smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN[C@@H](C[N+](=O)[O-])c1ccccc1 687728589 571909691 /nfs/dbraw/zinc/90/96/91/571909691.db2.gz JPEZCWMLUXDZIW-VIFPVBQESA-N 0 1 180.207 1.224 10 5 ADBEMN CCN[C@H](C[N+](=O)[O-])c1ccncc1 308522283 573246787 /nfs/dbraw/zinc/24/67/87/573246787.db2.gz PHGLCEHMFNCHKS-SECBINFHSA-N 0 1 195.222 1.009 10 5 ADBEMN O=[N+]([O-])c1ccc(O)c(CCCO)c1 257987056 573272953 /nfs/dbraw/zinc/27/29/53/573272953.db2.gz FGTLDFMQGLHKPQ-UHFFFAOYSA-N 0 1 197.190 1.225 10 5 ADBEMN CCC(CC)Nc1nc[nH]c1[N+](=O)[O-] 308544836 573305991 /nfs/dbraw/zinc/30/59/91/573305991.db2.gz VNNIYAOLBYKZFN-UHFFFAOYSA-N 0 1 198.226 1.918 10 5 ADBEMN C[C@H](O)Cc1cc([N+](=O)[O-])ccc1O 258001269 573311756 /nfs/dbraw/zinc/31/17/56/573311756.db2.gz GLZXRSVVUBXSLM-LURJTMIESA-N 0 1 197.190 1.224 10 5 ADBEMN C[C@@H](O)Cc1cc([N+](=O)[O-])ccc1O 258001271 573314207 /nfs/dbraw/zinc/31/42/07/573314207.db2.gz 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O=[N+]([O-])CCN1C[C@H]2CCCC[C@H]21 1195834110 761704495 /nfs/dbraw/zinc/70/44/95/761704495.db2.gz KZPSUZRKUJTWRP-RKDXNWHRSA-N 0 1 184.239 1.138 10 5 ADBEMN O=[N+]([O-])CCN1CCCC2(CC2)C1 1262261158 1170127496 /nfs/dbraw/zinc/12/74/96/1170127496.db2.gz GBJONOVOHSFXQR-UHFFFAOYSA-N 0 1 184.239 1.139 10 5 ADBEMN O=[N+]([O-])c1ccc(O)c2[nH]ccc12 687727408 571891940 /nfs/dbraw/zinc/89/19/40/571891940.db2.gz HLWQYTWZDGFLMX-UHFFFAOYSA-N 0 1 178.147 1.782 10 5 ADBEMN CNc1[nH]nc2cc([N+](=O)[O-])ccc12 687727602 571892120 /nfs/dbraw/zinc/89/21/20/571892120.db2.gz VUHUDKBWCMPPDH-UHFFFAOYSA-N 0 1 192.178 1.513 10 5 ADBEMN Nc1cc([N+](=O)[O-])c2n[nH]cc2c1 96035897 571897435 /nfs/dbraw/zinc/89/74/35/571897435.db2.gz MQDBTLYANPJVPC-UHFFFAOYSA-N 0 1 178.151 1.053 10 5 ADBEMN C[C@@H]1NCCc2sc([N+](=O)[O-])cc21 687728596 571908398 /nfs/dbraw/zinc/90/83/98/571908398.db2.gz LYUBXIUKZKCILR-YFKPBYRVSA-N 0 1 198.247 1.863 10 5 ADBEMN CN[C@H](C[N+](=O)[O-])c1ccccc1 687728588 571908507 /nfs/dbraw/zinc/90/85/07/571908507.db2.gz JPEZCWMLUXDZIW-SECBINFHSA-N 0 1 180.207 1.224 10 5 ADBEMN COc1c(O)ccc(O)c1[N+](=O)[O-] 687810718 571941218 /nfs/dbraw/zinc/94/12/18/571941218.db2.gz LTPKVKVVAXBFQA-UHFFFAOYSA-N 0 1 185.135 1.015 10 5 ADBEMN O=[N+]([O-])c1cc2c(cc1O)CC2 39133583 571942918 /nfs/dbraw/zinc/94/29/18/571942918.db2.gz VXNCACYPSTUKCR-UHFFFAOYSA-N 0 1 165.148 1.399 10 5 ADBEMN CCC[C@@H]1[C@H](C(C)=O)[C@@H]1[N+](=O)[O-] 687751802 571949726 /nfs/dbraw/zinc/94/97/26/571949726.db2.gz MKRLYHULUCPOKO-GJMOJQLCSA-N 0 1 171.196 1.267 10 5 ADBEMN