smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1nnc2c1CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)[C@H]2COCC[NH+]1CCCC1 ZINC001164716261 720207477 /nfs/dbraw/zinc/20/74/77/720207477.db2.gz BJSOSUYIQBLOSZ-KRWDZBQOSA-N 2 0 443.512 0.416 20 5 ICBDRP Cn1nnc2c1CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)[C@@H]2COCC[NH+]1CCCC1 ZINC001164716292 720207169 /nfs/dbraw/zinc/20/71/69/720207169.db2.gz BJSOSUYIQBLOSZ-QGZVFWFLSA-N 2 0 443.512 0.416 20 5 ICBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCc2ncc(C[NH+]3CCCC3)n2CC1 ZINC001164732639 720554583 /nfs/dbraw/zinc/55/45/83/720554583.db2.gz BFERGAXZIPKVKV-UHFFFAOYSA-N 2 0 427.513 0.649 20 5 ICBDRP Cn1cc(C[N@@H+]2CC[C@H]3CN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])C[C@H]3C2)cn1 ZINC001164773503 721090479 /nfs/dbraw/zinc/09/04/79/721090479.db2.gz XKSNDCSYKORWNO-DLBZAZTESA-N 2 0 427.513 0.486 20 5 ICBDRP Cn1cc(C[N@@H+]2CC[C@@H]3CN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])C[C@H]3C2)cn1 ZINC001164773512 721090066 /nfs/dbraw/zinc/09/00/66/721090066.db2.gz XKSNDCSYKORWNO-IAGOWNOFSA-N 2 0 427.513 0.486 20 5 ICBDRP Cn1cc(C[N@@H+]2CC[C@H]3CN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])C[C@@H]3C2)cn1 ZINC001164773517 721090336 /nfs/dbraw/zinc/09/03/36/721090336.db2.gz XKSNDCSYKORWNO-IRXDYDNUSA-N 2 0 427.513 0.486 20 5 ICBDRP Cn1cc(C[N@@H+]2CC[C@@H]3CN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])C[C@@H]3C2)cn1 ZINC001164773521 721090783 /nfs/dbraw/zinc/09/07/83/721090783.db2.gz XKSNDCSYKORWNO-SJORKVTESA-N 2 0 427.513 0.486 20 5 ICBDRP COC[C@H]1C[N@H+](CC2CC2)C[C@@]12CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])C2 ZINC001164812569 720084537 /nfs/dbraw/zinc/08/45/37/720084537.db2.gz QXJUCEAJNWDPEC-DYESRHJHSA-N 2 0 431.541 0.979 20 5 ICBDRP COC[C@@H]1C[N@H+](CC2CC2)C[C@@]12CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])C2 ZINC001164812573 720084787 /nfs/dbraw/zinc/08/47/87/720084787.db2.gz QXJUCEAJNWDPEC-LAUBAEHRSA-N 2 0 431.541 0.979 20 5 ICBDRP COC[C@H]1C[N@H+](CC2CC2)C[C@]12CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])C2 ZINC001164812578 720085267 /nfs/dbraw/zinc/08/52/67/720085267.db2.gz QXJUCEAJNWDPEC-UTKZUKDTSA-N 2 0 431.541 0.979 20 5 ICBDRP COC[C@@H]1C[N@H+](CC2CC2)C[C@]12CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])C2 ZINC001164812583 720084696 /nfs/dbraw/zinc/08/46/96/720084696.db2.gz QXJUCEAJNWDPEC-UWJYYQICSA-N 2 0 431.541 0.979 20 5 ICBDRP CC(C)[N@H+](C)Cc1cc(=O)n2c(n1)CN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CCC2 ZINC001164816439 720248059 /nfs/dbraw/zinc/24/80/59/720248059.db2.gz JGSCKNKTPLZOSC-UHFFFAOYSA-N 2 0 428.497 0.879 20 5 ICBDRP C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@H]2CCN3c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)CC1 ZINC001164823466 720355760 /nfs/dbraw/zinc/35/57/60/720355760.db2.gz GHNDFKXPBWIBQO-DLBZAZTESA-N 2 0 429.525 0.983 20 5 ICBDRP C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@H]2CCN3c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)CC1 ZINC001164823467 720356060 /nfs/dbraw/zinc/35/60/60/720356060.db2.gz