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]1C[N@H+](CCn2cnnn2)C[C@H]1[NH3+] 712578285 571842994 /nfs/dbraw/zinc/84/29/94/571842994.db2.gz ZVKCHIXIROFGKX-HTQZYQBOSA-N 2 2 196.258 -1.048 20 0 AAADLP C[C@@H]1C[N@@H+](CCn2cnnn2)C[C@H]1[NH3+] 712578285 571842999 /nfs/dbraw/zinc/84/29/99/571842999.db2.gz ZVKCHIXIROFGKX-HTQZYQBOSA-N 2 2 196.258 -1.048 20 0 AAADLP OCC(CO)[NH2+]Cc1c[nH+]c[nH]1 83693137 572376425 /nfs/dbraw/zinc/37/64/25/572376425.db2.gz FBRFWBRTKSXCDQ-UHFFFAOYSA-N 2 2 171.200 -1.148 20 0 AAADLP COCCNC(=O)C[NH2+]CC[NH3+] 88302070 572396413 /nfs/dbraw/zinc/39/64/13/572396413.db2.gz NLVZUUQYYORGKY-UHFFFAOYSA-N 2 2 175.232 -1.703 20 0 AAADLP C[C@@H](C(N)=O)[N@H+](C)C[C@H](O)C[NH3+] 308078048 572624011 /nfs/dbraw/zinc/62/40/11/572624011.db2.gz GXCOTJZPBNKMFJ-NTSWFWBYSA-N 2 2 175.232 -1.888 20 0 AAADLP C[C@@H](C(N)=O)[N@@H+](C)C[C@H](O)C[NH3+] 308078048 572624014 /nfs/dbraw/zinc/62/40/14/572624014.db2.gz GXCOTJZPBNKMFJ-NTSWFWBYSA-N 2 2 175.232 -1.888 20 0 AAADLP C[C@@H](C(N)=O)[N@H+](C)C[C@@H](O)C[NH3+] 308078059 572625183 /nfs/dbraw/zinc/62/51/83/572625183.db2.gz GXCOTJZPBNKMFJ-WDSKDSINSA-N 2 2 175.232 -1.888 20 0 AAADLP C[C@@H](C(N)=O)[N@@H+](C)C[C@@H](O)C[NH3+] 308078059 572625184 /nfs/dbraw/zinc/62/51/84/572625184.db2.gz GXCOTJZPBNKMFJ-WDSKDSINSA-N 2 2 175.232 -1.888 20 0 AAADLP C[C@H](C(N)=O)[N@H+](C)C[C@@H](O)C[NH3+] 308078055 572626445 /nfs/dbraw/zinc/62/64/45/572626445.db2.gz GXCOTJZPBNKMFJ-RITPCOANSA-N 2 2 175.232 -1.888 20 0 AAADLP C[C@H](C(N)=O)[N@@H+](C)C[C@@H](O)C[NH3+] 308078055 572626447 /nfs/dbraw/zinc/62/64/47/572626447.db2.gz GXCOTJZPBNKMFJ-RITPCOANSA-N 2 2 175.232 -1.888 20 0 AAADLP CN(C)C(=O)C[NH2+]CC[NH3+] 50523044 572906528 /nfs/dbraw/zinc/90/65/28/572906528.db2.gz IUUPFINUVFCYRK-UHFFFAOYSA-N 2 2 145.206 -1.377 20 0 AAADLP CCNC(=O)C[NH2+]CC[NH3+] 50523041 572906918 /nfs/dbraw/zinc/90/69/18/572906918.db2.gz RFMIDPQGHDTYPG-UHFFFAOYSA-N 2 2 145.206 -1.329 20 0 AAADLP CNC(=O)C[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 88287623 573114305 /nfs/dbraw/zinc/11/43/05/573114305.db2.gz RDRQTGHXMDYGRT-OCAPTIKFSA-N 2 2 183.255 -1.116 20 0 AAADLP CNC(=O)C[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 88287623 573114313 /nfs/dbraw/zinc/11/43/13/573114313.db2.gz RDRQTGHXMDYGRT-OCAPTIKFSA-N 2 2 183.255 -1.116 20 0 AAADLP