smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOCC[NH2+]CC[N+](=O)[O-] 899870026 582564196 /nfs/dbraw/zinc/56/41/96/582564196.db2.gz CPMHPBUIPAQQQQ-UHFFFAOYSA-N 1 0 162.189 -0.111 10 5 ABBERO O=[N+]([O-])CC[NH2+][C@H]1CCC[C@@H]1O 905403381 582649137 /nfs/dbraw/zinc/64/91/37/582649137.db2.gz HLOKDQURJMSZDB-BQBZGAKWSA-N 1 0 174.200 -0.234 10 5 ABBERO C=CC(=O)OC[C@@H](O)C[N+](C)(C)C 6068135 166158235 /nfs/dbraw/zinc/15/82/35/166158235.db2.gz LKTQNKMBWIWRHC-QMMMGPOBSA-N 1 0 188.247 -0.217 10 5 ABBERO C=CC(=O)OC[C@H](O)C[N+](C)(C)C 6068148 166159444 /nfs/dbraw/zinc/15/94/44/166159444.db2.gz LKTQNKMBWIWRHC-MRVPVSSYSA-N 1 0 188.247 -0.217 10 5 ABBERO CC(=O)N1CC[N+](C)(C)CC1 2568220 166263750 /nfs/dbraw/zinc/26/37/50/166263750.db2.gz MSBLMBWXUVQCDY-UHFFFAOYSA-N 1 0 157.237 -0.075 10 5 in-vitro ABBERO CC(C)(O)[N+](C)(C)CCO 33609459 166412060 /nfs/dbraw/zinc/41/20/60/166412060.db2.gz GGEHOYMEHWBICS-UHFFFAOYSA-N 1 0 148.226 -0.217 10 5 ABBERO CC[NH2+]CCn1cnc([N+](=O)[O-])n1 42410444 167268646 /nfs/dbraw/zinc/26/86/46/167268646.db2.gz PMZCJALBRMOJJD-UHFFFAOYSA-N 1 0 185.187 -0.204 10 5 ABBERO CCOC(=O)C[C@H](N)C[N+](C)(C)C 29230439 167337651 /nfs/dbraw/zinc/33/76/51/167337651.db2.gz FUDRUHSYXBJWQC-QMMMGPOBSA-N 1 0 189.279 -0.027 10 5 ABBERO C[NH2+]CCOc1ncc([N+](=O)[O-])cn1 51866946 167996931 /nfs/dbraw/zinc/99/69/31/167996931.db2.gz XWFMFJWGASPYFV-UHFFFAOYSA-N 1 0 198.182 -0.017 10 5 ABBERO C[NH2+]CCn1cccc([N+](=O)[O-])c1=O 50453334 168002916 /nfs/dbraw/zinc/00/29/16/168002916.db2.gz RCAGFAPAKQQSML-UHFFFAOYSA-N 1 0 197.194 -0.024 10 5 ABBERO C[NH2+]CCn1cnc([N+](=O)[O-])n1 42410440 168003556 /nfs/dbraw/zinc/00/35/56/168003556.db2.gz JEOMLJCBGBAQPU-UHFFFAOYSA-N 1 0 171.160 -0.594 10 5 ABBERO C[NH2+]CCn1cc([N+](=O)[O-])ccc1=O 42410094 168003775 /nfs/dbraw/zinc/00/37/75/168003775.db2.gz OTPDYNJDOSECSQ-UHFFFAOYSA-N 1 0 197.194 -0.024 10 5 ABBERO COC(=O)C[C@@H](N)C[N+](C)(C)C 13437763 168094842 /nfs/dbraw/zinc/09/48/42/168094842.db2.gz AMHZITUWTQCCKW-SSDOTTSWSA-N 1 0 175.252 -0.417 10 5 ABBERO COC(=O)C[C@H](N)C[N+](C)(C)C 13437766 168097451 /nfs/dbraw/zinc/09/74/51/168097451.db2.gz AMHZITUWTQCCKW-ZETCQYMHSA-N 1 0 175.252 -0.417 10 5 ABBERO COC(=O)[C@@H]1C[N+](C)(C)CC[C@H]1O 33890011 168113793 /nfs/dbraw/zinc/11/37/93/168113793.db2.gz CZTUZVOCBOMVLP-HTQZYQBOSA-N 1 0 188.247 -0.383 10 5 ABBERO COC(=O)[C@@H]1C[N+](C)(C)CC[C@@H]1O 33890009 