smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1O[C@@H](C[N+](C)(C)C)C[C@H]1O 8602480 560106647 /nfs/dbraw/zinc/10/66/47/560106647.db2.gz UQOFGTXDASPNLL-IWSPIJDZSA-N 1 0 174.264 0.231 1 5 biogenic,in-man ACBFRO C[C@H]1O[C@H](C[N+](C)(C)C)C[C@@H]1O 14611346 571715169 /nfs/dbraw/zinc/71/51/69/571715169.db2.gz UQOFGTXDASPNLL-VGMNWLOBSA-N 1 0 174.264 0.231 1 5 endogenous,in-man ACBFRO C[N+]1(C)CCN(c2ccccn2)CC1 13470043 132182614 /nfs/dbraw/zinc/18/26/14/132182614.db2.gz NTCQIRDPMSZDGZ-UHFFFAOYSA-N 1 0 192.286 0.978 1 5 ACBFRO C[N+]1(C)CCN(c2ncccn2)CC1 13470086 132182649 /nfs/dbraw/zinc/18/26/49/132182649.db2.gz RBPHKKMIVJXHIX-UHFFFAOYSA-N 1 0 193.274 0.373 1 5 ACBFRO C=COCC[N+](C)(C)C 2014541 166212056 /nfs/dbraw/zinc/21/20/56/166212056.db2.gz OXNNGXXCEUBMBA-UHFFFAOYSA-N 1 0 130.211 0.853 1 5 ACBFRO CC(=O)O[C@@H]1CC[C@H]1[N+](C)(C)C 26027220 166291337 /nfs/dbraw/zinc/29/13/37/166291337.db2.gz PSPMGMPBVJFPLL-RKDXNWHRSA-N 1 0 172.248 0.787 1 5 ACBFRO CC(=O)O[C@H]1CC[C@H]1[N+](C)(C)C 5166632 166293064 /nfs/dbraw/zinc/29/30/64/166293064.db2.gz PSPMGMPBVJFPLL-BDAKNGLRSA-N 1 0 172.248 0.787 1 5 ACBFRO CC(C)(C)[C@@]1(O)C[N+](C)(C)CCO1 13605063 166379623 /nfs/dbraw/zinc/37/96/23/166379623.db2.gz JHPVZICOKOUZCF-SNVBAGLBSA-N 1 0 188.291 0.828 1 5 ACBFRO CC(C)C[N+]1(CCO)CC1 27208019 166501968 /nfs/dbraw/zinc/50/19/68/166501968.db2.gz FSHFDVYLIXYUED-UHFFFAOYSA-N 1 0 144.238 0.465 1 5 ACBFRO CCC[N+]1(CCO)CC1 27208356 167096210 /nfs/dbraw/zinc/09/62/10/167096210.db2.gz KLRQIVPKFAEURO-UHFFFAOYSA-N 1 0 130.211 0.219 1 5 ACBFRO CCN1CC[N+]2(CCCC2)CC1 29333868 167221982 /nfs/dbraw/zinc/22/19/82/167221982.db2.gz IDVVQLXLSWIVFL-UHFFFAOYSA-N 1 0 169.292 0.933 1 5 ACBFRO CN1C[C@@H](C[N+](C)(C)C)OC1=O 96939003 167941060 /nfs/dbraw/zinc/94/10/60/167941060.db2.gz HPBPYAVNZRYWLD-ZETCQYMHSA-N 1 0 173.236 0.143 1 5 ACBFRO COC(=O)NCC[N+](C)(C)C 71294659 168102701 /nfs/dbraw/zinc/10/27/01/168102701.db2.gz ZGBKWJINRBXMLX-UHFFFAOYSA-O 1 0 161.225 0.049 1 5 ACBFRO COC1=NO[C@]2(CCC[N+](C)(C)C2)C1 73157566 168145228 /nfs/dbraw/zinc/14/52/28/168145228.db2.gz