smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(=O)Nc1ccc(OCC(N)=[NH2+])cc1 ZINC000217370845 188008678 /nfs/dbraw/zinc/00/86/78/188008678.db2.gz HMCRKKKMOZSLMM-UHFFFAOYSA-N 1 0 221.260 1.350 40 70 BDIBRO NC(=[NH2+])[C@@H]1CCCN(C(=O)c2ccccc2F)C1 ZINC000217358611 181192813 /nfs/dbraw/zinc/19/28/13/181192813.db2.gz UVKFHYBXMJVAAG-SECBINFHSA-N 1 0 249.289 1.614 40 70 BDIBRO COc1cc(C(C)=O)ccc1OCC(N)=[NH2+] ZINC000217368412 174950876 /nfs/dbraw/zinc/95/08/76/174950876.db2.gz DAJIXOAMGUNZLT-UHFFFAOYSA-N 1 0 222.244 1.213 40 70 BDIBRO Cc1ccc(C(=O)N2CCC[C@@H](C(N)=[NH2+])C2)cc1 ZINC000217358086 178387757 /nfs/dbraw/zinc/38/77/57/178387757.db2.gz LCZSHDZNTXVPAV-GFCCVEGCSA-N 1 0 245.326 1.783 40 70 BDIBRO NC(=[NH2+])C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000217356591 181186607 /nfs/dbraw/zinc/18/66/07/181186607.db2.gz OLCOJAUQJYOZSI-UHFFFAOYSA-N 1 0 249.289 1.614 40 70 BDIBRO C(=NCCN1CCOCC1)=NC1CCCCC1 ZINC000008034767 560206692 /nfs/dbraw/zinc/20/66/92/560206692.db2.gz XNPOFXIBHOVFFH-UHFFFAOYSA-N 1 0 237.347 1.825 40 70 in-vitro BDIBRO COC(=O)c1ccc(C)cc1OCC(N)=[NH2+] ZINC000217374556 385880987 /nfs/dbraw/zinc/88/09/87/385880987.db2.gz UTHIHIQIFRRNCE-UHFFFAOYSA-N 1 0 222.244 1.096 40 70 BDIBRO CCC(=O)c1ccc(OCC(N)=[NH2+])cc1 ZINC000217369451 168255612 /nfs/dbraw/zinc/25/56/12/168255612.db2.gz BITCBYCRJPAHME-UHFFFAOYSA-N 1 0 206.245 1.594 40 70 BDIBRO CCOCCCNC(=O)CC1CC[NH+](C)CC1 ZINC000216895069 170376062 /nfs/dbraw/zinc/37/60/62/170376062.db2.gz KEDMNKXNVKIOOB-UHFFFAOYSA-N 1 0 242.363 1.261 40 70 BDIBRO CCC(=O)Nc1ccccc1OCC(N)=[NH2+] ZINC000217370394 168247107 /nfs/dbraw/zinc/24/71/07/168247107.db2.gz ORSATYVTBZUEPR-UHFFFAOYSA-N 1 0 221.260 1.350 40 70 BDIBRO Cc1ncncc1-c1nnc(C2CC[NH2+]CC2)o1 ZINC000216641312 180291949 /nfs/dbraw/zinc/29/19/49/180291949.db2.gz NMAYRDULXBBVEH-UHFFFAOYSA-N 1 0 245.286 1.302 40 70 BDIBRO OC12CC3CC(C1)C1([NH2+]CCS1)C(C3)C2 ZINC000217481264 183218441 /nfs/dbraw/zinc/21/84/41/183218441.db2.gz CVRGPYJEPQFMMH-ZZIJQQEUSA-N 1 0 225.357 1.590 40 70 BDIBRO CCc1ccc(OCC(N)=[NH2+])c(OC)c1 ZINC000217374034 388569876 /nfs/dbraw/zinc/56/98/76/388569876.db2.gz IYZGYWMWOUDZLQ-UHFFFAOYSA-N 1 0 208.261 1.572 40 70 BDIBRO NC(=[NH2+])C1CCN(C(=O)c2ccccc2)CC1 ZINC000217355942 181186896 /nfs/dbraw/zinc/18/68/96/181186896.db2.gz YBSMKHNGZMBVJU-UHFFFAOYSA-N 1 0 231.299 1.475 40 70 BDIBRO