smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]C[C@H]1CC[N@@H+](CCn2ccc([N+](=O)[O-])n2)C1 ZINC000430940078 388729802 /nfs/dbraw/zinc/72/98/02/388729802.db2.gz NJWGUIOWPUQZPV-SECBINFHSA-N 2 1 239.279 0.072 20 5 BCBDMP [NH3+]C1CC[NH+](CCn2ccc([N+](=O)[O-])n2)CC1 ZINC000430643971 388729942 /nfs/dbraw/zinc/72/99/42/388729942.db2.gz SNFGTBTURCKEDW-UHFFFAOYSA-N 2 1 239.279 0.214 20 5 BCBDMP CC[N@H+]1CC[C@H](N(C)CC[N+](=O)[O-])[C@@H](C)C1 ZINC000929999033 646390778 /nfs/dbraw/zinc/39/07/78/646390778.db2.gz ICCUIPFZTKNVME-QWRGUYRKSA-N 2 1 229.324 0.925 20 5 BCBDMP [NH3+]C[C@@H]1CC[N@@H+](CCn2ccc([N+](=O)[O-])n2)C1 ZINC000430940079 201158469 /nfs/dbraw/zinc/15/84/69/201158469.db2.gz NJWGUIOWPUQZPV-VIFPVBQESA-N 2 1 239.279 0.072 20 5 BCBDMP C[N@@H+](CCCC[NH2+]CC[N+](=O)[O-])C1CC1 ZINC000905281706 637736833 /nfs/dbraw/zinc/73/68/33/637736833.db2.gz VHNUVZKONYEVSF-UHFFFAOYSA-N 2 1 215.297 0.727 20 5 BCBDMP C[NH2+]CCC[N@H+](C)CCn1cc([N+](=O)[O-])cn1 ZINC000420387348 192235795 /nfs/dbraw/zinc/23/57/95/192235795.db2.gz KDUBZEPJFZPPLX-UHFFFAOYSA-N 2 1 241.295 0.333 20 5 BCBDMP C[NH2+]CCC[N@@H+](C)CCn1cc([N+](=O)[O-])cn1 ZINC000420387348 192235798 /nfs/dbraw/zinc/23/57/98/192235798.db2.gz KDUBZEPJFZPPLX-UHFFFAOYSA-N 2 1 241.295 0.333 20 5 BCBDMP Cc1[nH+]ccn1C[C@H](C)C[NH2+]CC[N+](=O)[O-] ZINC000905054543 637570687 /nfs/dbraw/zinc/57/06/87/637570687.db2.gz JLQLUGKYRCUTAB-SECBINFHSA-N 2 1 226.280 0.694 20 5 BCBDMP CC(C)C[N@@H+]1CC[C@@H](C[NH2+]CC[N+](=O)[O-])C1 ZINC000905158930 637640092 /nfs/dbraw/zinc/64/00/92/637640092.db2.gz LTBZTXXFXZTJBI-NSHDSACASA-N 2 1 229.324 0.831 20 5 BCBDMP CC(C)C[N@H+]1CC[C@@H](C[NH2+]CC[N+](=O)[O-])C1 ZINC000905158930 637640095 /nfs/dbraw/zinc/64/00/95/637640095.db2.gz LTBZTXXFXZTJBI-NSHDSACASA-N 2 1 229.324 0.831 20 5 BCBDMP O=[N+]([O-])CC[NH2+]CCCC[N@@H+]1CCC[C@@H]1CO ZINC000905351045 637771707 /nfs/dbraw/zinc/77/17/07/637771707.db2.gz QPLVXNSGDDAPCO-LLVKDONJSA-N 2 1 245.323 0.090 20 5 BCBDMP CC[N@H+]1CC[C@@H](N(C)CC[N+](=O)[O-])[C@@H](C)C1 ZINC000929999034 646390741 /nfs/dbraw/zinc/39/07/41/646390741.db2.gz ICCUIPFZTKNVME-WDEREUQCSA-N 2 1 229.324 0.925 20 5 BCBDMP CN(CCC[N@@H+](C)CC[N+](=O)[O-])CC[NH+](C)C ZINC000930500467 639785250 /nfs/dbraw/zinc/78/52/50/639785250.db2.gz SYFHXNKZYDSKDT-UHFFFAOYSA-N 2 1 246.355 0.078 20 5 BCBDMP C[N@H+](CCn1cc([N+](=O)[O-])cn1)C1CC([NH3+])C1 ZINC000420331892 192215229 /nfs/dbraw/zinc/21/52/29/192215229.db2.gz MSTNZAHIVKQFHA-UHFFFAOYSA-N 2 1 239.279 0.213 20 5 BCBDMP C[N@@H+](CCn1cc([N+](=O)[O-])cn1)C1CC([NH3+])C1 ZINC000420331892 192215230 /nfs/dbraw/zinc/21/52/30/192215230.db2.gz MSTNZAHIVKQFHA-UHFFFAOYSA-N 2 1 239.279 0.213 20 5 BCBDMP [NH3+]C[C@H]1CC[N@@H+](CCn2cc([N+](=O)[O-])cn2)C1 ZINC000430938733 259500593 /nfs/dbraw/zinc/50/05/93/259500593.db2.gz CTXIHBUIAHOHLO-SECBINFHSA-N 2 1 239.279 0.072 20 5 BCBDMP CC(C)[N@H+]1CCC[C@H](CNCC[N+](=O)[O-])C1 ZINC000905073279 637606254 /nfs/dbraw/zinc/60/62/54/637606254.db2.gz VJOZIKLIHLMYBP-LLVKDONJSA-N 2 1 229.324 0.973 20 5 BCBDMP CC(C)[N@@H+]1CCC[C@H](C[NH2+]CC[N+](=O)[O-])C1 ZINC000905073279 637606260 /nfs/dbraw/zinc/60/62/60/637606260.db2.gz VJOZIKLIHLMYBP-LLVKDONJSA-N 2 1 229.324 0.973 20 5 BCBDMP CC(C)[N@H+]1CCC[C@H](C[NH2+]CC[N+](=O)[O-])C1 ZINC000905073279 637606264 /nfs/dbraw/zinc/60/62/64/637606264.db2.gz VJOZIKLIHLMYBP-LLVKDONJSA-N 2 1 229.324 0.973 20 5 BCBDMP C[N@@H+](CCC[NH3+])CCn1cc([N+](=O)[O-])cn1 ZINC000592984590 347836486 /nfs/dbraw/zinc/83/64/86/347836486.db2.gz QTUAZKCNBKCQAV-UHFFFAOYSA-N 2 1 227.268 0.072 20 5 BCBDMP CC[N@H+]1CC[C@H](N(C)CC[N+](=O)[O-])[C@H](C)C1 ZINC000929999031 646390274 /nfs/dbraw/zinc/39/02/74/646390274.db2.gz ICCUIPFZTKNVME-MNOVXSKESA-N 2 1 229.324 0.925 20 5 BCBDMP C[C@@H]([NH2+]CC[N+](=O)[O-])C1=CC[N@@H+](C)CC1 ZINC000905202375 711812624 /nfs/dbraw/zinc/81/26/24/711812624.db2.gz HJJWEGKEUGKBDT-SECBINFHSA-N 2 1 213.281 0.503 20 5 BCBDMP C[N@@H+]1CC[C@@H]2C[NH+](CC[N+](=O)[O-])C[C@@H]2C1 ZINC000931443223 640205910 /nfs/dbraw/zinc/20/59/10/640205910.db2.gz UDFMFVKNNOQIQO-ZJUUUORDSA-N 2 1 213.281 0.147 20 5 BCBDMP C[N@H+]1CC[C@@H]2C[NH+](CC[N+](=O)[O-])C[C@@H]2C1 ZINC000931443223 640205920 /nfs/dbraw/zinc/20/59/20/640205920.db2.gz UDFMFVKNNOQIQO-ZJUUUORDSA-N 2 1 213.281 0.147 20 5 BCBDMP C[NH+]1CC[C@@H]2C[N@H+](CC[N+](=O)[O-])C[C@@H]2C1 ZINC000931443223 640205927 /nfs/dbraw/zinc/20/59/27/640205927.db2.gz UDFMFVKNNOQIQO-ZJUUUORDSA-N 2 1 213.281 0.147 20 5 BCBDMP C[NH+]1CC[C@@H]2C[N@@H+](CC[N+](=O)[O-])C[C@@H]2C1 