GHNDFKXPBWIBQO-IAGOWNOFSA-N 2 0 429.525 0.983 20 5 ICBDRP C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@@H]2CCN3c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)CC1 ZINC001164823468 720355934 /nfs/dbraw/zinc/35/59/34/720355934.db2.gz GHNDFKXPBWIBQO-IRXDYDNUSA-N 2 0 429.525 0.983 20 5 ICBDRP C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@@H]2CCN3c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)CC1 ZINC001164823469 720356189 /nfs/dbraw/zinc/35/61/89/720356189.db2.gz GHNDFKXPBWIBQO-SJORKVTESA-N 2 0 429.525 0.983 20 5 ICBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[N@@H+]2C[C@@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164871440 721059478 /nfs/dbraw/zinc/05/94/78/721059478.db2.gz YWIPGBMEFDCKPW-MSOLQXFVSA-N 2 0 440.508 0.669 20 5 ICBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[N@@H+]2C[C@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164871442 721060538 /nfs/dbraw/zinc/06/05/38/721060538.db2.gz YWIPGBMEFDCKPW-QZTJIDSGSA-N 2 0 440.508 0.669 20 5 ICBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[N@@H+]2C[C@@H](OCc3cccnc3)C[C@H]2C1 ZINC001164871444 721059913 /nfs/dbraw/zinc/05/99/13/721059913.db2.gz YWIPGBMEFDCKPW-ROUUACIJSA-N 2 0 440.508 0.669 20 5 ICBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[N@@H+]2C[C@H](OCc3cccnc3)C[C@H]2C1 ZINC001164871446 721059981 /nfs/dbraw/zinc/05/99/81/721059981.db2.gz YWIPGBMEFDCKPW-ZWKOTPCHSA-N 2 0 440.508 0.669 20 5 ICBDRP CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)CC2)C1 ZINC001164877356 721294142 /nfs/dbraw/zinc/29/41/42/721294142.db2.gz MPLNEEYMZPFHLC-UHFFFAOYSA-N 2 0 433.513 0.079 20 5 ICBDRP CN1CC[NH+](C[C@H]2CCC[C@]3(CCN(c4ncc([N+](=O)[O-])c(C5C[NH2+]C5)n4)C3)O2)CC1 ZINC001164892729 721453551 /nfs/dbraw/zinc/45/35/51/721453551.db2.gz XOLNLFPSPUPAOK-DYESRHJHSA-N 2 0 431.541 0.837 20 5 ICBDRP CN1CC[NH+](C[C@@H]2CCC[C@]3(CCN(c4ncc([N+](=O)[O-])c(C5C[NH2+]C5)n4)C3)O2)CC1 ZINC001164892730 721453576 /nfs/dbraw/zinc/45/35/76/721453576.db2.gz XOLNLFPSPUPAOK-LAUBAEHRSA-N 2 0 431.541 0.837 20 5 ICBDRP CN1CC[NH+](C[C@H]2CCC[C@@]3(CCN(c4ncc([N+](=O)[O-])c(C5C[NH2+]C5)n4)C3)O2)CC1 ZINC001164892731 721453059 /nfs/dbraw/zinc/45/30/59/721453059.db2.gz XOLNLFPSPUPAOK-UTKZUKDTSA-N 2 0 431.541 0.837 20 5 ICBDRP CN1CC[NH+](C[C@@H]2CCC[C@@]3(CCN(c4ncc([N+](=O)[O-])c(C5C[NH2+]C5)n4)C3)O2)CC1 ZINC001164892732 721453279 /nfs/dbraw/zinc/45/32/79/721453279.db2.gz XOLNLFPSPUPAOK-UWJYYQICSA-N 2 0 431.541 0.837 20 5 ICBDRP C[NH+](C)CCOCc1ncn2c1CN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CCC2 ZINC001165000088 722251533 /nfs/dbraw/zinc/25/15/33/722251533.db2.gz KZQNNLGUIMZAGU-UHFFFAOYSA-N 2 0 445.528 0.479 20 5 ICBDRP CN(C)C(=O)C[NH+]1CCC2(CCCN2c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])CC1 ZINC001165007364 721733122 /nfs/dbraw/zinc/73/31/22/721733122.db2.gz BWUXULYUZFBUIQ-UHFFFAOYSA-N 2 0 432.529 0.317 20 5 ICBDRP COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)N1C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C1 ZINC001561827228 1073380219 /nfs/dbraw/zinc/38/02/19/1073380219.db2.gz CHEJRXBYIPNXNT-ZIAGYGMSSA-N 2 0 428.511 0.741 20 5 ICBDRP