smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CC[C@](O)(CNC(=O)c2cc(C(=O)NC[C@]3(O)CC[N@@H+](C)C3)cc([N+](=O)[O-])c2)C1 ZINC000461550904 1073161300 /nfs/dbraw/zinc/16/13/00/1073161300.db2.gz XKDZPKFNSPVAML-BGYRXZFFSA-N 2 0 435.481 -0.812 20 5 IBBDRP C[NH+]1CC[C@](O)(CNC(=O)c2cc(C(=O)NC[C@@]3(O)CC[N@@H+](C)C3)cc([N+](=O)[O-])c2)C1 ZINC000461550905 1073161210 /nfs/dbraw/zinc/16/12/10/1073161210.db2.gz XKDZPKFNSPVAML-PMACEKPBSA-N 2 0 435.481 -0.812 20 5 IBBDRP C[NH+]1CC[C@@](O)(CNC(=O)c2cc(C(=O)NC[C@]3(O)CC[N@@H+](C)C3)cc([N+](=O)[O-])c2)C1 ZINC000461550906 1073161282 /nfs/dbraw/zinc/16/12/82/1073161282.db2.gz XKDZPKFNSPVAML-WOJBJXKFSA-N 2 0 435.481 -0.812 20 5 IBBDRP O=[N+]([O-])c1c(N([C@@H]2CC[NH2+]C2)S(=O)(=O)c2ccccn2)ncnc1N1CC[NH2+]CC1 ZINC001157095261 1073158351 /nfs/dbraw/zinc/15/83/51/1073158351.db2.gz JWJRSUFMSIWMLT-CYBMUJFWSA-N 2 0 434.482 -0.253 20 5 IBBDRP O=[N+]([O-])c1c(N([C@H]2CC[NH2+]C2)S(=O)(=O)c2ccccn2)ncnc1N1CC[NH2+]CC1 ZINC001157095262 1073158367 /nfs/dbraw/zinc/15/83/67/1073158367.db2.gz JWJRSUFMSIWMLT-ZDUSSCGKSA-N 2 0 434.482 -0.253 20 5 IBBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[N@@H+]2C[C@@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164744260 720643008 /nfs/dbraw/zinc/64/30/08/720643008.db2.gz QVZFTHZDMWWYPM-CABCVRRESA-N 2 0 427.469 -0.074 20 5 IBBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[N@@H+]2C[C@@H](Oc3cncnc3)C[C@H]2C1 ZINC001164744261 720641645 /nfs/dbraw/zinc/64/16/45/720641645.db2.gz QVZFTHZDMWWYPM-GJZGRUSLSA-N 2 0 427.469 -0.074 20 5 IBBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[N@@H+]2C[C@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164744262 720641028 /nfs/dbraw/zinc/64/10/28/720641028.db2.gz QVZFTHZDMWWYPM-HUUCEWRRSA-N 2 0 427.469 -0.074 20 5 IBBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[N@@H+]2C[C@H](Oc3cncnc3)C[C@H]2C1 ZINC001164744263 720642201 /nfs/dbraw/zinc/64/22/01/720642201.db2.gz QVZFTHZDMWWYPM-LSDHHAIUSA-N 2 0 427.469 -0.074 20 5 IBBDRP C[NH+](C)CCNC(=O)c1noc2c1CN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001164752229 720949650 /nfs/dbraw/zinc/94/96/50/720949650.db2.gz WXGALKXNXADAJJ-UHFFFAOYSA-N 2 0 445.484 -0.364 20 5 IBBDRP C[NH+]1CCN(Cc2cn3c(n2)CN(c2ncnc(N4CC[NH2+]CC4)c2[N+](=O)[O-])CC3)CC1 ZINC001164794870 721510027 /nfs/dbraw/zinc/51/00/27/721510027.db2.gz XOQQXKXOFFXTOL-UHFFFAOYSA-N 2 0 442.528 -0.242 20 5 IBBDRP CS(=O)(=O)N(Cc1noc2c1C[NH2+]CC2)c1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-] ZINC001165500494 1073311156 /nfs/dbraw/zinc/31/11/56/1073311156.db2.gz MDOSHRKGAVKSGQ-UHFFFAOYSA-N 2 0 438.470 -0.606 20 5 IBBDRP O=C(c1nn(-c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])c2c1C[NH2+]C2)N1CCOCC1 ZINC001165858224 1073317750 /nfs/dbraw/zinc/31/77/50/1073317750.db2.gz