smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C(=O)C(=O)[C@@H](O)[C@@H](O)CO 1530152 571680029 /nfs/dbraw/zinc/68/00/29/571680029.db2.gz GJQWCDSAOUMKSE-HRFVKAFMSA-N -1 0 192.123 -3.077 10 10 endogenous,in-man AACERM O=C1C(O)=C([O-])[C@H](CO)O[C@@H]1O 14438808 572004269 /nfs/dbraw/zinc/00/42/69/572004269.db2.gz HWTWYYQIKNSYOA-VPGXFDHMSA-N -1 0 176.124 -2.805 10 10 AACERM CC(=O)[N-]C1=NN(C)C(=O)C1=O 34538525 572090739 /nfs/dbraw/zinc/09/07/39/572090739.db2.gz CPPOQBXSPJTYCD-UHFFFAOYSA-N -1 0 169.140 -1.523 10 10 AACERM O=C1C(O)=C([O-])C(O)=C1O 59229704 572968652 /nfs/dbraw/zinc/96/86/52/572968652.db2.gz UUBWWQIMEJSBBR-LWMBPPNESA-N -1 0 144.082 -2.571 10 10 AACERM O=c1cc(O)n(-c2nn[nH]n2)[n-]1 222843215 573178847 /nfs/dbraw/zinc/17/88/47/573178847.db2.gz SKQGGMAFKLIERD-UHFFFAOYSA-N -1 0 168.116 -2.032 10 10 AACERM O=C1CO[C@@H](CO)C([O-])=C1O 104863143 573231979 /nfs/dbraw/zinc/23/19/79/573231979.db2.gz TWCWUQMIUSOTJY-NJGYIYPDSA-N -1 0 160.125 -2.123 10 10 AACERM O=C1CO[C@@H](CO)C([O-])=C1O 104863150 573232030 /nfs/dbraw/zinc/23/20/30/573232030.db2.gz TWCWUQMIUSOTJY-UJURSFKZSA-N -1 0 160.125 -2.123 10 10 AACERM CN1CC(=O)C(=O)[C@@H]1CC(=O)[O-] 238327703 573265075 /nfs/dbraw/zinc/26/50/75/573265075.db2.gz AWEOEEAEMRTNGN-BYPYZUCNSA-N -1 0 171.152 -1.087 10 10 AACERM CN1CC(=O)C(=O)[C@H]1CC(=O)[O-] 238327712 573266933 /nfs/dbraw/zinc/26/69/33/573266933.db2.gz AWEOEEAEMRTNGN-SCSAIBSYSA-N -1 0 171.152 -1.087 10 10 AACERM O=C1C(O)=C([O-])[C@H](O)[C@@H](O)[C@H]1O 101869559 573884755 /nfs/dbraw/zinc/88/47/55/573884755.db2.gz CHBOOQANOWFPGB-AJSXGEPRSA-N -1 0 176.124 -3.418 10 10 AACERM CO[C@H]1OCC(=O)C(O)=C1[O-] 100208147 168220153 /nfs/dbraw/zinc/22/01/53/168220153.db2.gz NZNBGXISUFYFSF-WDSKDSINSA-N -1 0 160.125 -1.512 10 10 AACERM CO[C@H]1OCC(=O)C(O)=C1[O-] 100208157 168220945 /nfs/dbraw/zinc/22/09/45/168220945.db2.gz NZNBGXISUFYFSF-RITPCOANSA-N -1 0 160.125 -1.512 10 10 AACERM O=C1C(O)=C([O-])[C@H]1O 34120430 169365875 /nfs/dbraw/zinc/36/58/75/169365875.db2.gz LOXKJXLULTVXGW-JCYAYHJZSA-N -1 0 116.072 -2.140 10 10 AACERM O=C1C(O)=C([O-])[C@@H]1O 34120429 169365892 /nfs/dbraw/zinc/36/58/92/169365892.db2.gz LOXKJXLULTVXGW-LWMBPPNESA-N -1 0 116.072 -2.140 10 10 AACERM O=C1C(O)=C([O-])[C@H]1O 34120428 169366011 /nfs/dbraw/zinc/36/60/11/169366011.db2.gz LOXKJXLULTVXGW-XIXRPRMCSA-N -1 0 116.072 -2.140 10 10 AACERM O=C1CC([O-])=C1O 98083550 169380768 /nfs/dbraw/zinc/38/07/68/169380768.db2.gz YNWBKXOSXCJJBO-UWTATZPHSA-N -1 0 100.073 -1.111 10 10 AACERM O=C1CC([O-])=C1O 103159239 169382432 /nfs/dbraw/zinc/38/24/32/169382432.db2.gz YNWBKXOSXCJJBO-REOHCLBHSA-N -1 0 100.073 -1.111 10 10 AACERM O=C1C=c2cc(C(=O)[O-])[nH]c2=CC1=O 56874819 171134988 /nfs/dbraw/zinc/13/49/88/171134988.db2.gz FXURFKFOPCZEKG-UHFFFAOYSA-N -1 0 191.142 -1.574 10 10 in-vitro AACERM O=C([O-])C(=O)C(=O)[C@H](O)[C@@H](O)CO 30725382 171225505 /nfs/dbraw/zinc/22/55/05/171225505.db2.gz GJQWCDSAOUMKSE-STHAYSLISA-N -1 0 192.123 -3.077 10 10 endogenous,in-man AACERM C[C@H]1OCC(=O)C(O)=C1[O-] 238495780 344809346 /nfs/dbraw/zinc/80/93/46/344809346.db2.gz ZNVPDAPIKJFTLK-WUJLRWPWSA-N -1 0 144.126 -1.096 10 10 AACERM C[C@H]1OCC(=O)C(O)=C1[O-] 238495762 344809428 /nfs/dbraw/zinc/80/94/28/344809428.db2.gz ZNVPDAPIKJFTLK-NQXXGFSBSA-N -1 0 144.126 -1.096 10 10 AACERM CCNC=C1C(=O)[N-]C(=O)NC1=O 307642557 346164181 /nfs/dbraw/zinc/16/41/81/346164181.db2.gz KHDRHLLWAFSJOJ-UHFFFAOYSA-N -1 0 183.167 -1.154 10 10 AACERM C[C@@H]1OCC(=O)C(O)=C1[O-] 238409326 351821332 /nfs/dbraw/zinc/82/13/32/351821332.db2.gz ZNVPDAPIKJFTLK-WVZVXSGGSA-N -1 0 144.126 -1.096 10 10 AACERM C[C@@H]1OCC(=O)C(O)=C1[O-] 238409341 351821407 /nfs/dbraw/zinc/82/14/07/351821407.db2.gz ZNVPDAPIKJFTLK-UCORVYFPSA-N -1 0 144.126 -1.096 10 10 AACERM O=C1CO[C@H](CO)C([O-])=C1O 104863139 573230421 /nfs/dbraw/zinc/23/04/21/573230421.db2.gz TWCWUQMIUSOTJY-XINAWCOVSA-N -1 0 160.125 -2.123 10 10 AACERM CO[C@H]1C(=O)C(O)=C1[O-] 238359851 573329656 /nfs/dbraw/zinc/32/96/56/573329656.db2.gz JOJKVNWIEKZELO-NQXXGFSBSA-N -1 0 130.099 -1.486 10 10 AACERM CO[C@@H]1C(=O)C(O)=C1[O-] 238388433 573400231 /nfs/dbraw/zinc/40/02/31/573400231.db2.gz JOJKVNWIEKZELO-UCORVYFPSA-N -1 0 130.099 -1.486 10 10 AACERM NC(=O)c1sc(=S)[nH]c1[O-] 215382212 573795534 /nfs/dbraw/zinc/79/55/34/573795534.db2.gz NNCXQGZPBYOJFY-SFOWXEAESA-N -1 0 176.222 -1.012 10 10 AACERM CO[C@H]1C(=O)C(O)=C1[O-] 238355610 573339128 /nfs/dbraw/zinc/33/91/28/573339128.db2.gz JOJKVNWIEKZELO-WVZVXSGGSA-N -1 0 130.099 -1.486 10 10 AACERM CO[C@@H]1C(=O)C(O)=C1[O-] 238391756 573423551 /nfs/dbraw/zinc/42/35/51/573423551.db2.gz JOJKVNWIEKZELO-WUJLRWPWSA-N -1 0 130.099 -1.486 10 10 AACERM O=C1C[C@@H](O)[C@H](O)C([O-])=C1O 100068495 573770953 /nfs/dbraw/zinc/77/09/53/573770953.db2.gz SHFQRUVRUBHHRE-CJPQEGFPSA-N -1 0 160.125 -2.389 10 10 in-vitro AACERM O=C1CO[C@H](CO)C([O-])=C1O 100190405 573776348 /nfs/dbraw/zinc/77/63/48/573776348.db2.gz TWCWUQMIUSOTJY-INEUFUBQSA-N -1 0 160.125 -2.123 10 10 in-vitro AACERM O=C1C[C@H](O)[C@@H](O)C([O-])=C1O 100205982 573776619 /nfs/dbraw/zinc/77/66/19/573776619.db2.gz SHFQRUVRUBHHRE-DJSBZWDSSA-N -1 0 160.125 -2.389 10 10 in-vitro AACERM NC(=O)c1sc(=S)[nH]c1[O-] 215382171 573793686 /nfs/dbraw/zinc/79/36/86/573793686.db2.gz NNCXQGZPBYOJFY-PVQJCKRUSA-N -1 0 176.222 -1.012 10 10 AACERM O=C1C[C@H](O)[C@H](O)C([O-])=C1O 100617522 573812239 /nfs/dbraw/zinc/81/22/39/573812239.db2.gz SHFQRUVRUBHHRE-KNCIQQCDSA-N -1 0 160.125 -2.389 10 10 AACERM O=C1C(O)=C([O-])[C@@H](CO)O[C@H]1O 14438806 560221368 /nfs/dbraw/zinc/22/13/68/560221368.db2.gz HWTWYYQIKNSYOA-ULKCASBJSA-N -1 0 176.124 -2.805 10 10 in-vitro AACERM O=C1C(O)=C([O-])[C@@H](CO)O[C@@H]1O 14438810 560221447 /nfs/dbraw/zinc/22/14/47/560221447.db2.gz HWTWYYQIKNSYOA-SAMGZKJBSA-N -1 0 176.124 -2.805 10 10 in-vitro AACERM