smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCC2(CC1)OC(=O)N(CC(N)=O)C2=O ZINC000000011060 173003447 /nfs/dbraw/zinc/00/34/47/173003447.db2.gz XUGJRRKIWFPXGG-UHFFFAOYSA-N 0 3 241.247 -1.085 1 0 BAAFHN O[C@@H]1CN2CCC[C@H](O)[C@H]2[C@@H](O)[C@@H]1O ZINC000003593056 183236159 /nfs/dbraw/zinc/23/61/59/183236159.db2.gz QTBDZCJQYXPZJL-KVEIKIFDSA-N 0 3 203.238 -2.092 1 0 BAAFHN O[C@@H]1CN2CCC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O ZINC000005600278 183235207 /nfs/dbraw/zinc/23/52/07/183235207.db2.gz QTBDZCJQYXPZJL-XDQCBXAXSA-N 0 3 203.238 -2.092 1 0 BAAFHN O[C@@H]1CCCN2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]12 ZINC000005600419 183209215 /nfs/dbraw/zinc/20/92/15/183209215.db2.gz QTBDZCJQYXPZJL-JGKVKWKGSA-N 0 3 203.238 -2.092 1 0 BAAFHN CN[C@@H]1C(O)[C@H](NC)[C@@H](O)C(O)[C@H]1O ZINC000005996518 560204187 /nfs/dbraw/zinc/20/41/87/560204187.db2.gz QRJMLIPXTTYRMQ-YWVWVNHFSA-N 0 3 206.242 -3.380 1 0 in-vitro BAAFHN CCCC[C@H]1N[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000013380492 169015105 /nfs/dbraw/zinc/01/51/05/169015105.db2.gz ZSNFEMNRWFDMNU-ZOZBQHSOSA-N 0 3 219.281 -1.408 1 0 BAAFHN Nc1ccc([C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O)cc1N ZINC000013545990 560219593 /nfs/dbraw/zinc/21/95/93/560219593.db2.gz YAYMFJWCRXEXGZ-YTWAJWBKSA-N 0 3 239.275 -1.422 1 0 in-vitro BAAFHN O[C@@H]1CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2[C@@H]1O ZINC000014616448 183245963 /nfs/dbraw/zinc/24/59/63/183245963.db2.gz KSWHMQGAWBUNLD-XAZAIFFQSA-N 0 3 205.210 -3.511 1 0 in-vivo BAAFHN CCCC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014917025 168977317 /nfs/dbraw/zinc/97/73/17/168977317.db2.gz ZSNFEMNRWFDMNU-CHHOWFRJSA-N 0 3 219.281 -1.408 1 0 BAAFHN Cc1nc(N)c(N2CCN(C[NH3+])CC2)c(=O)[n-]1 ZINC000019327939 132324567 /nfs/dbraw/zinc/32/45/67/132324567.db2.gz RZKWDPGBCLTDDG-UHFFFAOYSA-N 0 3 238.295 -1.301 1 0 BAAFHN CC(=O)SCCNC(=O)CNC(=O)[C@@H](C)N ZINC000026750140 187254793 /nfs/dbraw/zinc/25/47/93/187254793.db2.gz FLPLRTPCSJYVET-ZCFIWIBFSA-N 0 3 247.320 -1.154 1 0 BAAFHN NCC(=O)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026839571 181353441 /nfs/dbraw/zinc/35/34/41/181353441.db2.gz AVDOUEOFSCXBTB-HYCBYNFESA-N 0 3 236.224 -4.139 1 0 BAAFHN NCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026839575 181353559 /nfs/dbraw/zinc/35/35/59/181353559.db2.gz AVDOUEOFSCXBTB-NRMOLFOWSA-N 0 3 236.224 -4.139 1 0 BAAFHN NCC(=O)N[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000026839579 181354319 /nfs/dbraw/zinc/35/43/19/181354319.db2.gz AVDOUEOFSCXBTB-WBAUUHMWSA-N 0 3 236.224 -4.139 1 0 BAAFHN C[C@H]1N[C@@](CN)(CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000027074028 187254781 /nfs/dbraw/zinc/25/47/81/187254781.db2.gz AZXFRLATBKJXFM-HEIBUPTGSA-N 0 3 206.242 -3.249 1 0 BAAFHN CCCN1C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000028397364 169210440 /nfs/dbraw/zinc/21/04/40/169210440.db2.gz DUKKBXHYYSHSAI-UYXSQOIJSA-N 0 3 205.254 -1.844 1 0 BAAFHN CCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000028397368 169210433 /nfs/dbraw/zinc/21/04/33/169210433.db2.gz DUKKBXHYYSHSAI-XSPKLOCKSA-N 