smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](C(N)=O)C(C)C ZINC000005351087 554488971 /nfs/dbraw/zinc/48/89/71/554488971.db2.gz ROIJLAXVVBRHOD-WCXIOVBPSA-N 3 0 499.661 -2.042 40 0 JAABRP C[NH2+][C@@H](C)[C@@H]1CC[C@H]([NH3+])[C@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@@H]([NH2+]C)[C@H]3O)[C@@H]2O)O1 ZINC000008101114 554563855 /nfs/dbraw/zinc/56/38/55/554563855.db2.gz CEAZRRDELHUEMR-FTJKAKHHSA-N 5 0 477.603 -3.328 40 0 world JAABRP C[NH2+][C@H](C)[C@@H]1CC[C@H]([NH3+])[C@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@@H]([NH2+]C)[C@H]3O)[C@@H]2O)O1 ZINC000008101115 554563882 /nfs/dbraw/zinc/56/38/82/554563882.db2.gz CEAZRRDELHUEMR-OTOUPACPSA-N 5 0 477.603 -3.328 40 0 world JAABRP C[NH2+][C@@H](C)[C@H]1CC[C@H]([NH3+])[C@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@@H]([NH2+]C)[C@H]3O)[C@@H]2O)O1 ZINC000008101116 554563839 /nfs/dbraw/zinc/56/38/39/554563839.db2.gz CEAZRRDELHUEMR-UIKDKURWSA-N 5 0 477.603 -3.328 40 0 world JAABRP C[NH2+][C@H](C)[C@H]1CC[C@H]([NH3+])[C@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@@H]([NH2+]C)[C@H]3O)[C@@H]2O)O1 ZINC000008101117 554563857 /nfs/dbraw/zinc/56/38/57/554563857.db2.gz CEAZRRDELHUEMR-SVRZPALMSA-N 5 0 477.603 -3.328 40 0 world JAABRP [NH3+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)O1 ZINC000008214383 554564193 /nfs/dbraw/zinc/56/41/93/554564193.db2.gz JJCQSGDBDPYCEO-XVZSLQNASA-N 5 0 451.521 -5.267 40 0 world JAABRP C[NH2+][C@@H](C)[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 ZINC000008214392 554564126 /nfs/dbraw/zinc/56/41/26/554564126.db2.gz CEAZRRDELHUEMR-FAKARADJSA-N 5 0 477.603 -3.328 40 0 in-man JAABRP [NH3+]C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]([NH3+])[C@@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@@H]([NH3+])C[C@@H]1O ZINC000008551162 527220543 /nfs/dbraw/zinc/22/05/43/527220543.db2.gz NLVFBUXFDBBNBW-GYTXNNPXSA-N 5 0 467.520 -6.296 40 0 JAABRP [NH3+]C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]([NH3+])[C@@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@@H]([NH3+])C[C@@H]1O ZINC000008551163 527242164 /nfs/dbraw/zinc/24/21/64/527242164.db2.gz NLVFBUXFDBBNBW-VATWRPMJSA-N 5 0 467.520 -6.296 40 0 JAABRP [NH3+]C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]([NH3+])[C@@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@@H]([NH3+])C[C@@H]1O ZINC000008551164 527221167 /nfs/dbraw/zinc/22/11/67/527221167.db2.gz NLVFBUXFDBBNBW-IGDWXSADSA-N 5 0 467.520 -6.296 40 0 JAABRP [NH3+]C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]([NH3+])[C@@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@@H]([NH3+])C[C@@H]1O ZINC000008551165 569591781 /nfs/dbraw/zinc/59/17/81/569591781.db2.gz NLVFBUXFDBBNBW-FHXLLUQCSA-N 5 0 467.520 -6.296 40 0 JAABRP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000013541043 555489251 /nfs/dbraw/zinc/48/92/51/555489251.db2.gz VTGZBKFUTINRBR-QAETUUGQSA-N 2 0 496.613 -1.743 