smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+]([O-])=NCO 101158717 166070862 /nfs/dbraw/zinc/07/08/62/166070862.db2.gz BJNBRIBHKLJMAG-ONEGZZNKSA-N 0 3 90.082 -0.472 10 10 ABCEHN C[N-][N+](=O)CC[C@H]([NH3+])C(=O)[O-] 1536679 166072551 /nfs/dbraw/zinc/07/25/51/166072551.db2.gz KFZWEFIJHQUPCM-OWRQZNHBSA-N 0 3 161.161 -0.619 10 10 ABCEHN C[N+]([O-])=NCO 4658580 166072827 /nfs/dbraw/zinc/07/28/27/166072827.db2.gz BJNBRIBHKLJMAG-ARJAWSKDSA-N 0 3 90.082 -0.472 10 10 biogenic,in-vitro ABCEHN CC(=O)NCC(=O)C=[N+]=[N-] 96297797 166270144 /nfs/dbraw/zinc/27/01/44/166270144.db2.gz FBXLFQUHXNMYII-UHFFFAOYSA-O 0 3 142.138 -0.998 10 10 ABCEHN NC(=O)CNCc1ccc(O)cc1O 21953632 169151682 /nfs/dbraw/zinc/15/16/82/169151682.db2.gz YNFDUMNDPFHNJC-UHFFFAOYSA-N 0 3 196.206 -0.327 10 10 ABCEHN NC(=O)C[C@@H]([NH3+])c1cccc(O)c1[O-] 44250410 169152568 /nfs/dbraw/zinc/15/25/68/169152568.db2.gz ICJJHKBMGUHULH-ZCFIWIBFSA-N 0 3 196.206 -0.027 10 10 ABCEHN NC(=O)C[C@@H]([NH3+])c1ccc(O)cc1[O-] 44250921 169152616 /nfs/dbraw/zinc/15/26/16/169152616.db2.gz KHEKEYNZUGMSRO-SSDOTTSWSA-N 0 3 196.206 -0.027 10 10 ABCEHN NC(=O)C[C@@H](N)c1ccc(O)c(O)c1 44250486 169153216 /nfs/dbraw/zinc/15/32/16/169153216.db2.gz ALUOXXNNWJETDU-ZCFIWIBFSA-N 0 3 196.206 -0.027 10 10 ABCEHN NC(=O)C[C@@H](N)c1cc(O)ccc1O 44250439 169153585 /nfs/dbraw/zinc/15/35/85/169153585.db2.gz UEZKDMBJRISSQH-SSDOTTSWSA-N 0 3 196.206 -0.027 10 10 ABCEHN NC(=O)C[C@H]([NH3+])c1cccc(O)c1[O-] 44250412 169155095 /nfs/dbraw/zinc/15/50/95/169155095.db2.gz ICJJHKBMGUHULH-LURJTMIESA-N 0 3 196.206 -0.027 10 10 ABCEHN NC(=O)C[C@H](N)c1cc(O)ccc1O 44250441 169155266 /nfs/dbraw/zinc/15/52/66/169155266.db2.gz UEZKDMBJRISSQH-ZETCQYMHSA-N 0 3 196.206 -0.027 10 10 ABCEHN NC(=O)C[C@H](N)c1ccc(O)c(O)c1 44250488 169155312 /nfs/dbraw/zinc/15/53/12/169155312.db2.gz ALUOXXNNWJETDU-LURJTMIESA-N 0 3 196.206 -0.027 10 10 ABCEHN NC(=O)C[C@H]([NH3+])c1ccc(O)cc1[O-] 44250923 169155368 /nfs/dbraw/zinc/15/53/68/169155368.db2.gz KHEKEYNZUGMSRO-ZETCQYMHSA-N 0 3 196.206 -0.027 10 10 ABCEHN NC(=O)[C@H](N)c1ccccc1O 13910307 169163039 /nfs/dbraw/zinc/16/30/39/169163039.db2.gz MLQIPBDMDZQRGN-SSDOTTSWSA-N 0 3 166.180 -0.123 10 10 ABCEHN NCC(=O)NCc1ccc(N)cc1 83340382 169174312 /nfs/dbraw/zinc/17/43/12/169174312.db2.gz GNZCQVGKIUWKJV-UHFFFAOYSA-N 0 3 179.223 -0.156 10 10 ABCEHN NCC(=O)NCc1cc(O)ccc1O 83342468 