JBLSQXDWUOCCCS-SNVBAGLBSA-N 1 0 199.274 0.976 1 5 ACBFRO COC1=NO[C@]2(C1)C[N+]1(C)CC[C@@H]2C1 169356855 168146317 /nfs/dbraw/zinc/14/63/17/168146317.db2.gz YXZQSCYOKURGKK-OFXPGDHQSA-N 1 0 197.258 0.586 1 5 ACBFRO COC1=NO[C@@]2(CCC[N+](C)(C)C2)C1 73157564 168146470 /nfs/dbraw/zinc/14/64/70/168146470.db2.gz JBLSQXDWUOCCCS-JTQLQIEISA-N 1 0 199.274 0.976 1 5 ACBFRO COC1=NO[C@@]2(C1)C[N+]1(C)CC[C@@H]2C1 73162977 168146545 /nfs/dbraw/zinc/14/65/45/168146545.db2.gz YXZQSCYOKURGKK-RWPGAEDHSA-N 1 0 197.258 0.586 1 5 ACBFRO COc1ccc([N+](=O)[O-])c[n+]1C 96938847 168260506 /nfs/dbraw/zinc/26/05/06/168260506.db2.gz RPHZSTQXRNQSIG-UHFFFAOYSA-N 1 0 169.160 0.428 1 5 ACBFRO COc1noc2c1C[N+](C)(C)CC2 36288994 168289583 /nfs/dbraw/zinc/28/95/83/168289583.db2.gz BSGKWQAJXQPUTE-UHFFFAOYSA-N 1 0 183.231 0.816 1 5 ACBFRO C[C@H]1COC[C@@H](C[N+](C)(C)C)O1 28639721 168644788 /nfs/dbraw/zinc/64/47/88/168644788.db2.gz CWSKYDZRSSRXQA-DTWKUNHWSA-N 1 0 174.264 0.497 1 5 ACBFRO C[C@H]1COC[C@H](C[N+](C)(C)C)O1 28639727 168645722 /nfs/dbraw/zinc/64/57/22/168645722.db2.gz CWSKYDZRSSRXQA-IUCAKERBSA-N 1 0 174.264 0.497 1 5 ACBFRO C[C@H]1OCC2(CC[N+](C)(C)CC2)O1 27901065 168671365 /nfs/dbraw/zinc/67/13/65/168671365.db2.gz ZRVHLIXNFVAMDN-VIFPVBQESA-N 1 0 186.275 0.988 1 5 ACBFRO C[C@H]1OC[C@@H]([C@@H]2CCC[N+]2(C)C)O1 13840318 168672916 /nfs/dbraw/zinc/67/29/16/168672916.db2.gz UFHGKCOYPFIXDN-GUBZILKMSA-N 1 0 186.275 0.987 1 5 ACBFRO C[C@H]1OC[C@@H]([C@H]2CCC[N+]2(C)C)O1 13840316 168673023 /nfs/dbraw/zinc/67/30/23/168673023.db2.gz UFHGKCOYPFIXDN-AEJSXWLSSA-N 1 0 186.275 0.987 1 5 ACBFRO Cc1noc(C[N+](C)(C)C)n1 40460445 169001278 /nfs/dbraw/zinc/00/12/78/169001278.db2.gz WGLAXUXPUOOPIL-UHFFFAOYSA-N 1 0 156.209 0.584 1 5 ACBFRO NC1=[NH+][C@@H](CC[N+](=O)[O-])CCCC1 26579024 169171476 /nfs/dbraw/zinc/17/14/76/169171476.db2.gz ILALABPIKINZAM-SSDOTTSWSA-N 1 0 185.227 0.953 1 5 in-vivo ACBFRO [NH3+]CC[C@@]1([N+](=O)[O-])C=CN=CC1 5542550 169194717 /nfs/dbraw/zinc/19/47/17/169194717.db2.gz ZDIFPEMIUPUPQT-SSDOTTSWSA-N 1 0 169.184 0.339 1 5 ACBFRO