ZINC000931443223 640205935 /nfs/dbraw/zinc/20/59/35/640205935.db2.gz UDFMFVKNNOQIQO-ZJUUUORDSA-N 2 1 213.281 0.147 20 5 BCBDMP C[C@H]([NH2+]CC[N+](=O)[O-])C1=CC[N@@H+](C)CC1 ZINC000905202377 711812609 /nfs/dbraw/zinc/81/26/09/711812609.db2.gz HJJWEGKEUGKBDT-VIFPVBQESA-N 2 1 213.281 0.503 20 5 BCBDMP Cc1[nH+]ccn1CCCC[NH2+]CC[N+](=O)[O-] ZINC000905135098 637645290 /nfs/dbraw/zinc/64/52/90/637645290.db2.gz UYSBHZZCJPSAIB-UHFFFAOYSA-N 2 1 226.280 0.838 20 5 BCBDMP [NH3+]C[C@@H]1CC[N@@H+](CCn2cc([N+](=O)[O-])cn2)C1 ZINC000430938734 388730291 /nfs/dbraw/zinc/73/02/91/388730291.db2.gz CTXIHBUIAHOHLO-VIFPVBQESA-N 2 1 239.279 0.072 20 5 BCBDMP Cc1[nH+]ccn1C[C@@H](C)C[NH2+]CC[N+](=O)[O-] ZINC000905054555 637572499 /nfs/dbraw/zinc/57/24/99/637572499.db2.gz JLQLUGKYRCUTAB-VIFPVBQESA-N 2 1 226.280 0.694 20 5 BCBDMP CC(C)[N@H+]1CCC[C@@H](CNCC[N+](=O)[O-])C1 ZINC000905073280 637607084 /nfs/dbraw/zinc/60/70/84/637607084.db2.gz VJOZIKLIHLMYBP-NSHDSACASA-N 2 1 229.324 0.973 20 5 BCBDMP CC(C)[N@@H+]1CCC[C@@H](C[NH2+]CC[N+](=O)[O-])C1 ZINC000905073280 637607091 /nfs/dbraw/zinc/60/70/91/637607091.db2.gz VJOZIKLIHLMYBP-NSHDSACASA-N 2 1 229.324 0.973 20 5 BCBDMP CC(C)[N@H+]1CCC[C@@H](C[NH2+]CC[N+](=O)[O-])C1 ZINC000905073280 637607094 /nfs/dbraw/zinc/60/70/94/637607094.db2.gz VJOZIKLIHLMYBP-NSHDSACASA-N 2 1 229.324 0.973 20 5 BCBDMP O=[N+]([O-])CC[NH2+]CCCC[N@@H+]1CCC[C@H]1CO ZINC000905351046 637771832 /nfs/dbraw/zinc/77/18/32/637771832.db2.gz QPLVXNSGDDAPCO-NSHDSACASA-N 2 1 245.323 0.090 20 5 BCBDMP C[N@@H+](CCn1ccc([N+](=O)[O-])n1)C1CC([NH3+])C1 ZINC000420335156 192214816 /nfs/dbraw/zinc/21/48/16/192214816.db2.gz PHKOFDNKLIBOII-UHFFFAOYSA-N 2 1 239.279 0.213 20 5 BCBDMP CCC[N@@H+]1CC[C@@H](C[NH2+]CC[N+](=O)[O-])C1 ZINC000905064486 637599866 /nfs/dbraw/zinc/59/98/66/637599866.db2.gz AGYIFJJTDRVIDM-JTQLQIEISA-N 2 1 215.297 0.585 20 5 BCBDMP CCC[N@H+]1CC[C@@H](C[NH2+]CC[N+](=O)[O-])C1 ZINC000905064486 637599871 /nfs/dbraw/zinc/59/98/71/637599871.db2.gz AGYIFJJTDRVIDM-JTQLQIEISA-N 2 1 215.297 0.585 20 5 BCBDMP CC(C)C[N@@H+]1CC[C@H](C[NH2+]CC[N+](=O)[O-])C1 ZINC000905158929 637639990 /nfs/dbraw/zinc/63/99/90/637639990.db2.gz LTBZTXXFXZTJBI-LLVKDONJSA-N 2 1 229.324 0.831 20 5 