169174569 /nfs/dbraw/zinc/17/45/69/169174569.db2.gz SMZABHWUKDJYEZ-UHFFFAOYSA-N 0 3 196.206 -0.327 10 10 ABCEHN NCC(=O)NCc1cccc(O)c1O 83342467 169174788 /nfs/dbraw/zinc/17/47/88/169174788.db2.gz SEKQSGJINCALPX-UHFFFAOYSA-N 0 3 196.206 -0.327 10 10 ABCEHN NCC(=O)NCc1ccccc1O 83340473 169175131 /nfs/dbraw/zinc/17/51/31/169175131.db2.gz QZJJQVFCHHFEAK-UHFFFAOYSA-N 0 3 180.207 -0.033 10 10 ABCEHN NCC(=O)NCc1ccc(O)c(O)c1 83342466 169175417 /nfs/dbraw/zinc/17/54/17/169175417.db2.gz KBKQJXKDZJQNLM-UHFFFAOYSA-N 0 3 196.206 -0.327 10 10 ABCEHN [NH3+]CCNC(=O)c1cccc(O)c1[O-] 38284424 169189349 /nfs/dbraw/zinc/18/93/49/169189349.db2.gz KKQIDYHLFDAGKP-UHFFFAOYSA-N 0 3 196.206 -0.214 10 10 ABCEHN NC[C@@H]([NH3+])c1cc(CO)ccc1[O-] 72200177 169202672 /nfs/dbraw/zinc/20/26/72/169202672.db2.gz WBIAZGIVJUJDTI-MRVPVSSYSA-N 0 3 182.223 -0.157 10 10 ABCEHN NC(=O)c1ccc([O-])c([C@H](N)C[NH3+])c1 72200447 169203000 /nfs/dbraw/zinc/20/30/00/169203000.db2.gz OYSUBTGNVJUMEQ-SSDOTTSWSA-N 0 3 195.222 -0.550 10 10 ABCEHN NC[C@@H]([NH3+])c1cccc(CO)c1[O-] 72200179 169203196 /nfs/dbraw/zinc/20/31/96/169203196.db2.gz HERSGVOUESSYFM-MRVPVSSYSA-N 0 3 182.223 -0.157 10 10 ABCEHN NC[C@@H]([NH3+])c1c([O-])cc(O)cc1O 72200201 169203527 /nfs/dbraw/zinc/20/35/27/169203527.db2.gz DHUYYDYZRMJQRA-RXMQYKEDSA-N 0 3 184.195 -0.238 10 10 ABCEHN NC[C@H]([NH3+])c1cccc(CO)c1[O-] 72200180 169212862 /nfs/dbraw/zinc/21/28/62/169212862.db2.gz HERSGVOUESSYFM-QMMMGPOBSA-N 0 3 182.223 -0.157 10 10 ABCEHN NC(=O)c1ccc([O-])c([C@@H](N)C[NH3+])c1 72200448 169212993 /nfs/dbraw/zinc/21/29/93/169212993.db2.gz OYSUBTGNVJUMEQ-ZETCQYMHSA-N 0 3 195.222 -0.550 10 10 ABCEHN NC[C@H]([NH3+])c1c([O-])cc(O)cc1O 72200202 169213245 /nfs/dbraw/zinc/21/32/45/169213245.db2.gz DHUYYDYZRMJQRA-YFKPBYRVSA-N 0 3 184.195 -0.238 10 10 ABCEHN NC[C@H]([NH3+])c1cc(CO)ccc1[O-] 72200178 169213424 /nfs/dbraw/zinc/21/34/24/169213424.db2.gz WBIAZGIVJUJDTI-QMMMGPOBSA-N 0 3 182.223 -0.157 10 10 ABCEHN [NH3+]Cc1ccc([O-])c([C@H]([NH3+])C(=O)[O-])c1 72191119 169223211 /nfs/dbraw/zinc/22/32/11/169223211.db2.gz HMBSGJQUZOLKHZ-QMMMGPOBSA-N 0 3 196.206 -0.065 10 10 ABCEHN [NH3+][C@@H](CO)c1c([O-])cc(O)cc1O 72197509 169245581 /nfs/dbraw/zinc/24/55/81/169245581.db2.gz JEHJPXYEDHRSIK-YFKPBYRVSA-N 0 3 185.179 -0.205 10 10 ABCEHN [NH3+][C@@H](CO)c1ccc(O)c(O)c1[O-] 72197513 169245692 /nfs/dbraw/zinc/24/56/92/169245692.db2.gz