smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[N@@H+](CCCCCC[NH+](C)CCOc1ccccc1OC)[C@H]1CCc2c(O)c(O)ccc2C1 ZINC000026672366 563033380 /nfs/dbraw/zinc/03/33/80/563033380.db2.gz UYJBUIDTYOFWIU-DEOSSOPVSA-N 2 1 484.681 5.247 1 10 JKCFMP CCC[NH+](CCCCCC[N@H+](C)CCOc1ccccc1OC)[C@H]1CCc2c(O)c(O)ccc2C1 ZINC000026672366 563033381 /nfs/dbraw/zinc/03/33/81/563033381.db2.gz UYJBUIDTYOFWIU-DEOSSOPVSA-N 2 1 484.681 5.247 1 10 JKCFMP CCC[NH+](CCCCCC[N@@H+](C)CCOc1ccccc1OC)[C@H]1CCc2c(O)c(O)ccc2C1 ZINC000026672366 563033382 /nfs/dbraw/zinc/03/33/82/563033382.db2.gz UYJBUIDTYOFWIU-DEOSSOPVSA-N 2 1 484.681 5.247 1 10 JKCFMP C[N@@H+](CCCNc1c2ccccc2[nH+]c2c1CCCC2)CCC[NH2+]Cc1ccc2cccnc2c1O ZINC000053243593 563205389 /nfs/dbraw/zinc/20/53/89/563205389.db2.gz MYMSIBNBHHKOSO-UHFFFAOYSA-N 3 1 483.660 5.281 1 10 JKCFMP Oc1c(C[NH+]2CCCCCC2)ccc2c1CC[N@@H+](CCCCC=C(c1ccccc1)c1ccccc1)C2 ZINC000026472411 563028037 /nfs/dbraw/zinc/02/80/37/563028037.db2.gz KAANWQHRRZOPEU-UHFFFAOYSA-N 2 1 494.723 7.429 1 10 JKCFMP CCCCCC[NH+](CCCCCC)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026579324 563031185 /nfs/dbraw/zinc/03/11/85/563031185.db2.gz UNLGISUJJNRJML-UHFFFAOYSA-N 2 1 453.674 9.099 1 10 JKCFMP CCCC[N@@H+](CCCCCC[NH2+]CCOc1ccccc1OC)[C@H]1CCc2c(ccc(O)c2O)C1 ZINC000026673410 563033395 /nfs/dbraw/zinc/03/33/95/563033395.db2.gz PWQOEQPSEZDGGZ-DEOSSOPVSA-N 2 1 484.681 5.295 1 10 JKCFMP C[n+]1ccc(-c2c3ccc(cc4ccc(cc5ccc(n5)c(-c5cc[n+](C)cc5)c5ccc2[nH]5)[nH]4)n3)cc1 ZINC000035049000 563118425 /nfs/dbraw/zinc/11/84/25/563118425.db2.gz XUPCAPLJOZTVQE-UHFFFAOYSA-O 2 1 494.602 5.853 1 10 JKCFMP CC[N@H+](CCNC(=[NH2+])Nc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000045285859 563183863 /nfs/dbraw/zinc/18/38/63/563183863.db2.gz QLVVQHFYCUPFFB-UHFFFAOYSA-N 2 1 489.023 5.796 1 10 JKCFMP CC[N@@H+](CCNC(=[NH2+])Nc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000045285859 563183864 /nfs/dbraw/zinc/18/38/64/563183864.db2.gz QLVVQHFYCUPFFB-UHFFFAOYSA-N 2 1 489.023 5.796 1 10 JKCFMP Oc1c(C[NH+]2CCCCCC2)ccc2c1CC[N@@H+](CCCC(c1ccccc1)c1ccccc1)C2 ZINC000001545737 562921066 /nfs/dbraw/zinc/92/10/66/562921066.db2.gz SBYWDPHGZJEZBN-UHFFFAOYSA-N 2 1 468.685 6.739 1 10 in-vivo JKCFMP Oc1c(C[NH+]2CCCCCC2)ccc2c1CC[N@@H+](CCCCCC(c1ccccc1)c1ccccc1)C2 ZINC000026476537 563028139 /nfs/dbraw/zinc/02/81/39/563028139.db2.gz ASVLWERYKONSMB-UHFFFAOYSA-N 2 1 496.739 7.519 1 10 JKCFMP CCC[NH+](CCCCCC[N@H+](CCC)CCc1ccc(O)cc1)CCc1ccc(O)c(O)c1 ZINC000045194717 563177163 /nfs/dbraw/zinc/17/71/63/563177163.db2.gz