NC(=O)C[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 88288123 573114655 /nfs/dbraw/zinc/11/46/55/573114655.db2.gz GFTFBCKHSTZZQE-KNVOCYPGSA-N 2 2 169.228 -1.377 20 0 AAADLP NC(=O)C[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 88288123 573114659 /nfs/dbraw/zinc/11/46/59/573114659.db2.gz GFTFBCKHSTZZQE-KNVOCYPGSA-N 2 2 169.228 -1.377 20 0 AAADLP CNC(=O)C[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 88287626 573116153 /nfs/dbraw/zinc/11/61/53/573116153.db2.gz RDRQTGHXMDYGRT-HTQZYQBOSA-N 2 2 183.255 -1.116 20 0 AAADLP CNC(=O)C[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 88287628 573117352 /nfs/dbraw/zinc/11/73/52/573117352.db2.gz RDRQTGHXMDYGRT-YUMQZZPRSA-N 2 2 183.255 -1.116 20 0 AAADLP COC[C@H](C)NC(=O)C[NH2+]CC[NH3+] 50523757 573447678 /nfs/dbraw/zinc/44/76/78/573447678.db2.gz XLTCPGXRDFFOPT-ZETCQYMHSA-N 2 2 189.259 -1.314 20 0 AAADLP COCCCNC(=O)C[NH2+]CC[NH3+] 50523734 573449270 /nfs/dbraw/zinc/44/92/70/573449270.db2.gz UFKAZTYBYLJBBV-UHFFFAOYSA-N 2 2 189.259 -1.313 20 0 AAADLP [NH3+]CC[NH2+]CC(=O)NC1CC1 50523045 573450238 /nfs/dbraw/zinc/45/02/38/573450238.db2.gz UDUAYYCPSDWMBV-UHFFFAOYSA-N 2 2 157.217 -1.187 20 0 AAADLP C[NH2+][C@@H]1C[NH2+]C[C@H]1O 78737926 573597700 /nfs/dbraw/zinc/59/77/00/573597700.db2.gz VVBMVJAZPUCDRH-RFZPGFLSSA-N 2 2 116.164 -1.462 20 0 AAADLP [NH3+]CC(=O)NCc1c[nH]c[nH+]1 84081116 573763451 /nfs/dbraw/zinc/76/34/51/573763451.db2.gz ISJPOMWOSMOPSS-UHFFFAOYSA-N 2 2 154.173 -1.015 20 0 AAADLP COC[C@H](O)C[N@H+](C)CC[NH3+] 42499263 573960408 /nfs/dbraw/zinc/96/04/08/573960408.db2.gz FKIIYECPVURWQT-SSDOTTSWSA-N 2 2 162.233 -1.116 20 0 AAADLP COC[C@H](O)C[N@@H+](C)CC[NH3+] 42499263 573960413 /nfs/dbraw/zinc/96/04/13/573960413.db2.gz FKIIYECPVURWQT-SSDOTTSWSA-N 2 2 162.233 -1.116 20 0 AAADLP C[N@H+](CCC[NH3+])CC(N)=O 19834731 486713584 /nfs/dbraw/zinc/71/35/84/486713584.db2.gz TZWGBIDNEBDFSQ-UHFFFAOYSA-N 2 2 145.206 -1.248 20 0 AAADLP C[N@@H+](CCC[NH3+])CC(N)=O 19834731 486713590 /nfs/dbraw/zinc/71/35/90/486713590.db2.gz TZWGBIDNEBDFSQ-UHFFFAOYSA-N 2 2 145.206 -1.248 20 0 AAADLP CC[N@H+](CC[NH3+])C[C@@H](O)CO 121988365 486929496 /nfs/dbraw/zinc/92/94/96/486929496.db2.gz PKNVOYFVVLLGHH-SSDOTTSWSA-N 2 2 162.233 -1.380 20 0 AAADLP CC[N@@H+](CC[NH3+])C[C@@H](O)CO 121988365 486929499 /nfs/dbraw/zinc/92/94/99/486929499.db2.gz PKNVOYFVVLLGHH-SSDOTTSWSA-N 