C[N+]1(C)CCC[C@H]1CN1CCCC1=O 13554182 171027914 /nfs/dbraw/zinc/02/79/14/171027914.db2.gz JYOLNFDUUMHDIP-JTQLQIEISA-N 1 0 197.302 0.848 1 5 ACBFRO C[C@@H]1OC2(CC[N+](C)(C)CC2)CC1=O 13741160 171028276 /nfs/dbraw/zinc/02/82/76/171028276.db2.gz FCPWGOWEFVZLQC-VIFPVBQESA-N 1 0 198.286 0.973 1 5 ACBFRO C[N+]1(C)CCOC1 13822369 171028612 /nfs/dbraw/zinc/02/86/12/171028612.db2.gz SHCHEPXSCXSRLV-UHFFFAOYSA-N 1 0 102.157 0.051 1 5 ACBFRO NC1=[NH+][C@H](CC[N+](=O)[O-])CCCC1 26579025 171045292 /nfs/dbraw/zinc/04/52/92/171045292.db2.gz ILALABPIKINZAM-ZETCQYMHSA-N 1 0 185.227 0.953 1 5 in-vivo ACBFRO C[N+]1(C)CC[C@@H](N2CCCC2=O)C1 27215628 171045588 /nfs/dbraw/zinc/04/55/88/171045588.db2.gz GDVMDIRUSPYQNJ-SECBINFHSA-N 1 0 183.275 0.458 1 5 ACBFRO C[N+]1(C)CC[C@H](N2CCCC2=O)C1 27215632 171045820 /nfs/dbraw/zinc/04/58/20/171045820.db2.gz GDVMDIRUSPYQNJ-VIFPVBQESA-N 1 0 183.275 0.458 1 5 ACBFRO C[C@@H]1OCC2(CC[N+](C)(C)CC2)O1 27901059 171046732 /nfs/dbraw/zinc/04/67/32/171046732.db2.gz ZRVHLIXNFVAMDN-SECBINFHSA-N 1 0 186.275 0.988 1 5 ACBFRO CC1(C)COC[C@@H](C[N+](C)(C)C)O1 45350012 171092131 /nfs/dbraw/zinc/09/21/31/171092131.db2.gz PGVHBPRAXWCSAF-SECBINFHSA-N 1 0 188.291 0.887 1 5 ACBFRO CC1(C)CO[C@H](C[N+](C)(C)C)CO1 45350015 171092696 /nfs/dbraw/zinc/09/26/96/171092696.db2.gz JYDNBOFWVYRZDK-SECBINFHSA-N 1 0 188.291 0.887 1 5 ACBFRO C[N+]12CCC(O)(CC1)CC2 58519787 171101606 /nfs/dbraw/zinc/10/16/06/171101606.db2.gz MBPKGJAULFSDSN-UHFFFAOYSA-N 1 0 142.222 0.362 1 5 ACBFRO C[N+]1(C)CCC[C@H]1COC(N)=O 96939010 171142273 /nfs/dbraw/zinc/14/22/73/171142273.db2.gz KOSPIGBSYQUASP-ZETCQYMHSA-O 1 0 173.236 0.321 1 5 ACBFRO C[C@H](O)C[N+](C)(C)C 100033445 343709313 /nfs/dbraw/zinc/70/93/13/343709313.db2.gz WPHJWLWQTMSLHA-LURJTMIESA-N 1 0 117.192 0.512 1 5 ACBFRO C[C@@H](O)C[N+](C)(C)C 100033446 351687475 /nfs/dbraw/zinc/68/74/75/351687475.db2.gz WPHJWLWQTMSLHA-ZCFIWIBFSA-N 1 0 117.192 0.512 1 5 ACBFRO C[N+](C)(C)CC1OCCCO1 13649947 717109175 /nfs/dbraw/zinc/10/91/75/717109175.db2.gz LMIXMLQCWUANSR-UHFFFAOYSA-N 1 0 160.237 0.456 1 5 ACBFRO