smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC(=[NH2+])NC(=N)N)c(C)c1 ZINC000013635912 178359101 /nfs/dbraw/zinc/35/91/01/178359101.db2.gz NEOMBHNYODRTQG-UHFFFAOYSA-N 1 3 205.265 0.733 50 30 BCEAHO Cc1ccc(NC(=N)NC(N)=[NH2+])c(C)c1 ZINC000013635912 178359103 /nfs/dbraw/zinc/35/91/03/178359103.db2.gz NEOMBHNYODRTQG-UHFFFAOYSA-N 1 3 205.265 0.733 50 30 BCEAHO CCc1ccc(NC(=N)NC(N)=[NH2+])cc1 ZINC000020458499 188352940 /nfs/dbraw/zinc/35/29/40/188352940.db2.gz WPKBSPYSDWCUOQ-UHFFFAOYSA-N 1 3 205.265 0.869 50 30 BCEAHO CCc1ccc(NC(=[NH2+])NC(=N)N)cc1 ZINC000020458499 188352942 /nfs/dbraw/zinc/35/29/42/188352942.db2.gz WPKBSPYSDWCUOQ-UHFFFAOYSA-N 1 3 205.265 0.869 50 30 BCEAHO CN(C)CCC(=NNC(N)=[NH2+])c1ccccc1 ZINC000004804246 384083962 /nfs/dbraw/zinc/08/39/62/384083962.db2.gz KRWIOXJCJGHARS-RVDMUPIBSA-N 1 3 233.319 0.825 50 30 BCEAHO CCC(CC)(CNC(NC)=[NH+]C)N(C)C ZINC000058304771 168324078 /nfs/dbraw/zinc/32/40/78/168324078.db2.gz JYVHKSLDZNJITF-UHFFFAOYSA-N 1 3 214.357 0.902 50 30 BCEAHO CCC(CC)(CNC(=[NH2+])NCCOC)N(C)C ZINC000058380143 168324373 /nfs/dbraw/zinc/32/43/73/168324373.db2.gz FPPUUUKFQDHENM-UHFFFAOYSA-N 1 3 244.383 0.658 50 30 BCEAHO CCN1CCC[C@H]1CNC(=[NH2+])NCCCOC ZINC000252490989 363436219 /nfs/dbraw/zinc/43/62/19/363436219.db2.gz LHLNBXCAYQMPNT-NSHDSACASA-N 1 3 242.367 0.412 50 30 BCEAHO CN(C)CCCNC(=[NH2+])NCC1CCC1 ZINC000104152822 410926432 /nfs/dbraw/zinc/92/64/32/410926432.db2.gz CSDLHPXVMKGMEG-UHFFFAOYSA-N 1 3 212.341 0.643 50 30 BCEAHO N=C(NC(N)=[NH2+])Nc1ccc(Cl)cc1 ZINC000013467525 181188593 /nfs/dbraw/zinc/18/85/93/181188593.db2.gz HTYFFCPFVMJTKM-UHFFFAOYSA-N 1 3 211.656 0.769 50 30 in-vitro BCEAHO C[C@H](O)C[NH+]1CCC(CNCCC#N)CC1 ZINC000069653314 388423293 /nfs/dbraw/zinc/42/32/93/388423293.db2.gz WOPSFPYDYLJMDH-NSHDSACASA-N 1 3 225.336 0.582 50 30 BCEAHO CC[C@H](C)NC(=[NH2+])NCCCN(C)C ZINC000058185120 171246194 /nfs/dbraw/zinc/24/61/94/171246194.db2.gz JURYFBAAXQDZPP-VIFPVBQESA-N 1 3 200.330 0.641 50 30 BCEAHO C=CCN(CC=C)CCN1CC[NH2+]CC1 ZINC000022028681 166335621 /nfs/dbraw/zinc/33/56/21/166335621.db2.gz SFAMDHGYCIJPNY-UHFFFAOYSA-N 1 3 209.337 0.566 50 30 BCEAHO C=CCNC(NCCOC)=[NH+]CCCN(C)C ZINC000075583068 359334803 /nfs/dbraw/zinc/33/48/03/359334803.db2.gz FVARXQLXKRZXJI-UHFFFAOYSA-N 1 3 242.367 0.306 50 30 BCEAHO C[C@@H](CC#N)NCC1CC[NH+](CCO)CC1 ZINC000069444212 388416492 /nfs/dbraw/zinc/41/64/92/388416492.db2.gz UGWVYEQNUJAKDB-NSHDSACASA-N 1 3 225.336 0.582 50 30 BCEAHO C=CCN(CC=C)CCCN1CC[NH2+]CC1 ZINC000022028939 166335897 /nfs/dbraw/zinc/33/58/97/166335897.db2.gz ZOZYCTDRMYGAKS-UHFFFAOYSA-N 1 3 223.364 0.956 50 30 BCEAHO CC[C@H](CNC(=[NH2+])NC1CC1)N1CCCC1 ZINC000066245287 136210840 /nfs/dbraw/zinc/21/08/40/136210840.db2.gz CEKXPLNXTIYIBB-LLVKDONJSA-N 1 3 224.352 0.928 50 30 BCEAHO CN(C)CC1(CNC(=[NH2+])N(C)C)CCCC1 ZINC000097376247 342791967 /nfs/dbraw/zinc/79/19/67/342791967.db2.gz GXQJDAKEWVIZJV-UHFFFAOYSA-N 1 3 226.368 