smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CCO)Cc1cncnc1 218310432 583491740 /nfs/dbraw/zinc/49/17/40/583491740.db2.gz IIAUNBZGVHISEN-UHFFFAOYSA-N 1 0 167.212 -0.099 10 70 ABIERO C[C@H]1C[NH+]([SiH3])C[C@H](C)O1 584623869 490153798 /nfs/dbraw/zinc/15/37/98/490153798.db2.gz ZMZLYAVDMDKCMW-WDSKDSINSA-N 1 0 145.278 -0.624 10 70 ABIERO C[C@H]1C[N@H+]([SiH3])C[C@@H](C)O1 584623867 490153894 /nfs/dbraw/zinc/15/38/94/490153894.db2.gz ZMZLYAVDMDKCMW-OLQVQODUSA-N 1 0 145.278 -0.624 10 70 ABIERO C[C@@H]1C[NH+]([SiH3])C[C@@H](C)O1 584623868 490154122 /nfs/dbraw/zinc/15/41/22/490154122.db2.gz ZMZLYAVDMDKCMW-PHDIDXHHSA-N 1 0 145.278 -0.624 10 70 ABIERO C=C[SiH2]C(N(C)C)[NH+](C)C 216111917 166221933 /nfs/dbraw/zinc/22/19/33/166221933.db2.gz JMDFGGJQZUPENI-UHFFFAOYSA-N 1 0 158.321 -0.295 10 70 ABIERO COC(OC)[SiH2]CCC[NH3+] 201145168 168142783 /nfs/dbraw/zinc/14/27/83/168142783.db2.gz ROSGJZYJHLVCJU-UHFFFAOYSA-N 1 0 163.293 -0.501 10 70 ABIERO CCn1cnnc1CNC1=[NH+]CCN1 218000647 344408941 /nfs/dbraw/zinc/40/89/41/344408941.db2.gz VZVOMFNTNWEXQB-UHFFFAOYSA-N 1 0 194.242 -0.653 10 70 ABIERO CNC(=[NH2+])NCCn1ccnn1 159612066 344149412 /nfs/dbraw/zinc/14/94/12/344149412.db2.gz RJIPHABUHNGZHL-UHFFFAOYSA-N 1 0 168.204 -0.978 10 70 ABIERO CC(=[NH2+])NCCn1ccnn1 159613402 344149420 /nfs/dbraw/zinc/14/94/20/344149420.db2.gz WOYQMOVISKYTIA-UHFFFAOYSA-N 1 0 153.189 -0.135 10 70 ABIERO CNC(=[NH2+])NCc1cn(C)nc1C 160244171 344160351 /nfs/dbraw/zinc/16/03/51/344160351.db2.gz KGCLHPXWUBDAOW-UHFFFAOYSA-N 1 0 181.243 -0.028 10 70 ABIERO CNC(=[NH2+])N1CC[C@H](NC(C)=O)C1 160278431 344161383 /nfs/dbraw/zinc/16/13/83/344161383.db2.gz DVBROEMJOLAUOD-ZETCQYMHSA-N 1 0 184.243 -0.649 10 70 ABIERO CC(=O)N[C@@H]1CCN(C(N)=[NH2+])C1 160278034 344161429 /nfs/dbraw/zinc/16/14/29/344161429.db2.gz STWOATCTWWXFNT-ZCFIWIBFSA-N 1 0 170.216 -0.910 10 70 ABIERO CCNC(=[NH2+])N1CC[C@@H](NC(C)=O)C1 160276698 344161434 /nfs/dbraw/zinc/16/14/34/344161434.db2.gz QIEOVFMXOYQICT-MRVPVSSYSA-N 1 0 198.270 -0.259 10 70 ABIERO CCc1nn(C)cc1[C@@H]1CNC(=[NH2+])N1 160270886 344161479 /nfs/dbraw/zinc/16/14/79/344161479.db2.gz ACJKIURGYWOTIM-QMMMGPOBSA-N 1 0 193.254 -0.059 10 70 ABIERO CCNC(=[NH2+])N1CC[C@H](NC(C)=O)C1 160276543 344161582 /nfs/dbraw/zinc/16/15/82/344161582.db2.gz QIEOVFMXOYQICT-QMMMGPOBSA-N 1 0 198.270 -0.259 10 70 ABIERO CC(=O)NC1CCN(C(N)=[NH2+])CC1 160275953 344161560 /nfs/dbraw/zinc/16/15/60/344161560.db2.gz WARLABUXZOEQGF-UHFFFAOYSA-N 1 0 184.243 -0.520 10 70 ABIERO CNC(=[NH2+])N1CCC(NC(C)=O)CC1 160276083 344161579 /nfs/dbraw/zinc/16/15/79/344161579.db2.gz NLFOBUBJXWXYMZ-UHFFFAOYSA-N 1 0 198.270 -0.259 10 70 ABIERO CCc1nn(C)cc1[C@H]1CNC(=[NH2+])N1 160271000 344161656 /nfs/dbraw/zinc/16/16/56/344161656.db2.gz ACJKIURGYWOTIM-MRVPVSSYSA-N 1 0 193.254 -0.059 10 70 ABIERO CNC(=[NH2+])N1CC[C@@H](NC(C)=O)C1 160278291 344161673 /nfs/dbraw/zinc/16/16/73/344161673.db2.gz DVBROEMJOLAUOD-SSDOTTSWSA-N 1 0 184.243 -0.649 10 70 ABIERO CC(=O)N[C@H]1CCN(C(N)=[NH2+])C1 160278141 344161709 /nfs/dbraw/zinc/16/17/09/344161709.db2.gz STWOATCTWWXFNT-LURJTMIESA-N 1 0 170.216 -0.910 10 70 ABIERO NC1=NC(=O)[C@@]2(CC[N@@H+](C3CC3)C2)O1 160721756 344175316 /nfs/dbraw/zinc/17/53/16/344175316.db2.gz UUNUIGUHPSCSDD-VIFPVBQESA-N 1 0 195.222 -0.535 10 70 ABIERO C[C@@H]1C[C@]2(C[N@@H+]1C)OC(N)=NC2=O 160713904 344175469 /nfs/dbraw/zinc/17/54/69/344175469.db2.gz SFAJFQCRJUQZKU-SVGQVSJJSA-N 1 0 183.211 -0.679 10 70 ABIERO C[C@@H]1C[C@@]2(C[N@@H+]1C)OC(N)=NC2=O 160714141 344175498 /nfs/dbraw/zinc/17/54/98/344175498.db2.gz SFAJFQCRJUQZKU-XRGYYRRGSA-N 1 0 183.211 -0.679 10 70 ABIERO C[C@H]1C[C@@]2(C[N@@H+]1C)OC(N)=NC2=O 160714265 344175520 /nfs/dbraw/zinc/17/55/20/344175520.db2.gz SFAJFQCRJUQZKU-XNCJUZBTSA-N 1 0 183.211 -0.679 10 70 ABIERO NC1=NC(=O)[C@]2(CC[N@@H+](C3CC3)C2)O1 160721628 344175654 /nfs/dbraw/zinc/17/56/54/344175654.db2.gz UUNUIGUHPSCSDD-SECBINFHSA-N 1 0 195.222 -0.535 10 70 ABIERO C[C@H]1C[C@]2(C[N@@H+]1C)OC(N)=NC2=O 160714032 344175668 /nfs/dbraw/zinc/17/56/68/344175668.db2.gz SFAJFQCRJUQZKU-YLWLKBPMSA-N 1 0 183.211 -0.679 10 70 ABIERO C[N@@H+]1CCC[C@@]2(CC1)OC(N)=NC2=O 160758571 344177051 /nfs/dbraw/zinc/17/70/51/344177051.db2.gz JAKGNQIQGJJTCK-VIFPVBQESA-N 1 0 197.238 -0.288 10 70 ABIERO C[N@@H+]1CCC[C@]2(CC1)OC(N)=NC2=O 160758458 344177263 /nfs/dbraw/zinc/17/72/63/344177263.db2.gz JAKGNQIQGJJTCK-SECBINFHSA-N 1 0 197.238 -0.288 10 70 ABIERO Cn1ccc(CNC2=[NH+]CCN2)n1 160793092 344177441 /nfs/dbraw/zinc/17/74/41/344177441.db2.gz KFNUAAPJYWWTTE-UHFFFAOYSA-N 1 0 179.227 -0.531 10 70 ABIERO C[C@@H]1C[C@@]2(CC[N@@H+]1C)OC(N)=NC2=O 160784336 344177661 /nfs/dbraw/zinc/17/76/61/344177661.db2.gz HNWFRFJZQXGDAR-HZGVNTEJSA-N 1 0 197.238 -0.289 10 70 ABIERO CC(C)[N@@H+]1CC[C@]2(C1)OC(N)=NC2=O 160782206 344177722 /nfs/dbraw/zinc/17/77/22/344177722.db2.gz UOMFMJYKTHEYSU-SECBINFHSA-N 1 0 197.238 -0.289 10 70 ABIERO C[C@H]1C[C@@]2(CC[N@@H+]1C)OC(N)=NC2=O 160784446 344177792 /nfs/dbraw/zinc/17/77/92/344177792.db2.gz HNWFRFJZQXGDAR-IMTBSYHQSA-N 1 0 197.238 -0.289 10 70 ABIERO C[C@H]1C[C@]2(CC[N@@H+]1C)OC(N)=NC2=O 160784203 344177824 /nfs/dbraw/zinc/17/78/24/344177824.db2.gz HNWFRFJZQXGDAR-RCOVLWMOSA-N 1 0 197.238 -0.289 10 70 ABIERO C[C@@H]1C[C@]2(CC[N@@H+]1C)OC(N)=NC2=O 160784082 344177915 /nfs/dbraw/zinc/17/79/15/344177915.db2.gz HNWFRFJZQXGDAR-MUWHJKNJSA-N 1 0 197.238 -0.289 10 70 ABIERO CC(C)[N@@H+]1CC[C@@]2(C1)OC(N)=NC2=O 160782340 344177946 /nfs/dbraw/zinc/17/79/46/344177946.db2.gz UOMFMJYKTHEYSU-VIFPVBQESA-N 1 0 197.238 -0.289 10 70 ABIERO CCc1nn(C)cc1CNC(N)=[NH2+] 160922543 344180745 /nfs/dbraw/zinc/18/07/45/344180745.db2.gz MQCRBLYDWOLNKR-UHFFFAOYSA-N 1 0 181.243 -0.034 10 70 ABIERO C[NH+](C)CCCCNS(N)(=O)=O 161022489 344183374 /nfs/dbraw/zinc/18/33/74/344183374.db2.gz WBRYHXDAAJICAK-UHFFFAOYSA-N 1 0 195.288 -0.879 10 70 ABIERO NOCCOc1ccc(C(N)=[NH2+])nc1 217435159 344401648 /nfs/dbraw/zinc/40/16/48/344401648.db2.gz ZYXFLXVYBYCHPC-UHFFFAOYSA-N 1 0 196.210 -0.365 10 70 ABIERO CC(=[NH2+])NCc1ncn(C)n1 218733454 344415790 /nfs/dbraw/zinc/41/57/90/344415790.db2.gz GEDCPYBUWIUDGA-UHFFFAOYSA-N 1 0 153.189 -0.098 10 70 ABIERO C[C@@H](C1CCCCC1)[NH+]([SiH3])[SiH3] 584607138 346723298 /nfs/dbraw/zinc/72/32/98/346723298.db2.gz LXRQLOZDZBMZIV-ZETCQYMHSA-N 1 0 187.435 -0.182 10 70 ABIERO C[C@H](C1CCCCC1)[NH+]([SiH3])[SiH3] 584607137 346723372 /nfs/dbraw/zinc/72/33/72/346723372.db2.gz LXRQLOZDZBMZIV-SSDOTTSWSA-N 1 0 187.435 -0.182 10 70 ABIERO C[C@H]([NH+]([SiH3])[SiH3])C(C)(C)C 584607934 346723952 /nfs/dbraw/zinc/72/39/52/346723952.db2.gz UXBDSQLKOZBWGP-YFKPBYRVSA-N 1 0 161.397 -0.716 10 70 ABIERO C[C@@H]([NH+]([SiH3])[SiH3])C(C)(C)C 584607931 346723984 /nfs/dbraw/zinc/72/39/84/346723984.db2.gz UXBDSQLKOZBWGP-RXMQYKEDSA-N 1 0 161.397 -0.716 10 70 ABIERO CC(C)(c1ccccc1)[NH+]([SiH3])[SiH3] 584641901 346739344 /nfs/dbraw/zinc/73/93/44/346739344.db2.gz UKKXOTJKKNPNJJ-UHFFFAOYSA-N 1 0 195.414 -0.216 10 70 ABIERO CC(C)[N@H+](C)[SiH3] 584644619 346740016 /nfs/dbraw/zinc/74/00/16/346740016.db2.gz KPPTTWGEEOVYHM-UHFFFAOYSA-N 1 0 103.241 -0.393 10 70 ABIERO [SiH3][NH+]([SiH3])C1CCCCCC1 584644694 346740367 /nfs/dbraw/zinc/74/03/67/346740367.db2.gz