C[C@H]1OC2(CC[N+](C)(C)CC2)CC1=O 13741161 717109613 /nfs/dbraw/zinc/10/96/13/717109613.db2.gz FCPWGOWEFVZLQC-SECBINFHSA-N 1 0 198.286 0.973 1 5 ACBFRO C[C@H]1C[N+](C)(C)CO1 13822373 717110028 /nfs/dbraw/zinc/11/00/28/717110028.db2.gz ZTDSHMZWOBHQIQ-LURJTMIESA-N 1 0 116.184 0.439 1 5 ACBFRO C[C@@H]1C[N+](C)(C)CO1 13822371 717110185 /nfs/dbraw/zinc/11/01/85/717110185.db2.gz ZTDSHMZWOBHQIQ-ZCFIWIBFSA-N 1 0 116.184 0.439 1 5 ACBFRO C[C@H](O)[C@H](O)CCC[N+](C)(C)C 14611344 717110667 /nfs/dbraw/zinc/11/06/67/717110667.db2.gz LPZBCQRFTKPWLL-DTWKUNHWSA-N 1 0 176.280 0.215 1 5 ACBFRO C[C@@H](O)[C@@H](O)CCC[N+](C)(C)C 14611338 717110852 /nfs/dbraw/zinc/11/08/52/717110852.db2.gz LPZBCQRFTKPWLL-BDAKNGLRSA-N 1 0 176.280 0.215 1 5 ACBFRO C[N+]1(C)CC=C(CO)CC1 27642608 717114490 /nfs/dbraw/zinc/11/44/90/717114490.db2.gz YVZCIWDUIDVGHQ-UHFFFAOYSA-N 1 0 142.222 0.385 1 5 ACBFRO C[C@H](O)C1=CC[N+](C)(C)CC1 27642616 717114536 /nfs/dbraw/zinc/11/45/36/717114536.db2.gz SBUVVGRNXKBWKI-QMMMGPOBSA-N 1 0 156.249 0.774 1 5 ACBFRO CC(C)[N+]1(CCO)CC1 27208352 717114597 /nfs/dbraw/zinc/11/45/97/717114597.db2.gz CVMZPQOZNBNYIF-UHFFFAOYSA-N 1 0 130.211 0.218 1 5 ACBFRO CCCC[N+]1(CCO)CC1 27208359 717114808 /nfs/dbraw/zinc/11/48/08/717114808.db2.gz LDGMRKNTWPEJFY-UHFFFAOYSA-N 1 0 144.238 0.609 1 5 ACBFRO C[C@@H]1COC[C@@H](C[N+](C)(C)C)O1 28639718 717115851 /nfs/dbraw/zinc/11/58/51/717115851.db2.gz CWSKYDZRSSRXQA-RKDXNWHRSA-N 1 0 174.264 0.497 1 5 ACBFRO C[C@@H]1COC[C@H](C[N+](C)(C)C)O1 28639724 717115923 /nfs/dbraw/zinc/11/59/23/717115923.db2.gz CWSKYDZRSSRXQA-BDAKNGLRSA-N 1 0 174.264 0.497 1 5 ACBFRO C[C@H]1OCC[C@@H](C[N+](C)(C)C)O1 28639711 717115930 /nfs/dbraw/zinc/11/59/30/717115930.db2.gz USCOTQXUGUBIIN-IUCAKERBSA-N 1 0 174.264 0.844 1 5 ACBFRO C[C@H]1O[C@H](C[N+](C)(C)C)C[S@@]1=O 29567595 717119405 /nfs/dbraw/zinc/11/94/05/717119405.db2.gz CQITWKBKZGQJPR-JOAULVNJSA-N 1 0 192.304 0.186 1 5 ACBFRO C[C@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O 33949587 717123599 /nfs/dbraw/zinc/12/35/99/717123599.db2.gz UQOFGTXDASPNLL-HRDYMLBCSA-N 