2 2 162.233 -1.380 20 0 AAADLP CC[N@H+](CC[NH3+])C[C@H](O)CO 121988117 486929781 /nfs/dbraw/zinc/92/97/81/486929781.db2.gz PKNVOYFVVLLGHH-ZETCQYMHSA-N 2 2 162.233 -1.380 20 0 AAADLP CC[N@@H+](CC[NH3+])C[C@H](O)CO 121988117 486929785 /nfs/dbraw/zinc/92/97/85/486929785.db2.gz PKNVOYFVVLLGHH-ZETCQYMHSA-N 2 2 162.233 -1.380 20 0 AAADLP [NH3+]CCOCC[N@@H+]1CCNC(=O)C1 236174397 487107106 /nfs/dbraw/zinc/10/71/06/487107106.db2.gz VOUHFJLWTLWAJO-UHFFFAOYSA-N 2 2 187.243 -1.607 20 0 AAADLP [NH3+]CCOCC[N@H+]1CCNC(=O)C1 236174397 487107108 /nfs/dbraw/zinc/10/71/08/487107108.db2.gz VOUHFJLWTLWAJO-UHFFFAOYSA-N 2 2 187.243 -1.607 20 0 AAADLP OCC(CO)[NH2+]CCn1cc[nH+]c1 386515217 487256389 /nfs/dbraw/zinc/25/63/89/487256389.db2.gz CPOVOEJDCDWCES-UHFFFAOYSA-N 2 2 185.227 -1.174 20 0 AAADLP NOCCC[NH2+][C@H]1C[NH2+]CCOC1 902415411 582603792 /nfs/dbraw/zinc/60/37/92/582603792.db2.gz NMCJYSOSVKLLEL-QMMMGPOBSA-N 2 2 189.259 -1.155 20 0 AAADLP NOCCC[NH2+][C@@H]1C[NH2+]CCOC1 902415410 582603841 /nfs/dbraw/zinc/60/38/41/582603841.db2.gz NMCJYSOSVKLLEL-MRVPVSSYSA-N 2 2 189.259 -1.155 20 0 AAADLP C[C@H](O)C[NH2+]CC[N@H+](C)CCO 905491579 582650050 /nfs/dbraw/zinc/65/00/50/582650050.db2.gz WVKXXNASGBVKRF-QMMMGPOBSA-N 2 2 176.260 -1.119 20 0 AAADLP C[C@H](O)C[NH2+]CC[N@@H+](C)CCO 905491579 582650051 /nfs/dbraw/zinc/65/00/51/582650051.db2.gz WVKXXNASGBVKRF-QMMMGPOBSA-N 2 2 176.260 -1.119 20 0 AAADLP C[C@@H](O)C[NH2+]CC[N@H+](C)CCO 905491578 582650724 /nfs/dbraw/zinc/65/07/24/582650724.db2.gz WVKXXNASGBVKRF-MRVPVSSYSA-N 2 2 176.260 -1.119 20 0 AAADLP C[C@@H](O)C[NH2+]CC[N@@H+](C)CCO 905491578 582650725 /nfs/dbraw/zinc/65/07/25/582650725.db2.gz WVKXXNASGBVKRF-MRVPVSSYSA-N 2 2 176.260 -1.119 20 0 AAADLP C[C@@H](O)C[N@H+](CC[NH3+])CCO 218813126 697685143 /nfs/dbraw/zinc/68/51/43/697685143.db2.gz LGAVZSDGTHBNKW-SSDOTTSWSA-N 2 2 162.233 -1.380 20 0 AAADLP C[C@@H](O)C[N@@H+](CC[NH3+])CCO 218813126 697685146 /nfs/dbraw/zinc/68/51/46/697685146.db2.gz LGAVZSDGTHBNKW-SSDOTTSWSA-N 2 2 162.233 -1.380 20 0 AAADLP C[C@H](O)C[N@H+](CC[NH3+])CCO 218813059 697685195 /nfs/dbraw/zinc/68/51/95/697685195.db2.gz LGAVZSDGTHBNKW-ZETCQYMHSA-N 2 2 162.233 -1.380 20 0 AAADLP C[C@H](O)C[N@@H+](CC[NH3+])CCO 218813059 697685197 /nfs/dbraw/zinc/68/51/97/697685197.db2.gz LGAVZSDGTHBNKW-ZETCQYMHSA-N 2 2 162.233 -1.380 20 0 AAADLP