UWJUSOJHTCLNQN-UHFFFAOYSA-N 1 0 173.408 -0.428 10 70 ABIERO CC[N@H+]([SiH3])C(C)C 584644690 346740545 /nfs/dbraw/zinc/74/05/45/346740545.db2.gz UJBPDQAANYZVHM-UHFFFAOYSA-N 1 0 117.268 -0.003 10 70 ABIERO CCC(C)(C)[NH+]([SiH3])[SiH3] 584644706 346740552 /nfs/dbraw/zinc/74/05/52/346740552.db2.gz WEYHWYPGMLAOHY-UHFFFAOYSA-N 1 0 147.370 -0.962 10 70 ABIERO Cc1ccc([C@H](C)[NH+]([SiH3])[SiH3])cc1 584651824 375555446 /nfs/dbraw/zinc/55/54/46/375555446.db2.gz VGOGVYXFTQVWRB-QMMMGPOBSA-N 1 0 195.414 -0.081 10 70 ABIERO Cc1ccc([C@@H](C)[NH+]([SiH3])[SiH3])cc1 584651823 375555547 /nfs/dbraw/zinc/55/55/47/375555547.db2.gz VGOGVYXFTQVWRB-MRVPVSSYSA-N 1 0 195.414 -0.081 10 70 ABIERO NC(=O)CCOCC[C@H]1CC[NH2+]C1 159460437 573337900 /nfs/dbraw/zinc/33/79/00/573337900.db2.gz CTGBEUODLYQGAH-MRVPVSSYSA-N 1 0 186.255 -0.122 10 70 ABIERO C[C@H](CO)[C@@H](C)NC(=O)C[NH+](C)C 160328977 538043834 /nfs/dbraw/zinc/04/38/34/538043834.db2.gz WIZSRMKMMLVGEX-HTQZYQBOSA-N 1 0 188.271 -0.319 10 70 ABIERO C[C@@H](CO)[C@@H](C)NC(=O)C[NH+](C)C 160328861 538045753 /nfs/dbraw/zinc/04/57/53/538045753.db2.gz WIZSRMKMMLVGEX-JGVFFNPUSA-N 1 0 188.271 -0.319 10 70 ABIERO C[C@H](CO)[C@H](C)NC(=O)C[NH+](C)C 160329236 538045999 /nfs/dbraw/zinc/04/59/99/538045999.db2.gz WIZSRMKMMLVGEX-SFYZADRCSA-N 1 0 188.271 -0.319 10 70 ABIERO C[C@H](NC(=O)C[NH+](C)C)[C@@H](C)CO 160329106 538046577 /nfs/dbraw/zinc/04/65/77/538046577.db2.gz WIZSRMKMMLVGEX-YUMQZZPRSA-N 1 0 188.271 -0.319 10 70 ABIERO C[C@@H](CO)C[N@@H+]1CC[C@H](CO)C1 160956684 538052138 /nfs/dbraw/zinc/05/21/38/538052138.db2.gz DYTHQFQLAOVNNE-BDAKNGLRSA-N 1 0 173.256 -0.071 10 70 ABIERO COCC[N@H+](CCO)C[C@H](C)CO 160939211 538052330 /nfs/dbraw/zinc/05/23/30/538052330.db2.gz MCLACDBHFLLUFF-VIFPVBQESA-N 1 0 191.271 -0.445 10 70 ABIERO CC[N@H+](CCO)C[C@@H](C)CO 160942174 538054603 /nfs/dbraw/zinc/05/46/03/538054603.db2.gz GYEPKHJQBRCVAD-MRVPVSSYSA-N 1 0 161.245 -0.071 10 70 ABIERO C[C@@H](CO)C[N@@H+]1CCO[C@H](CO)C1 160965367 538054705 /nfs/dbraw/zinc/05/47/05/538054705.db2.gz WPSBAJKMMMYIBQ-BDAKNGLRSA-N 1 0 189.255 -0.692 10 70 ABIERO C[C@H](CO)C[N@@H+]1CC[C@H](CO)C1 160956593 538055158 /nfs/dbraw/zinc/05/51/58/538055158.db2.gz DYTHQFQLAOVNNE-IUCAKERBSA-N 1 0 173.256 -0.071 10 70 ABIERO CC[N@H+](CCO)C[C@H](C)CO 160942313 538055171 /nfs/dbraw/zinc/05/51/71/538055171.db2.gz GYEPKHJQBRCVAD-QMMMGPOBSA-N 1 0 161.245 -0.071 10 70 