smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216910305 241219606 /nfs/dbraw/zinc/21/96/06/241219606.db2.gz GYIRVNLMJBKOSQ-LLVKDONJSA-N 1 0 336.388 1.771 40 70 EDIBRO C[NH+]1CCC(NC(=O)c2ccc(NS(C)(=O)=O)c(Cl)c2)CC1 ZINC000217022519 536343599 /nfs/dbraw/zinc/34/35/99/536343599.db2.gz LGPABUSVLWSEKK-UHFFFAOYSA-N 1 0 345.852 1.536 40 70 EDIBRO C[C@@H](NC(=O)CC1CC[NH+](C)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000216905510 241220298 /nfs/dbraw/zinc/22/02/98/241220298.db2.gz PNJUTINFBMCAHD-CYBMUJFWSA-N 1 0 338.473 1.999 40 70 EDIBRO COc1ccc(S(=O)(=O)N(CC(N)=[NH2+])c2cccc(OC)c2)cc1 ZINC000217351309 241244354 /nfs/dbraw/zinc/24/43/54/241244354.db2.gz ZFKUIKBSAMSLNV-UHFFFAOYSA-N 1 0 349.412 1.835 40 70 EDIBRO COCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216910126 536587805 /nfs/dbraw/zinc/58/78/05/536587805.db2.gz NYIFDVFQIQPCAW-CQSZACIVSA-N 1 0 333.432 1.733 40 70 EDIBRO Cc1cc(C)cc(O[C@H](C)C(=O)NCCCN2CC[NH+](C)CC2)c1 ZINC000217033428 241233397 /nfs/dbraw/zinc/23/33/97/241233397.db2.gz IYAHZFSLPGCHAB-QGZVFWFLSA-N 1 0 333.476 1.824 40 70 EDIBRO C[N@@H+]1C[C@@]2(C)CN(C(=S)NC(=O)c3ccccc3)C[C@@](C)(C1)[C@H]2O ZINC000217837071 241277600 /nfs/dbraw/zinc/27/76/00/241277600.db2.gz IBVLDUKDULBWAB-XGWQRUHWSA-N 1 0 347.484 1.336 40 70 EDIBRO Cc1cc(C)cc(O[C@@H](C)C(=O)NCCCN2CC[NH+](C)CC2)c1 ZINC000217033377 241234290 /nfs/dbraw/zinc/23/42/90/241234290.db2.gz IYAHZFSLPGCHAB-KRWDZBQOSA-N 1 0 333.476 1.824 40 70 EDIBRO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2cc(=O)n3ccccc3n2)C1 ZINC000217561139 241258903 /nfs/dbraw/zinc/25/89/03/241258903.db2.gz FOTVPNZLEBNJSY-LSDHHAIUSA-N 1 0 348.406 1.476 40 70 EDIBRO Cc1cc(=O)c(O)c(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)n1C ZINC000217556300 241258941 /nfs/dbraw/zinc/25/89/41/241258941.db2.gz VVBYSEHYHBKYKN-UONOGXRCSA-N 1 0 341.411 1.180 40 70 EDIBRO Cc1cc(C)c(C)c(OCC(=O)NCCCN2CC[NH+](C)CC2)c1 ZINC000217012257 241229522 /nfs/dbraw/zinc/22/95/22/241229522.db2.gz GCFKRYQJPIGVFE-UHFFFAOYSA-N 1 0 333.476 1.744 40 70 EDIBRO C[NH+]1CCC(CCNC(=O)c2ccc(N3CCOCC3)cc2)CC1 ZINC000216945536 241226979 /nfs/dbraw/zinc/22/69/79/241226979.db2.gz GBZBGZKPIFEAIG-UHFFFAOYSA-N 1 0 331.460 1.985 40 70 EDIBRO COc1ccc(N(CC(N)=[NH2+])S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000217352498 241243447 /nfs/dbraw/zinc/24/34/47/241243447.db2.gz LZFMHXXCTJKOPS-UHFFFAOYSA-N 1 0 337.376 1.966 40 70 EDIBRO C[NH+]1CCC(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)CC1 ZINC000216895995 536336658 /nfs/dbraw/zinc/33/66/58/536336658.db2.gz QJLFSCWSZPRUBQ-UHFFFAOYSA-N 1 0 345.443 1.829 40 70 EDIBRO COc1cc(OC)cc(OCC(=O)NCCC2CC[NH+](C)CC2)c1 ZINC000217010326 241229189 /nfs/dbraw/zinc/22/91/89/241229189.db2.gz JPKSYOKGEJKQAB-UHFFFAOYSA-N 1 0 336.432 1.931 40 70 EDIBRO COC(=O)c1cc(NC(=O)CC2CC[NH+](C)CC2)cc(C(=O)OC)c1 ZINC000216897166 536529719 /nfs/dbraw/zinc/52/97/19/536529719.db2.gz