CCC[C@H]1[C@H]([N+](=O)[O-])[C@@H]1C(C)=O 687751803 571949840 /nfs/dbraw/zinc/94/98/40/571949840.db2.gz MKRLYHULUCPOKO-PRJMDXOYSA-N 0 1 171.196 1.267 10 5 ADBEMN COc1cc(O)cc(C)c1[N+](=O)[O-] 687751462 571950163 /nfs/dbraw/zinc/95/01/63/571950163.db2.gz JLLYMJAGWHBRQI-UHFFFAOYSA-N 0 1 183.163 1.617 10 5 ADBEMN CCC(=O)CC(C)[N+](=O)[O-] 687752016 571950512 /nfs/dbraw/zinc/95/05/12/571950512.db2.gz SQGCWHDJVOOZEQ-RXMQYKEDSA-N 0 1 145.158 1.021 10 5 ADBEMN CCC[C@@H]1[C@H](C(C)=O)[C@H]1[N+](=O)[O-] 687751800 571951750 /nfs/dbraw/zinc/95/17/50/571951750.db2.gz MKRLYHULUCPOKO-CSMHCCOUSA-N 0 1 171.196 1.267 10 5 ADBEMN CCC[C@@H]1[C@@H](C(C)=O)[C@@H]1[N+](=O)[O-] 687751799 571952003 /nfs/dbraw/zinc/95/20/03/571952003.db2.gz MKRLYHULUCPOKO-BWZBUEFSSA-N 0 1 171.196 1.267 10 5 ADBEMN CCC(=O)CC(C)[N+](=O)[O-] 687752017 571952528 /nfs/dbraw/zinc/95/25/28/571952528.db2.gz SQGCWHDJVOOZEQ-YFKPBYRVSA-N 0 1 145.158 1.021 10 5 ADBEMN CN(C)c1cc(O)ccc1[N+](=O)[O-] 31717237 571957765 /nfs/dbraw/zinc/95/77/65/571957765.db2.gz ILXXMRNOCMXPAC-UHFFFAOYSA-N 0 1 182.179 1.366 10 5 ADBEMN CCc1cccc([N+](=O)[O-])c1O 34439943 572080818 /nfs/dbraw/zinc/08/08/18/572080818.db2.gz RSETVJMGQZKFCF-UHFFFAOYSA-N 0 1 167.164 1.863 10 5 ADBEMN CCC(=O)c1cc(O)cc([N+](=O)[O-])c1 34448018 572081520 /nfs/dbraw/zinc/08/15/20/572081520.db2.gz HHEGUGHCKAVOTH-UHFFFAOYSA-N 0 1 195.174 1.893 10 5 ADBEMN C[C@H]([NH3+])c1cc([O-])cc([N+](=O)[O-])c1 83592998 572400114 /nfs/dbraw/zinc/40/01/14/572400114.db2.gz VVSCWAZTIUUCIZ-YFKPBYRVSA-N 0 1 182.179 1.320 10 5 ADBEMN Nc1c(O)ccc([N+](=O)[O-])c1Cl 197644074 572523499 /nfs/dbraw/zinc/52/34/99/572523499.db2.gz IVXRPHNQWSYYMI-UHFFFAOYSA-N 0 1 188.570 1.536 10 5 ADBEMN O=C1COc2cc([N+](=O)[O-])c(F)cc21 714117317 572646507 /nfs/dbraw/zinc/64/65/07/572646507.db2.gz XVOCAWKYNARVMF-UHFFFAOYSA-N 0 1 197.121 1.309 10 5 ADBEMN O=[N+]([O-])c1cccc2c1CNCCN2 117918536 572798226 /nfs/dbraw/zinc/79/82/26/572798226.db2.gz GAJMJPHXVMNRDW-UHFFFAOYSA-N 0 1 193.206 1.110 10 5 ADBEMN C[C@H]1Cc2c(ccc([N+](=O)[O-])c2O)N1 713760864 572822379 /nfs/dbraw/zinc/82/23/79/572822379.db2.gz MKSIXCBOIHHXBG-YFKPBYRVSA-N 0 1 194.190 1.657 10 5 ADBEMN C[C@@H]1Cc2c(ccc([N+](=O)[O-])c2O)N1 713760861 572822917 /nfs/dbraw/zinc/82/29/17/572822917.db2.gz MKSIXCBOIHHXBG-RXMQYKEDSA-N 0 1 194.190 1.657 10 5 ADBEMN C[N+](C)(C)c1ccc([O-])c(C=O)c1 141155205 572927787 /nfs/dbraw/zinc/92/77/87/572927787.db2.gz XBNQNGKEGAFEPG-UHFFFAOYSA-O 0 1 180.227 1.401 10 5 ADBEMN CC[C@H]([NH3+])c1ccc([O-])cc1[N+](=O)[O-] 238317006 