smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1csc([C@H]2COCCN2Cc2c([O-])ccc(Cl)c2F)n1 ZINC000191536451 1036412528 /nfs/dbraw/zinc/41/25/28/1036412528.db2.gz NBVOLTABTZFBSW-GFCCVEGCSA-N -1 0 342.823 3.523 10 10 EHCERM Cc1nnc([C@H](N[C@@H](C)c2ccc(F)c(F)c2[O-])c2ccccc2)[nH]1 ZINC000187694666 1035876348 /nfs/dbraw/zinc/87/63/48/1035876348.db2.gz LULNREAJSVUJDC-MGPLVRAMSA-N -1 0 344.365 3.537 10 10 EHCERM Cc1csc([C@@H]2COCCN2Cc2c([O-])ccc(Cl)c2F)n1 ZINC000191536437 1036412819 /nfs/dbraw/zinc/41/28/19/1036412819.db2.gz NBVOLTABTZFBSW-LBPRGKRZSA-N -1 0 342.823 3.523 10 10 EHCERM Cc1nc([C@H](NCc2cccc(Cl)c2[O-])c2ccccc2F)no1 ZINC000182245301 1032080906 /nfs/dbraw/zinc/08/09/06/1032080906.db2.gz GPSNJPGBAAYIQF-OAHLLOKOSA-N -1 0 347.777 3.755 10 10 EHCERM COC(=O)c1sc2c(cnc3cc(Br)ccc23)c1[O-] ZINC000053994606 201130593 /nfs/dbraw/zinc/13/05/93/201130593.db2.gz LRTBYHJQRJKXDR-UHFFFAOYSA-N -1 0 338.182 3.704 10 10 EHCERM Cc1nnc([C@H](N[C@H](C)c2ccc(F)c(F)c2[O-])c2ccccc2)[nH]1 ZINC000187694702 1035877194 /nfs/dbraw/zinc/87/71/94/1035877194.db2.gz LULNREAJSVUJDC-QLJPJBMISA-N -1 0 344.365 3.537 10 10 EHCERM CC(C)c1nc2n(n1)CCC[C@H]2NCc1c([O-])ccc(Cl)c1F ZINC000191308021 1036363292 /nfs/dbraw/zinc/36/32/92/1036363292.db2.gz UUOXHXTWABAHEQ-GFCCVEGCSA-N -1 0 338.814 3.524 10 10 EHCERM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(C)cc3)C2=O)cc1 ZINC000000076802 524392772 /nfs/dbraw/zinc/39/27/72/524392772.db2.gz QSBIZMVOTZGKLS-WJDWOHSUSA-N -1 0 336.347 3.510 10 10 EHCERM C[C@@H](NCc1ncc(-c2ccccc2)cn1)c1ccc(F)c(F)c1[O-] ZINC000187920019 1035869677 /nfs/dbraw/zinc/86/96/77/1035869677.db2.gz APKJUDGDRWNYRZ-GFCCVEGCSA-N -1 0 341.361 3.978 10 10 EHCERM COc1ccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)c(OC)c1 ZINC000254341362 201187769 /nfs/dbraw/zinc/18/77/69/201187769.db2.gz BDPUFQZQVPHSCM-KRWDZBQOSA-N -1 0 338.367 3.579 10 10 EHCERM Cc1cccc(C=C2SC(Nc3cccc(C(=O)[O-])c3)=NC2=O)c1 ZINC000016904430 211940209 /nfs/dbraw/zinc/94/02/09/211940209.db2.gz ZXEGSBITZOTHHQ-DHDCSXOGSA-N -1 0 338.388 3.776 10 10 EHCERM C[N@@H+]1CCC[C@H]1c1c([O-])cc2oc(-c3ccccc3)cc(=O)c2c1[O-] ZINC000000900050 560179388 /nfs/dbraw/zinc/17/93/88/560179388.db2.gz OTHGANFGYSWHJH-ZDUSSCGKSA-N -1 0 337.375 3.638 10 10 in-vitro EHCERM Cc1nnc([C@@H](N[C@@H](C)c2ccc(F)c(F)c2[O-])c2ccccc2)[nH]1 ZINC000187694684 1035876211 /nfs/dbraw/zinc/87/62/11/1035876211.db2.gz LULNREAJSVUJDC-QFYYESIMSA-N -1 0 344.365 3.537 10 10 EHCERM C[N@@H+]1CCC[C@@H]1c1c([O-])cc2oc(-c3ccccc3)cc(=O)c2c1[O-] ZINC000000900054 560179427 /nfs/dbraw/zinc/17/94/27/560179427.db2.gz OTHGANFGYSWHJH-CYBMUJFWSA-N -1 0 337.375 3.638 10 10 in-vitro EHCERM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(F)cc2)C1=O ZINC000103222211 219271515 /nfs/dbraw/zinc/27/15/15/219271515.db2.gz ZRFCOENCMJOTLV-GXDHUFHOSA-N -1 0 339.326 3.553 10 10 EHCERM Cc1nnc([C@@H](N[C@H](C)c2ccc(F)c(F)c2[O-])c2ccccc2)[nH]1 ZINC000187694721 1035877894 /nfs/dbraw/zinc/87/78/94/1035877894.db2.gz LULNREAJSVUJDC-HWPZZCPQSA-N -1 0 344.365 3.537 10 10 EHCERM Cc1ccc(/C=C2\SC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)o1 ZINC000019891043 212079887 /nfs/dbraw/zinc/07/98/87/212079887.db2.gz PXCSNQNHWZLQOR-JYRVWZFOSA-N -1 0 345.401 3.692 10 10 EHCERM Cc1oc(C(=O)[O-])cc1COc1c(F)cccc1Br ZINC000707054745 977374681 /nfs/dbraw/zinc/37/46/81/977374681.db2.gz IIXNNMFPSMPMKU-UHFFFAOYSA-N -1 0 329.121 3.767 10 10 EHCERM O=C([O-])c1ccccc1C=C1SC(Nc2ccc(F)cc2)=NC1=O ZINC000016905166 211941243 /nfs/dbraw/zinc/94/12/43/211941243.db2.gz KGOWMLHNWNSNGC-NTEUORMPSA-N -1 0 342.351 3.606 10 10 EHCERM CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccs3)C2=O)cc1 ZINC000005727496 563547354 /nfs/dbraw/zinc/54/73/54/563547354.db2.gz COIAMQBDCKRMBY-GDNBJRDFSA-N -1 0 340.404 3.538 10 10 EHCERM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=CC=Cc3ccco3)C2=O)c1 ZINC000020345283 563858962 /nfs/dbraw/zinc/85/89/62/563858962.db2.gz PCXJQWHDXBGRHP-JLJGJNDSSA-N -1 0 336.347 3.959 10 10 EHCERM CC(C)c1nc2n(n1)CCC[C@@H]2NCc1c([O-])ccc(Cl)c1F ZINC000191308004 1036362876 /nfs/dbraw/zinc/36/28/76/1036362876.db2.gz UUOXHXTWABAHEQ-LBPRGKRZSA-N -1 0 338.814 3.524 10 10 EHCERM CC(C)[C@H](C(=O)[O-])N1C(=O)/C(=C\C=C\c2ccccc2)SC1=S ZINC000026771428 564088885 /nfs/dbraw/zinc/08/88/85/564088885.db2.gz QHTXHOWMEWCNTQ-PZFOMHLASA-N -1 0 347.461 3.553 10 10 EHCERM CC(C)[C@@H](C(=O)[O-])N1C(=O)/C(=C\C=C\c2ccccc2)SC1=S ZINC000026771427 564088886 /nfs/dbraw/zinc/08/88/86/564088886.db2.gz QHTXHOWMEWCNTQ-CKGTYOARSA-N -1 0 347.461 3.553 10 10 EHCERM C[C@H](NCc1ncc(-c2ccccc2)cn1)c1ccc(F)c(F)c1[O-] ZINC000187919990 1035869785 /nfs/dbraw/zinc/86/97/85/1035869785.db2.gz APKJUDGDRWNYRZ-LBPRGKRZSA-N -1 0 341.361 3.978 10 10 EHCERM Cc1nc([C@@H](NCc2cccc(Cl)c2[O-])c2ccccc2F)no1 ZINC000182245317 1032082555 /nfs/dbraw/zinc/08/25/55/1032082555.db2.gz