smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCC[C@@H](C)[NH2+][C@@H](C)CCC(C)C ZINC000059090080 168656233 /nfs/dbraw/zinc/65/62/33/168656233.db2.gz GZYIPRPMUZKUGT-CVEARBPZSA-N 1 0 241.463 5.150 10 30 BKEERO CCCCCCC[C@H](C)[NH2+][C@@H](C)CCC(C)C ZINC000059090081 168657548 /nfs/dbraw/zinc/65/75/48/168657548.db2.gz GZYIPRPMUZKUGT-HOTGVXAUSA-N 1 0 241.463 5.150 10 30 BKEERO CCCCCCCC[C@H](C[NH3+])CCCCCC ZINC000059123110 363749679 /nfs/dbraw/zinc/74/96/79/363749679.db2.gz HEGUXAZWCQVLPV-MRXNPFEDSA-N 1 0 241.463 5.282 10 30 BKEERO CCCCCCCC[C@@H](C[NH3+])CCCCCC ZINC000059123113 363749726 /nfs/dbraw/zinc/74/97/26/363749726.db2.gz HEGUXAZWCQVLPV-INIZCTEOSA-N 1 0 241.463 5.282 10 30 BKEERO CCCCCCC[N+](CCC)(CCC)CCC ZINC000059555464 717131450 /nfs/dbraw/zinc/13/14/50/717131450.db2.gz CTNRYAUOPJKSLW-UHFFFAOYSA-N 1 0 242.471 5.004 10 30 BKEERO CCCCCCCCCC[N+](CC)(CC)CC ZINC000060138568 717131917 /nfs/dbraw/zinc/13/19/17/717131917.db2.gz FMGOXRYKYRAOGN-UHFFFAOYSA-N 1 0 242.471 5.004 10 30 BKEERO CCCCCCCCCC[NH2+]C[C@H](C)CCC ZINC000078160204 168650524 /nfs/dbraw/zinc/65/05/24/168650524.db2.gz NBEIDDYYYGHOED-MRXNPFEDSA-N 1 0 241.463 5.153 10 30 BKEERO CCCCCCCCCCCCC[C@H]([NH3+])CC ZINC000080116144 168649600 /nfs/dbraw/zinc/64/96/00/168649600.db2.gz BTDXQNGXULFDKV-MRXNPFEDSA-N 1 0 241.463 5.425 10 30 BKEERO CCCCCCCCCCCC[C@@H]([NH3+])CCC ZINC000080222388 188137751 /nfs/dbraw/zinc/13/77/51/188137751.db2.gz PXAUTYVAPRPCAD-INIZCTEOSA-N 1 0 241.463 5.425 10 30 BKEERO CCCCCCCCCC[N+](C)(C)CCCC ZINC000080307664 717135225 /nfs/dbraw/zinc/13/52/25/717135225.db2.gz BFWWTZJFBPOWOZ-UHFFFAOYSA-N 1 0 242.471 5.004 10 30 BKEERO CCCCCCCCCCCC[C@](C)([NH3+])CC ZINC000082041516 187446921 /nfs/dbraw/zinc/44/69/21/187446921.db2.gz IOQCFPQWNINCQT-MRXNPFEDSA-N 1 0 241.463 5.425 10 30 BKEERO CCCCCCCC[C@H]([NH3+])CCCCCCC ZINC000103734142 168654336 /nfs/dbraw/zinc/65/43/36/168654336.db2.gz MHRITDAIAZETRS-MRXNPFEDSA-N 1 0 241.463 5.425 10 30 BKEERO CCCCCCCCCC[C@](C)([NH3+])[C@@H](C)CC ZINC000103930686 168650279 /nfs/dbraw/zinc/65/02/79/168650279.db2.gz VAOLNCNNVIHMBG-HOTGVXAUSA-N 1 0 241.463 5.281 10 30 BKEERO