XTDGOTCXXHHDKB-UHFFFAOYSA-N 2 1 456.671 5.573 1 10 JKCFMP CCC[NH+](CCCCCC[N@H+](CCC)CCc1ccc(O)c(O)c1)CCc1ccc(O)cc1 ZINC000045194717 563177164 /nfs/dbraw/zinc/17/71/64/563177164.db2.gz XTDGOTCXXHHDKB-UHFFFAOYSA-N 2 1 456.671 5.573 1 10 JKCFMP CCC[NH+](CCCCCC[N@@H+](CCC)CCc1ccc(O)c(O)c1)CCc1ccc(O)cc1 ZINC000045194717 563177165 /nfs/dbraw/zinc/17/71/65/563177165.db2.gz XTDGOTCXXHHDKB-UHFFFAOYSA-N 2 1 456.671 5.573 1 10 JKCFMP CCC[N@H+](CCCCNc1cc[nH+]c2cc(Cl)ccc12)Cc1cc(OC(F)(F)F)ccc1O ZINC000036474060 563130296 /nfs/dbraw/zinc/13/02/96/563130296.db2.gz GUJSKBXOKDEDGB-UHFFFAOYSA-N 2 1 481.946 6.597 1 10 JKCFMP CCC[N@@H+](CCCCNc1cc[nH+]c2cc(Cl)ccc12)Cc1cc(OC(F)(F)F)ccc1O ZINC000036474060 563130298 /nfs/dbraw/zinc/13/02/98/563130298.db2.gz GUJSKBXOKDEDGB-UHFFFAOYSA-N 2 1 481.946 6.597 1 10 JKCFMP Oc1c(C[NH+]2CCCCCC2)ccc2c1CC[N@@H+](CCCCC(c1ccccc1)c1ccccc1)C2 ZINC000026473777 563028042 /nfs/dbraw/zinc/02/80/42/563028042.db2.gz NCZRIKVJUCWEHH-UHFFFAOYSA-N 2 1 482.712 7.129 1 10 JKCFMP C[N@@H+](CCC=C1c2ccccc2CCc2ccccc21)Cc1ccc(OCCC[NH+]2CCCCC2)cc1 ZINC000040392165 563137954 /nfs/dbraw/zinc/13/79/54/563137954.db2.gz TZZKWSLLNPOOCC-UHFFFAOYSA-N 2 1 494.723 6.994 1 10 JKCFMP CCC[N@@H+](CCCNc1c2ccc(OC)cc2[nH+]c2ccc(C(F)(F)F)cc21)Cc1ccccc1 ZINC000040762878 563147886 /nfs/dbraw/zinc/14/78/86/563147886.db2.gz CWZNUZZVQCNGKR-UHFFFAOYSA-N 2 1 481.562 7.130 1 10 JKCFMP CC[N@H+](CCNC(=[NH2+])c1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000045288153 563184380 /nfs/dbraw/zinc/18/43/80/563184380.db2.gz PHSGVSRUESNUOX-UHFFFAOYSA-N 2 1 474.008 5.774 1 10 JKCFMP CC[N@@H+](CCNC(=[NH2+])c1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000045288153 563184381 /nfs/dbraw/zinc/18/43/81/563184381.db2.gz PHSGVSRUESNUOX-UHFFFAOYSA-N 2 1 474.008 5.774 1 10 JKCFMP Cc1ccc2ccc(C[NH2+]CCC[N@@H+](C)CCCNc3c4ccccc4[nH+]c4c3CCCC4)c(O)c2n1 ZINC000053229610 563205302 /nfs/dbraw/zinc/20/53/02/563205302.db2.gz AGAKLNYYTKBGGV-UHFFFAOYSA-N 3 1 497.687 5.590 1 10 JKCFMP CCC[N@H+](CCCNc1cc[nH+]c2cc(Cl)ccc12)Cc1cc(OC(F)(F)F)ccc1O ZINC000036474056 563130351 /nfs/dbraw/zinc/13/03/51/563130351.db2.gz FQSYKMPFXDZPGL-UHFFFAOYSA-N 2 1 467.919 6.207 1 10 JKCFMP CCC[N@@H+](CCCNc1cc[nH+]c2cc(Cl)ccc12)Cc1cc(OC(F)(F)F)ccc1O ZINC000036474056 563130352 /nfs/dbraw/zinc/13/03/52/563130352.db2.gz FQSYKMPFXDZPGL-UHFFFAOYSA-N 2 1 467.919 6.207 1 10 JKCFMP Oc1c(C[NH+]2CCCC2)cc(Nc2c3ccccc3nc3cc(Cl)ccc32)cc1C[NH+]1CCCC1 ZINC000040391442 563137838 /nfs/dbraw/zinc/13/78/38/563137838.db2.gz KQNOQWXDKKMFDD-UHFFFAOYSA-N 