smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H]([NH3+])c1cccc(O)c1[N+](=O)[O-] 238318186 573253797 /nfs/dbraw/zinc/25/37/97/573253797.db2.gz SCOUWROZAFKUIG-ZETCQYMHSA-N 1 2 196.206 1.710 10 5 ADBELO Cc1ccc(C(=[NH2+])NO)c([N+](=O)[O-])c1 687728497 571909304 /nfs/dbraw/zinc/90/93/04/571909304.db2.gz OVSCIAVDQHLRTB-UHFFFAOYSA-N 1 2 195.178 1.207 10 5 ADBELO C[C@@H]([NH3+])Cc1ccc([N+](=O)[O-])c(O)c1 238432787 573567783 /nfs/dbraw/zinc/56/77/83/573567783.db2.gz QDERKLRUKKDKPA-ZCFIWIBFSA-N 1 2 196.206 1.190 10 5 ADBELO C[C@@]1(F)CCC[N@H+](CC[N+](=O)[O-])C1 930595194 674054729 /nfs/dbraw/zinc/05/47/29/674054729.db2.gz PAKFEFRRRLRKRN-MRVPVSSYSA-N 1 2 190.218 1.087 10 5 ADBELO C[C@@]1(F)CCC[N@@H+](CC[N+](=O)[O-])C1 930595194 674054730 /nfs/dbraw/zinc/05/47/30/674054730.db2.gz PAKFEFRRRLRKRN-MRVPVSSYSA-N 1 2 190.218 1.087 10 5 ADBELO C[C@]1(F)CCC[N@H+](CC[N+](=O)[O-])C1 930595195 674055349 /nfs/dbraw/zinc/05/53/49/674055349.db2.gz PAKFEFRRRLRKRN-QMMMGPOBSA-N 1 2 190.218 1.087 10 5 ADBELO C[C@]1(F)CCC[N@@H+](CC[N+](=O)[O-])C1 930595195 674055350 /nfs/dbraw/zinc/05/53/50/674055350.db2.gz PAKFEFRRRLRKRN-QMMMGPOBSA-N 1 2 190.218 1.087 10 5 ADBELO CC(=CNc1cccc(C)[nH+]1)[N+](=O)[O-] 143312297 571798237 /nfs/dbraw/zinc/79/82/37/571798237.db2.gz KFFIBFRRSUGNOZ-SOFGYWHQSA-N 1 2 193.206 1.940 10 5 ADBELO CC(=CNc1cccc(C)[nH+]1)[N+](=O)[O-] 143312482 571800482 /nfs/dbraw/zinc/80/04/82/571800482.db2.gz KFFIBFRRSUGNOZ-VURMDHGXSA-N 1 2 193.206 1.940 10 5 ADBELO C[NH+](C)CNc1ccccc1[N+](=O)[O-] 687727346 571896986 /nfs/dbraw/zinc/89/69/86/571896986.db2.gz QWABHMUGJLLKHC-UHFFFAOYSA-N 1 2 195.222 1.526 10 5 ADBELO CC[NH2+][C@H](C[N+](=O)[O-])c1ccco1 687727923 571899057 /nfs/dbraw/zinc/89/90/57/571899057.db2.gz KDTVVGOKVVCLKQ-SSDOTTSWSA-N 1 2 184.195 1.207 10 5 ADBELO Cc1[nH]c2c(N)cc([N+](=O)[O-])cc2[nH+]1 687727970 571899823 /nfs/dbraw/zinc/89/98/23/571899823.db2.gz GBYVUZVTIAXYPC-UHFFFAOYSA-N 1 2 192.178 1.362 10 5 ADBELO Cc1c(N)[nH+]c2ccc([N+](=O)[O-])cn12 687727976 571899934 /nfs/dbraw/zinc/89/99/34/571899934.db2.gz OVGJLEYIZNZUEH-UHFFFAOYSA-N 1 2 192.178 1.133 10 5 ADBELO CC[NH2+][C@@H](C[N+](=O)[O-])c1ccco1 687727924 571901512 /nfs/dbraw/zinc/90/15/12/571901512.db2.gz KDTVVGOKVVCLKQ-ZETCQYMHSA-N 1 2 184.195 1.207 