0.985 50 30 BCEAHO SCC[N@@H+]1CCNCCSCC1 ZINC000068606272 191001965 /nfs/dbraw/zinc/00/19/65/191001965.db2.gz ZOCHUVYSRZOLME-UHFFFAOYSA-N 1 3 206.380 0.555 50 30 BCEAHO SCC[N@H+]1CCNCCSCC1 ZINC000068606272 191001968 /nfs/dbraw/zinc/00/19/68/191001968.db2.gz ZOCHUVYSRZOLME-UHFFFAOYSA-N 1 3 206.380 0.555 50 30 BCEAHO C[C@H](CC#N)NCC1CC[NH+](CCO)CC1 ZINC000069444215 388416306 /nfs/dbraw/zinc/41/63/06/388416306.db2.gz UGWVYEQNUJAKDB-LLVKDONJSA-N 1 3 225.336 0.582 50 30 BCEAHO CC[C@@H](CNC(=[NH2+])NCCOC)N1CCCC1 ZINC000066245274 388656454 /nfs/dbraw/zinc/65/64/54/388656454.db2.gz QBNXIPYNRDBIIS-NSHDSACASA-N 1 3 242.367 0.412 50 30 BCEAHO CC[C@@H](C)NC(=[NH2+])NCCCN(C)C ZINC000058185116 398071862 /nfs/dbraw/zinc/07/18/62/398071862.db2.gz JURYFBAAXQDZPP-SECBINFHSA-N 1 3 200.330 0.641 50 30 BCEAHO CCOc1ccc(NC(=N)NC(N)=[NH2+])cc1 ZINC000002016595 342714492 /nfs/dbraw/zinc/71/44/92/342714492.db2.gz CHEQLSSMGDBGBI-UHFFFAOYSA-N 1 3 221.264 0.515 50 30 BCEAHO CCc1ccccc1NC(=N)NC(N)=[NH2+] ZINC000020458492 347451749 /nfs/dbraw/zinc/45/17/49/347451749.db2.gz BYZOWXVLGZJDGW-UHFFFAOYSA-N 1 3 205.265 0.869 50 30 BCEAHO [NH3+]C[C@H]1CCN(Cc2ccc(C#CCO)cc2)C1 ZINC000071771372 387114901 /nfs/dbraw/zinc/11/49/01/387114901.db2.gz YTPOCVBRWFXPBB-OAHLLOKOSA-N 1 3 244.338 0.811 50 30 BCEAHO C=C(C)CNC(=[NH2+])NC[C@H]1CCCN1CC ZINC000225545090 188180889 /nfs/dbraw/zinc/18/08/89/188180889.db2.gz MWBIXZBUBSFCGK-LLVKDONJSA-N 1 3 224.352 0.951 50 30 BCEAHO C[C@@H](O)C[NH+]1CCC(CNCCC#N)CC1 ZINC000069653315 388422852 /nfs/dbraw/zinc/42/28/52/388422852.db2.gz WOPSFPYDYLJMDH-LLVKDONJSA-N 1 3 225.336 0.582 50 30 BCEAHO CC[C@@H](CNC(=[NH2+])NC1CC1)N1CCCC1 ZINC000066245286 388656578 /nfs/dbraw/zinc/65/65/78/388656578.db2.gz CEKXPLNXTIYIBB-NSHDSACASA-N 1 3 224.352 0.928 50 30 BCEAHO CC[C@H](CNC(=[NH2+])NCCOC)N1CCCC1 ZINC000066245275 388656638 /nfs/dbraw/zinc/65/66/38/388656638.db2.gz QBNXIPYNRDBIIS-LLVKDONJSA-N 1 3 242.367 0.412 50 30 BCEAHO C=C(C)CNC(=[NH2+])NC[C@@H]1CCCN1CC ZINC000252538285 518602664 /nfs/dbraw/zinc/60/26/64/518602664.db2.gz MWBIXZBUBSFCGK-NSHDSACASA-N 1 3 224.352 0.951 50 30 BCEAHO C#Cc1cccc(NC(=N)NC(N)=[NH2+])c1 ZINC000020459012 347451124 /nfs/dbraw/zinc/45/11/24/347451124.db2.gz CPEKPECRXFUEOT-UHFFFAOYSA-N 1 3 201.233 0.498 50 30 BCEAHO N#CCCNCC1CC[NH+](CCO)CC1 ZINC000072253926 343097459 /nfs/dbraw/zinc/09/74/59/343097459.db2.gz IWDWWPNYKKUUGN-UHFFFAOYSA-N 1 3 211.309 0.194 50 30 BCEAHO CNC(NC[C@H]1CCCN1CC(C)C)=[NH+]C ZINC000130555931 385261086 /nfs/dbraw/zinc/26/10/86/385261086.db2.gz WSNRFLWLGJGOSA-LLVKDONJSA-N 1 3 226.368 0.902 50 30 BCEAHO [NH3+]C[C@@H]1CCN(Cc2ccc(C#CCO)cc2)C1 ZINC000071771374 387114399 /nfs/dbraw/zinc/11/43/99/387114399.db2.gz YTPOCVBRWFXPBB-HNNXBMFYSA-N 1 3 244.338 0.811 50 30 BCEAHO C[C@H]1Cc2ccccc2N1C(=N)NC(N)=[NH2+] ZINC000006714207 177389645 /nfs/dbraw/zinc/38/96/45/177389645.db2.gz IJFDVPAOUUJQQA-ZETCQYMHSA-N 1 3 217.276 0.646 50 30 BCEAHO