQLF-UHFFFAOYSA-N 0 2 643.707 4.824 1 10 KJCFLN COc1cccc([C@H]2O[C@@H](CC(=O)[O-])c3ccc(C[NH+]4CCOCC4)n3-c3ccc(Cl)cc32)c1OC ZINC000084709767 562750403 /nfs/dbraw/zinc/75/04/03/562750403.db2.gz JSNYVMAITWAGLU-AZGAKELHSA-N 0 2 512.990 4.616 1 10 KJCFLN COc1cccc([C@@H]2O[C@@H](CC(=O)[O-])c3ccc(C[NH+]4CCOCC4)n3-c3ccc(Cl)cc32)c1OC ZINC000084709769 562750363 /nfs/dbraw/zinc/75/03/63/562750363.db2.gz JSNYVMAITWAGLU-AHWVRZQESA-N 0 2 512.990 4.616 1 10 KJCFLN COc1cccc([C@H]2O[C@H](CC(=O)[O-])c3ccc(C[NH+]4CCOCC4)n3-c3ccc(Cl)cc32)c1OC ZINC000084709771 562750358 /nfs/dbraw/zinc/75/03/58/562750358.db2.gz JSNYVMAITWAGLU-AOYPEHQESA-N 0 2 512.990 4.616 1 10 KJCFLN COc1cccc([C@@H]2O[C@H](CC(=O)[O-])c3ccc(C[NH+]4CCOCC4)n3-c3ccc(Cl)cc32)c1OC ZINC000084709773 562750385 /nfs/dbraw/zinc/75/03/85/562750385.db2.gz JSNYVMAITWAGLU-RSXGOPAZSA-N 0 2 512.990 4.616 1 10 KJCFLN C/C(=C\[C@H](C)C[C@H](C)OC(=O)C=C(O)c1ccc(O)c(O)c1)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc21)C(N)=O ZINC000095548077 562759104 /nfs/dbraw/zinc/75/91/04/562759104.db2.gz WLNVNURVJRCGBS-DPFRTYBKSA-N 0 2 741.680 4.905 1 10 in-vitro KJCFLN CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(CN5CCN(C)CC5)c(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](OC(C)=O)[C@@H]1C)C2=O ZINC000095551969 562760503 /nfs/dbraw/zinc/76/05/03/562760503.db2.gz JIJQRBWJNKPMEO-FTJVUQKVSA-N 0 2 809.954 4.502 1 10 KJCFLN CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(CN5CCN(C)CC5)c(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](OC(C)=O)[C@@H]1C)C2=O ZINC000095551970 562760478 /nfs/dbraw/zinc/76/04/78/562760478.db2.gz JIJQRBWJNKPMEO-CLDSWTTDSA-N 0 2 809.954 4.502 1 10 KJCFLN COc1cc(C=C2SC(NCCCCCCCNC3=NC(=O)C(=Cc4cc(OC)c(O)c(OC)c4)S3)=NC2=O)cc(OC)c1O ZINC000095560504 562763083 /nfs/dbraw/zinc/76/30/83/562763083.db2.gz CAXFEOVIAMBRBT-YFJQDTPYSA-N 0 2 656.783 4.903 1 10 KJCFLN Cc1ccccc1S(=O)(=O)Nc1cc([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c2ccccc12 ZINC000100115025 562806851 /nfs/dbraw/zinc/80/68/51/562806851.db2.gz XIDSBKAFQBQCKH-FQEVSTJZSA-N 0 2 509.502 4.821 1 10 KJCFLN Cc1ccccc1S(=O)(=O)Nc1cc([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c2ccccc12 ZINC000100115028 562806830 /nfs/dbraw/zinc/80/68/30/562806830.db2.gz XIDSBKAFQBQCKH-HXUWFJFHSA-N 0 2 509.502 4.821 1 10 KJCFLN O=S(=O)(Nc1cc(Sc2ncnc3[nH]cnc32)c(O)c2ccccc12)c1cccc2cccnc21 ZINC000103267383 562822387 /nfs/dbraw/zinc/82/23/87/562822387.db2.gz VZDOKOWZRZHXFB-UHFFFAOYSA-N 0 2 500.565 4.712 1 10 KJCFLN CC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)OC(C)(C)C ZINC000150519554 562843495 /nfs/dbraw/zinc/84/34/95/562843495.db2.gz GMAHSGXZFKUGOL-QRSNXLKFSA-N 0 2 714.786 4.905 1 10 KJCFLN CC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)OC(C)(C)C ZINC000150519557 562843496 /nfs/dbraw/zinc/84/34/96/562843496.db2.gz GMAHSGXZFKUGOL-SPIIKGSDSA-N 0 2 714.786 4.905 1 10 KJCFLN O=S(=O)(Nc1cc(SCc2nn[nH]n2)c(O)c2ccccc12)c1ccc(Oc2ccccc2)cc1 ZINC000169337167 562859943 /nfs/dbraw/zinc/85/99/43/562859943.db2.gz SQENRXVZLYYYST-UHFFFAOYSA-N 0 2 505.581 4.944 1 10 KJCFLN Nc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000299849715 562890525 /nfs/dbraw/zinc/89/05/25/562890525.db2.gz RIDXKKZIOWGUDM-UHFFFAOYSA-N 0 2 539.792 4.714 1 10 KJCFLN COc1c(O)cc2oc3c(CN4CCOCC4)c(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C ZINC000299871382 562895685 /nfs/dbraw/zinc/89/56/85/562895685.db2.gz YIEDHDCGAKQZDJ-UHFFFAOYSA-N 0 2 509.599 4.921 1 10 KJCFLN COC(=O)[C@@H](N[P@](=O)(Oc1ccccc1)Oc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1)C(C)C ZINC000653713244 562908212 /nfs/dbraw/zinc/90/82/12/562908212.db2.gz LQGLFVHEDLQPJH-BNCXPCJNSA-N 0 2 555.476 4.930 1 10 KJCFLN COC(=O)[C@@H](N[P@@](=O)(Oc1ccccc1)Oc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1)C(C)C ZINC000653713245 562908264 /nfs/dbraw/zinc/90/82/64/562908264.db2.gz LQGLFVHEDLQPJH-URLZHGEESA-N 0 2 555.476 4.930 1 10 KJCFLN