168114278 /nfs/dbraw/zinc/11/42/78/168114278.db2.gz CZTUZVOCBOMVLP-SFYZADRCSA-N 1 0 188.247 -0.383 10 5 ABBERO COC(=O)[C@H]1C[N+](C)(C)CC[C@H]1O 33890015 168122928 /nfs/dbraw/zinc/12/29/28/168122928.db2.gz CZTUZVOCBOMVLP-JGVFFNPUSA-N 1 0 188.247 -0.383 10 5 ABBERO COC(=O)[C@H]1C[N+](C)(C)CC[C@@H]1O 33890013 168123195 /nfs/dbraw/zinc/12/31/95/168123195.db2.gz CZTUZVOCBOMVLP-YUMQZZPRSA-N 1 0 188.247 -0.383 10 5 ABBERO C[C@@H](C[NH3+])n1cnc([N+](=O)[O-])n1 82633667 168347279 /nfs/dbraw/zinc/34/72/79/168347279.db2.gz UFFBSTKPZOGYIC-BYPYZUCNSA-N 1 0 171.160 -0.294 10 5 ABBERO C[N+](C)(C)C[C@H]1CNC(=O)O1 96939008 168692146 /nfs/dbraw/zinc/69/21/46/168692146.db2.gz OKUHBVWVMMKCTK-ZCFIWIBFSA-O 1 0 159.209 -0.199 10 5 ABBERO C[N+](C)(C)CCO[N+](=O)[O-] 1820 168692841 /nfs/dbraw/zinc/69/28/41/168692841.db2.gz BZKRACMUAUSOKR-UHFFFAOYSA-N 1 0 149.170 -0.099 10 5 in-man ABBERO Cn1cnc([N+](=O)[O-])c1N[C@@H]1C[C@@H]1[NH3+] 36267870 169054863 /nfs/dbraw/zinc/05/48/63/169054863.db2.gz SYBXHUQQPXMMRR-CRCLSJGQSA-N 1 0 197.198 -0.160 10 5 ABBERO Cn1cnc([N+](=O)[O-])c1N[C@H]1C[C@@H]1[NH3+] 36267871 169056186 /nfs/dbraw/zinc/05/61/86/169056186.db2.gz SYBXHUQQPXMMRR-WHFBIAKZSA-N 1 0 197.198 -0.160 10 5 ABBERO Cn1cnc([N+](=O)[O-])c1NCC[NH3+] 21950268 169056410 /nfs/dbraw/zinc/05/64/10/169056410.db2.gz YWIZMYKRDPDWHF-UHFFFAOYSA-N 1 0 185.187 -0.301 10 5 ABBERO Cn1cnc([N+](=O)[O-])c1C[NH3+] 39080855 169056495 /nfs/dbraw/zinc/05/64/95/169056495.db2.gz MMBZXAYAJLJXOF-UHFFFAOYSA-N 1 0 156.145 -0.213 10 5 ABBERO Cn1cnc([N+](=O)[O-])c1N[C@H]1C[C@H]1[NH3+] 36267873 169056617 /nfs/dbraw/zinc/05/66/17/169056617.db2.gz SYBXHUQQPXMMRR-UHNVWZDZSA-N 1 0 197.198 -0.160 10 5 ABBERO Cn1cnc([N+](=O)[O-])c1OCC[NH3+] 51870055 169056766 /nfs/dbraw/zinc/05/67/66/169056766.db2.gz IWJYUHWMHNLQMH-UHFFFAOYSA-N 1 0 186.171 -0.334 10 5 ABBERO Cn1cnc([N+](=O)[O-])c1N[C@@H]1C[C@H]1[NH3+] 36267872 169056879 /nfs/dbraw/zinc/05/68/79/169056879.db2.gz SYBXHUQQPXMMRR-RFZPGFLSSA-N 1 0 197.198 -0.160 10 5 ABBERO Cn1ncc([N+](=O)[O-])c1C[NH3+] 75844941 169064468 /nfs/dbraw/zinc/06/44/68/169064468.db2.gz SRQSFGHUPZQSAV-UHFFFAOYSA-N 1 0 156.145 -0.213 10 5 ABBERO Cn1ncc([N+](=O)[O-])c1CC[NH3+] 75845591 169064790 /nfs/dbraw/zinc/06/47/90/169064790.db2.gz DSRYIQUXRWJTBA-UHFFFAOYSA-N 1 0 170.172 -0.171 10 5 ABBERO [NH3+]CCC[N+](=O)[O-] 5113451 169185337 /nfs/dbraw/zinc/18/53/37/169185337.db2.gz