40 0 JAABRP [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000015721932 555956284 /nfs/dbraw/zinc/95/62/84/555956284.db2.gz VSVQDVPQNPGKQE-FHWLQOOXSA-N 2 0 478.594 -1.015 40 0 JAABRP NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000015721952 555956300 /nfs/dbraw/zinc/95/63/00/555956300.db2.gz LZDIENNKWVXJMX-JYJNAYRXSA-N 2 0 477.570 -1.863 40 0 JAABRP C[NH+]1CCN(CN2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@H]3C(=O)N(CN4CC[NH+](C)CC4)C(=O)[C@@H]32)CC1 ZINC000022860477 555962453 /nfs/dbraw/zinc/96/24/53/555962453.db2.gz BWMBXSIHJMTFSB-CVUDOADXSA-N 2 0 470.574 -1.586 40 0 JAABRP NC(=O)CCN1CCC[N@H+](CCC(N)=O)CCN(CCC(N)=O)CCC[NH+](CCC(N)=O)CC1 ZINC000022861099 555962588 /nfs/dbraw/zinc/96/25/88/555962588.db2.gz MFCMEXXBOCYXAY-UHFFFAOYSA-N 2 0 484.646 -2.510 40 0 JAABRP CC1=C(C(=O)NCCC[NH+](CCO)CCO)CC(C(=O)NCCC[NH+](CCO)CCO)=C(C)N1 ZINC000031852465 556408980 /nfs/dbraw/zinc/40/89/80/556408980.db2.gz RUARZNSFJTXDKW-UHFFFAOYSA-N 2 0 485.626 -1.887 40 0 JAABRP CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O ZINC000043562156 520126107 /nfs/dbraw/zinc/12/61/07/520126107.db2.gz CIDUJQMULVCIBT-QLUHXCBFSA-N 5 0 475.587 -3.201 40 0 in-vitro JAABRP CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O ZINC000043562157 520125802 /nfs/dbraw/zinc/12/58/02/520125802.db2.gz CIDUJQMULVCIBT-JSLQJVODSA-N 5 0 475.587 -3.201 40 0 JAABRP C[NH2+]C[C@H]1CC[C@@H]([NH3+])[C@@H](O[C@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@@H](O[C@H]3OC[C@](C)(O)[C@@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 ZINC000044018317 522097095 /nfs/dbraw/zinc/09/70/95/522097095.db2.gz DNYGXMICFMACRA-XJHVTHFVSA-N 5 0 463.576 -3.716 40 0 JAABRP C[NH2+]C[C@H]1CC[C@@H]([NH3+])[C@@H](O[C@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@@H](O[C@H]3OC[C@@](C)(O)[C@@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 ZINC000044018319 522097169 /nfs/dbraw/zinc/09/71/69/522097169.db2.gz DNYGXMICFMACRA-IPMJEFOBSA-N 5 0 463.576 -3.716 40 0 JAABRP C[NH2+]C[C@H]1CC[C@@H]([NH3+])[C@@H](O[C@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@@H](O[C@@H]3OC[C@](C)(O)[C@@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 ZINC000044018321 522096736 /nfs/dbraw/zinc/09/67/36/522096736.db2.gz DNYGXMICFMACRA-SDSSSSGGSA-N 5 0 463.576 -3.716 40 0 JAABRP C[NH2+]C[C@H]1CC[C@@H]([NH3+])[C@@H](O[C@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@@H](O[C@@H]3OC[C@@](C)(O)[C@@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 ZINC000044018323 522096857 /nfs/dbraw/zinc/09/68/57/522096857.db2.gz DNYGXMICFMACRA-KXJXVQGHSA-N 5 0 463.576 -3.716 40 0 JAABRP [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]([NH3+])[C@H]3O)[C@H]2O)[C@@H]([NH3+])C[C@H]1O ZINC000070680696 569695690 /nfs/dbraw/zinc/69/56/90/569695690.db2.gz NLVFBUXFDBBNBW-NJZPIMSGSA-N 5 0 467.520 -6.296 40 0 biogenic JAABRP N[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]1O[C@H]1O[C@H](C[NH3+])CC[C@H]1[NH3+] ZINC000072267013 