smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c[nH]c(CN(C)C(=O)c2ccc(C[NH3+])cc2)[nH+]1 ZINC000218273462 359048300 /nfs/dbraw/zinc/04/83/00/359048300.db2.gz CVFNJLSUECMULY-UHFFFAOYSA-N 2 2 258.325 1.449 50 70 CDIALP C[NH+]1CCC2(CC1)CCCN(C(=O)Cn1cc[nH+]c1)CC2 ZINC000218480854 359055239 /nfs/dbraw/zinc/05/52/39/359055239.db2.gz KYZROPAAEKIFRI-UHFFFAOYSA-N 2 2 290.411 1.608 50 70 CDIALP C[N@@H+]1CCC[C@@H]1CC[NH+]1CCN(c2cccc(O)c2)CC1 ZINC000161318576 364478110 /nfs/dbraw/zinc/47/81/10/364478110.db2.gz GBGCWCGWDHNHCR-OAHLLOKOSA-N 2 2 289.423 1.999 50 70 CDIALP C[N@H+]1CCC[C@@H]1CC[NH+]1CCN(c2cccc(O)c2)CC1 ZINC000161318576 364478116 /nfs/dbraw/zinc/47/81/16/364478116.db2.gz GBGCWCGWDHNHCR-OAHLLOKOSA-N 2 2 289.423 1.999 50 70 CDIALP C[C@H](C1CCN(C(=O)Cc2c[nH+]c[nH]2)CC1)[NH+]1CCCC1 ZINC000217030797 358975490 /nfs/dbraw/zinc/97/54/90/358975490.db2.gz SBYAGDYIXQFSBN-CYBMUJFWSA-N 2 2 290.411 1.675 50 70 CDIALP CC[NH+](CC)CCCNc1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000218260632 359047612 /nfs/dbraw/zinc/04/76/12/359047612.db2.gz YQHMBYCAOWFJSP-UHFFFAOYSA-N 3 2 292.431 1.407 50 70 CDIALP CCc1[nH+]ccn1CCC(=O)NCCn1c[nH+]c(C)c1C ZINC000216937460 189707128 /nfs/dbraw/zinc/70/71/28/189707128.db2.gz GDSBIZCKPRPJDD-UHFFFAOYSA-N 2 2 289.383 1.465 50 70 CDIALP [NH3+]C1CC(c2cc(NCc3cn4ccccc4[nH+]3)ncn2)C1 ZINC000218616113 359059226 /nfs/dbraw/zinc/05/92/26/359059226.db2.gz SDKFFUBWLGMGMB-UHFFFAOYSA-N 2 2 294.362 1.941 50 70 CDIALP Cc1cc(C)nc(CNc2cc(C3CC([NH3+])C3)[nH+]c(N)n2)n1 ZINC000218255151 359047574 /nfs/dbraw/zinc/04/75/74/359047574.db2.gz YFMUAQNFQDGSTB-UHFFFAOYSA-N 2 2 299.382 1.282 50 70 CDIALP CN(Cc1ccccn1)c1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000218419443 398208259 /nfs/dbraw/zinc/20/82/59/398208259.db2.gz UAMSWHCUCULPKZ-UHFFFAOYSA-N 2 2 284.367 1.295 50 70 CDIALP Nc1nc(NCCc2cscn2)cc([C@H]2C[C@H]([NH3+])C2)[nH+]1 ZINC000218575384 359057886 /nfs/dbraw/zinc/05/78/86/359057886.db2.gz XLMHKTWDHRHVEN-DTORHVGOSA-N 2 2 290.396 1.375 50 70 CDIALP Cc1nc(CNc2cc(C3CC([NH3+])C3)[nH+]c(N)n2)cs1 ZINC000218706808 359062268 /nfs/dbraw/zinc/06/22/68/359062268.db2.gz SKQFQCMOWQSKQX-UHFFFAOYSA-N 2 2 290.396 1.641 50 70 CDIALP C[C@H](C(=O)N(C)C)[N@@H+](C)Cc1cc(C[NH+](C)C)cs1 ZINC000218633733 359060086 /nfs/dbraw/zinc/06/00/86/359060086.db2.gz QLMDYGYREHIRFR-LLVKDONJSA-N 2 2 283.441 1.718 50 70 CDIALP O=C(C[NH+]1CCCCCCC1)NCc1[nH]cc[nH+]1 ZINC000217364601 358996398 /nfs/dbraw/zinc/99/63/98/358996398.db2.gz LFLHBNFANCDTER-UHFFFAOYSA-N 2 2 250.346 1.292 50 70 CDIALP COc1ccccc1CNc1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000218739246 359063584 /nfs/dbraw/zinc/06/35/84/359063584.db2.gz XDPFETLYIWNPED-UHFFFAOYSA-N 2 2 299.378 1.884 50 70 CDIALP [NH3+]Cc1ccc(C(=O)NCCCc2[nH]cc[nH+]2)cc1 ZINC000159406412 362319156 /nfs/dbraw/zinc/31/91/56/362319156.db2.gz CKIKIYWAVXNANN-UHFFFAOYSA-N 2 2 258.325 1.231 50 70 CDIALP CCC[N@@H+]1CC[C@@H](NC(=O)C[NH+](C)Cc2cccnc2)C1 ZINC000217503348 