smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1cc2c(cc1O)[C@H](O)CN2 100770555 571812984 /nfs/dbraw/zinc/81/29/84/571812984.db2.gz OHRTXTGCGQYCMB-MRVPVSSYSA-N 0 1 166.156 0.995 1 0 endogenous,in-man ACAFMN Oc1cc2c(cc1O)[C@@H](O)CN2 100770556 571813106 /nfs/dbraw/zinc/81/31/06/571813106.db2.gz OHRTXTGCGQYCMB-QMMMGPOBSA-N 0 1 166.156 0.995 1 0 endogenous,in-man ACAFMN [NH2+]=CNC(Cc1cnc[nH]1)C(=O)[O-] 100389311 574418454 /nfs/dbraw/zinc/41/84/54/574418454.db2.gz FMOAZFQBCSEOPV-UHFFFAOYSA-N 0 1 182.183 0.434 1 0 endogenous,in-vitro ACAFMN C/C=C(\[NH3+])CCC(=O)[O-] 100031075 166059260 /nfs/dbraw/zinc/05/92/60/166059260.db2.gz KQFBUAIXCIGKAP-DJWKRKHSSA-N 0 1 129.159 0.714 1 0 in-vivo ACAFMN C=Cn1nnc(C2=CCCN(C)C2)n1 13739821 166226213 /nfs/dbraw/zinc/22/62/13/166226213.db2.gz UDJLPNPMOSITJT-UHFFFAOYSA-N 0 1 191.238 0.493 1 0 ACAFMN CCN(C)Cc1cnc(C)nc1N 5839322 167145939 /nfs/dbraw/zinc/14/59/39/167145939.db2.gz UMZINNCUCWRLDQ-UHFFFAOYSA-N 0 1 180.255 0.819 1 0 in-vivo ACAFMN COC1=NO[C@@]2(CCC[N@@H+](C)C2)C1 73156036 168145793 /nfs/dbraw/zinc/14/57/93/168145793.db2.gz RWYCVBWQLSRTJX-VIFPVBQESA-N 0 1 184.239 0.831 1 0 ACAFMN COC1=NO[C@]2(CCC[N@@H+](C)C2)C1 73156040 168145867 /nfs/dbraw/zinc/14/58/67/168145867.db2.gz RWYCVBWQLSRTJX-SECBINFHSA-N 0 1 184.239 0.831 1 0 ACAFMN CSC(=S)N[C@H]1CCOC1=O 96929097 168296769 /nfs/dbraw/zinc/29/67/69/168296769.db2.gz ZMNVGQRKZUGOQF-BYPYZUCNSA-N 0 1 191.277 0.539 1 0 ACAFMN C[C@@H](O)[C@@H](N)c1nccs1 12503865 168397992 /nfs/dbraw/zinc/39/79/92/168397992.db2.gz QWDNYLFSFTUIKH-RFZPGFLSSA-N 0 1 158.226 0.524 1 0 in-vivo ACAFMN C[C@@H](O)[C@H](N)c1nccs1 31976670 168398531 /nfs/dbraw/zinc/39/85/31/168398531.db2.gz QWDNYLFSFTUIKH-UHNVWZDZSA-N 0 1 158.226 0.524 1 0 in-vivo ACAFMN Cc1noc([C@@H]2CN3CCN2CC3)n1 26641050 169002669 /nfs/dbraw/zinc/00/26/69/169002669.db2.gz WZHVNGDEIMDVHO-QMMMGPOBSA-N 0 1 194.238 0.050 1 0 ACAFMN Cc1noc([C@H]2CN3CCN2CC3)n1 26641056 169003907 /nfs/dbraw/zinc/00/39/07/169003907.db2.gz WZHVNGDEIMDVHO-MRVPVSSYSA-N 0 1 194.238 0.050 1 0 ACAFMN