1 0 174.264 0.231 1 5 in-vivo ACBFRO CC(C)[N+](C)(C)[NH2+]CCC(=O)[O-] 34156334 717123909 /nfs/dbraw/zinc/12/39/09/717123909.db2.gz PJAVSKUCFLPEJZ-UHFFFAOYSA-O 1 0 175.252 0.451 1 5 ACBFRO C[C@H]1O[C@H](C[N+](C)(C)C)C[S@]1=O 34768874 717124733 /nfs/dbraw/zinc/12/47/33/717124733.db2.gz CQITWKBKZGQJPR-SXMVTHIZSA-N 1 0 192.304 0.186 1 5 ACBFRO CC(O)(O)CCC[N+](C)(C)C 38191892 717126342 /nfs/dbraw/zinc/12/63/42/717126342.db2.gz WEYSSHXEYINXQE-UHFFFAOYSA-N 1 0 162.253 0.174 1 5 in-vitro ACBFRO C[C@@H]1OC[C@@H](C[N+](C)(C)C)O[C@@H]1C 45348870 717129905 /nfs/dbraw/zinc/12/99/05/717129905.db2.gz ONFMFRKYPWSNLG-IVZWLZJFSA-N 1 0 188.291 0.885 1 5 ACBFRO C[C@@H]1OC[C@@H](C[N+](C)(C)C)O[C@H]1C 45347535 717129922 /nfs/dbraw/zinc/12/99/22/717129922.db2.gz ONFMFRKYPWSNLG-LPEHRKFASA-N 1 0 188.291 0.885 1 5 ACBFRO C[C@H]1OC[C@@H](C[N+](C)(C)C)O[C@@H]1C 45349878 717130018 /nfs/dbraw/zinc/13/00/18/717130018.db2.gz ONFMFRKYPWSNLG-OPRDCNLKSA-N 1 0 188.291 0.885 1 5 ACBFRO C[C@@H]1O[C@H](C[N+](C)(C)C)CO[C@@H]1C 45391840 717130022 /nfs/dbraw/zinc/13/00/22/717130022.db2.gz ONFMFRKYPWSNLG-KXUCPTDWSA-N 1 0 188.291 0.885 1 5 ACBFRO C[C@@H]1CO[C@H](C[N+](C)(C)C)CO1 45348414 717130065 /nfs/dbraw/zinc/13/00/65/717130065.db2.gz XXIOWTNNQMLLIA-RKDXNWHRSA-N 1 0 174.264 0.497 1 5 ACBFRO C[C@H]1CO[C@H](C[N+](C)(C)C)CO1 45347782 717130148 /nfs/dbraw/zinc/13/01/48/717130148.db2.gz XXIOWTNNQMLLIA-DTWKUNHWSA-N 1 0 174.264 0.497 1 5 ACBFRO OCC[N+]12CCC(CC1)CC2 58576545 717130829 /nfs/dbraw/zinc/13/08/29/717130829.db2.gz YXRSXQYDQQCXQE-UHFFFAOYSA-N 1 0 156.249 0.609 1 5 ACBFRO C[C@@H]1[C@@H](O)C2CC[N+]1(C)CC2 58512228 717131099 /nfs/dbraw/zinc/13/10/99/717131099.db2.gz YZNJXOGGBQUGNF-PRWFHZCQSA-N 1 0 156.249 0.606 1 5 ACBFRO C[C@H]1[C@H](O)C2CC[N+]1(C)CC2 64277728 717132362 /nfs/dbraw/zinc/13/23/62/717132362.db2.gz YZNJXOGGBQUGNF-FMLYDFSMSA-N 1 0 156.249 0.606 1 5 ACBFRO C[C@H]1[C@@H](O)C2CC[N+]1(C)CC2 64277729 717132511 /nfs/dbraw/zinc/13/25/11/717132511.db2.gz YZNJXOGGBQUGNF-QGVKSAJWSA-N 1 0 156.249 0.606 1 5 ACBFRO C[C@@H]1[C@H](O)C2CC[N+]1(C)CC2 