BCBDMP CC(C)C[N@H+]1CC[C@H](C[NH2+]CC[N+](=O)[O-])C1 ZINC000905158929 637639995 /nfs/dbraw/zinc/63/99/95/637639995.db2.gz LTBZTXXFXZTJBI-LLVKDONJSA-N 2 1 229.324 0.831 20 5 BCBDMP C[N@H+]1CCC[C@H](CC[NH2+]CC[N+](=O)[O-])C1 ZINC000905286986 637739282 /nfs/dbraw/zinc/73/92/82/637739282.db2.gz UXNSLVNLNKHIHE-SNVBAGLBSA-N 2 1 215.297 0.585 20 5 BCBDMP C[N@@H+](CCC[NH3+])CCn1ccc([N+](=O)[O-])n1 ZINC000592473525 347790867 /nfs/dbraw/zinc/79/08/67/347790867.db2.gz AEUMGLJJTCKSRU-UHFFFAOYSA-N 2 1 227.268 0.072 20 5 BCBDMP C[NH2+]CCC[N@H+](C)CCn1ccc([N+](=O)[O-])n1 ZINC000420393594 192237382 /nfs/dbraw/zinc/23/73/82/192237382.db2.gz XXCBPHZUZIDPGC-UHFFFAOYSA-N 2 1 241.295 0.333 20 5 BCBDMP C[NH2+]CCC[N@@H+](C)CCn1ccc([N+](=O)[O-])n1 ZINC000420393594 192237385 /nfs/dbraw/zinc/23/73/85/192237385.db2.gz XXCBPHZUZIDPGC-UHFFFAOYSA-N 2 1 241.295 0.333 20 5 BCBDMP C[N@H+]1CCC[C@@H](CC[NH2+]CC[N+](=O)[O-])C1 ZINC000905286985 637739707 /nfs/dbraw/zinc/73/97/07/637739707.db2.gz UXNSLVNLNKHIHE-JTQLQIEISA-N 2 1 215.297 0.585 20 5 BCBDMP Cc1[nH+]ccn1CCC[N@@H+](C)CC[N+](=O)[O-] ZINC000930059838 642300287 /nfs/dbraw/zinc/30/02/87/642300287.db2.gz GYISBXSCKMEDCT-UHFFFAOYSA-N 2 1 226.280 0.790 20 5 BCBDMP Cc1[nH+]ccn1CCC[N@H+](C)CC[N+](=O)[O-] ZINC000930059838 642300292 /nfs/dbraw/zinc/30/02/92/642300292.db2.gz GYISBXSCKMEDCT-UHFFFAOYSA-N 2 1 226.280 0.790 20 5 BCBDMP Cc1[nH+]ccn1CCC[NH2+]CC[N+](=O)[O-] ZINC000905059324 637594047 /nfs/dbraw/zinc/59/40/47/637594047.db2.gz NEVCABLTANVPLW-UHFFFAOYSA-N 2 1 212.253 0.448 20 5 BCBDMP CCC[N@@H+]1CC[C@H](C[NH2+]CC[N+](=O)[O-])C1 ZINC000905064487 637598825 /nfs/dbraw/zinc/59/88/25/637598825.db2.gz AGYIFJJTDRVIDM-SNVBAGLBSA-N 2 1 215.297 0.585 20 5 BCBDMP CCC[N@H+]1CC[C@H](C[NH2+]CC[N+](=O)[O-])C1 ZINC000905064487 637598830 /nfs/dbraw/zinc/59/88/30/637598830.db2.gz AGYIFJJTDRVIDM-SNVBAGLBSA-N 2 1 215.297 0.585 20 5 BCBDMP O=[N+]([O-])CC[NH2+]Cc1ccc2c[nH+]cn2c1 ZINC000905285516 637738031 /nfs/dbraw/zinc/73/80/31/637738031.db2.gz STQVALRMAJHCLF-UHFFFAOYSA-N 2 1 220.232 0.701 20 5 BCBDMP CC[N@H+]1CC[C@@H](N(C)CC[N+](=O)[O-])[C@H](C)C1 ZINC000929999029 646391323 /nfs/dbraw/zinc/39/13/23/646391323.db2.gz ICCUIPFZTKNVME-GHMZBOCLSA-N 2 1 229.324 0.925 20 5 BCBDMP