ABIERO C[C@H](CO)C[N@@H+]1CCO[C@H](CO)C1 160965248 538055457 /nfs/dbraw/zinc/05/54/57/538055457.db2.gz WPSBAJKMMMYIBQ-IUCAKERBSA-N 1 0 189.255 -0.692 10 70 ABIERO COCC[N@H+](CCO)C[C@@H](C)CO 160939339 538056534 /nfs/dbraw/zinc/05/65/34/538056534.db2.gz MCLACDBHFLLUFF-SECBINFHSA-N 1 0 191.271 -0.445 10 70 ABIERO COCC[N@H+](CCO)[C@@H]1CCOC1 161348245 538058773 /nfs/dbraw/zinc/05/87/73/538058773.db2.gz RRLYTMKJMWZHLJ-SECBINFHSA-N 1 0 189.255 -0.284 10 70 ABIERO COCC[N@H+](CCO)[C@H]1CCOC1 161348364 538060769 /nfs/dbraw/zinc/06/07/69/538060769.db2.gz RRLYTMKJMWZHLJ-VIFPVBQESA-N 1 0 189.255 -0.284 10 70 ABIERO CCS(=O)(=O)C[C@@H](C)NCC[NH3+] 217327316 572079257 /nfs/dbraw/zinc/07/92/57/572079257.db2.gz KAOALLJKUZBDFL-SSDOTTSWSA-N 1 0 194.300 -0.642 10 70 ABIERO CCN(C)C(=O)CNC1CC[NH2+]CC1 217397339 573241533 /nfs/dbraw/zinc/24/15/33/573241533.db2.gz FZKIVGXZXLZGOI-UHFFFAOYSA-N 1 0 199.298 -0.194 10 70 ABIERO C[C@H](OCC[C@@H]1CC[NH2+]C1)C(N)=O 159460579 573338916 /nfs/dbraw/zinc/33/89/16/573338916.db2.gz ZGVDLMLRYCSBLL-YUMQZZPRSA-N 1 0 186.255 -0.124 10 70 ABIERO NC(=O)COCC[C@@H]1CC[NH2+]C1 159477730 573407853 /nfs/dbraw/zinc/40/78/53/573407853.db2.gz UTLOSZUNONLLHB-ZETCQYMHSA-N 1 0 172.228 -0.512 10 70 ABIERO CC(C)OCC[N@H+](C)C[C@@H](O)CO 216743941 572002560 /nfs/dbraw/zinc/00/25/60/572002560.db2.gz XETMRXFQATYECO-SECBINFHSA-N 1 0 191.271 -0.304 10 70 ABIERO C[NH2+]C1CN(CCOC)C1 217833894 573122357 /nfs/dbraw/zinc/12/23/57/573122357.db2.gz WTGMAGZZXZACDL-UHFFFAOYSA-N 1 0 144.218 -0.464 10 70 ABIERO NC(=O)CCOCC[C@@H]1CC[NH2+]C1 159460289 573336704 /nfs/dbraw/zinc/33/67/04/573336704.db2.gz CTGBEUODLYQGAH-QMMMGPOBSA-N 1 0 186.255 -0.122 10 70 ABIERO NC(=O)COCC[C@H]1CC[NH2+]C1 159477856 573410288 /nfs/dbraw/zinc/41/02/88/573410288.db2.gz UTLOSZUNONLLHB-SSDOTTSWSA-N 1 0 172.228 -0.512 10 70 ABIERO CC[C@@H]1C[NH2+]C[C@@H]1N(C)CCO 161005165 573627074 /nfs/dbraw/zinc/62/70/74/573627074.db2.gz VZBQHJWTPFPCHJ-BDAKNGLRSA-N 1 0 172.272 -0.092 10 70 ABIERO CC[C@H]1C[NH2+]C[C@@H]1N(C)CCO 161005286 573630031 /nfs/dbraw/zinc/63/00/31/573630031.db2.gz VZBQHJWTPFPCHJ-IUCAKERBSA-N 1 0 172.272 -0.092 10 70 ABIERO CC(C)(C)NS(=O)(=O)NCC[NH3+] 160132554 571720138 /nfs/dbraw/zinc/72/01/38/571720138.db2.gz MTECGXGBKLZZIN-UHFFFAOYSA-N 1 0 195.288 -0.832 10 70 ABIERO CN(C)C(=O)NCC[NH2+]CCCO 160940759 571871465 /nfs/dbraw/zinc/87/14/65/571871465.db2.gz