569701249 /nfs/dbraw/zinc/70/12/49/569701249.db2.gz SBBCTZWWJRQZLW-GXWDPVGMSA-N 5 0 450.537 -5.300 40 0 JAABRP CC[NH2+][C@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O ZINC000072332892 569703018 /nfs/dbraw/zinc/70/30/18/569703018.db2.gz CIDUJQMULVCIBT-COJHAFKSSA-N 5 0 475.587 -3.201 40 0 JAABRP CC[NH2+][C@@H]1C[C@@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O ZINC000072332893 569703059 /nfs/dbraw/zinc/70/30/59/569703059.db2.gz CIDUJQMULVCIBT-CGLRVDNYSA-N 5 0 475.587 -3.201 40 0 JAABRP CC[NH2+][C@H]1C[C@@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O ZINC000072332894 569703069 /nfs/dbraw/zinc/70/30/69/569703069.db2.gz CIDUJQMULVCIBT-BILVNQDGSA-N 5 0 475.587 -3.201 40 0 JAABRP [NH3+]C[C@@H]1O[C@H](O[C@H]2[C@@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@H]1O ZINC000076945729 569704731 /nfs/dbraw/zinc/70/47/31/569704731.db2.gz NLVFBUXFDBBNBW-BTGNFNOHSA-N 5 0 467.520 -6.296 40 0 in-vitro JAABRP C[NH2+][C@H](C)[C@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 ZINC000085548539 569710979 /nfs/dbraw/zinc/71/09/79/569710979.db2.gz CEAZRRDELHUEMR-LJBSUTTGSA-N 5 0 477.603 -3.328 40 0 JAABRP C[NH2+][C@H](C)[C@H]1CC[C@@H]([NH3+])[C@@H](O[C@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 ZINC000100505442 569763084 /nfs/dbraw/zinc/76/30/84/569763084.db2.gz CEAZRRDELHUEMR-TXHCCVHGSA-N 5 0 477.603 -3.328 40 0 JAABRP C[NH2+][C@H](C)[C@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 ZINC000100505444 569763092 /nfs/dbraw/zinc/76/30/92/569763092.db2.gz CEAZRRDELHUEMR-KVIBHQENSA-N 5 0 477.603 -3.328 40 0 JAABRP C[NH2+][C@H](C)[C@H]1CC[C@@H]([NH3+])[C@@H](O[C@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 ZINC000100505446 569763097 /nfs/dbraw/zinc/76/30/97/569763097.db2.gz CEAZRRDELHUEMR-LZOPISNJSA-N 5 0 477.603 -3.328 40 0 JAABRP CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O ZINC000100735707 569768158 /nfs/dbraw/zinc/76/81/58/569768158.db2.gz NZGMVSJQULXLHF-RAKCNUBFSA-N 5 0 477.603 -3.326 40 0 JAABRP CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O ZINC000103650285 569836945 /nfs/dbraw/zinc/83/69/45/569836945.db2.gz NZGMVSJQULXLHF-QOGHJSHSSA-N 5 0 477.603 -3.326 40 0 JAABRP CC(C)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H]([NH3+])CCCC[NH3+])C(C)C)C(N)=O ZINC000104183772 569842630 /nfs/dbraw/zinc/84/26/30/569842630.db2.gz ROIJLAXVVBRHOD-QBPKDAKJSA-N 2 0 499.661 -2.042 40 0 JAABRP CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@@H]([NH2+]C)[C@H]1O ZINC000257198557 570107363 /nfs/dbraw/zinc/10/73/63/570107363.db2.gz CIDUJQMULVCIBT-NWCKKLKYSA-N 5 0 475.587 -3.201 40 0 JAABRP CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@@H]([NH2+]C)[C@H]1O ZINC000257198558 570107355 /nfs/dbraw/zinc/10/73/55/570107355.db2.gz CIDUJQMULVCIBT-QUPBKEOHSA-N 5 0 475.587 -3.201 40 0 JAABRP C[NH2+]C[C@@H]1CC[C@H]([NH3+])[C@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@@H]2O)O1 