smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc2c(c(=O)[n-]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1)CN2 ZINC000001543800 562922735 /nfs/dbraw/zinc/92/27/35/562922735.db2.gz GQCXGHHHNACOGE-SKDRFNHKSA-N -3 3 449.489 0.678 20 0 in-vivo ICADHL Nc1nc2c(c(=O)[n-]1)C[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1)CN2 ZINC000003806974 562938396 /nfs/dbraw/zinc/93/83/96/562938396.db2.gz GQCXGHHHNACOGE-CABZTGNLSA-N -3 3 449.489 0.678 20 0 ICADHL Nc1nc2c(c(=O)[n-]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])o1)CN2 ZINC000003806981 562938365 /nfs/dbraw/zinc/93/83/65/562938365.db2.gz XRFATXPLBQDDGE-SKDRFNHKSA-N -3 3 433.421 0.210 20 0 ICADHL O=C(CCn1cc[n-]c(=O)c1=O)N1CCC([C@@H]2OCC[C@H]2[N-]C(=O)C(F)(F)F)CC1 ZINC001468008799 1069061194 /nfs/dbraw/zinc/06/11/94/1069061194.db2.gz PWCSRWFWKRWCKI-OCCSQVGLSA-N -2 3 432.399 0.001 20 0 ICADHL CC(C)(C)OC(=O)[C@@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)CCCc1nnn[n-]1 ZINC001469922602 1069262940 /nfs/dbraw/zinc/26/29/40/1069262940.db2.gz QPWSMXVSLXCCKQ-GWCFXTLKSA-N -2 3 434.419 0.902 20 0 ICADHL CC(C)(C)OC(=O)[C@@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)CCCc1nn[n-]n1 ZINC001469922602 1069262934 /nfs/dbraw/zinc/26/29/34/1069262934.db2.gz QPWSMXVSLXCCKQ-GWCFXTLKSA-N -2 3 434.419 0.902 20 0 ICADHL CC(C)(C)OC(=O)[C@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)CCCc1nnn[n-]1 ZINC001469922603 1069262739 /nfs/dbraw/zinc/26/27/39/1069262739.db2.gz QPWSMXVSLXCCKQ-GXFFZTMASA-N -2 3 434.419 0.902 20 0 ICADHL CC(C)(C)OC(=O)[C@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)CCCc1nn[n-]n1 ZINC001469922603 1069262732 /nfs/dbraw/zinc/26/27/32/1069262732.db2.gz QPWSMXVSLXCCKQ-GXFFZTMASA-N -2 3 434.419 0.902 20 0 ICADHL CC(C)(C)OC(=O)[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)CCCc1nnn[n-]1 ZINC001469922604 1069263309 /nfs/dbraw/zinc/26/33/09/1069263309.db2.gz QPWSMXVSLXCCKQ-MFKMUULPSA-N -2 3 434.419 0.902 20 0 ICADHL CC(C)(C)OC(=O)[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)CCCc1nn[n-]n1 ZINC001469922604 1069263298 /nfs/dbraw/zinc/26/32/98/1069263298.db2.gz QPWSMXVSLXCCKQ-MFKMUULPSA-N -2 3 434.419 0.902 20 0 ICADHL CC(C)(C)OC(=O)[C@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)CCCc1nnn[n-]1 ZINC001469922605 1069263563 /nfs/dbraw/zinc/26/35/63/1069263563.db2.gz