PFDPXJWHQCVFJJ-YFKPBYRVSA-N 0 3 185.179 -0.205 10 10 ABCEHN [NH3+][C@@H](CO)c1cc(CO)ccc1[O-] 72197483 169245957 /nfs/dbraw/zinc/24/59/57/169245957.db2.gz IAMMMQGUECXGMY-QMMMGPOBSA-N 0 3 183.207 -0.123 10 10 ABCEHN [NH3+][C@@H](CO)c1cc(O)c(O)cc1[O-] 72197507 169246209 /nfs/dbraw/zinc/24/62/09/169246209.db2.gz YTIRTSQGPIOALK-YFKPBYRVSA-N 0 3 185.179 -0.205 10 10 ABCEHN N[C@@H](CO)c1cc(O)c(O)c(O)c1 72197511 169246371 /nfs/dbraw/zinc/24/63/71/169246371.db2.gz JTBIDZVTYGVPIJ-YFKPBYRVSA-N 0 3 185.179 -0.205 10 10 ABCEHN [NH3+][C@@H](CO)c1cccc(CO)c1[O-] 72197485 169246847 /nfs/dbraw/zinc/24/68/47/169246847.db2.gz RHAYSXJBAIGAOD-QMMMGPOBSA-N 0 3 183.207 -0.123 10 10 ABCEHN [NH3+][C@H](CO)c1c([O-])cc(O)cc1O 72197508 169266111 /nfs/dbraw/zinc/26/61/11/169266111.db2.gz JEHJPXYEDHRSIK-RXMQYKEDSA-N 0 3 185.179 -0.205 10 10 ABCEHN [NH3+][C@H](CO)c1cc(CO)ccc1[O-] 72197482 169266168 /nfs/dbraw/zinc/26/61/68/169266168.db2.gz IAMMMQGUECXGMY-MRVPVSSYSA-N 0 3 183.207 -0.123 10 10 ABCEHN N[C@H](CO)c1cc(O)c(O)c(O)c1 72197510 169266246 /nfs/dbraw/zinc/26/62/46/169266246.db2.gz JTBIDZVTYGVPIJ-RXMQYKEDSA-N 0 3 185.179 -0.205 10 10 ABCEHN [NH3+][C@H](CO)c1cc(O)c(O)cc1[O-] 72197506 169266375 /nfs/dbraw/zinc/26/63/75/169266375.db2.gz YTIRTSQGPIOALK-RXMQYKEDSA-N 0 3 185.179 -0.205 10 10 ABCEHN [NH3+][C@H](CO)c1ccc(O)c(O)c1[O-] 72197512 169266903 /nfs/dbraw/zinc/26/69/03/169266903.db2.gz PFDPXJWHQCVFJJ-RXMQYKEDSA-N 0 3 185.179 -0.205 10 10 ABCEHN [NH3+][C@H](CO)c1cccc(CO)c1[O-] 72197484 169267342 /nfs/dbraw/zinc/26/73/42/169267342.db2.gz RHAYSXJBAIGAOD-MRVPVSSYSA-N 0 3 183.207 -0.123 10 10 ABCEHN Nc1ccc(O)c(C(N)N)c1 39059485 169292795 /nfs/dbraw/zinc/29/27/95/169292795.db2.gz XPXORTCEDAWLJV-UHFFFAOYSA-N 0 3 153.185 -0.110 10 10 ABCEHN CC(=O)C(=O)[C@@H]1CCCN1 39069076 171072967 /nfs/dbraw/zinc/07/29/67/171072967.db2.gz HMKKVGWQCCEOQW-LURJTMIESA-N 0 3 141.170 -0.104 10 10 ABCEHN CC(=O)C(=O)[C@H]1CCCN1 39069090 171073172 /nfs/dbraw/zinc/07/31/72/171073172.db2.gz HMKKVGWQCCEOQW-ZCFIWIBFSA-N 0 3 141.170 -0.104 10 10 ABCEHN CC1(C)OC(=O)C(=[N+]=[N-])C(=O)O1 95862861 171139967 /nfs/dbraw/zinc/13/99/67/171139967.db2.gz 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574020553 /nfs/dbraw/zinc/02/05/53/574020553.db2.gz SHRWPMNEYIFPFL-VIFPVBQESA-N 0 3 199.206 -0.030 10 10 ABCEHN N#[N+]C=C([O-])[C@@H]1C[C@H]1C([O-])=C[N+]#N 32105329 