smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)c1ccc(Cn2c([C@@H]3CCO[C@H]3C(C)(C)C)nnc2N(C)CC[NH+]2CCOCC2)cc1 ZINC001313679736 1070936220 /nfs/dbraw/zinc/93/62/20/1070936220.db2.gz RZBHHVUZJLPTFS-JWQCQUIFSA-N 1 2 498.716 3.860 20 10 JHCDLO COc1c(O)c(C[NH+]2CCN(Cc3cc(Br)ccc3F)CC2)ccc1[N+](=O)[O-] ZINC001308719462 1070425002 /nfs/dbraw/zinc/42/50/02/1070425002.db2.gz CADMJGMUEKEIFV-UHFFFAOYSA-N 1 2 454.296 3.528 20 10 JHCDLO O=C(C[NH2+]C1(c2c(Cl)cccc2Cl)CC1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC001307616962 1070083247 /nfs/dbraw/zinc/08/32/47/1070083247.db2.gz MNRCUVWIJDSNCD-UHFFFAOYSA-N 1 2 452.357 3.864 20 10 JHCDLO Cc1ccc(S(=O)(=O)N2CCC([NH2+]Cc3cc(Br)cc(F)c3O)CC2)cc1 ZINC001308191292 1070339655 /nfs/dbraw/zinc/33/96/55/1070339655.db2.gz CTHZFOQALLPBHI-UHFFFAOYSA-N 1 2 457.365 3.545 20 10 JHCDLO COc1ccc(N2CCN(C(=O)Nc3ccccc3C[N@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)cc1F ZINC001310138398 1071147106 /nfs/dbraw/zinc/14/71/06/1071147106.db2.gz CSLFAUCXOICWBS-KDURUIRLSA-N 1 2 456.562 3.798 20 10 JHCDLO COc1ccc(N2CCN(C(=O)Nc3ccccc3C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)cc1F ZINC001310138398 1071147112 /nfs/dbraw/zinc/14/71/12/1071147112.db2.gz CSLFAUCXOICWBS-KDURUIRLSA-N 1 2 456.562 3.798 20 10 JHCDLO CC[C@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 ZINC001311613553 1069465081 /nfs/dbraw/zinc/46/50/81/1069465081.db2.gz VVJUTTQPDBJAMF-HSZRJFAPSA-N 1 2 458.553 3.780 20 10 JHCDLO CCOC(=O)C1C(C[N@@H+](Cc2ccccc2O)C[C@H]2CCCO2)=NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000756336652 1071012246 /nfs/dbraw/zinc/01/22/46/1071012246.db2.gz OVFATTILIBPUEE-HYBUGGRVSA-N 1 2 499.995 3.898 20 10 JHCDLO CCOC(=O)C1C(C[N@H+](Cc2ccccc2O)C[C@H]2CCCO2)=NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000756336652 1071012266 /nfs/dbraw/zinc/01/22/66/1071012266.db2.gz OVFATTILIBPUEE-HYBUGGRVSA-N 1 2 499.995 3.898 20 10 JHCDLO Fc1cc(C[NH2+]Cc2c(Br)cncc2Br)ccc1N1CCOCC1 ZINC001308207461 1070341242 /nfs/dbraw/zinc/34/12/42/1070341242.db2.gz RWOADTXZYRIYKY-UHFFFAOYSA-N 1 2 459.157 3.872 20 10 JHCDLO CCOC(=O)c1c(NC(=O)C[N@@H+]2C[C@@H](C)[C@H](CC(=O)OC)C2)sc(C)c1-c1ccccc1 ZINC001308081445 1070307213 /nfs/dbraw/zinc/30/72/13/1070307213.db2.gz KZJBRRYSSWBFDS-CRAIPNDOSA-N 1 2 458.580 3.970 20 10 JHCDLO CCOC(=O)c1c(NC(=O)C[N@H+]2C[C@@H](C)[C@H](CC(=O)OC)C2)sc(C)c1-c1ccccc1 ZINC001308081445 1070307235 /nfs/dbraw/zinc/30/72/35/1070307235.db2.gz KZJBRRYSSWBFDS-CRAIPNDOSA-N 1 2 458.580 3.970 20 10 JHCDLO