359006277 /nfs/dbraw/zinc/00/62/77/359006277.db2.gz QQVPSCNIQODMKV-OAHLLOKOSA-N 2 2 290.411 1.114 50 70 CDIALP CCC[N@H+]1CC[C@@H](NC(=O)C[NH+](C)Cc2cccnc2)C1 ZINC000217503348 359006282 /nfs/dbraw/zinc/00/62/82/359006282.db2.gz QQVPSCNIQODMKV-OAHLLOKOSA-N 2 2 290.411 1.114 50 70 CDIALP CCC[NH+]1CC[C@@H](NC(=O)C[N@H+](C)Cc2cccnc2)C1 ZINC000217503348 359006285 /nfs/dbraw/zinc/00/62/85/359006285.db2.gz QQVPSCNIQODMKV-OAHLLOKOSA-N 2 2 290.411 1.114 50 70 CDIALP CCC[NH+]1CC[C@@H](NC(=O)C[N@@H+](C)Cc2cccnc2)C1 ZINC000217503348 359006288 /nfs/dbraw/zinc/00/62/88/359006288.db2.gz QQVPSCNIQODMKV-OAHLLOKOSA-N 2 2 290.411 1.114 50 70 CDIALP C[C@@H](C1CCN(C(=O)Cc2c[nH+]c[nH]2)CC1)[NH+]1CCCC1 ZINC000217030761 189707899 /nfs/dbraw/zinc/70/78/99/189707899.db2.gz SBYAGDYIXQFSBN-ZDUSSCGKSA-N 2 2 290.411 1.675 50 70 CDIALP Cc1[nH+]ccn1CCC(=O)NCc1c[nH+]cn1CC(C)C ZINC000218416423 398208141 /nfs/dbraw/zinc/20/81/41/398208141.db2.gz UZHUZQGKWGICTK-UHFFFAOYSA-N 2 2 289.383 1.751 50 70 CDIALP Nc1[nH+]cccc1CNC(=O)CCC[NH+]1CCCC1 ZINC000218724749 359063341 /nfs/dbraw/zinc/06/33/41/359063341.db2.gz TZVFJSDXQDSAJK-UHFFFAOYSA-N 2 2 262.357 1.156 50 70 CDIALP C[C@@H](C(=O)N(C)C)[N@@H+](C)Cc1cc(C[NH+](C)C)cs1 ZINC000218633645 359060217 /nfs/dbraw/zinc/06/02/17/359060217.db2.gz QLMDYGYREHIRFR-NSHDSACASA-N 2 2 283.441 1.718 50 70 CDIALP CCC[N@@H+]1CC[C@H](NC(=O)C[NH+](C)Cc2cccnc2)C1 ZINC000217503420 359005824 /nfs/dbraw/zinc/00/58/24/359005824.db2.gz QQVPSCNIQODMKV-HNNXBMFYSA-N 2 2 290.411 1.114 50 70 CDIALP CCC[N@H+]1CC[C@H](NC(=O)C[NH+](C)Cc2cccnc2)C1 ZINC000217503420 359005827 /nfs/dbraw/zinc/00/58/27/359005827.db2.gz QQVPSCNIQODMKV-HNNXBMFYSA-N 2 2 290.411 1.114 50 70 CDIALP CCC[NH+]1CC[C@H](NC(=O)C[N@H+](C)Cc2cccnc2)C1 ZINC000217503420 359005834 /nfs/dbraw/zinc/00/58/34/359005834.db2.gz QQVPSCNIQODMKV-HNNXBMFYSA-N 2 2 290.411 1.114 50 70 CDIALP CCC[NH+]1CC[C@H](NC(=O)C[N@@H+](C)Cc2cccnc2)C1 ZINC000217503420 359005837 /nfs/dbraw/zinc/00/58/37/359005837.db2.gz QQVPSCNIQODMKV-HNNXBMFYSA-N 2 2 290.411 1.114 50 70 CDIALP C[N@@H+]1CCN(C(=O)Cc2c[nH+]c[nH]2)C[C@H]1c1ccccc1 ZINC000217126583 358981649 /nfs/dbraw/zinc/98/16/49/358981649.db2.gz HTBZPPFHEXTFES-HNNXBMFYSA-N 2 2 284.363 1.468 50 70 CDIALP C[N@H+]1CCN(C(=O)Cc2c[nH+]c[nH]2)C[C@H]1c1ccccc1 ZINC000217126583 358981653 /nfs/dbraw/zinc/98/16/53/358981653.db2.gz HTBZPPFHEXTFES-HNNXBMFYSA-N 2 2 284.363 1.468 50 70 CDIALP Nc1nc(NCCCc2ccco2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000218358833 359051069 /nfs/dbraw/zinc/05/10/69/359051069.db2.gz UHWXSUIABXGUGL-UHFFFAOYSA-N 2 2 287.367 1.901 50 70 CDIALP C[N@@H+]1CCN(C(=O)Cc2c[nH+]c[nH]2)C[C@@H]1c1ccccc1 ZINC000217126572 358981228 /nfs/dbraw/zinc/98/12/28/358981228.db2.gz HTBZPPFHEXTFES-OAHLLOKOSA-N 2 2 284.363 1.468 50 70 CDIALP C[N@H+]1CCN(C(=O)Cc2c[nH+]c[nH]2)C[C@@H]1c1ccccc1 ZINC000217126572 358981233 /nfs/dbraw/zinc/98/12/33/358981233.db2.gz HTBZPPFHEXTFES-OAHLLOKOSA-N 2 2 284.363 1.468 50 70 CDIALP