COC[C@@H](C)NC(=O)C[NH2+]CC[NH3+] 50523759 168181321 /nfs/dbraw/zinc/18/13/21/168181321.db2.gz XLTCPGXRDFFOPT-SSDOTTSWSA-N 2 2 189.259 -1.314 20 0 AAADLP COC[C@H]([NH3+])C(=O)NCc1[nH]cc[nH+]1 83342893 168189171 /nfs/dbraw/zinc/18/91/71/168189171.db2.gz UNIALVPDENGDFK-LURJTMIESA-N 2 2 198.226 -1.000 20 0 AAADLP [NH3+]CC[NH2+][C@@H]1COC[C@H]1O 50523666 169190619 /nfs/dbraw/zinc/19/06/19/169190619.db2.gz WMRFDSGFMULQCB-PHDIDXHHSA-N 2 2 146.190 -1.706 20 0 AAADLP [NH3+]C[C@@H]1C[N@H+](CCO)CCO1 41162230 169209872 /nfs/dbraw/zinc/20/98/72/169209872.db2.gz TZKCMJDOGQXDEZ-SSDOTTSWSA-N 2 2 160.217 -1.362 20 0 AAADLP [NH3+]C[C@@H]1C[N@@H+](CCO)CCO1 41162230 169209873 /nfs/dbraw/zinc/20/98/73/169209873.db2.gz TZKCMJDOGQXDEZ-SSDOTTSWSA-N 2 2 160.217 -1.362 20 0 AAADLP N[C@@H]1C[NH2+]C[C@H]1[NH3+] 39118123 169256547 /nfs/dbraw/zinc/25/65/47/169256547.db2.gz WCOQAGPRGRKKLM-QWWZWVQMSA-N 2 2 101.153 -1.756 20 0 in-vitro AAADLP [NH3+]C[C@H]1C[N@H+](CCO)CCO1 41162231 169217123 /nfs/dbraw/zinc/21/71/23/169217123.db2.gz TZKCMJDOGQXDEZ-ZETCQYMHSA-N 2 2 160.217 -1.362 20 0 AAADLP [NH3+]C[C@H]1C[N@@H+](CCO)CCO1 41162231 169217125 /nfs/dbraw/zinc/21/71/25/169217125.db2.gz TZKCMJDOGQXDEZ-ZETCQYMHSA-N 2 2 160.217 -1.362 20 0 AAADLP C[N@H+](CCC[NH3+])CC(=O)NC(N)=O 19834722 343062148 /nfs/dbraw/zinc/06/21/48/343062148.db2.gz JNWGXWNTKQGOIU-UHFFFAOYSA-N 2 2 188.231 -1.538 20 0 AAADLP C[N@@H+](CCC[NH3+])CC(=O)NC(N)=O 19834722 343062150 /nfs/dbraw/zinc/06/21/50/343062150.db2.gz JNWGXWNTKQGOIU-UHFFFAOYSA-N 2 2 188.231 -1.538 20 0 AAADLP CN(CC[NH3+])CC[N@H+](C)CC[NH3+] 34479412 343120074 /nfs/dbraw/zinc/12/00/74/343120074.db2.gz DPXZYPCARKJGQV-UHFFFAOYSA-N 3 2 174.292 -1.233 20 0 AAADLP CN(CC[NH3+])CC[N@@H+](C)CC[NH3+] 34479412 343120075 /nfs/dbraw/zinc/12/00/75/343120075.db2.gz DPXZYPCARKJGQV-UHFFFAOYSA-N 3 2 174.292 -1.233 20 0 AAADLP C[C@]([NH3+])(O)C[NH3+] 68577581 343411854 /nfs/dbraw/zinc/41/18/54/343411854.db2.gz IGMXCAJKKAOULS-VKHMYHEASA-N 2 2 90.126 -1.388 20 0 AAADLP Cn1cc[nH+]c1CNC(=O)C[NH3+] 70854771 343538035 /nfs/dbraw/zinc/53/80/35/343538035.db2.gz YDKVXAONMJNHRB-UHFFFAOYSA-N 2 2 168.200 -1.005 20 0 AAADLP C[N@H+](CC(N)=O)C1CC([NH3+])C1 87653208 343662650 /nfs/dbraw/zinc/66/26/50/343662650.db2.gz KWXYSXDDFYPMTN-UHFFFAOYSA-N 2 2 157.217 -1.107 20 0 AAADLP C[N@@H+](CC(N)=O)C1CC([NH3+])C1 87653208 