10 5 ADBELO O=[N+]([O-])c1ccc([C@H]2[NH2+]CCCO2)o1 687728334 571902002 /nfs/dbraw/zinc/90/20/02/571902002.db2.gz XIYKKCUPNOGISM-QMMMGPOBSA-N 1 2 198.178 1.196 10 5 ADBELO O=[N+]([O-])c1ccc([C@@H]2[NH2+]CCCO2)o1 687728333 571902156 /nfs/dbraw/zinc/90/21/56/571902156.db2.gz XIYKKCUPNOGISM-MRVPVSSYSA-N 1 2 198.178 1.196 10 5 ADBELO [NH3+]C=CNc1cccc([N+](=O)[O-])c1 687728048 571902991 /nfs/dbraw/zinc/90/29/91/571902991.db2.gz WUQDVPIWGLYTMM-SNAWJCMRSA-N 1 2 179.179 1.437 10 5 ADBELO CNc1cc(C)[nH+]c(C)c1[N+](=O)[O-] 39147978 571903662 /nfs/dbraw/zinc/90/36/62/571903662.db2.gz HPNPYHLPEIOCKR-UHFFFAOYSA-N 1 2 181.195 1.648 10 5 ADBELO Cc1c([N+](=O)[O-])cc2[nH+]c[nH]c2c1N 687728125 571903918 /nfs/dbraw/zinc/90/39/18/571903918.db2.gz MZGBMQBSGYIFHF-UHFFFAOYSA-N 1 2 192.178 1.362 10 5 ADBELO [NH3+]C=CNc1cccc([N+](=O)[O-])c1 687728047 571904120 /nfs/dbraw/zinc/90/41/20/571904120.db2.gz WUQDVPIWGLYTMM-PLNGDYQASA-N 1 2 179.179 1.437 10 5 ADBELO CC1=[NH+]CC(C)(C)NC(C)=C1[N+](=O)[O-] 687728050 571904579 /nfs/dbraw/zinc/90/45/79/571904579.db2.gz XYPGTQCIKYIIBL-UHFFFAOYSA-N 1 2 197.238 1.337 10 5 ADBELO CC[C@H]([NH3+])c1ccc(O)c([N+](=O)[O-])c1 83163538 571950058 /nfs/dbraw/zinc/95/00/58/571950058.db2.gz OHHUEMYAYLJSKH-ZETCQYMHSA-N 1 2 196.206 1.710 10 5 ADBELO C[C@H]([NH3+])c1ccc(O)c([N+](=O)[O-])c1 83163533 571950399 /nfs/dbraw/zinc/95/03/99/571950399.db2.gz JRJSZXVADHEKGB-YFKPBYRVSA-N 1 2 182.179 1.320 10 5 ADBELO CC[NH+](CC)CCSC[N+](=O)[O-] 307979547 572342073 /nfs/dbraw/zinc/34/20/73/572342073.db2.gz NXTVGGHIUBGKJY-UHFFFAOYSA-N 1 2 192.284 1.296 10 5 ADBELO Cc1ccc([C@H](C)[NH3+])c([N+](=O)[O-])c1O 83591755 572397833 /nfs/dbraw/zinc/39/78/33/572397833.db2.gz ANSLHJUINXONDW-LURJTMIESA-N 1 2 196.206 1.629 10 5 ADBELO C[C@H]([NH3+])c1ccc([N+](=O)[O-])c(O)c1 83591698 572397557 /nfs/dbraw/zinc/39/75/57/572397557.db2.gz UXNLDFMCGBOSHO-YFKPBYRVSA-N 1 2 182.179 1.320 10 5 ADBELO C[C@H]([NH3+])c1cccc(O)c1[N+](=O)[O-] 83591710 572397623 /nfs/dbraw/zinc/39/76/23/572397623.db2.gz GXOUNIXWDGQRTI-YFKPBYRVSA-N 1 2 182.179 1.320 10 5 ADBELO Cc1ccc(C[NH3+])c([N+](=O)[O-])c1O 83340665 572670553 /nfs/dbraw/zinc/67/05/53/572670553.db2.gz KJAVGLCNBRQVNO-UHFFFAOYSA-N 1 2 182.179 1.068 10 5 ADBELO CC/C(=C\c1c[nH+]c(C)n1C)[N+](=O)[O-] 