Cn1c(N)nc2[nH]cnc2c1=S 102811991 169034644 /nfs/dbraw/zinc/03/46/44/169034644.db2.gz QVAXOQASZGMAHE-UHFFFAOYSA-N 0 1 181.224 0.186 1 0 ACAFMN Cn1ncc(C23CCN(CC2)C3)n1 13300 169064100 /nfs/dbraw/zinc/06/41/00/169064100.db2.gz KQOFUDIKLDWDLF-UHFFFAOYSA-N 0 1 178.239 0.162 1 0 ACAFMN Cn1nnc([C@H]2CN3CCC2CC3)n1 13453038 169067200 /nfs/dbraw/zinc/06/72/00/169067200.db2.gz RQWZTJYYIJPJNF-QMMMGPOBSA-N 0 1 193.254 0.019 1 0 ACAFMN Cn1nnc([C@@H]2CN3CCC2CC3)n1 13453034 169068480 /nfs/dbraw/zinc/06/84/80/169068480.db2.gz RQWZTJYYIJPJNF-MRVPVSSYSA-N 0 1 193.254 0.019 1 0 ACAFMN [NH3+]Cc1cnn([O-])c1Br 95594100 169226982 /nfs/dbraw/zinc/22/69/82/169226982.db2.gz OCYMDCZUBPZMRQ-UHFFFAOYSA-N 0 1 192.016 0.342 1 0 ACAFMN N[C@@H]1C(=O)Cc2ccccc2C[C@@H]1O 96286132 169248897 /nfs/dbraw/zinc/24/88/97/169248897.db2.gz ABTXYSYFJHLJCV-ONGXEEELSA-N 0 1 191.230 0.043 1 0 ACAFMN O=C1C[C@@]2(C[C@@H]3CC[C@H](C2)[NH2+]3)O[N-]1 101551408 169382417 /nfs/dbraw/zinc/38/24/17/169382417.db2.gz PPGDEWWFJVKBQV-SRSLHRDFSA-N 0 1 182.223 0.091 1 0 ACAFMN CN1CCC=C(c2cnn(C)n2)C1 13739809 171028100 /nfs/dbraw/zinc/02/81/00/171028100.db2.gz BOOLVSGWJUFBES-UHFFFAOYSA-N 0 1 178.239 0.534 1 0 ACAFMN CN1CC=C(OC(=O)N(C)C)CC1 13651358 171028267 /nfs/dbraw/zinc/02/82/67/171028267.db2.gz HYXALWQOUGCQLC-UHFFFAOYSA-N 0 1 184.239 0.904 1 0 ACAFMN Fc1c(-c2nn[nH]n2)n[nH]c1C1CC1 28824293 171047675 /nfs/dbraw/zinc/04/76/75/171047675.db2.gz IALMENDAOFEPFH-UHFFFAOYSA-N 0 1 194.173 0.606 1 0 ACAFMN O=c1[n-]sc2c1CC[NH2+]CC2 28001106 171048070 /nfs/dbraw/zinc/04/80/70/171048070.db2.gz FMGALWVOSRWVLT-UHFFFAOYSA-N 0 1 170.237 0.537 1 0 ACAFMN c1cnc2c(c1)Cc1nn[nH]c1C2 45285617 171092295 /nfs/dbraw/zinc/09/22/95/171092295.db2.gz OKOFWKCIVUPRPW-UHFFFAOYSA-N 0 1 172.191 0.695 1 0 ACAFMN c1cnc2c(c1)Cc1[nH]nnc1C2 45285617 171092296 /nfs/dbraw/zinc/09/22/96/171092296.db2.gz OKOFWKCIVUPRPW-UHFFFAOYSA-N 0 1 172.191 0.695 1 0 ACAFMN CC(=O)OC1CCN(CC[18F])CC1 102090716 171146886 /nfs/dbraw/zinc/14/68/86/171146886.db2.gz LGIBFTXNELWMLC-LMANFOLPSA-N 0 1 188.233 0.983 1 0 ACAFMN