QPWSMXVSLXCCKQ-ZWNOBZJWSA-N -2 3 434.419 0.902 20 0 ICADHL CC(C)(C)OC(=O)[C@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)CCCc1nn[n-]n1 ZINC001469922605 1069263555 /nfs/dbraw/zinc/26/35/55/1069263555.db2.gz QPWSMXVSLXCCKQ-ZWNOBZJWSA-N -2 3 434.419 0.902 20 0 ICADHL O=C(C[N-]S(=O)(=O)c1ccc(Br)s1)N1CCC[C@H](Cc2nnn[n-]2)C1 ZINC001471854097 1069499598 /nfs/dbraw/zinc/49/95/98/1069499598.db2.gz QVGAMAOSUYNPQE-SECBINFHSA-N -2 3 449.356 0.783 20 0 ICADHL O=C(C[N-]S(=O)(=O)c1ccc(Br)s1)N1CCC[C@@H](Cc2nnn[n-]2)C1 ZINC001471854098 1069499806 /nfs/dbraw/zinc/49/98/06/1069499806.db2.gz QVGAMAOSUYNPQE-VIFPVBQESA-N -2 3 449.356 0.783 20 0 ICADHL O=C(Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1)[C@@H]1CS(=O)(=O)CC(=O)[N-]1 ZINC001472486999 1069564072 /nfs/dbraw/zinc/56/40/72/1069564072.db2.gz DRPLSHMTIHMQIT-BYPYZUCNSA-N -2 3 441.331 0.307 20 0 ICADHL Cc1nc[n-]c(=O)c1CCC(=O)N1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1 ZINC001472549628 1069568538 /nfs/dbraw/zinc/56/85/38/1069568538.db2.gz NHQLXZCSQXQLQO-UHFFFAOYSA-N -2 3 425.433 0.401 20 0 ICADHL CCS(=O)(=O)[N-]c1cc(OC)ccc1S(=O)(=O)N1Cc2nc(C)[n-]c(=O)c2C1 ZINC001475654954 1069802777 /nfs/dbraw/zinc/80/27/77/1069802777.db2.gz PGRGKHUIXUXVMJ-UHFFFAOYSA-N -2 3 428.492 0.965 20 0 ICADHL CC(C)n1nnc([N-]S(=O)(=O)c2ccc(S(=O)(=O)[N-]CC(F)(F)F)cc2)n1 ZINC001475703392 1069814854 /nfs/dbraw/zinc/81/48/54/1069814854.db2.gz MZDGTDMCZWBQOM-UHFFFAOYSA-N -2 3 428.418 0.895 20 0 ICADHL CS(=O)(=O)[N-]c1ccc(C(=O)NCC[N-]S(=O)(=O)c2ccc(F)cc2F)cn1 ZINC001538089047 1071523097 /nfs/dbraw/zinc/52/30/97/1071523097.db2.gz KXOXBOBXYNCAKS-UHFFFAOYSA-N -2 3 434.446 0.440 20 0 ICADHL Cn1cc(I)c(C(=O)[N-]c2nnc([N-]S(C)(=O)=O)s2)n1 ZINC001543504622 1072077366 /nfs/dbraw/zinc/07/73/66/1072077366.db2.gz QSESDJKHEMCYQX-UHFFFAOYSA-N -2 3 428.237 0.500 20 0 ICADHL O=C(NCC[N-]S(=O)(=O)c1ccc(F)cc1F)c1nc[n-]c(=O)c1Br ZINC001556314837 1072941636 /nfs/dbraw/zinc/94/16/36/1072941636.db2.gz BNSKGQYFNNFDAI-UHFFFAOYSA-N -2 3 437.222 0.931 20 0 ICADHL COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CCC([C@@H]2OCC[C@H]2[N-]C(=O)C(F)(F)F)CC1 ZINC001556593248 1072965672 /nfs/dbraw/zinc/96/56/72/1072965672.db2.gz WLCCMUOHLNWPSK-KOLCDFICSA-N -2 3 434.371 0.585 20 0 ICADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)NCCN2CC[C@@H](O)C2)c1 