ZINC000257407586 570153929 /nfs/dbraw/zinc/15/39/29/570153929.db2.gz DNYGXMICFMACRA-AOXVMQSRSA-N 5 0 463.576 -3.716 40 0 JAABRP C[NH2+]C[C@@H]1CC[C@H]([NH3+])[C@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 ZINC000257407587 570153984 /nfs/dbraw/zinc/15/39/84/570153984.db2.gz DNYGXMICFMACRA-HOCBCNJPSA-N 5 0 463.576 -3.716 40 0 JAABRP C[NH2+]C[C@@H]1CC[C@H]([NH3+])[C@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@@H]3O)[C@@H]2O)O1 ZINC000257407588 570153966 /nfs/dbraw/zinc/15/39/66/570153966.db2.gz DNYGXMICFMACRA-XKIGYHSHSA-N 5 0 463.576 -3.716 40 0 JAABRP C[NH2+]C[C@@H]1CC[C@H]([NH3+])[C@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@@H]3O)[C@H]2O)O1 ZINC000257407589 570153973 /nfs/dbraw/zinc/15/39/73/570153973.db2.gz DNYGXMICFMACRA-ZGVATAJXSA-N 5 0 463.576 -3.716 40 0 JAABRP CC[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@@H]3O[C@H](C[NH2+]C)CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O ZINC000584569310 1067056404 /nfs/dbraw/zinc/05/64/04/1067056404.db2.gz QZOSAIDDUHNAHV-BARPSVIHSA-N 4 0 462.588 -2.278 40 0 JAABRP CC[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@H]3O[C@H](C[NH2+]C)CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O ZINC000584569311 1067056437 /nfs/dbraw/zinc/05/64/37/1067056437.db2.gz QZOSAIDDUHNAHV-CEHVZUNISA-N 4 0 462.588 -2.278 40 0 JAABRP CC[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@@H]3O[C@H](C[NH2+]C)CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O ZINC000584569312 1067056507 /nfs/dbraw/zinc/05/65/07/1067056507.db2.gz QZOSAIDDUHNAHV-VFUJBOOBSA-N 4 0 462.588 -2.278 40 0 JAABRP CC[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH2+]C)CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O ZINC000584569313 1067056423 /nfs/dbraw/zinc/05/64/23/1067056423.db2.gz QZOSAIDDUHNAHV-YVDFZTJCSA-N 4 0 462.588 -2.278 40 0 JAABRP [NH3+]C[C@@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H]([NH3+])[C@@H]3O)[C@@H]2O)[C@H]([NH3+])C[C@H]1O ZINC000584577571 1067025626 /nfs/dbraw/zinc/02/56/26/1067025626.db2.gz NLVFBUXFDBBNBW-CJRFCZTISA-N 5 0 467.520 -6.296 40 0 JAABRP [NH3+]C[C@@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@@H]3O)[C@H]2O)[C@H]([NH3+])C[C@H]1O ZINC000584577572 1067025721 /nfs/dbraw/zinc/02/57/21/1067025721.db2.gz NLVFBUXFDBBNBW-DPLMKISFSA-N 5 0 467.520 -6.296 40 0 JAABRP [NH3+]C[C@@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H]([NH3+])[C@@H]3O)[C@H]2O)[C@H]([NH3+])C[C@H]1O ZINC000584577573 1067025891 /nfs/dbraw/zinc/02/58/91/1067025891.db2.gz NLVFBUXFDBBNBW-MGRVAMKZSA-N 5 0 467.520 -6.296 40 0 JAABRP [NH3+]C[C@@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@@H]3O)[C@@H]2O)[C@H]([NH3+])C[C@H]1O ZINC000584577574 1067025844 /nfs/dbraw/zinc/02/58/44/1067025844.db2.gz NLVFBUXFDBBNBW-ZALFARJDSA-N 5 0 467.520 -6.296 40 0 JAABRP Cn1c2ncn([C@@H]3COC4(CCN(C(=O)[C@@H]([NH3+])CCCC[NH3+])CC4)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585283859 