573249085 /nfs/dbraw/zinc/24/90/85/573249085.db2.gz SSPAAEGMAFWVIV-QMMMGPOBSA-N 0 1 196.206 1.710 10 5 ADBEMN CN[C@@H](C)c1ncc(C)cc1[N+](=O)[O-] 238336566 573300237 /nfs/dbraw/zinc/30/02/37/573300237.db2.gz GEXDRPAXQCGDGO-ZETCQYMHSA-N 0 1 195.222 1.579 10 5 ADBEMN CCN(C)Cc1ccc([N+](=O)[O-])o1 308367673 573364832 /nfs/dbraw/zinc/36/48/32/573364832.db2.gz OTMCGJUUGVMXFN-UHFFFAOYSA-N 0 1 184.195 1.640 10 5 ADBEMN C[C@@H]1NCc2cccc([N+](=O)[O-])c21 238396459 573437936 /nfs/dbraw/zinc/43/79/36/573437936.db2.gz VVCCMMHPGAEERU-LURJTMIESA-N 0 1 178.191 1.759 10 5 ADBEMN O=Cc1cc2[nH]cc([N+](=O)[O-])cc-2n1 257817686 573459138 /nfs/dbraw/zinc/45/91/38/573459138.db2.gz DWNNNPPJWQVKTO-UHFFFAOYSA-N 0 1 191.146 1.284 10 5 ADBEMN Cc1ccc2c(c1[N+](=O)[O-])[C@H](N)CO2 238501253 573743743 /nfs/dbraw/zinc/74/37/43/573743743.db2.gz JKUDJSOWJGXURW-ZCFIWIBFSA-N 0 1 194.190 1.295 10 5 ADBEMN C[C@H](c1ccc(O)cc1)[N+](=O)[O-] 78633489 573788364 /nfs/dbraw/zinc/78/83/64/573788364.db2.gz LIIBLZFZEORRKS-ZCFIWIBFSA-N 0 1 167.164 1.730 10 5 ADBEMN C[C@@H](c1ccc(O)cc1)[N+](=O)[O-] 78633487 573791916 /nfs/dbraw/zinc/79/19/16/573791916.db2.gz LIIBLZFZEORRKS-LURJTMIESA-N 0 1 167.164 1.730 10 5 ADBEMN C[C@@H](C[NH3+])c1cc([N+](=O)[O-])ccc1[O-] 258163051 573853969 /nfs/dbraw/zinc/85/39/69/573853969.db2.gz VEQLECIKEJDQFR-LURJTMIESA-N 0 1 196.206 1.363 10 5 ADBEMN Cc1nc2c([N+](=O)[O-])c(F)ccc2[nH]1 78237309 573897724 /nfs/dbraw/zinc/89/77/24/573897724.db2.gz KVUGHIBAFYWHGM-UHFFFAOYSA-N 0 1 195.153 1.919 10 5 ADBEMN C/C=C(/C)COC(=O)[C@@H]1CC1[N+](=O)[O-] 842843675 582719814 /nfs/dbraw/zinc/71/98/14/582719814.db2.gz CSTYLQUYVINFPX-NAYHLWOXSA-N 0 1 199.206 1.161 10 5 ADBEMN C/C=C(\C)COC(=O)[C@@H]1CC1[N+](=O)[O-] 842843665 582719095 /nfs/dbraw/zinc/71/90/95/582719095.db2.gz CSTYLQUYVINFPX-DZPDEKMQSA-N 0 1 199.206 1.161 10 5 ADBEMN CCc1[nH]nc(C)c1[N+](=O)[O-] 28384396 343091912 /nfs/dbraw/zinc/09/19/12/343091912.db2.gz KMOJTDYKLBRKQA-UHFFFAOYSA-N 0 1 155.157 1.189 10 5 ADBEMN C[C@H](N)C(=O)c1cccc([N+](=O)[O-])c1 38136783 343185703 /nfs/dbraw/zinc/18/57/03/343185703.db2.gz RZYLDRCWOXRVNJ-LURJTMIESA-N 0 1 194.190 1.125 10 5 ADBEMN CC(=O)Nc1c(O)cccc1[N+](=O)[O-] 39235865 343207543 /nfs/dbraw/zinc/20/75/43/343207543.db2.gz ITTJPHUQMZDKHQ-UHFFFAOYSA-N 0 1 196.162 1.259 10 5 ADBEMN CC(=O)Cc1cc([N+](=O)[O-])ccc1O 2525476 166247050 /nfs/dbraw/zinc/24/70/50/166247050.db2.gz FBMZLLUCGAIBAT-UHFFFAOYSA-N 0 1 195.174 1.432 10 5 ADBEMN CC(=O)c1cc([N+](=O)[O-])c(N)cc1O 299889840 166319263 /nfs/dbraw/zinc/31/92/63/166319263.db2.gz PMHYHESOJZBAQG-UHFFFAOYSA-N 0 1 196.162 1.085 10 5 ADBEMN Cc1cnc(NN(C)C)cc1[N+](=O)[O-] 133725078 343925645 /nfs/dbraw/zinc/92/56/45/343925645.db2.gz IOSBPDANFQMHCR-UHFFFAOYSA-N 0 1 196.210 1.187 10 5 ADBEMN CN(C)C(c1ccccc1)[N+](=O)[O-] 33610874 167850448 /nfs/dbraw/zinc/85/04/48/167850448.db2.gz NJACXLNZLIIPJQ-SECBINFHSA-N 0 1 180.207 1.524 10 5 ADBEMN COCCc1ccc(O)c([N+](=O)[O-])c1 52064479 168175236 /nfs/dbraw/zinc/17/52/36/168175236.db2.gz PVRGHCNGNUFPLB-UHFFFAOYSA-N 0 1 197.190 1.489 10 5 ADBEMN COc1cc(C)nc([N+](=O)[O-])c1O 167036384 168231772 /nfs/dbraw/zinc/23/17/72/168231772.db2.gz IQAPQZLJVDQJSD-UHFFFAOYSA-N 0 1 184.151 1.012 10 5 ADBEMN COc1ccc([N+](=O)[O-])c(O)c1C 71617293 168260820 /nfs/dbraw/zinc/26/08/20/168260820.db2.gz HALLABQGZZNRKU-UHFFFAOYSA-N 0 1 183.163 1.617 10 5 ADBEMN COc1ccc2[nH]c([N+](=O)[O-])nc2c1 5424658 168266872 /nfs/dbraw/zinc/26/68/72/168266872.db2.gz OIFNPDLEMUEBIV-UHFFFAOYSA-N 0 1 193.162 1.480 10 5 ADBEMN COc1nc2cccc([N+](=O)[O-])c2[nH]1 89195059 168283990 /nfs/dbraw/zinc/28/39/90/168283990.db2.gz KVYPDTPAXGMALM-UHFFFAOYSA-N 0 1 193.162 1.480 10 5 ADBEMN C[C@@H](N)C(=O)c1cccc([N+](=O)[O-])c1 38136784 168359650 /nfs/dbraw/zinc/35/96/50/168359650.db2.gz RZYLDRCWOXRVNJ-ZCFIWIBFSA-N 0 1 194.190 1.125 10 5 ADBEMN C[C@@H]([NH3+])c1cc([O-])cc([N+](=O)[O-])c1 83593002 168370833 /nfs/dbraw/zinc/37/08/33/168370833.db2.gz 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169289260 /nfs/dbraw/zinc/28/92/60/169289260.db2.gz YRASALICQLGFBA-UHFFFAOYSA-N 0 1 178.151 1.053 10 5 in-vitro ADBEMN O=c1cn[nH]c2cc([N+](=O)[O-])ccc12 299889215 169413271 /nfs/dbraw/zinc/41/32/71/169413271.db2.gz GCBVWRLFINFHOR-UHFFFAOYSA-N 0 1 191.146 1.244 10 5 ADBEMN Cc1c(N)ccc([N+](=O)[O-])c1O 146093913 344038191 /nfs/dbraw/zinc/03/81/91/344038191.db2.gz LBEHWNXDOCTOJY-UHFFFAOYSA-N 0 1 168.152 1.191 10 5 ADBEMN C[N+](C)(C)c1ccccc1[O-] 1765069 171002943 /nfs/dbraw/zinc/00/29/43/171002943.db2.gz VDAMZFHTCKFXBJ-UHFFFAOYSA-O 0 1 152.217 1.589 10 5 ADBEMN O=[N+]([O-])/C=C/c1cccc(F)c1O 2244079 171004845 /nfs/dbraw/zinc/00/48/45/171004845.db2.gz ZXDAZNLIGFFGAL-SNAWJCMRSA-N 0 1 183.138 1.779 10 5 ADBEMN O=[N+]([O-])c1cc2c(s1)CCNC2 34525418 171055794 /nfs/dbraw/zinc/05/57/94/171055794.db2.gz CLHBISBWDXAVKT-UHFFFAOYSA-N 0 1 184.220 1.302 10 5 ADBEMN O=[N+]([O-])c1cc(O)c2[nH]cnc2c1 95922761 171140766 /nfs/dbraw/zinc/14/07/66/171140766.db2.gz INSUBRKHUXQRGY-UHFFFAOYSA-N 0 1 179.135 1.177 10 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