smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](CCO)Cc1cncnc1 218310432 583491741 /nfs/dbraw/zinc/49/17/41/583491741.db2.gz IIAUNBZGVHISEN-UHFFFAOYSA-N 1 1 167.212 -0.099 10 70 ABIEMO C[N@@H+](CCO)Cc1cncnc1 218310432 583491742 /nfs/dbraw/zinc/49/17/42/583491742.db2.gz IIAUNBZGVHISEN-UHFFFAOYSA-N 1 1 167.212 -0.099 10 70 ABIEMO C[C@H]1C[N@@H+]([SiH3])C[C@@H](C)O1 584623867 490153898 /nfs/dbraw/zinc/15/38/98/490153898.db2.gz ZMZLYAVDMDKCMW-OLQVQODUSA-N 1 1 145.278 -0.624 10 70 ABIEMO NC1=NC(=O)[C@]2(CC[N@H+](C3CC3)C2)O1 160721628 344175656 /nfs/dbraw/zinc/17/56/56/344175656.db2.gz UUNUIGUHPSCSDD-SECBINFHSA-N 1 1 195.222 -0.535 10 70 ABIEMO CC(C)[N@H+]1CC[C@@]2(C1)OC(N)=NC2=O 160782340 344177949 /nfs/dbraw/zinc/17/79/49/344177949.db2.gz UOMFMJYKTHEYSU-VIFPVBQESA-N 1 1 197.238 -0.289 10 70 ABIEMO NC1=NC(=O)[C@@]2(CC[N@H+](C3CC3)C2)O1 160721756 344175320 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10 70 ABIEMO COCC[N@@H+](CCO)C[C@@H](C)CO 160939339 538056544 /nfs/dbraw/zinc/05/65/44/538056544.db2.gz MCLACDBHFLLUFF-SECBINFHSA-N 1 1 191.271 -0.445 10 70 ABIEMO COCC[N@@H+](CCO)[C@@H]1CCOC1 161348245 538058784 /nfs/dbraw/zinc/05/87/84/538058784.db2.gz RRLYTMKJMWZHLJ-SECBINFHSA-N 1 1 189.255 -0.284 10 70 ABIEMO COCC[N@@H+](CCO)[C@H]1CCOC1 161348364 538060774 /nfs/dbraw/zinc/06/07/74/538060774.db2.gz RRLYTMKJMWZHLJ-VIFPVBQESA-N 1 1 189.255 -0.284 10 70 ABIEMO CC(C)OCC[N@@H+](C)C[C@@H](O)CO 216743941 572002563 /nfs/dbraw/zinc/00/25/63/572002563.db2.gz XETMRXFQATYECO-SECBINFHSA-N 1 1 191.271 -0.304 10 70 ABIEMO CC(C)OCC[N@@H+](C)C[C@H](O)CO 216743896 572001980 /nfs/dbraw/zinc/00/19/80/572001980.db2.gz XETMRXFQATYECO-VIFPVBQESA-N 1 1 191.271 -0.304 10 70 ABIEMO [N-]=[N+]=NC(=O)[C@@H]([NH3+])CCC(N)=O 238665681 572357538 /nfs/dbraw/zinc/35/75/38/572357538.db2.gz FCMVHTBOISSLKI-VKHMYHEASA-N 1 1 171.160 -0.584 10 70 ABIEMO CC(=O)N[C@H]1CC[N@@H+](CCC[NH3+])C1 160218661 486974429 /nfs/dbraw/zinc/97/44/29/486974429.db2.gz TWMFFFRYVFSYIC-VIFPVBQESA-N 1 1 185.271 -0.454 10 70 ABIEMO CC(=O)N[C@H]1CCN(CCC[NH3+])C1 160218661 486974433 /nfs/dbraw/zinc/97/44/33/486974433.db2.gz TWMFFFRYVFSYIC-VIFPVBQESA-N 1 1 185.271 -0.454 10 70 ABIEMO CC(=O)N[C@@H]1CC[N@@H+](CCC[NH3+])C1 160218525 486974930 /nfs/dbraw/zinc/97/49/30/486974930.db2.gz TWMFFFRYVFSYIC-SECBINFHSA-N 1 1 185.271 -0.454 10 70 ABIEMO CC(=O)N[C@@H]1CCN(CCC[NH3+])C1 160218525 486974934 /nfs/dbraw/zinc/97/49/34/486974934.db2.gz TWMFFFRYVFSYIC-SECBINFHSA-N 1 1 185.271 -0.454 10 70 ABIEMO C[C@@H](CO)[N@@H+](C)C[C@@H]1CCC(=O)N1 218149989 487028890 /nfs/dbraw/zinc/02/88/90/487028890.db2.gz BRNFTGDYCBRIBY-YUMQZZPRSA-N 1 1 186.255 -0.422 10 70 ABIEMO CN([SiH3])c1cccc[nH+]1 584622482 487295195 /nfs/dbraw/zinc/29/51/95/487295195.db2.gz YCSONVCUFCSGGI-UHFFFAOYSA-N 1 1 138.246 -0.202 10 70 ABIEMO