ZINC001557864220 1073092073 /nfs/dbraw/zinc/09/20/73/1073092073.db2.gz FHZLVNVMZVGFOC-CQSZACIVSA-N -2 3 435.502 0.998 20 0 ICADHL CO[N-]C(=O)CNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC001558637949 1073197287 /nfs/dbraw/zinc/19/72/87/1073197287.db2.gz ZLSLTSQQXIDLEK-AWEZNQCLSA-N -2 3 433.490 0.516 20 0 ICADHL CO[N-]C(=O)CNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC001558637950 1073197781 /nfs/dbraw/zinc/19/77/81/1073197781.db2.gz ZLSLTSQQXIDLEK-CQSZACIVSA-N -2 3 433.490 0.516 20 0 ICADHL Cn1[n-]c(Br)c2c(=NCC[N-]S(=O)(=O)c3c[nH]nc3Cl)ncnc1-2 ZINC001561230389 1073316218 /nfs/dbraw/zinc/31/62/18/1073316218.db2.gz HSDMQJWJVNZIIT-UHFFFAOYSA-N -2 3 435.695 0.266 20 0 ICADHL COC(=O)c1cc(S(=O)(=O)N2c3ccccc3C[C@H]2C[N-]C(=O)C(F)(F)F)n[n-]1 ZINC001561671696 1073355838 /nfs/dbraw/zinc/35/58/38/1073355838.db2.gz HJPYPKBIHXBIQA-JTQLQIEISA-N -2 3 432.380 0.995 20 0 ICADHL COC(=O)c1cc(S(=O)(=O)N2c3ccccc3C[C@H]2C[N-]C(=O)C(F)(F)F)[n-]n1 ZINC001561671696 1073355831 /nfs/dbraw/zinc/35/58/31/1073355831.db2.gz HJPYPKBIHXBIQA-JTQLQIEISA-N -2 3 432.380 0.995 20 0 ICADHL COC(=O)c1cc(S(=O)(=O)N2c3ccccc3C[C@@H]2C[N-]C(=O)C(F)(F)F)n[n-]1 ZINC001561671700 1073356108 /nfs/dbraw/zinc/35/61/08/1073356108.db2.gz HJPYPKBIHXBIQA-SNVBAGLBSA-N -2 3 432.380 0.995 20 0 ICADHL COC(=O)c1cc(S(=O)(=O)N2c3ccccc3C[C@@H]2C[N-]C(=O)C(F)(F)F)[n-]n1 ZINC001561671700 1073356096 /nfs/dbraw/zinc/35/60/96/1073356096.db2.gz HJPYPKBIHXBIQA-SNVBAGLBSA-N -2 3 432.380 0.995 20 0 ICADHL CCOC(=O)C[C@H](C(F)(F)F)S(=O)(=O)[N-][C@@H]1CCN(c2nc(C)cc(=O)[n-]2)C1 ZINC001561921441 1073398657 /nfs/dbraw/zinc/39/86/57/1073398657.db2.gz HIYNSHPUWPVATG-GHMZBOCLSA-N -2 3 426.417 0.873 20 0 ICADHL CCOC(=O)C[C@@H](C(F)(F)F)S(=O)(=O)[N-][C@@H]1CCN(c2nc(C)cc(=O)[n-]2)C1 ZINC001561921442 1073398604 /nfs/dbraw/zinc/39/86/04/1073398604.db2.gz HIYNSHPUWPVATG-MNOVXSKESA-N -2 3 426.417 0.873 20 0 ICADHL CCOC(=O)C[C@@H](C(F)(F)F)S(=O)(=O)[N-][C@H]1CCN(c2nc(C)cc(=O)[n-]2)C1 ZINC001561921443 1073398819 /nfs/dbraw/zinc/39/88/19/1073398819.db2.gz HIYNSHPUWPVATG-QWRGUYRKSA-N -2 3 426.417 0.873 20 0 ICADHL CCOC(=O)C[C@H](C(F)(F)F)S(=O)(=O)[N-][C@H]1CCN(c2nc(C)cc(=O)[n-]2)C1 ZINC001561921444 1073398790 /nfs/dbraw/zinc/39/87/90/1073398790.db2.gz HIYNSHPUWPVATG-WDEREUQCSA-N -2 3 426.417 0.873 20 0 ICADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)CN2CCNC(=O)C2)c1 