BVJDRTKOLSGLOD-UHFFFAOYSA-N 1 0 104.109 -0.388 10 5 ABBERO [NH3+]CCCn1cnc([N+](=O)[O-])n1 37730024 169187345 /nfs/dbraw/zinc/18/73/45/169187345.db2.gz JWROSLOSJFVZNX-UHFFFAOYSA-N 1 0 171.160 -0.465 10 5 ABBERO [NH3+]CCNc1ncc([N+](=O)[O-])cn1 40454271 169190247 /nfs/dbraw/zinc/19/02/47/169190247.db2.gz VZXWJQSAJHCINR-UHFFFAOYSA-N 1 0 183.171 -0.245 10 5 ABBERO [NH3+]CCNc1c[n+]([O-])ccc1[N+](=O)[O-] 247707916 169190329 /nfs/dbraw/zinc/19/03/29/169190329.db2.gz GOOPUOWWUIJVKI-UHFFFAOYSA-N 1 0 198.182 -0.401 10 5 ABBERO [NH3+]CCOc1ncc([N+](=O)[O-])cn1 51870360 169191851 /nfs/dbraw/zinc/19/18/51/169191851.db2.gz NXNJWAVKBGROQL-UHFFFAOYSA-N 1 0 184.155 -0.278 10 5 ABBERO [NH3+]CCc1ncc([N+](=O)[O-])cn1 95642202 169199843 /nfs/dbraw/zinc/19/98/43/169199843.db2.gz CRFDGQRHSBRLJJ-UHFFFAOYSA-N 1 0 168.156 -0.114 10 5 ABBERO [NH3+]C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 19810707 169204769 /nfs/dbraw/zinc/20/47/69/169204769.db2.gz TXEZGSVOBQNKFW-ZCFIWIBFSA-N 1 0 186.171 -0.889 10 5 ABBERO [NH3+]C[C@@H](O)Cn1ccc([N+](=O)[O-])n1 40517183 169205172 /nfs/dbraw/zinc/20/51/72/169205172.db2.gz KRMMCIIFZZWVNY-RXMQYKEDSA-N 1 0 186.171 -0.889 10 5 ABBERO [NH3+]C[C@@H](O)Cn1cnc([N+](=O)[O-])c1 19442040 169205599 /nfs/dbraw/zinc/20/55/99/169205599.db2.gz DXPZSIYABNECPE-RXMQYKEDSA-N 1 0 186.171 -0.889 10 5 ABBERO [NH3+]C[C@H](O)Cn1cnc([N+](=O)[O-])c1 19442042 169212587 /nfs/dbraw/zinc/21/25/87/169212587.db2.gz DXPZSIYABNECPE-YFKPBYRVSA-N 1 0 186.171 -0.889 10 5 ABBERO [NH3+]C[C@H](O)Cn1cc([N+](=O)[O-])cn1 19810710 169212899 /nfs/dbraw/zinc/21/28/99/169212899.db2.gz TXEZGSVOBQNKFW-LURJTMIESA-N 1 0 186.171 -0.889 10 5 ABBERO [NH3+]C[C@H](O)Cn1ccc([N+](=O)[O-])n1 40517184 169213224 /nfs/dbraw/zinc/21/32/24/169213224.db2.gz KRMMCIIFZZWVNY-YFKPBYRVSA-N 1 0 186.171 -0.889 10 5 ABBERO [NH3+]Cc1cc([N+](=O)[O-])cc(=O)[nH]1 95766835 169221287 /nfs/dbraw/zinc/22/12/87/169221287.db2.gz PBGDXKQYIOMIDM-UHFFFAOYSA-N 1 0 169.140 -0.258 10 5 ABBERO [NH3+]Cc1ncc([N+](=O)[O-])cn1 95642198 169230515 /nfs/dbraw/zinc/23/05/15/169230515.db2.gz LMFSFPCFVXJEIN-UHFFFAOYSA-N 1 0 154.129 -0.157 10 5 ABBERO [NH3+][C@@H]1C[C@@H]1Nc1ncc([N+](=O)[O-])cn1 40454924 169258163 /nfs/dbraw/zinc/25/81/63/169258163.db2.gz YWXQXSMHBKITGO-RITPCOANSA-N 1 0 195.182 -0.104 10 5 ABBERO [NH3+][C@@H]1C[C@H]1Nc1ncc([N+](=O)[O-])cn1 40454922 169259770 /nfs/dbraw/zinc/25/97/70/169259770.db2.gz