CCN(CC)c1ccc(Cn2c(C(C)C)nnc2N2CC[NH+](Cc3cc(C)no3)CC2)cc1 ZINC001313673011 1070905692 /nfs/dbraw/zinc/90/56/92/1070905692.db2.gz JRBFOVXSKAPQCC-UHFFFAOYSA-N 1 2 451.619 3.915 20 10 JHCDLO CCN(CC)c1ccc(CNC(=O)N2CC[NH+](CCOc3cccc(OC)c3)CC2)cc1F ZINC001311935912 1069621485 /nfs/dbraw/zinc/62/14/85/1069621485.db2.gz SMHYVUVZURQTRQ-UHFFFAOYSA-N 1 2 458.578 3.587 20 10 JHCDLO O=S(=O)(c1ccccc1C[NH2+]Cc1cc(Br)cc(F)c1O)N1CCCCC1 ZINC001308258572 1070346825 /nfs/dbraw/zinc/34/68/25/1070346825.db2.gz KVFAAXKWOHESJV-UHFFFAOYSA-N 1 2 457.365 3.758 20 10 JHCDLO O=S(=O)(N[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1)c1c[nH]c2ncc(Cl)cc12 ZINC001309217250 1070615964 /nfs/dbraw/zinc/61/59/64/1070615964.db2.gz MTIYIBAKMHPOKB-OAHLLOKOSA-N 1 2 455.367 3.518 20 10 JHCDLO O=S(=O)(N[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1)c1c[nH]c2ncc(Cl)cc12 ZINC001309217250 1070615971 /nfs/dbraw/zinc/61/59/71/1070615971.db2.gz MTIYIBAKMHPOKB-OAHLLOKOSA-N 1 2 455.367 3.518 20 10 JHCDLO [O-]c1c(Br)cc(Cl)cc1C[NH2+]Cc1ccccc1OCC[NH+]1CCOCC1 ZINC001308227698 1070343568 /nfs/dbraw/zinc/34/35/68/1070343568.db2.gz REZUHBCXTWBXLO-UHFFFAOYSA-N 1 2 455.780 3.809 20 10 JHCDLO COc1c(O)c(C[NH+]2CCN(Cc3ccc(Br)c(F)c3)CC2)ccc1[N+](=O)[O-] ZINC001308599387 1070398629 /nfs/dbraw/zinc/39/86/29/1070398629.db2.gz ZEFKYIAGCSNWFD-UHFFFAOYSA-N 1 2 454.296 3.528 20 10 JHCDLO CCN(CC)c1ccc(Cn2c(CC(C)C)nnc2N2CC[NH+]([C@@H](C)C(=O)N3CCCC3)CC2)cc1 ZINC001313680073 1070936748 /nfs/dbraw/zinc/93/67/48/1070936748.db2.gz RSPDELADXCPQMM-QHCPKHFHSA-N 1 2 495.716 3.504 20 10 JHCDLO CCCn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CC[NH+](CC(=O)N(CC)CC)CC1 ZINC001307015438 1069722138 /nfs/dbraw/zinc/72/21/38/1069722138.db2.gz UKFJREVFBNKYPK-UHFFFAOYSA-N 1 2 477.657 3.753 20 10 JHCDLO CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC[NH+](Cc2cc(F)ccc2O)CC1 ZINC001308962206 1070467040 /nfs/dbraw/zinc/46/70/40/1070467040.db2.gz HTURMFSDXKCLQE-UHFFFAOYSA-N 1 2 453.555 3.821 20 10 JHCDLO CCN(CC)C(=O)C[NH+]1CCN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CC(C)C)CC1 ZINC001313647680 1070813186 /nfs/dbraw/zinc/81/31/86/1070813186.db2.gz PFPKRXYIVMDQAN-UHFFFAOYSA-N 1 2 491.684 3.999 20 10 JHCDLO COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3c(Cl)ccc4ccccc43)CC2)cc1 ZINC001309161230 1070578262 /nfs/dbraw/zinc/57/82/62/1070578262.db2.gz ZJTJFFQAGJZVRK-UHFFFAOYSA-N 1 2 459.999 3.602 20 10 JHCDLO COc1ccc(N2CCN(C(=O)Nc3ccccc3C[NH+]3C[C@@H](C)O[C@H](C)C3)CC2)cc1F ZINC001310138402 