343662651 /nfs/dbraw/zinc/66/26/51/343662651.db2.gz KWXYSXDDFYPMTN-UHFFFAOYSA-N 2 2 157.217 -1.107 20 0 AAADLP C[C@@H]1C[N@@H+]([C@@H]2C[NH2+]C[C@H]2O)C[C@H]1O 307465176 346056991 /nfs/dbraw/zinc/05/69/91/346056991.db2.gz CXIKLTMHQNQUFN-FNCVBFRFSA-N 2 2 186.255 -1.368 20 0 AAADLP C[C@@H]1C[N@H+]([C@@H]2C[NH2+]C[C@H]2O)C[C@H]1O 307465176 346056994 /nfs/dbraw/zinc/05/69/94/346056994.db2.gz CXIKLTMHQNQUFN-FNCVBFRFSA-N 2 2 186.255 -1.368 20 0 AAADLP C[C@@H]1C[N@@H+]([C@@H]2C[NH2+]C[C@H]2O)C[C@@H]1O 307465172 346057282 /nfs/dbraw/zinc/05/72/82/346057282.db2.gz CXIKLTMHQNQUFN-BGZDPUMWSA-N 2 2 186.255 -1.368 20 0 AAADLP C[C@@H]1C[N@H+]([C@@H]2C[NH2+]C[C@H]2O)C[C@@H]1O 307465172 346057283 /nfs/dbraw/zinc/05/72/83/346057283.db2.gz CXIKLTMHQNQUFN-BGZDPUMWSA-N 2 2 186.255 -1.368 20 0 AAADLP CN1C(=O)[C@@H]2C[N@@H+](CC[NH3+])C[C@@H]2C1=O 409432510 346694210 /nfs/dbraw/zinc/69/42/10/346694210.db2.gz VWQHWAJRSXPHQL-KNVOCYPGSA-N 2 2 197.238 -1.508 20 0 AAADLP CN1C(=O)[C@@H]2C[N@H+](CC[NH3+])C[C@@H]2C1=O 409432510 346694214 /nfs/dbraw/zinc/69/42/14/346694214.db2.gz VWQHWAJRSXPHQL-KNVOCYPGSA-N 2 2 197.238 -1.508 20 0 AAADLP C[NH2+][C@H]1C[NH2+]CC[C@@H]1O 536956299 346712908 /nfs/dbraw/zinc/71/29/08/346712908.db2.gz YAAXAUZOVHACQT-WDSKDSINSA-N 2 2 130.191 -1.071 20 0 AAADLP C[C@@]([NH3+])(O)C[NH3+] 68577580 351595850 /nfs/dbraw/zinc/59/58/50/351595850.db2.gz IGMXCAJKKAOULS-GSVOUGTGSA-N 2 2 90.126 -1.388 20 0 AAADLP COCC[NH2+][C@H]1C[NH2+]CC[C@@H]1O 536952285 352190887 /nfs/dbraw/zinc/19/08/87/352190887.db2.gz AVECTTXZSDGQLY-YUMQZZPRSA-N 2 2 174.244 -1.055 20 0 AAADLP CS(=O)(=O)CC[C@H]([NH3+])C[NH3+] 536955415 352192535 /nfs/dbraw/zinc/19/25/35/352192535.db2.gz XTZGNDBHQOADQG-YFKPBYRVSA-N 2 2 166.246 -1.293 20 0 AAADLP C[NH2+]CCC[N@H+](C)C[C@@H](O)C[NH3+] 647987584 375682374 /nfs/dbraw/zinc/68/23/74/375682374.db2.gz GNHGRRLNENNACN-QMMMGPOBSA-N 3 2 175.276 -1.153 20 0 AAADLP C[NH2+]CCC[N@@H+](C)C[C@@H](O)C[NH3+] 647987584 375682381 /nfs/dbraw/zinc/68/23/81/375682381.db2.gz GNHGRRLNENNACN-QMMMGPOBSA-N 3 2 175.276 -1.153 20 0 AAADLP C[NH2+]CCC[N@H+](C)C[C@H](O)C[NH3+] 647987583 375682391 /nfs/dbraw/zinc/68/23/91/375682391.db2.gz GNHGRRLNENNACN-MRVPVSSYSA-N 3 2 175.276 -1.153 20 0 AAADLP C[NH2+]CCC[N@@H+](C)C[C@H](O)C[NH3+] 647987583 375682397 /nfs/dbraw/zinc/68/23/97/375682397.db2.gz GNHGRRLNENNACN-MRVPVSSYSA-N 