ZINC001566776092 1071915627 /nfs/dbraw/zinc/91/56/27/1071915627.db2.gz PPVNTUYMBZZWHA-UHFFFAOYSA-N -2 3 434.474 0.572 20 0 ICADHL CCOC(=O)Cn1cnc([N-]C(=O)c2c(F)ccc(S(=O)(=O)[N-]C3CC3)c2F)n1 ZINC001570552757 1072021418 /nfs/dbraw/zinc/02/14/18/1072021418.db2.gz QOLXWUKYXBLAPF-UHFFFAOYSA-N -2 3 429.405 0.812 20 0 ICADHL CN(CC(=O)NCc1nc([O-])cc(=O)[n-]1)S(=O)(=O)c1ccc(Br)cc1 ZINC001585946592 1072181414 /nfs/dbraw/zinc/18/14/14/1072181414.db2.gz UDWKJZLQGSTLJS-UHFFFAOYSA-N -2 3 431.268 0.587 20 0 ICADHL Cc1cc(=O)[n-]c(N2CCC[C@@H](NC(=O)C[N-]S(=O)(=O)c3c(F)cccc3F)C2)n1 ZINC001595953655 1072433676 /nfs/dbraw/zinc/43/36/76/1072433676.db2.gz IMOSIWMRYLICLR-GFCCVEGCSA-N -2 3 441.460 0.832 20 0 ICADHL Cc1cc(=O)[n-]c(N2CCC[C@H](NC(=O)C[N-]S(=O)(=O)c3c(F)cccc3F)C2)n1 ZINC001595953656 1072433706 /nfs/dbraw/zinc/43/37/06/1072433706.db2.gz IMOSIWMRYLICLR-LBPRGKRZSA-N -2 3 441.460 0.832 20 0 ICADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)[C@@H]2OCCN(C)C2=O)c1 ZINC001597329494 1072550549 /nfs/dbraw/zinc/55/05/49/1072550549.db2.gz CIUNRGSZNCSWRX-KRWDZBQOSA-N -2 3 435.458 0.997 20 0 ICADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)[C@H]2OCCN(C)C2=O)c1 ZINC001597329495 1072550386 /nfs/dbraw/zinc/55/03/86/1072550386.db2.gz CIUNRGSZNCSWRX-QGZVFWFLSA-N -2 3 435.458 0.997 20 0 ICADHL O=C(N[C@@H]1CCN(c2cc(=O)[n-]cn2)C1)c1cnc(I)c([O-])c1 ZINC001603291745 1072645295 /nfs/dbraw/zinc/64/52/95/1072645295.db2.gz HFJMQIORJUTTAI-SECBINFHSA-N -2 3 427.202 0.896 20 0 ICADHL O=C(N[C@H]1CCN(c2cc(=O)[n-]cn2)C1)c1cnc(I)c([O-])c1 ZINC001603291746 1072645355 /nfs/dbraw/zinc/64/53/55/1072645355.db2.gz HFJMQIORJUTTAI-VIFPVBQESA-N -2 3 427.202 0.896 20 0 ICADHL CO[N-]C(=O)CNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])cc1 ZINC001616310750 1073203376 /nfs/dbraw/zinc/20/33/76/1073203376.db2.gz DPJXXUKAUYNIGA-HNNXBMFYSA-N -2 3 447.517 0.907 20 0 ICADHL CO[N-]C(=O)CNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])cc1 ZINC001616310751 1073203491 /nfs/dbraw/zinc/20/34/91/1073203491.db2.gz DPJXXUKAUYNIGA-OAHLLOKOSA-N -2 3 447.517 0.907 20 0 ICADHL O=C(c1nnc2ccccc2c1[O-])N1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1 ZINC001616880167 1073231795 /nfs/dbraw/zinc/23/17/95/1073231795.db2.gz YEBCCPJBZCXYHV-UHFFFAOYSA-N -2 3 433.412 0.926 20 0 ICADHL