689773353 572898043 /nfs/dbraw/zinc/89/80/43/572898043.db2.gz KTEJGHRXAUTJDG-VMPITWQZSA-N 1 2 195.222 1.756 10 5 ADBELO CC/C(=C/c1c[nH+]c(C)n1C)[N+](=O)[O-] 689773373 572898742 /nfs/dbraw/zinc/89/87/42/572898742.db2.gz KTEJGHRXAUTJDG-YVMONPNESA-N 1 2 195.222 1.756 10 5 ADBELO CC[C@@H]([NH3+])c1cccc(O)c1[N+](=O)[O-] 238283115 573127508 /nfs/dbraw/zinc/12/75/08/573127508.db2.gz SCOUWROZAFKUIG-SSDOTTSWSA-N 1 2 196.206 1.710 10 5 ADBELO C/C(=C\c1cn(C)c[nH+]1)[N+](=O)[O-] 95630634 573548205 /nfs/dbraw/zinc/54/82/05/573548205.db2.gz OWBSUTZWKBBCAJ-ZZXKWVIFSA-N 1 2 167.168 1.058 10 5 ADBELO Cc1cc2[nH]c(N)[nH+]c2cc1[N+](=O)[O-] 238492399 573712125 /nfs/dbraw/zinc/71/21/25/573712125.db2.gz FOQSTFMEDOGPKL-UHFFFAOYSA-N 1 2 192.178 1.362 10 5 ADBELO Cc1cc2[nH+]c(N)[nH]c2cc1[N+](=O)[O-] 238492399 573712131 /nfs/dbraw/zinc/71/21/31/573712131.db2.gz FOQSTFMEDOGPKL-UHFFFAOYSA-N 1 2 192.178 1.362 10 5 ADBELO Cc1cc([N+](=O)[O-])c2[nH]c(N)[nH+]c2c1 238547320 573863585 /nfs/dbraw/zinc/86/35/85/573863585.db2.gz WOTAATSZFNXQNC-UHFFFAOYSA-N 1 2 192.178 1.362 10 5 ADBELO CNc1c(C)c[nH+]c(C)c1[N+](=O)[O-] 38996146 573912077 /nfs/dbraw/zinc/91/20/77/573912077.db2.gz YTIUDMCOQYVZOB-UHFFFAOYSA-N 1 2 181.195 1.648 10 5 ADBELO CCC[N@H+](C)Cn1nccc1[N+](=O)[O-] 746074679 582744638 /nfs/dbraw/zinc/74/46/38/582744638.db2.gz CDNYRMSKGJPJRU-UHFFFAOYSA-N 1 2 198.226 1.091 10 5 ADBELO CCC[N@@H+](C)Cn1nccc1[N+](=O)[O-] 746074679 582744640 /nfs/dbraw/zinc/74/46/40/582744640.db2.gz CDNYRMSKGJPJRU-UHFFFAOYSA-N 1 2 198.226 1.091 10 5 ADBELO O=[N+]([O-])c1cnccc1-n1cc[nH+]c1 82393662 343600317 /nfs/dbraw/zinc/60/03/17/343600317.db2.gz QEPKVLJXLNIBJU-UHFFFAOYSA-N 1 2 190.162 1.176 10 5 ADBELO CC[NH2+]Cc1ccc(O)c([N+](=O)[O-])c1 32026776 167274106 /nfs/dbraw/zinc/27/41/06/167274106.db2.gz JJNGTOXMGWYWOU-UHFFFAOYSA-N 1 2 196.206 1.410 10 5 ADBELO CC[NH2+]Cc1ccc([N+](=O)[O-])c(O)c1 50516949 167274431 /nfs/dbraw/zinc/27/44/31/167274431.db2.gz HDUACSJPCCWGFZ-UHFFFAOYSA-N 1 2 196.206 1.410 10 5 ADBELO C[NH2+]Cc1ccc([N+](=O)[O-])c(O)c1 50516705 168017934 /nfs/dbraw/zinc/01/79/34/168017934.db2.gz YTYPTOONCUVBHS-UHFFFAOYSA-N 1 2 182.179 1.020 10 5 ADBELO C[C@@H]([NH3+])c1ccc([N+](=O)[O-])c(O)c1 83591701 168369341 /nfs/dbraw/zinc/36/93/41/168369341.db2.gz