64277727 717132730 /nfs/dbraw/zinc/13/27/30/717132730.db2.gz YZNJXOGGBQUGNF-RJQCTPFPSA-N 1 0 156.249 0.606 1 5 ACBFRO COC1=NO[C@@]2(C1)C[N+]1(C)CC[C@H]2C1 73162973 717134143 /nfs/dbraw/zinc/13/41/43/717134143.db2.gz YXZQSCYOKURGKK-KWHPKRGUSA-N 1 0 197.258 0.586 1 5 ACBFRO CC[C@H]1COC[C@@H](C[N+](C)(C)C)O1 84690066 717135875 /nfs/dbraw/zinc/13/58/75/717135875.db2.gz NUPZIDZMIWEQNX-VHSXEESVSA-N 1 0 188.291 0.887 1 5 ACBFRO CC[C@@H]1COC[C@@H](C[N+](C)(C)C)O1 84652765 717136209 /nfs/dbraw/zinc/13/62/09/717136209.db2.gz NUPZIDZMIWEQNX-NXEZZACHSA-N 1 0 188.291 0.887 1 5 ACBFRO CN1C[C@H](C[N+](C)(C)C)OC1=O 96939004 717141612 /nfs/dbraw/zinc/14/16/12/717141612.db2.gz HPBPYAVNZRYWLD-SSDOTTSWSA-N 1 0 173.236 0.143 1 5 ACBFRO C[N+](C)(C)CCOCCF 115341354 717149656 /nfs/dbraw/zinc/14/96/56/717149656.db2.gz XUUGOSKUEDWDAS-UHFFFAOYSA-N 1 0 150.217 0.679 1 5 ACBFRO C[N+](C)(C)CCOCF 114742603 717149794 /nfs/dbraw/zinc/14/97/94/717149794.db2.gz TYUACEBEGBGGMO-UHFFFAOYSA-N 1 0 136.190 0.636 1 5 ACBFRO C[C@H](O)OCC[N+](C)(C)C 146282076 717152966 /nfs/dbraw/zinc/15/29/66/717152966.db2.gz VHHDCKTUBZMNKK-SSDOTTSWSA-N 1 0 148.226 0.048 1 5 ACBFRO CC[N+](C)(CC)[NH2+]CCC(=O)[O-] 169307003 717155423 /nfs/dbraw/zinc/15/54/23/717155423.db2.gz IQPYBQFYFVULAM-UHFFFAOYSA-O 1 0 175.252 0.452 1 5 ACBFRO COC1=NO[C@@]2(C1)C[N@+]1(C)CC[C@H]2C1 254121124 717169709 /nfs/dbraw/zinc/16/97/09/717169709.db2.gz YXZQSCYOKURGKK-PTOFAABTSA-N 1 0 197.258 0.586 1 5 ACBFRO COC1=NO[C@]2(C1)C[N@+]1(C)CC[C@H]2C1 254121118 717169879 /nfs/dbraw/zinc/16/98/79/717169879.db2.gz YXZQSCYOKURGKK-MKPLZMMCSA-N 1 0 197.258 0.586 1 5 ACBFRO C[C@@H]1OCCO[C@@H]1C[N+](C)(C)C 299820879 717180935 /nfs/dbraw/zinc/18/09/35/717180935.db2.gz IIKBMJYNDICPJR-DTWKUNHWSA-N 1 0 174.264 0.497 1 5 ACBFRO C[C@H]1OCCO[C@@H]1C[N+](C)(C)C 299836889 717181253 /nfs/dbraw/zinc/18/12/53/717181253.db2.gz IIKBMJYNDICPJR-RKDXNWHRSA-N 1 0 174.264 0.497 1 5 ACBFRO C[C@@]1(C[N+](C)(C)C)COCCO1 299837288 717181389 /nfs/dbraw/zinc/18/13/89/717181389.db2.gz JTOTZMSEMROHAG-SECBINFHSA-N 1 0 174.264 0.498 1 5 ACBFRO