1071146982 /nfs/dbraw/zinc/14/69/82/1071146982.db2.gz CSLFAUCXOICWBS-RTBURBONSA-N 1 2 456.562 3.798 20 10 JHCDLO CCN(CC)c1ccc(Cn2c(-c3ccc(Cl)nc3)nnc2N(C)CC[NH+]2CCOCC2)cc1 ZINC001313677208 1070923737 /nfs/dbraw/zinc/92/37/37/1070923737.db2.gz LLSCDINPQCTDKD-UHFFFAOYSA-N 1 2 484.048 3.656 20 10 JHCDLO CN(C)c1ccc(C[N@H+](C)Cc2cccc(Br)c2OCCS(C)(=O)=O)cc1 ZINC001307689766 1070127411 /nfs/dbraw/zinc/12/74/11/1070127411.db2.gz DDUHBUZUDYWVSL-UHFFFAOYSA-N 1 2 455.418 3.571 20 10 JHCDLO CN(C)c1ccc(C[N@@H+](C)Cc2cccc(Br)c2OCCS(C)(=O)=O)cc1 ZINC001307689766 1070127419 /nfs/dbraw/zinc/12/74/19/1070127419.db2.gz DDUHBUZUDYWVSL-UHFFFAOYSA-N 1 2 455.418 3.571 20 10 JHCDLO CCOC(=O)C1C(C[N@@H+](Cc2ccccc2O)C[C@H]2CCCO2)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000756336656 1071012454 /nfs/dbraw/zinc/01/24/54/1071012454.db2.gz OVFATTILIBPUEE-YKSBVNFPSA-N 1 2 499.995 3.898 20 10 JHCDLO CCOC(=O)C1C(C[N@H+](Cc2ccccc2O)C[C@H]2CCCO2)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000756336656 1071012474 /nfs/dbraw/zinc/01/24/74/1071012474.db2.gz OVFATTILIBPUEE-YKSBVNFPSA-N 1 2 499.995 3.898 20 10 JHCDLO CCOC(=O)C1C(C[N@@H+](Cc2ccccc2O)C[C@@H]2CCCO2)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000756336654 1071011917 /nfs/dbraw/zinc/01/19/17/1071011917.db2.gz OVFATTILIBPUEE-RDPSFJRHSA-N 1 2 499.995 3.898 20 10 JHCDLO CCOC(=O)C1C(C[N@H+](Cc2ccccc2O)C[C@@H]2CCCO2)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000756336654 1071011937 /nfs/dbraw/zinc/01/19/37/1071011937.db2.gz OVFATTILIBPUEE-RDPSFJRHSA-N 1 2 499.995 3.898 20 10 JHCDLO Cc1cc(Br)cc(C[NH+]2CCN(CC(=O)N3CCCc4ccccc43)CC2)c1O ZINC001308632695 1070407670 /nfs/dbraw/zinc/40/76/70/1070407670.db2.gz BQGPXLMWEFOQDW-UHFFFAOYSA-N 1 2 458.400 3.560 20 10 JHCDLO CC(C)(C)n1c[nH+]cc1[C@@H]1CCCN(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)C1 ZINC001311614735 1069467177 /nfs/dbraw/zinc/46/71/77/1069467177.db2.gz MYLDFYDTTRBRNP-LJQANCHMSA-N 1 2 457.594 3.828 20 10 JHCDLO COc1cc(OC)cc(N2CC[C@H]([NH2+]Cc3cc(Cl)cc(Br)c3O)C2=O)c1 ZINC001308302467 1070354575 /nfs/dbraw/zinc/35/45/75/1070354575.db2.gz BECDFUIDVOERBO-KRWDZBQOSA-N 1 2 455.736 3.720 20 10 JHCDLO O=S(=O)(N[C@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1)c1c[nH]c2ncc(Cl)cc12 ZINC001309217249 1070615792 /nfs/dbraw/zinc/61/57/92/1070615792.db2.gz MTIYIBAKMHPOKB-HNNXBMFYSA-N 1 2 455.367 3.518 20 10 JHCDLO O=S(=O)(N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1)c1c[nH]c2ncc(Cl)cc12 ZINC001309217249 1070615805 /nfs/dbraw/zinc/61/58/05/1070615805.db2.gz MTIYIBAKMHPOKB-HNNXBMFYSA-N 1 2 455.367 3.518 20 10 JHCDLO Oc1c(Br)cc(Br)cc1C[NH2+]CC[C@@H](O)COCc1ccccc1 ZINC001308481812 1070381273 /nfs/dbraw/zinc/38/12/73/1070381273.db2.gz DHMCWKRGKSODNI-MRXNPFEDSA-N 1 2 459.178 3.975 20 10 JHCDLO COc1ccc(N2CCN(C(=O)Nc3ccccc3C[NH+]3C[C@H](C)O[C@@H](C)C3)CC2)cc1F ZINC001310138401 1071147087 /nfs/dbraw/zinc/14/70/87/1071147087.db2.gz CSLFAUCXOICWBS-OALUTQOASA-N 1 2 456.562 3.798 20 10 JHCDLO COc1cc(OC)cc(N2CC[C@@H]([NH2+]Cc3cc(Cl)cc(Br)c3O)C2=O)c1 ZINC001308302468 1070354145 /nfs/dbraw/zinc/35/41/45/1070354145.db2.gz BECDFUIDVOERBO-QGZVFWFLSA-N 1 2 455.736 3.720 20 10 JHCDLO CC(C)(C)OC(=O)N1CCN(c2ccc(NCc3ccc(N4CCOCC4)cc3)[nH+]c2)CC1 ZINC001308315981 1070355096 /nfs/dbraw/zinc/35/50/96/1070355096.db2.gz SYRVSCKJZRTRIX-UHFFFAOYSA-N 1 2 453.587 3.587 20 10 JHCDLO O=C(c1ccccc1I)N1CC[NH+](Cc2ccc(Cl)cc2O)CC1 ZINC001308578990 1070394263 /nfs/dbraw/zinc/39/42/63/1070394263.db2.gz WFFNGMJQAVZLBD-UHFFFAOYSA-N 1 2 456.711 3.608 20 10 JHCDLO CC[C@@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 ZINC001311613555 1069465106 /nfs/dbraw/zinc/46/51/06/1069465106.db2.gz VVJUTTQPDBJAMF-QHCPKHFHSA-N 1 2 458.553 3.780 20 10 JHCDLO CC(C)(C)n1c[nH+]cc1[C@H]1CCCN(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)C1 ZINC001311614734 1069467257 /nfs/dbraw/zinc/46/72/57/1069467257.db2.gz MYLDFYDTTRBRNP-IBGZPJMESA-N 1 2 457.594 3.828 20 10 JHCDLO COc1cc(O)c(C[N@@H+]2CC[C@@H](c3ccc(F)cc3)[C@@H](NC(=O)C(F)(F)F)C2)cc1OC ZINC001308860345 1070450776 /nfs/dbraw/zinc/45/07/76/1070450776.db2.gz NYHUTRMQVCOOCJ-IRXDYDNUSA-N 1 2 456.436 3.585 20 10 JHCDLO COc1cc(O)c(C[N@H+]2CC[C@@H](c3ccc(F)cc3)[C@@H](NC(=O)C(F)(F)F)C2)cc1OC ZINC001308860345 1070450778 /nfs/dbraw/zinc/45/07/78/1070450778.db2.gz NYHUTRMQVCOOCJ-IRXDYDNUSA-N 1 2 456.436 3.585 20 10 JHCDLO CCN(CC)c1ccc(Cn2c(CC(C)C)nnc2N2CC[NH+]([C@H](C)C(=O)N3CCCC3)CC2)cc1 ZINC001313680072 1070936827 /nfs/dbraw/zinc/93/68/27/1070936827.db2.gz RSPDELADXCPQMM-HSZRJFAPSA-N 1 2 495.716 3.504 20 10 JHCDLO CCOC(=O)C1C(C[N@@H+](Cc2ccccc2O)C[C@@H]2CCCO2)=NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000756336648 1071011793 /nfs/dbraw/zinc/01/17/93/1071011793.db2.gz OVFATTILIBPUEE-GBXCKJPGSA-N 1 2 499.995 3.898 20 10 JHCDLO CCOC(=O)C1C(C[N@H+](Cc2ccccc2O)C[C@@H]2CCCO2)=NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000756336648 1071011806 /nfs/dbraw/zinc/01/18/06/1071011806.db2.gz OVFATTILIBPUEE-GBXCKJPGSA-N 1 2 499.995 3.898 20 10 JHCDLO