UXNLDFMCGBOSHO-RXMQYKEDSA-N 1 2 182.179 1.320 10 5 ADBELO C[C@@H]([NH3+])c1ccc(O)c([N+](=O)[O-])c1 83163536 168370385 /nfs/dbraw/zinc/37/03/85/168370385.db2.gz JRJSZXVADHEKGB-RXMQYKEDSA-N 1 2 182.179 1.320 10 5 ADBELO C[C@@H]([NH3+])c1cccc(O)c1[N+](=O)[O-] 83591711 168371289 /nfs/dbraw/zinc/37/12/89/168371289.db2.gz GXOUNIXWDGQRTI-RXMQYKEDSA-N 1 2 182.179 1.320 10 5 ADBELO O=[N+]([O-])c1ccc([C@H]2C[NH2+]2)cc1 34142036 169413662 /nfs/dbraw/zinc/41/36/62/169413662.db2.gz MHEKFJCITDVKQX-MRVPVSSYSA-N 1 2 164.164 1.239 10 5 ADBELO O=[N+]([O-])C1=CN[C@@H]2CCCC[C@@H]2[NH+]=C1 143190822 344017315 /nfs/dbraw/zinc/01/73/15/344017315.db2.gz DNWLMFRAZWNCAT-BDAKNGLRSA-N 1 2 195.222 1.090 10 5 ADBELO O=[N+]([O-])C1=CN[C@@H]2CCCC[C@H]2[NH+]=C1 143190594 344017220 /nfs/dbraw/zinc/01/72/20/344017220.db2.gz DNWLMFRAZWNCAT-RKDXNWHRSA-N 1 2 195.222 1.090 10 5 ADBELO Cc1c[nH+]c(NN(C)C)c([N+](=O)[O-])c1 148203120 344050933 /nfs/dbraw/zinc/05/09/33/344050933.db2.gz DVKQWDSSSKDDRY-UHFFFAOYSA-N 1 2 196.210 1.187 10 5 ADBELO C[NH+](C)Cc1ccc(O)c([N+](=O)[O-])c1 165538023 344266051 /nfs/dbraw/zinc/26/60/51/344266051.db2.gz ZTKHMNWUBNPPGQ-UHFFFAOYSA-N 1 2 196.206 1.362 10 5 ADBELO O=[N+]([O-])c1ccc(-n2cc[nH+]c2)cn1 306388355 345252104 /nfs/dbraw/zinc/25/21/04/345252104.db2.gz UDEATCOVKDAZJT-UHFFFAOYSA-N 1 2 190.162 1.176 10 5 ADBELO CCN(C)c1[nH+]ccc(N)c1[N+](=O)[O-] 306567864 345444676 /nfs/dbraw/zinc/44/46/76/345444676.db2.gz TUQKGIOEBGBQHA-UHFFFAOYSA-N 1 2 196.210 1.028 10 5 ADBELO CCNc1[nH+]ccc(N)c1[N+](=O)[O-] 307048641 345777989 /nfs/dbraw/zinc/77/79/89/345777989.db2.gz GBWTYESTBFPRGQ-UHFFFAOYSA-N 1 2 182.183 1.004 10 5 ADBELO Cc1ccc(C[N@H+](C)CC[N+](=O)[O-])o1 929212920 631086703 /nfs/dbraw/zinc/08/67/03/631086703.db2.gz AENIJAKCSFWEBV-UHFFFAOYSA-N 1 2 198.222 1.297 10 5 ADBELO Cc1ccc(C[N@@H+](C)CC[N+](=O)[O-])o1 929212920 631086707 /nfs/dbraw/zinc/08/67/07/631086707.db2.gz AENIJAKCSFWEBV-UHFFFAOYSA-N 1 2 198.222 1.297 10 5 ADBELO Cc1occc1C[N@H+](C)CC[N+](=O)[O-] 929334743 631093059 /nfs/dbraw/zinc/09/30/59/631093059.db2.gz FRJJDQMDYDXHPZ-UHFFFAOYSA-N 1 2 198.222 1.297 10 5 ADBELO Cc1occc1C[N@@H+](C)CC[N+](=O)[O-] 929334743 631093063 /nfs/dbraw/zinc/09/30/63/631093063.db2.gz FRJJDQMDYDXHPZ-UHFFFAOYSA-N 1 2 198.222 1.297 10 5 ADBELO