FZGQIPHGQQLNLI-UHFFFAOYSA-N 1 0 348.399 1.930 40 70 EDIBRO Cc1ccc(C)c(O[C@@H](C)C(=O)NCCCN2CC[NH+](C)CC2)c1 ZINC000217015009 241231010 /nfs/dbraw/zinc/23/10/10/241231010.db2.gz YNUVIPVULKQPFH-KRWDZBQOSA-N 1 0 333.476 1.824 40 70 EDIBRO Cc1ccc(C)c(O[C@H](C)C(=O)NCCCN2CC[NH+](C)CC2)c1 ZINC000217015050 241231575 /nfs/dbraw/zinc/23/15/75/241231575.db2.gz YNUVIPVULKQPFH-QGZVFWFLSA-N 1 0 333.476 1.824 40 70 EDIBRO COc1ccc(S(=O)(=O)N(CC(N)=[NH2+])c2ccccc2F)cc1 ZINC000217351412 241244317 /nfs/dbraw/zinc/24/43/17/241244317.db2.gz LPNJIUXDDIVGOD-UHFFFAOYSA-N 1 0 337.376 1.966 40 70 EDIBRO COc1ccccc1O[C@H](C)C(=O)NCCCN1CC[NH+](C)CC1 ZINC000217031982 241233088 /nfs/dbraw/zinc/23/30/88/241233088.db2.gz ZNTVNVYCFIMTTO-OAHLLOKOSA-N 1 0 335.448 1.216 40 70 EDIBRO COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216910341 241219946 /nfs/dbraw/zinc/21/99/46/241219946.db2.gz GYIRVNLMJBKOSQ-NSHDSACASA-N 1 0 336.388 1.771 40 70 EDIBRO C[NH+]1CCC(CCNC(=O)c2ccc(NS(C)(=O)=O)cc2)CC1 ZINC000216940076 241225657 /nfs/dbraw/zinc/22/56/57/241225657.db2.gz GGPVLSVLWYBPBB-UHFFFAOYSA-N 1 0 339.461 1.520 40 70 EDIBRO Cc1ccc(O[C@@H](C)C(=O)NCCCN2CC[NH+](C)CC2)cc1C ZINC000217032404 241232171 /nfs/dbraw/zinc/23/21/71/241232171.db2.gz QTHPUWRWNPDYDV-KRWDZBQOSA-N 1 0 333.476 1.824 40 70 EDIBRO C[C@H](NC(=O)CC1CC[NH+](C)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000216905540 241220210 /nfs/dbraw/zinc/22/02/10/241220210.db2.gz PNJUTINFBMCAHD-ZDUSSCGKSA-N 1 0 338.473 1.999 40 70 EDIBRO C[NH+]1CCC(C(=O)NCc2ccccc2CN2CCCC2=O)CC1 ZINC000216924118 241223057 /nfs/dbraw/zinc/22/30/57/241223057.db2.gz HIADHFPGIUBABT-UHFFFAOYSA-N 1 0 329.444 1.767 40 70 EDIBRO COCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216910156 536588118 /nfs/dbraw/zinc/58/81/18/536588118.db2.gz NYIFDVFQIQPCAW-AWEZNQCLSA-N 1 0 333.432 1.733 40 70 EDIBRO C[NH+]1CCC(NC(=O)c2cnc3sc4c(n3c2=O)CCCC4)CC1 ZINC000216844045 277030517 /nfs/dbraw/zinc/03/05/17/277030517.db2.gz FCNJBCQGRUNLMS-UHFFFAOYSA-N 1 0 346.456 1.459 40 70 EDIBRO CC[C@H](Oc1ccccc1OC)C(=O)NCCCN1CC[NH+](C)CC1 ZINC000217033890 241234265 /nfs/dbraw/zinc/23/42/65/241234265.db2.gz JMDIXHFTJGFSFJ-INIZCTEOSA-N 1 0 349.475 1.606 40 70 EDIBRO C[NH+]1CCC(CCNC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)CC1 ZINC000217014328 273868471 /nfs/dbraw/zinc/86/84/71/273868471.db2.gz SPUKTOZCAJNEID-IYBDPMFKSA-N 1 0 347.459 1.176 40 70 EDIBRO COc1ccccc1O[C@@H](C)C(=O)NCCCN1CC[NH+](C)CC1 ZINC000217031942 241233179 /nfs/dbraw/zinc/23/31/79/241233179.db2.gz ZNTVNVYCFIMTTO-HNNXBMFYSA-N 1 0 335.448 1.216 40 70 EDIBRO CC[C@H](Oc1ccc(C)cc1)C(=O)NCCCN1CC[NH+](C)CC1 ZINC000217034681 536045629 /nfs/dbraw/zinc/04/56/29/536045629.db2.gz HIFWDWJNOBVTBT-SFHVURJKSA-N 1 0 333.476 1.906 40 70 EDIBRO C[NH+]1CCC(C(=O)Nc2ccccc2C(=O)N2CCOCC2)CC1 ZINC000216920807 536334897 /nfs/dbraw/zinc/33/48/97/536334897.db2.gz KPYOYVUMWMVNCV-UHFFFAOYSA-N 1 0 331.416 1.439 40 70 EDIBRO