1067026311 /nfs/dbraw/zinc/02/63/11/1067026311.db2.gz CUYXYOLELVVJMN-WJONJSRFSA-N 2 0 491.593 -1.036 40 0 JAABRP Cn1c2ncn([C@@H]3COC4(CCN(C(=O)[C@H]([NH3+])CCCC[NH3+])CC4)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585283870 1067026221 /nfs/dbraw/zinc/02/62/21/1067026221.db2.gz CUYXYOLELVVJMN-XCGNWRKASA-N 2 0 491.593 -1.036 40 0 JAABRP Cn1c2ncn([C@H]3CC4(CCN(C(=O)[C@H]([NH3+])CCCC[NH3+])CC4)OC[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585285729 1067027334 /nfs/dbraw/zinc/02/73/34/1067027334.db2.gz MHHOIZAQKWWTCN-VVBPWWLESA-N 2 0 491.593 -1.036 40 0 JAABRP Cn1c2ncn([C@@H]3CN(C(=O)[C@H]([NH3+])CCCC[NH3+])C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585287014 1067026946 /nfs/dbraw/zinc/02/69/46/1067026946.db2.gz ZPVUDOCYYPIDPV-DIMHRPKISA-N 2 0 451.528 -2.225 40 0 JAABRP Cn1c2ncn([C@H]3CN(C(=O)[C@@H]([NH3+])CCCC[NH3+])C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585287019 1067026865 /nfs/dbraw/zinc/02/68/65/1067026865.db2.gz ZPVUDOCYYPIDPV-HFUQMLBGSA-N 2 0 451.528 -2.225 40 0 JAABRP Cn1c2ncn([C@@H]3CN(C(=O)[C@@H]([NH3+])CCCC[NH3+])C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585287021 1067026835 /nfs/dbraw/zinc/02/68/35/1067026835.db2.gz ZPVUDOCYYPIDPV-LKWXMQFFSA-N 2 0 451.528 -2.225 40 0 JAABRP Cn1c2ncn([C@H]3CN(C(=O)[C@H]([NH3+])CCCC[NH3+])C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585287022 1067027024 /nfs/dbraw/zinc/02/70/24/1067027024.db2.gz ZPVUDOCYYPIDPV-VGWCWKRBSA-N 2 0 451.528 -2.225 40 0 JAABRP C[C@H](O)[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N1CC=C[C@@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000644163832 1067261246 /nfs/dbraw/zinc/26/12/46/1067261246.db2.gz OHGJMPDANPWMKQ-GCSSGZNBSA-N 2 0 498.585 -3.092 40 0 JAABRP C[C@H](O)[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N1CC=C[C@@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000644163833 1067261450 /nfs/dbraw/zinc/26/14/50/1067261450.db2.gz OHGJMPDANPWMKQ-NPJQDHAYSA-N 2 0 498.585 -3.092 40 0 JAABRP C[C@H](O)[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N1CC=C[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000644163834 1067261425 /nfs/dbraw/zinc/26/14/25/1067261425.db2.gz OHGJMPDANPWMKQ-OTJKEOIZSA-N 2 0 498.585 -3.092 40 0 JAABRP C[C@H](O)[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000644163835 1067261271 /nfs/dbraw/zinc/26/12/71/1067261271.db2.gz OHGJMPDANPWMKQ-QRJUGERDSA-N 2 0 498.585 -3.092 40 0 JAABRP CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@@H]1O ZINC001547138052 1067509463 /nfs/dbraw/zinc/50/94/63/1067509463.db2.gz CIDUJQMULVCIBT-VDNNRZRFSA-N 5 0 475.587 -3.201 40 0 JAABRP N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)C[C@H]2[NH3+])[C@H](O)C1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O ZINC001560408703 1067522169 /nfs/dbraw/zinc/52/21/69/1067522169.db2.gz WZWMAIOFVYSIHN-SVFUGXSASA-N 4 0 466.512 -6.132 40 0 JAABRP