0 3 205.254 -1.844 1 0 BAAFHN O[C@H]1N[C@H](CNCc2ccccc2)[C@@H](O)[C@H]1O ZINC000028469099 183249691 /nfs/dbraw/zinc/24/96/91/183249691.db2.gz GTWDNIHZCBBNKH-DDHJBXDOSA-N 0 3 238.287 -1.212 1 0 BAAFHN OC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@@H](O)C[C@@H](CO)N12 ZINC000028654685 183131502 /nfs/dbraw/zinc/13/15/02/183131502.db2.gz FKQQQROPNALGDM-ARADLNFTSA-N 0 3 219.237 -3.121 1 0 BAAFHN OC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@H](O)C[C@@H](CO)N12 ZINC000028654695 183129772 /nfs/dbraw/zinc/12/97/72/183129772.db2.gz FKQQQROPNALGDM-ZLFMKPOPSA-N 0 3 219.237 -3.121 1 0 BAAFHN CC1=N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@]2(CN)S1 ZINC000029043323 168137742 /nfs/dbraw/zinc/13/77/42/168137742.db2.gz UYTGIRHCGLWEML-QMGXLNLGSA-N 0 3 248.304 -1.712 1 0 BAAFHN COCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C ZINC000029132558 174318503 /nfs/dbraw/zinc/31/85/03/174318503.db2.gz OXORFQAJXZWKQU-BZNPZCIMSA-N 0 3 205.254 -1.580 1 0 BAAFHN NCC(=O)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000029233203 181355440 /nfs/dbraw/zinc/35/54/40/181355440.db2.gz AVDOUEOFSCXBTB-JVEFNUALSA-N 0 3 236.224 -4.139 1 0 BAAFHN NCC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000029233211 181355872 /nfs/dbraw/zinc/35/58/72/181355872.db2.gz AVDOUEOFSCXBTB-KYEGTCRESA-N 0 3 236.224 -4.139 1 0 BAAFHN C[C@@H](O)[C@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000034946851 574414284 /nfs/dbraw/zinc/41/42/84/574414284.db2.gz ZOKVLMBYDSIDKG-PRJMDXOYSA-N 0 3 247.295 -1.607 1 0 endogenous,in-man BAAFHN C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000034946855 574414317 /nfs/dbraw/zinc/41/43/17/574414317.db2.gz ZOKVLMBYDSIDKG-BWZBUEFSSA-N 0 3 247.295 -1.607 1 0 endogenous,in-man BAAFHN NC[C@@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000036520035 181378931 /nfs/dbraw/zinc/37/89/31/181378931.db2.gz KIRAJPCFBZQPRU-RQJHMYQMSA-N 0 3 232.284 -2.029 1 0 BAAFHN C[C@@H](O)[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-] ZINC000069485947 571773657 /nfs/dbraw/zinc/77/36/57/571773657.db2.gz ZOKVLMBYDSIDKG-GJMOJQLCSA-N 0 3 247.295 -1.607 1 0 endogenous,in-vitro BAAFHN N=C(N)Nc1nc(N)nc2c1ncn2CCO ZINC000095589860 181191647 /nfs/dbraw/zinc/19/16/47/181191647.db2.gz RQLXVZVUCTVUTR-UHFFFAOYSA-N 0 3 236.239 -1.294 1 0 BAAFHN N[C@H](CCCC[NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100387500 574417952 /nfs/dbraw/zinc/41/79/52/574417952.db2.gz CYXGAENENUQKFB-ZCFIWIBFSA-N 0 3 233.268 -1.164 1 0 endogenous,in-vitro BAAFHN N[C@@H](CCCC[NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100387504 574417938 /nfs/dbraw/zinc/41/79/38/574417938.db2.gz CYXGAENENUQKFB-LURJTMIESA-N 0 3 233.268 -1.164 1 0 endogenous,in-vitro BAAFHN NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](N)[C@H]2O)n1 ZINC000169319708 181313968 /nfs/dbraw/zinc/31/39/68/181313968.db2.gz MJHMXONQSUJWOR-AFCXAGJDSA-N 0 3 243.223 -3.045 1 0 BAAFHN NC(=O)c1ncnn1[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O ZINC000169319713 181313941 /nfs/dbraw/zinc/31/39/41/181313941.db2.gz SKDWPACQWJERKL-AFCXAGJDSA-N 0 3 243.223 -3.045 1 0 BAAFHN