2 1 487.047 6.682 1 10 JKCFMP CCCC[N@H+](CCCNc1cc[nH+]c2cc(Cl)ccc12)Cc1cc(Br)ccc1O ZINC000043073035 563166437 /nfs/dbraw/zinc/16/64/37/563166437.db2.gz ISDNLQZIXKBDQS-UHFFFAOYSA-N 2 1 476.846 6.461 1 10 JKCFMP CCCC[N@@H+](CCCNc1cc[nH+]c2cc(Cl)ccc12)Cc1cc(Br)ccc1O ZINC000043073035 563166438 /nfs/dbraw/zinc/16/64/38/563166438.db2.gz ISDNLQZIXKBDQS-UHFFFAOYSA-N 2 1 476.846 6.461 1 10 JKCFMP CCC[N@@H+](CCCCCC[NH+]1CCC[C@@H]1Cc1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1 ZINC000003792296 562928258 /nfs/dbraw/zinc/92/82/58/562928258.db2.gz NGGFFSQKRFAGBP-XMMPIXPASA-N 2 1 470.654 5.031 1 10 JKCFMP CCC[NH+](CCCCCC[N@@H+]1CCC[C@@H]1Cc1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1 ZINC000003792296 562928259 /nfs/dbraw/zinc/92/82/59/562928259.db2.gz NGGFFSQKRFAGBP-XMMPIXPASA-N 2 1 470.654 5.031 1 10 JKCFMP CCC[NH+](CCCCCC[N@H+]1CCC[C@@H]1Cc1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1 ZINC000003792296 562928261 /nfs/dbraw/zinc/92/82/61/562928261.db2.gz NGGFFSQKRFAGBP-XMMPIXPASA-N 2 1 470.654 5.031 1 10 JKCFMP CCC[N@@H+](CCCCCCC[NH2+]CCOc1ccccc1OC)[C@H]1CCc2c(ccc(O)c2O)C1 ZINC000026674403 563033501 /nfs/dbraw/zinc/03/35/01/563033501.db2.gz YBPMUGGQZDDBIJ-DEOSSOPVSA-N 2 1 484.681 5.295 1 10 JKCFMP CC[N@@H+](CCCNc1c2ccc(OC)cc2[nH+]c2ccc(C(F)(F)F)cc21)Cc1ccccc1O ZINC000040568655 563146299 /nfs/dbraw/zinc/14/62/99/563146299.db2.gz LFNAZWRHTSKNKM-UHFFFAOYSA-N 2 1 483.534 6.445 1 10 JKCFMP CC[NH+](CC)Cc1cc(Nc2c3[nH]c4ccccc4c3[nH+]c3ccccc32)cc(C[NH+](CC)CC)c1O ZINC000001635285 562921988 /nfs/dbraw/zinc/92/19/88/562921988.db2.gz MZKJUDRHSDIMIV-UHFFFAOYSA-N 3 1 495.671 7.002 1 10 JKCFMP Oc1c(C[NH+]2CCCCCC2)ccc2c1CC[N@@H+](CCC(c1ccccc1)c1ccccc1)C2 ZINC000026477241 563028109 /nfs/dbraw/zinc/02/81/09/563028109.db2.gz XYVJLKCMXMUPKZ-UHFFFAOYSA-N 2 1 454.658 6.349 1 10 JKCFMP C[n+]1ccc(-c2c3ccc(cc4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc(cc5ccc2n5)[nH]4)n3)cc1 ZINC000035048999 563118442 /nfs/dbraw/zinc/11/84/42/563118442.db2.gz MCMDIVRFEQMHGZ-UHFFFAOYSA-O 2 1 494.602 5.853 1 10 JKCFMP C[n+]1ccc(-c2c3ccc(cc4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc(cc5ccc2[nH]5)n4)n3)cc1 ZINC000035048999 563118443 /nfs/dbraw/zinc/11/84/43/563118443.db2.gz MCMDIVRFEQMHGZ-UHFFFAOYSA-O 2 1 494.602 5.853 1 10 JKCFMP Oc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1C[NH2+]C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000040936414 563158042 /nfs/dbraw/zinc/15/80/42/563158042.db2.gz GLKGRDKANRBKOB-AVRWGWEMSA-N 2 1 451.014 5.692 1 10 JKCFMP