YWXQXSMHBKITGO-PHDIDXHHSA-N 1 0 195.182 -0.104 10 5 ABBERO [NH3+][C@H]1C[C@@H]1Nc1ncc([N+](=O)[O-])cn1 40454919 169278363 /nfs/dbraw/zinc/27/83/63/169278363.db2.gz YWXQXSMHBKITGO-WDSKDSINSA-N 1 0 195.182 -0.104 10 5 ABBERO [NH3+][C@H]1C[C@H]1Nc1ncc([N+](=O)[O-])cn1 40454917 169279390 /nfs/dbraw/zinc/27/93/90/169279390.db2.gz YWXQXSMHBKITGO-NTSWFWBYSA-N 1 0 195.182 -0.104 10 5 ABBERO C[N+](C)(CCO)CCCO 6068206 171018789 /nfs/dbraw/zinc/01/87/89/171018789.db2.gz HZSWYNMKGGUNNS-UHFFFAOYSA-N 1 0 148.226 -0.563 10 5 ABBERO C[N+]1(C)CCO[C@H](O)C1 13605060 171028515 /nfs/dbraw/zinc/02/85/15/171028515.db2.gz KPMHZDPHCOXTOG-LURJTMIESA-N 1 0 132.183 -0.589 10 5 ABBERO C[N+]1(C)CCN(C(N)=O)CC1 26834804 171045778 /nfs/dbraw/zinc/04/57/78/171045778.db2.gz PAQWWZBMWXFOJE-UHFFFAOYSA-O 1 0 158.225 -0.543 10 5 ABBERO NNc1ccc([N+](=O)[O-])c(N)[nH+]1 37737509 171065379 /nfs/dbraw/zinc/06/53/79/171065379.db2.gz DPMHGLCZOCKYTM-UHFFFAOYSA-N 1 0 169.144 -0.142 10 5 ABBERO NC1(C[N+](=O)[O-])CC[NH2+]CC1 39135430 171077033 /nfs/dbraw/zinc/07/70/33/171077033.db2.gz YLBZDPNCFKBSHX-UHFFFAOYSA-N 1 0 159.189 -0.656 10 5 ABBERO C[N+]1(C)CCN(C=O)CC1 39120695 171084044 /nfs/dbraw/zinc/08/40/44/171084044.db2.gz SILCXLCZFNIRNU-UHFFFAOYSA-N 1 0 143.210 -0.465 10 5 ABBERO O=[N+]([O-])c1ncn(C[C@@H]2CCC[NH2+]2)n1 43496252 171088226 /nfs/dbraw/zinc/08/82/26/171088226.db2.gz GJKCMEWERQBFAZ-LURJTMIESA-N 1 0 197.198 -0.062 10 5 ABBERO O=[N+]([O-])c1ncn(C[C@H]2CCC[NH2+]2)n1 43496256 171088376 /nfs/dbraw/zinc/08/83/76/171088376.db2.gz GJKCMEWERQBFAZ-ZCFIWIBFSA-N 1 0 197.198 -0.062 10 5 ABBERO C[N+](C)(C)c1n[nH]nc2ncnc1-2 39416032 171088671 /nfs/dbraw/zinc/08/86/71/171088671.db2.gz YVAPDCWDPPQEIO-UHFFFAOYSA-N 1 0 179.207 -0.055 10 5 ABBERO O=[N+]([O-])C[C@H]1CC[NH2+]C1 82411083 171172107 /nfs/dbraw/zinc/17/21/07/171172107.db2.gz WZYPACWCZWPNJS-YFKPBYRVSA-N 1 0 130.147 -0.127 10 5 ABBERO O=[N+]([O-])C[C@@H]1CC[NH2+]C1 82411082 171172531 /nfs/dbraw/zinc/17/25/31/171172531.db2.gz WZYPACWCZWPNJS-RXMQYKEDSA-N 1 0 130.147 -0.127 10 5 ABBERO CCOC(=O)C[C@@H](N)C[N+](C)(C)C 29230432 171183762 /nfs/dbraw/zinc/18/37/62/171183762.db2.gz FUDRUHSYXBJWQC-MRVPVSSYSA-N 1 0 189.279 -0.027 10 5 ABBERO C[N+]1(CCOC(N)=O)CCOCC1 6068273 171221809 /nfs/dbraw/zinc/22/18/09/171221809.db2.gz CBMZIQIFOWLFOP-UHFFFAOYSA-O 1 0 189.235 -0.442 10 5 ABBERO C[N+](C)(C)CCN1C(=O)C=CC1=O 6795961 343016517 /nfs/dbraw/zinc/01/65/17/343016517.db2.gz SYYJMLZWTVUUDY-UHFFFAOYSA-N 1 0 183.231 -0.382 10 5 in-vitro ABBERO O=[N+]([O-])c1ncn([C@H]2CC[NH2+]C2)n1 51783765 343293399 /nfs/dbraw/zinc/29/33/99/343293399.db2.gz SVTABTHXUOQVGI-YFKPBYRVSA-N 1 0 183.171 -0.279 10 5 ABBERO O=[N+]([O-])c1ncn([C@@H]2CC[NH2+]C2)n1 51783763 343293468 /nfs/dbraw/zinc/29/34/68/343293468.db2.gz SVTABTHXUOQVGI-RXMQYKEDSA-N 1 0 183.171 -0.279 10 5 ABBERO O=[N+]([O-])c1ncn(C2C[NH2+]C2)n1 54931667 343331365 /nfs/dbraw/zinc/33/13/65/343331365.db2.gz XGGQNFYWAZSSAT-UHFFFAOYSA-N 1 0 169.144 -0.669 10 5 ABBERO O=[N+]([O-])c1cnn(C2C[NH2+]C2)c1 54931665 343331442 /nfs/dbraw/zinc/33/14/42/343331442.db2.gz ZPAWGKDQFDLLHX-UHFFFAOYSA-N 1 0 168.156 -0.064 10 5 ABBERO O=[N+]([O-])c1ccn(C2C[NH2+]C2)n1 54931668 343331509 /nfs/dbraw/zinc/33/15/09/343331509.db2.gz RKLFIQRPCQBDBQ-UHFFFAOYSA-N 1 0 168.156 -0.064 10 5 ABBERO O=[N+]([O-])c1cnc(OC2C[NH2+]C2)nc1 62810095 343380914 /nfs/dbraw/zinc/38/09/14/343380914.db2.gz NFCAWNJABYDFEE-UHFFFAOYSA-N 1 0 196.166 -0.265 10 5 ABBERO Cn1cnc([N+](=O)[O-])c1OC1C[NH2+]C1 62810166 343381178 /nfs/dbraw/zinc/38/11/78/343381178.db2.gz ITVJXSZUYGWICD-UHFFFAOYSA-N 1 0 198.182 -0.321 10 5 ABBERO Cn1cc([N+](=O)[O-])c(NC2C[NH2+]C2)n1 231672208 344656850 /nfs/dbraw/zinc/65/68/50/344656850.db2.gz DNYNCGGYBAACSM-UHFFFAOYSA-N 1 0 197.198 -0.288 10 5 ABBERO Cn1cc([N+](=O)[O-])c(N2CC([NH3+])C2)n1 231672106 344657050 /nfs/dbraw/zinc/65/70/50/344657050.db2.gz SZPTYNDINAIIAN-UHFFFAOYSA-N 1 0 197.198 -0.524 10 5 ABBERO Cc1[nH+]c(NN)nc(N)c1[N+](=O)[O-] 235855248 344769229 /nfs/dbraw/zinc/76/92/29/344769229.db2.gz ZCXDGHAJYDDHTC-UHFFFAOYSA-N 1 0 184.159 -0.439 10 5 ABBERO NNc1cc([N+](=O)[O-])cc(N)[nH+]1 236283246 344779629 /nfs/dbraw/zinc/77/96/29/344779629.db2.gz UGAPGDNEQHKCFX-UHFFFAOYSA-N 1 0 169.144 -0.142 10 5 ABBERO O=C([C@H]1C[C@H]1[N+](=O)[O-])N1CC[NH2+]CC1 306529544 345400782 /nfs/dbraw/zinc/40/07/82/345400782.db2.gz CJLAXAHSFYIMFH-NKWVEPMBSA-N 1 0 199.210 -0.917 10 5 ABBERO O=C([C@@H]1C[C@@H]1[N+](=O)[O-])N1CC[NH2+]CC1 306529548 345400903 /nfs/dbraw/zinc/40/09/03/345400903.db2.gz CJLAXAHSFYIMFH-RQJHMYQMSA-N 1 0 199.210 -0.917 10 5 ABBERO O=C([C@H]1C[C@@H]1[N+](=O)[O-])N1CC[NH2+]CC1 306529542 345400909 /nfs/dbraw/zinc/40/09/09/345400909.db2.gz CJLAXAHSFYIMFH-BQBZGAKWSA-N 1 0 199.210 -0.917 10 5 ABBERO 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