VMFXIESBIJFONP-UHFFFAOYSA-N 1 0 189.259 -0.770 10 70 ABIERO CC(C)OCC[N@H+](C)C[C@H](O)CO 216743896 572001975 /nfs/dbraw/zinc/00/19/75/572001975.db2.gz XETMRXFQATYECO-VIFPVBQESA-N 1 0 191.271 -0.304 10 70 ABIERO CCS(=O)(=O)C[C@H](C)NCC[NH3+] 217327317 572079775 /nfs/dbraw/zinc/07/97/75/572079775.db2.gz KAOALLJKUZBDFL-ZETCQYMHSA-N 1 0 194.300 -0.642 10 70 ABIERO C[C@@H](OCC[C@@H]1CC[NH2+]C1)C(N)=O 159460714 573335744 /nfs/dbraw/zinc/33/57/44/573335744.db2.gz ZGVDLMLRYCSBLL-SFYZADRCSA-N 1 0 186.255 -0.124 10 70 ABIERO C[C@H](OCC[C@H]1CC[NH2+]C1)C(N)=O 159460820 573337288 /nfs/dbraw/zinc/33/72/88/573337288.db2.gz ZGVDLMLRYCSBLL-JGVFFNPUSA-N 1 0 186.255 -0.124 10 70 ABIERO C[C@@H](OCC[C@H]1CC[NH2+]C1)C(N)=O 159460981 573338469 /nfs/dbraw/zinc/33/84/69/573338469.db2.gz ZGVDLMLRYCSBLL-HTQZYQBOSA-N 1 0 186.255 -0.124 10 70 ABIERO CNC(=O)COCC[C@H]1CC[NH2+]C1 159459586 573339302 /nfs/dbraw/zinc/33/93/02/573339302.db2.gz XYBQXOIMNSIMAH-MRVPVSSYSA-N 1 0 186.255 -0.251 10 70 ABIERO CC[C@H]1C[NH2+]C[C@H]1N(C)CCO 161005536 573626094 /nfs/dbraw/zinc/62/60/94/573626094.db2.gz VZBQHJWTPFPCHJ-DTWKUNHWSA-N 1 0 172.272 -0.092 10 70 ABIERO CC[C@@H]1C[NH2+]C[C@H]1N(C)CCO 161005409 573630848 /nfs/dbraw/zinc/63/08/48/573630848.db2.gz VZBQHJWTPFPCHJ-RKDXNWHRSA-N 1 0 172.272 -0.092 10 70 ABIERO C[C@H]([NH3+])/C=C\S(N)(=O)=O 216648893 573981648 /nfs/dbraw/zinc/98/16/48/573981648.db2.gz XXXUVAAJPUZLCE-SWOZAWMQSA-N 1 0 150.203 -0.864 10 70 ABIERO CO[C@@H](C)C(=O)NCCC[NH3+] 160916856 486978395 /nfs/dbraw/zinc/97/83/95/486978395.db2.gz MEJJRSSIDXYUJU-LURJTMIESA-N 1 0 160.217 -0.514 10 70 ABIERO CO[C@@H](C)C(=O)NCC[C@@H](C)[NH3+] 160926945 486978826 /nfs/dbraw/zinc/97/88/26/486978826.db2.gz WHJFFKIVDVZXPX-RQJHMYQMSA-N 1 0 174.244 -0.125 10 70 ABIERO CO[C@H](C)C(=O)NCC[C@@H](C)[NH3+] 160926727 486979076 /nfs/dbraw/zinc/97/90/76/486979076.db2.gz WHJFFKIVDVZXPX-RNFRBKRXSA-N 1 0 174.244 -0.125 10 70 ABIERO CO[C@H](C)C(=O)NCCC[NH3+] 160917012 486979127 /nfs/dbraw/zinc/97/91/27/486979127.db2.gz MEJJRSSIDXYUJU-ZCFIWIBFSA-N 1 0 160.217 -0.514 10 70 ABIERO CCC[C@H](O)CNC(=O)[C@@H](C)[NH2+]C 217962635 487028752 /nfs/dbraw/zinc/02/87/52/487028752.db2.gz OBEUYQHGCMGWLH-SFYZADRCSA-N 1 0 188.271 -0.129 10 70 ABIERO CCC[C@@H](O)CNC(=O)[C@@H](C)[NH2+]C 217962542 487028983 /nfs/dbraw/zinc/02/89/83/487028983.db2.gz OBEUYQHGCMGWLH-HTQZYQBOSA-N 1 0 188.271 -0.129 10 70 ABIERO