534973816 /nfs/dbraw/zinc/97/38/16/534973816.db2.gz FAHLKJDNAIQZNM-RFZPGFLSSA-N 0 3 178.151 -0.638 10 10 ABCEHN N#[N+]C=C([O-])[C@H]1C[C@@H]1C([O-])=C[N+]#N 32105326 534975012 /nfs/dbraw/zinc/97/50/12/534975012.db2.gz FAHLKJDNAIQZNM-WHFBIAKZSA-N 0 3 178.151 -0.638 10 10 ABCEHN Cn1ccnc1C1=C[C@@H](O)CNC1 675076572 537792702 /nfs/dbraw/zinc/79/27/02/537792702.db2.gz DIAZNFGVQARIPJ-MRVPVSSYSA-N 0 3 179.223 -0.232 10 10 ABCEHN Cn1ccnc1C1=C[C@H](O)CNC1 675076573 537793294 /nfs/dbraw/zinc/79/32/94/537793294.db2.gz DIAZNFGVQARIPJ-QMMMGPOBSA-N 0 3 179.223 -0.232 10 10 ABCEHN [O-]c1ccccc1C[NH2+]C[C@@H](O)CO 83342673 537898512 /nfs/dbraw/zinc/89/85/12/537898512.db2.gz LXTUNEJJJHNFBD-SECBINFHSA-N 0 3 197.234 -0.165 10 10 ABCEHN CNC(=O)[C@@H](N)Cc1ccc(N)cc1 142455048 573273154 /nfs/dbraw/zinc/27/31/54/573273154.db2.gz 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/nfs/dbraw/zinc/68/72/42/572687242.db2.gz OVGAXASKUHHJIY-RKDXNWHRSA-N 0 3 198.222 -0.673 10 10 ABCEHN NCC(N)=NNCc1ccc(N)cc1 238600877 572862027 /nfs/dbraw/zinc/86/20/27/572862027.db2.gz TUUCNNXRGRNGRZ-UHFFFAOYSA-N 0 3 193.254 -0.201 10 10 ABCEHN N[C@@H](c1ccc(O)c(O)c1)[C@H](O)CO 713800339 572963693 /nfs/dbraw/zinc/96/36/93/572963693.db2.gz OCCWJTGUEQLMCK-BDAKNGLRSA-N 0 3 199.206 -0.549 10 10 ABCEHN N[C@H](c1ccc(O)c(O)c1)[C@@H](O)CO 713800341 572964244 /nfs/dbraw/zinc/96/42/44/572964244.db2.gz OCCWJTGUEQLMCK-DTWKUNHWSA-N 0 3 199.206 -0.549 10 10 ABCEHN N[C@H](c1ccc(O)c(O)c1)[C@H](O)CO 713800346 572964655 /nfs/dbraw/zinc/96/46/55/572964655.db2.gz OCCWJTGUEQLMCK-RKDXNWHRSA-N 0 3 199.206 -0.549 10 10 ABCEHN N[C@@H](c1ccc(O)c(O)c1)[C@@H](O)CO 713800345 572964938 /nfs/dbraw/zinc/96/49/38/572964938.db2.gz OCCWJTGUEQLMCK-IUCAKERBSA-N 0 3 199.206 -0.549 10 10 ABCEHN [NH3+][C@@H](c1cccc(O)c1[O-])[C@H](O)CO 713804688 572970911 /nfs/dbraw/zinc/97/09/11/572970911.db2.gz SJBULYXNJUDJDJ-SFYZADRCSA-N 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573110925 /nfs/dbraw/zinc/11/09/25/573110925.db2.gz SOTLQYTVQOMSNA-SECBINFHSA-N 0 3 198.222 -0.713 10 10 ABCEHN CN1C(=O)C2(CCCNC2)C(=O)N1C 238296690 573165168 /nfs/dbraw/zinc/16/51/68/573165168.db2.gz VLRPMMATCDLJAV-UHFFFAOYSA-N 0 3 197.238 -0.798 10 10 ABCEHN [NH3+][C@H](CO)c1c(O)ccc(O)c1[O-] 238562235 573889126 /nfs/dbraw/zinc/88/91/26/573889126.db2.gz KWTMKYDDKXJRDD-SCSAIBSYSA-N 0 3 185.179 -0.205 10 10 ABCEHN