GPSNJPGBAAYIQF-HNNXBMFYSA-N -1 0 347.777 3.755 10 10 EHCERM CCOc1cc2ncc3c([O-])c(C(=O)OC)sc3c2cc1OCC ZINC000053994689 214210271 /nfs/dbraw/zinc/21/02/71/214210271.db2.gz PBUBWVYCXDBSRB-UHFFFAOYSA-N -1 0 347.392 3.739 10 10 EHCERM Cc1ccccc1C=C1SC(Nc2cccc(C(=O)[O-])c2)=NC1=O ZINC000016904428 211940041 /nfs/dbraw/zinc/94/00/41/211940041.db2.gz IDUGUJACULOMAC-GDNBJRDFSA-N -1 0 338.388 3.776 10 10 EHCERM C[C@H](Nc1ccccc1C(=O)c1ccc(Br)cc1)C(=O)[O-] ZINC000053044880 214161770 /nfs/dbraw/zinc/16/17/70/214161770.db2.gz PQFLVBSSTNVABR-JTQLQIEISA-N -1 0 348.196 3.565 10 10 EHCERM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/C=C/c1ccccc1 ZINC000103605415 219316734 /nfs/dbraw/zinc/31/67/34/219316734.db2.gz KGRQDYPSOXAJLZ-HYZSBJHASA-N -1 0 332.359 3.747 10 10 EHCERM [O-]c1ccc(Cl)c(F)c1CNCc1ncc(-c2ccccc2)cn1 ZINC000191601170 1036420431 /nfs/dbraw/zinc/42/04/31/1036420431.db2.gz FZMJOULZVRZOLJ-UHFFFAOYSA-N -1 0 343.789 3.932 10 10 EHCERM COc1ccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)c(OC)c1 ZINC000254341367 536713541 /nfs/dbraw/zinc/71/35/41/536713541.db2.gz BDPUFQZQVPHSCM-QGZVFWFLSA-N -1 0 338.367 3.579 10 10 EHCERM O=c1c(Cc2ccccc2)c([O-])n(-c2ccccc2)n1-c1ccccc1 ZINC000100120912 219091773 /nfs/dbraw/zinc/09/17/73/219091773.db2.gz GSTJUQAYAGGXPJ-UHFFFAOYSA-N -1 0 342.398 3.840 10 10 EHCERM N=c1ccccn1-c1ccc(NN=C2C=CC(=O)C(C(=O)[O-])=C2)cc1 ZINC000103594886 219316078 /nfs/dbraw/zinc/31/60/78/219316078.db2.gz MPAOEFAYUQSYFI-FTRZRGPSSA-N -1 0 334.335 3.776 10 10 in-vitro EHCERM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1 ZINC000004982640 210347698 /nfs/dbraw/zinc/34/76/98/210347698.db2.gz KTCBIEZBSUXWRM-GZTJUZNOSA-N -1 0 336.351 3.622 10 10 EHCERM Cc1oc(C(=O)[O-])cc1COc1ccc(C)cc1Br ZINC000011945578 211274289 /nfs/dbraw/zinc/27/42/89/211274289.db2.gz ZJFZGPLHQCDJCQ-UHFFFAOYSA-N -1 0 325.158 3.936 10 10 EHCERM O=C([O-])c1cccc(NCc2cc(Br)cc(F)c2O)c1 ZINC000715766269 977782849 /nfs/dbraw/zinc/78/28/49/977782849.db2.gz PPGYYKCWJQOXCH-UHFFFAOYSA-N -1 0 340.148 3.604 10 10 EHCERM CC(=C/c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)[O-])C1=O ZINC000001870868 563415170 /nfs/dbraw/zinc/41/51/70/563415170.db2.gz CEKGMWZDBWCZMS-CIRQKMMASA-N -1 0 347.461 3.699 10 10 EHCERM Cc1ccc(C=C2SC(Nc3cc(C)ccc3C(=O)[O-])=NC2=O)o1 ZINC000016904169 211940163 /nfs/dbraw/zinc/94/01/63/211940163.db2.gz BWEZNHYIQOLDHW-ZSOIEALJSA-N -1 0 342.376 3.677 10 10 EHCERM