3 2 175.276 -1.153 20 0 AAADLP C[N@H+](CC[NH3+])CCOCC[NH3+] 647992519 375685094 /nfs/dbraw/zinc/68/50/94/375685094.db2.gz ITFIFFWLVLYILD-UHFFFAOYSA-N 3 2 161.249 -1.148 20 0 AAADLP C[N@@H+](CC[NH3+])CCOCC[NH3+] 647992519 375685098 /nfs/dbraw/zinc/68/50/98/375685098.db2.gz ITFIFFWLVLYILD-UHFFFAOYSA-N 3 2 161.249 -1.148 20 0 AAADLP [NH3+]CC[N@H+](CCCF)C[C@H](O)CO 662287994 409712104 /nfs/dbraw/zinc/71/21/04/409712104.db2.gz LMZGUYDMALBOGF-QMMMGPOBSA-N 2 2 194.250 -1.040 20 0 AAADLP [NH3+]CC[N@@H+](CCCF)C[C@H](O)CO 662287994 409712108 /nfs/dbraw/zinc/71/21/08/409712108.db2.gz LMZGUYDMALBOGF-QMMMGPOBSA-N 2 2 194.250 -1.040 20 0 AAADLP [NH3+]CC[N@H+](CCCF)C[C@@H](O)CO 662287993 409712705 /nfs/dbraw/zinc/71/27/05/409712705.db2.gz LMZGUYDMALBOGF-MRVPVSSYSA-N 2 2 194.250 -1.040 20 0 AAADLP [NH3+]CC[N@@H+](CCCF)C[C@@H](O)CO 662287993 409712710 /nfs/dbraw/zinc/71/27/10/409712710.db2.gz LMZGUYDMALBOGF-MRVPVSSYSA-N 2 2 194.250 -1.040 20 0 AAADLP [NH3+]CCOCC[N@@H+]1CC[C@@H]([NH3+])C1 308356623 409715934 /nfs/dbraw/zinc/71/59/34/409715934.db2.gz BKWHMZRWJCYNPQ-MRVPVSSYSA-N 3 2 173.260 -1.005 20 0 AAADLP [NH3+]CCOCC[N@H+]1CC[C@@H]([NH3+])C1 308356623 409715943 /nfs/dbraw/zinc/71/59/43/409715943.db2.gz BKWHMZRWJCYNPQ-MRVPVSSYSA-N 3 2 173.260 -1.005 20 0 AAADLP [NH3+]CCOCC[N@@H+]1CC[C@H]([NH3+])C1 308356642 409716069 /nfs/dbraw/zinc/71/60/69/409716069.db2.gz BKWHMZRWJCYNPQ-QMMMGPOBSA-N 3 2 173.260 -1.005 20 0 AAADLP [NH3+]CCOCC[N@H+]1CC[C@H]([NH3+])C1 308356642 409716074 /nfs/dbraw/zinc/71/60/74/409716074.db2.gz BKWHMZRWJCYNPQ-QMMMGPOBSA-N 3 2 173.260 -1.005 20 0 AAADLP C[N@H+](CC[NH3+])CCN1CC[NH2+]CC1 308598335 409740569 /nfs/dbraw/zinc/74/05/69/409740569.db2.gz ADRBUDCFSZDVOE-UHFFFAOYSA-N 3 2 186.303 -1.218 20 0 AAADLP C[N@@H+](CC[NH3+])CCN1CC[NH2+]CC1 308598335 409740576 /nfs/dbraw/zinc/74/05/76/409740576.db2.gz ADRBUDCFSZDVOE-UHFFFAOYSA-N 3 2 186.303 -1.218 20 0 AAADLP C[NH+]1CCN(C(=O)[C@H]([NH3+])CO)CC1 219286833 1224219327 /nfs/dbraw/zinc/21/93/27/1224219327.db2.gz PTWBFGAQPUIKHI-SSDOTTSWSA-N 2 2 187.243 -1.920 20 0 AAADLP OC[C@H](O)C[NH2+]Cc1c[nH+]c[nH]1 85247074 537914353 /nfs/dbraw/zinc/91/43/53/537914353.db2.gz SPAZZJWGNVNUCO-SSDOTTSWSA-N 2 2 171.200 -1.148 20 0 AAADLP [NH3+][C@H]1C[C@H](O)C[C@H]1[NH3+] 104646209 537953634 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