smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(CC)[N@H+](C)CCC(=O)OC 36789379 1169074527 /nfs/dbraw/zinc/07/45/27/1169074527.db2.gz BIPIORYCMGBKEB-UHFFFAOYSA-N 1 0 187.283 1.670 30 0 ADACRO Cc1[nH+]c2ccc(N)cn2c1C 20393239 572217714 /nfs/dbraw/zinc/21/77/14/572217714.db2.gz GJFTUFNJLUFAMP-UHFFFAOYSA-N 1 0 161.208 1.533 30 0 ADACRO CCCC[C@](CC)(C[NH3+])OC 39135543 343204199 /nfs/dbraw/zinc/20/41/99/343204199.db2.gz OFXIBNDAYFJGJV-SECBINFHSA-N 1 0 159.273 1.931 30 0 ADACRO CCCC(C[NH3+])(CCC)OC 39135544 343204248 /nfs/dbraw/zinc/20/42/48/343204248.db2.gz YQNRQPMSVKBJCH-UHFFFAOYSA-N 1 0 159.273 1.931 30 0 ADACRO C[NH+]1CCC(C(F)(F)F)CC1 60247685 343352149 /nfs/dbraw/zinc/35/21/49/343352149.db2.gz GENRMUUSRZVCQV-UHFFFAOYSA-N 1 0 167.174 1.891 30 0 ADACRO CC(=O)CC[NH+]1CCCCCC1 1851488 166241700 /nfs/dbraw/zinc/24/17/00/166241700.db2.gz HFIIJQUYRMBXPX-UHFFFAOYSA-N 1 0 169.268 1.842 30 0 ADACRO CCC[C@@H]([NH3+])C(C)C 35784098 167045271 /nfs/dbraw/zinc/04/52/71/167045271.db2.gz BAXIQGRSUXFBCH-SSDOTTSWSA-N 1 0 115.220 1.770 30 0 ADACRO CCC[C@@](CC)(C[NH3+])OC 85652773 167058753 /nfs/dbraw/zinc/05/87/53/167058753.db2.gz MQNPORUXTUQUSF-QMMMGPOBSA-N 1 0 145.246 1.540 30 0 ADACRO CCC[C@@](C)(C[NH3+])OC 78724739 167059499 /nfs/dbraw/zinc/05/94/99/167059499.db2.gz WRAHVOABERQQLB-ZETCQYMHSA-N 1 0 131.219 1.150 30 0 ADACRO CCC[C@H]([NH3+])C(C)C 36684009 167079647 /nfs/dbraw/zinc/07/96/47/167079647.db2.gz BAXIQGRSUXFBCH-ZETCQYMHSA-N 1 0 115.220 1.770 30 0 ADACRO CCC[C@](CC)(C[NH3+])OC 85652776 167093954 /nfs/dbraw/zinc/09/39/54/167093954.db2.gz MQNPORUXTUQUSF-MRVPVSSYSA-N 1 0 145.246 1.540 30 0 ADACRO CCC[C@](C)(C[NH3+])OC 78724741 167094602 /nfs/dbraw/zinc/09/46/02/167094602.db2.gz WRAHVOABERQQLB-SSDOTTSWSA-N 1 0 131.219 1.150 30 0 ADACRO CCOC(=O)[C@H](C)C[NH+]1CCCCC1 39269676 167356925 /nfs/dbraw/zinc/35/69/25/167356925.db2.gz CYGKNLDPSKOOEX-SNVBAGLBSA-N 1 0 199.294 1.672 30 0 ADACRO COC(=O)C[C@@H](C)[NH+]1CCCCCC1 34465137 168094380 /nfs/dbraw/zinc/09/43/80/168094380.db2.gz SDHJSSYHXWOAEL-SNVBAGLBSA-N 1 0 199.294 1.814 30 0 ADACRO COC(=O)C[C@H](C)[NH+]1CCCCCC1 34465135 168097132 /nfs/dbraw/zinc/09/71/32/168097132.db2.gz SDHJSSYHXWOAEL-JTQLQIEISA-N 1 0 199.294 1.814 30 0 ADACRO CO[C@@](C)(C[NH3+])C(C)C 85099852 168211713 /nfs/dbraw/zinc/21/17/13/168211713.db2.gz IMXAZWRMUFKORX-ZETCQYMHSA-N 1 0 131.219 1.006 30 0 ADACRO CO[C@@](C)(C[NH3+])CC(C)C 85099767 168211740 /nfs/dbraw/zinc/21/17/40/168211740.db2.gz FSULTYGIVNQHNM-MRVPVSSYSA-N 1 0 145.246 1.396 30 0 ADACRO CO[C@@](C)(C[NH3+])CCC(C)C 85099847 168212684 /nfs/dbraw/zinc/21/26/84/168212684.db2.gz VVANEUPBXNPQIA-SECBINFHSA-N 1 0 159.273 1.786 30 0 ADACRO CO[C@](C)(C[NH3+])CCC(C)C 85099844 168221368 /nfs/dbraw/zinc/22/13/68/168221368.db2.gz VVANEUPBXNPQIA-VIFPVBQESA-N 1 0 159.273 1.786 30 0 ADACRO CO[C@](C)(C[NH3+])CC(C)C 85099766 168221755 /nfs/dbraw/zinc/22/17/55/168221755.db2.gz FSULTYGIVNQHNM-QMMMGPOBSA-N 1 0 145.246 1.396 30 0 ADACRO CO[C@](C)(C[NH3+])C(C)C 85099850 168222139 /nfs/dbraw/zinc/22/21/39/168222139.db2.gz IMXAZWRMUFKORX-SSDOTTSWSA-N 1 0 131.219 1.006 30 0 ADACRO FC(F)(F)[C@H]1SCC12C[NH2+]C2 96024454 169072497 /nfs/dbraw/zinc/07/24/97/169072497.db2.gz KWPVCJJJEQLBKW-BYPYZUCNSA-N 1 0 183.198 1.254 30 0 ADACRO FC(F)(F)[C@@H]1SCC12C[NH2+]C2 96024456 169073160 /nfs/dbraw/zinc/07/31/60/169073160.db2.gz KWPVCJJJEQLBKW-SCSAIBSYSA-N 1 0 183.198 1.254 30 0 ADACRO [NH3+][C@@H]1CCCN[C@@H]1c1ccccc1 33961547 169251883 /nfs/dbraw/zinc/25/18/83/169251883.db2.gz GFMAFYNUQDLPBP-GHMZBOCLSA-N 1 0 176.263 1.438 30 0 ADACRO CCC[C@H](C)[N@H+](C)CCC(=O)OC 35247941 343130829 /nfs/dbraw/zinc/13/08/29/343130829.db2.gz OFGLEEDDLJQSAU-VIFPVBQESA-N 1 0 187.283 1.670 30 0 ADACRO CCC[C@@H](C)[N@H+](C)CCC(=O)OC 35247939 343130848 /nfs/dbraw/zinc/13/08/48/343130848.db2.gz OFGLEEDDLJQSAU-SECBINFHSA-N 1 0 187.283 1.670 30 0 ADACRO CN(C)c1cccc(F)c1C[NH3+] 39082542 343197255 /nfs/dbraw/zinc/19/72/55/343197255.db2.gz DYTXIGGAZSWVIL-UHFFFAOYSA-N 1 0 168.215 1.350 30 0 ADACRO CCCC[C@@](CC)(C[NH3+])OC 39135542 343203978 /nfs/dbraw/zinc/20/39/78/343203978.db2.gz OFXIBNDAYFJGJV-VIFPVBQESA-N 1 0 159.273 1.931 30 0 ADACRO COC(=O)CC[N@H+](C)CCC(C)C 42338320 343240560 /nfs/dbraw/zinc/24/05/60/343240560.db2.gz WMZBQBAHEWYSTF-UHFFFAOYSA-N 1 0 187.283 1.527 30 0 ADACRO CCC(C)(C)[N@H+](C)CCC(=O)OC 68999977 343420518 /nfs/dbraw/zinc/42/05/18/343420518.db2.gz LXPFEDQDYSWAGI-UHFFFAOYSA-N 1 0 187.283 1.670 30 0 ADACRO CCCCC[C@@](C)(C[NH3+])OC 85652766 343646058 /nfs/dbraw/zinc/64/60/58/343646058.db2.gz ZRCXVJCAHXOORG-VIFPVBQESA-N 1 0 159.273 1.931 30 0 ADACRO CCCC[C@@](C)(C[NH3+])OC 85652770 343646065 /nfs/dbraw/zinc/64/60/65/343646065.db2.gz CFRAQHLKZRAORG-QMMMGPOBSA-N 1 0 145.246 1.540 30 0 ADACRO CCCCC[C@](C)(C[NH3+])OC 85652768 343646084 /nfs/dbraw/zinc/64/60/84/343646084.db2.gz ZRCXVJCAHXOORG-SECBINFHSA-N 1 0 159.273 1.931 30 0 ADACRO CCCC[C@](C)(C[NH3+])OC 85652771 343646301 /nfs/dbraw/zinc/64/63/01/343646301.db2.gz CFRAQHLKZRAORG-MRVPVSSYSA-N 1 0 145.246 1.540 30 0 ADACRO CN(C)c1cccc(Cl)c1C[NH3+] 20469753 351405933 /nfs/dbraw/zinc/40/59/33/351405933.db2.gz XNQGOPZRWXINFY-UHFFFAOYSA-N 1 0 184.670 1.865 30 0 ADACRO