CCCCCCCCC[C@@H](C(C)C)[C@@H](C)[NH2+]C ZINC000103940262 168651159 /nfs/dbraw/zinc/65/11/59/168651159.db2.gz FNGVELUCJNWMTF-CVEARBPZSA-N 1 0 241.463 5.007 10 30 BKEERO CCCCCCCC[NH2+][C@@H](CC)c1ccccc1 ZINC000103980612 168652736 /nfs/dbraw/zinc/65/27/36/168652736.db2.gz ARJWTNJFODOQOJ-KRWDZBQOSA-N 1 0 247.426 5.088 10 30 BKEERO CCCCCCCC[C@@H](C[NH2+]CC)CC(C)C ZINC000103996152 168654041 /nfs/dbraw/zinc/65/40/41/168654041.db2.gz QLDHCLGKVRMYLD-MRXNPFEDSA-N 1 0 241.463 5.009 10 30 BKEERO CCCCCCCCC(CC)(CC)C[NH2+]CC ZINC000103997983 187804485 /nfs/dbraw/zinc/80/44/85/187804485.db2.gz LCOXCUYHHUEVGA-UHFFFAOYSA-N 1 0 241.463 5.153 10 30 BKEERO CCCCCCCC[C@@H](CC)C[NH2+]C(C)(C)C ZINC000104007380 168654198 /nfs/dbraw/zinc/65/41/98/168654198.db2.gz YIOQDXCVQAETDV-OAHLLOKOSA-N 1 0 241.463 5.151 10 30 BKEERO CCCCCCCCCC[C@@H](C[NH2+]C)C(C)C ZINC000104010469 168650653 /nfs/dbraw/zinc/65/06/53/168650653.db2.gz NLBLFALHEJDQSP-INIZCTEOSA-N 1 0 241.463 5.009 10 30 BKEERO CCCCCCCCCC(C)(C)C[NH2+]C(C)C ZINC000104012391 188150233 /nfs/dbraw/zinc/15/02/33/188150233.db2.gz VSQQLOXDUFNBBX-UHFFFAOYSA-N 1 0 241.463 5.151 10 30 BKEERO CCCCCCCCCC[C@@H](C)C[NH2+]C(C)C ZINC000104015751 168649861 /nfs/dbraw/zinc/64/98/61/168649861.db2.gz IZVVMQZZKQLRHD-MRXNPFEDSA-N 1 0 241.463 5.151 10 30 BKEERO CCCCCCCCCC[C@H](CCC)C[NH2+]C ZINC000104015805 168650485 /nfs/dbraw/zinc/65/04/85/168650485.db2.gz YWRZOVADIQDBGF-INIZCTEOSA-N 1 0 241.463 5.153 10 30 BKEERO CCCCCCCCCC[C@H](C)[C@@H](CC)[NH2+]C ZINC000104167987 168650011 /nfs/dbraw/zinc/65/00/11/168650011.db2.gz IVLWERHKAPMUCS-JKSUJKDBSA-N 1 0 241.463 5.151 10 30 BKEERO CCCCCCCCCC[C@@H](C)[C@H](CC)[NH2+]C ZINC000104167991 168650712 /nfs/dbraw/zinc/65/07/12/168650712.db2.gz IVLWERHKAPMUCS-CVEARBPZSA-N 1 0 241.463 5.151 10 30 BKEERO CCCCCCCCCC[C@H](C)[C@H](CC)[NH2+]C ZINC000104167994 168650270 /nfs/dbraw/zinc/65/02/70/168650270.db2.gz IVLWERHKAPMUCS-HOTGVXAUSA-N 1 0 241.463 5.151 10 30 BKEERO CCCCCCCCCC[NH2+]CCC(C)(C)C ZINC000106226052 168650464 /nfs/dbraw/zinc/65/04/64/168650464.db2.gz YVPFRXHZIZMBPW-UHFFFAOYSA-N 1 0 241.463 5.153 10 30 BKEERO CCCCCCCCCC[C@H]([NH3+])c1ccccc1 ZINC000106565549 369123901 /nfs/dbraw/zinc/12/39/01/369123901.db2.gz SUUFRNODWOBLIV-KRWDZBQOSA-N 1 0 247.426 5.217 10 30 BKEERO CCCCCCCCCC[C@@H]([NH3+])c1ccccc1 ZINC000106565552 369123218 /nfs/dbraw/zinc/12/32/18/369123218.db2.gz SUUFRNODWOBLIV-QGZVFWFLSA-N 1 0 247.426 5.217 10 30 BKEERO CCCCCCC[C@@](CC)(CCCC)C[NH2+]C ZINC000110205589 168658576 /nfs/dbraw/zinc/65/85/76/168658576.db2.gz ZIZPOIJVYPRYRA-MRXNPFEDSA-N 1 0 241.463 5.153 10 30 BKEERO CCCCCCC[C@](CC)(CCCC)C[NH2+]C ZINC000110205591 168658283 /nfs/dbraw/zinc/65/82/83/168658283.db2.gz ZIZPOIJVYPRYRA-INIZCTEOSA-N 1 0 241.463 5.153 10 30 BKEERO CCCCCCCCCCC[C@@H](C)[N+](C)(C)C ZINC000111461853 717148724 /nfs/dbraw/zinc/14/87/24/717148724.db2.gz FNCOVDIJKVXINQ-MRXNPFEDSA-N 1 0 242.471 5.002 10 30 BKEERO CCCCCCCCCCC[C@H](C)[N+](C)(C)C ZINC000111461857 717148752 /nfs/dbraw/zinc/14/87/52/717148752.db2.gz FNCOVDIJKVXINQ-INIZCTEOSA-N 1 0 242.471 5.002 10 30 BKEERO CCCCCC/C=C\CCCCCCCC[NH3+] ZINC000114110964 368922917 /nfs/dbraw/zinc/92/29/17/368922917.db2.gz UATFHWVUSDADRL-FPLPWBNLSA-N 1 0 239.447 5.202 10 30 BKEERO CCCCCCCCCCCCC[N+](C)(C)C ZINC000114431383 534983638 /nfs/dbraw/zinc/98/36/38/534983638.db2.gz CUHTWKRYGOJCEX-UHFFFAOYSA-N 1 0 242.471 5.004 10 30 BKEERO CCCCCCCCCC/[NH+]=C/c1ccccc1 ZINC000138446085 519979771 /nfs/dbraw/zinc/97/97/71/519979771.db2.gz TXEKAVCIGITHNC-FBMGVBCBSA-N 1 0 245.410 5.246 10 30 BKEERO CCCCCCCCCCCC[PH+](C)C ZINC000138791730 345786664 /nfs/dbraw/zinc/78/66/64/345786664.db2.gz RIXFPXRYYYJJKF-UHFFFAOYSA-N 1 0 230.376 5.649 10 30 BKEERO CCCCCCC[N+](C)(C)CCCCCCC ZINC000139184668 717151830 /nfs/dbraw/zinc/15/18/30/717151830.db2.gz MVFNHXRNAFMHCK-UHFFFAOYSA-N 1 0 242.471 5.004 10 30 BKEERO CCCCCCCCC[N+](C)(C)c1ccccc1 ZINC000139216005 717151742 /nfs/dbraw/zinc/15/17/42/717151742.db2.gz VTWXCFZSESACNA-UHFFFAOYSA-N 1 0 248.434 5.004 10 30 BKEERO CCCCCCC[N@@+](C)(CCC)CCCCC ZINC000256087243 717175976 /nfs/dbraw/zinc/17/59/76/717175976.db2.gz GWUGZMSBOKLNCU-KRWDZBQOSA-N 1 0 242.471 5.004 10 30 BKEERO CCCCCCC[N@+](C)(CCC)CCCCC ZINC000256087244 717175984 /nfs/dbraw/zinc/17/59/84/717175984.db2.gz GWUGZMSBOKLNCU-QGZVFWFLSA-N 1 0 242.471 5.004 10 30 BKEERO