YAZCAQCCXOINKC-UHFFFAOYSA-N 2 0 429.441 -0.944 20 5 IBBDRP NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[C@@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001169009346 1073594631 /nfs/dbraw/zinc/59/46/31/1073594631.db2.gz VUGXKNAKMRVEKK-BDXSIMOUSA-N 2 0 447.540 -0.134 20 5 IBBDRP NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[C@@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001169009348 1073594490 /nfs/dbraw/zinc/59/44/90/1073594490.db2.gz VUGXKNAKMRVEKK-MHORFTMASA-N 2 0 447.540 -0.134 20 5 IBBDRP NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[C@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001169009350 1073594684 /nfs/dbraw/zinc/59/46/84/1073594684.db2.gz VUGXKNAKMRVEKK-OWSLCNJRSA-N 2 0 447.540 -0.134 20 5 IBBDRP NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[C@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001169009353 1073594521 /nfs/dbraw/zinc/59/45/21/1073594521.db2.gz VUGXKNAKMRVEKK-XSLAGTTESA-N 2 0 447.540 -0.134 20 5 IBBDRP [NH3+]CCN(CC[NH2+]C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)N(O)N=O ZINC001173694698 1074132706 /nfs/dbraw/zinc/13/27/06/1074132706.db2.gz ACZMJPFORYRFEL-UHFFFAOYSA-N 2 0 431.475 -0.114 20 5 IBBDRP CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(OC(=O)C[C@@H](O)C[N+](C)(C)C)cc1)C(N)=O ZINC001218223588 1073348738 /nfs/dbraw/zinc/34/87/38/1073348738.db2.gz JPUJCJYNUWNUCF-NEWSRXKRSA-O 2 0 437.561 -0.065 20 5 IBBDRP CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(OC(=O)C[C@@H](O)C[N+](C)(C)C)cc1)C(N)=O ZINC001218223722 1073348711 /nfs/dbraw/zinc/34/87/11/1073348711.db2.gz KIJUCFPCSSAUIY-NEWSRXKRSA-O 2 0 437.561 -0.065 20 5 IBBDRP CNC(=O)[C@H](CCCNC(=[NH2+])N[C@@H]1CC[C@H](C[N+](=O)[O-])C1)NC(=O)[C@@H]([NH3+])CC(C)C ZINC001246518608 1073512086 /nfs/dbraw/zinc/51/20/86/1073512086.db2.gz HYEUYFPJBUEUIC-FZKCQIBNSA-N 2 0 427.550 -0.070 20 5 IBBDRP CNC(=O)[C@H](CCCNC(=[NH2+])N[C@H]1CC[C@@H](C[N+](=O)[O-])C1)NC(=O)[C@@H]([NH3+])CC(C)C ZINC001246518631 1073512233 /nfs/dbraw/zinc/51/22/33/1073512233.db2.gz HYEUYFPJBUEUIC-UGUYLWEFSA-N 2 0 427.550 -0.070 20 5 IBBDRP CNC(=O)[C@H](CCCNC(=[NH2+])N[C@H]1CC[C@H](C[N+](=O)[O-])C1)NC(=O)[C@@H]([NH3+])CC(C)C ZINC001246518634 1073512277 /nfs/dbraw/zinc/51/22/77/1073512277.db2.gz HYEUYFPJBUEUIC-VGWMRTNUSA-N 2 0 427.550 -0.070 20 5 IBBDRP CNC(=O)[C@H](CCCNC(=[NH2+])N[C@@H]1CC[C@@H](C[N+](=O)[O-])C1)NC(=O)[C@@H]([NH3+])CC(C)C ZINC001246518637 1073512992 /nfs/dbraw/zinc/51/29/92/1073512992.db2.gz HYEUYFPJBUEUIC-WCVJEAGWSA-N 2 0 427.550 -0.070 20 5 IBBDRP O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC(N2CC[NH2+]CCNCC[NH2+]CC2)CC1 ZINC001246824536 1073524938 /nfs/dbraw/zinc/52/49/38/1073524938.db2.gz YSYLMQNRZZLEGD-UHFFFAOYSA-N 2 0 440.570 -0.168 20 5 IBBDRP