Cc1ccc(C(=O)N2CCC(C(N)=[NH2+])CC2)cc1 ZINC000217356055 178384676 /nfs/dbraw/zinc/38/46/76/178384676.db2.gz OVHOVGWFHWHKMA-UHFFFAOYSA-N 1 0 245.326 1.783 40 70 BDIBRO Cc1nc(NCC[NH3+])cc(Nc2ccccc2)n1 ZINC000217677792 180018255 /nfs/dbraw/zinc/01/82/55/180018255.db2.gz DYGPODSIFGHCAK-UHFFFAOYSA-N 1 0 243.314 1.899 40 70 BDIBRO Cc1ncc(-c2nnc(C3CC[NH2+]CC3)o2)cn1 ZINC000216641051 180122503 /nfs/dbraw/zinc/12/25/03/180122503.db2.gz DWHGNIXYQWKZST-UHFFFAOYSA-N 1 0 245.286 1.302 40 70 BDIBRO NC(=[NH2+])[C@H]1CCCN(C(=O)c2ccccc2)C1 ZINC000217357961 181192373 /nfs/dbraw/zinc/19/23/73/181192373.db2.gz WIALZDYRXIDBJM-NSHDSACASA-N 1 0 231.299 1.475 40 70 BDIBRO COc1c(F)c(F)cc(C(N)=[NH2+])c1F ZINC000217375104 385881031 /nfs/dbraw/zinc/88/10/31/385881031.db2.gz KNUDMBGGVNOWOB-UHFFFAOYSA-N 1 0 204.151 1.397 40 70 BDIBRO Cc1ncc(-c2nnc([C@H]3CCC[NH2+]C3)o2)cn1 ZINC000216664298 180122380 /nfs/dbraw/zinc/12/23/80/180122380.db2.gz GFEAMBLDSQNGBB-VIFPVBQESA-N 1 0 245.286 1.302 40 70 BDIBRO C[NH+]1CCC(C(=O)N2CCCC(C)(C)C2)CC1 ZINC000216922639 188179534 /nfs/dbraw/zinc/17/95/34/188179534.db2.gz ARGXXHBIXOKKTE-UHFFFAOYSA-N 1 0 238.375 1.977 40 70 BDIBRO NC(=[NH2+])COc1cccc(NC(=O)C2CC2)c1 ZINC000217370046 181186840 /nfs/dbraw/zinc/18/68/40/181186840.db2.gz WNEGZNLOYPBXQD-UHFFFAOYSA-N 1 0 233.271 1.350 40 70 BDIBRO OC(C1C[NH2+]C1)(C(F)(F)F)C(F)(F)F ZINC000218500577 352602269 /nfs/dbraw/zinc/60/22/69/352602269.db2.gz YFXGVJBOZWRYIC-UHFFFAOYSA-N 1 0 223.116 1.062 40 70 BDIBRO CC(=O)Nc1cc(C)ccc1OCC(N)=[NH2+] ZINC000217372570 188179785 /nfs/dbraw/zinc/17/97/85/188179785.db2.gz XVYUCADDQXLRAS-UHFFFAOYSA-N 1 0 221.260 1.268 40 70 BDIBRO CCC[C@H](C)NC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216908930 385874807 /nfs/dbraw/zinc/87/48/07/385874807.db2.gz CPUMRFUYCXVDDT-QWRGUYRKSA-N 1 0 212.337 1.633 40 70 BDIBRO CC(C)C(=O)Nc1ccccc1OCC(N)=[NH2+] ZINC000217370509 385881062 /nfs/dbraw/zinc/88/10/62/385881062.db2.gz HHBFUEJKXNQLNR-UHFFFAOYSA-N 1 0 235.287 1.596 40 70 BDIBRO CCC(=O)Nc1cccc(OCC(N)=[NH2+])c1 ZINC000217369807 168245190 /nfs/dbraw/zinc/24/51/90/168245190.db2.gz YLSMPZJFDGGSBD-UHFFFAOYSA-N 1 0 221.260 1.350 40 70 BDIBRO C[N@@H+]1CCC[C@H](C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)C1 ZINC000216906397 173040183 /nfs/dbraw/zinc/04/01/83/173040183.db2.gz VOANUNJJHONOJY-QNWHQSFQSA-N 1 0 236.359 1.633 40 70 BDIBRO Cc1ccc(OCC(N)=[NH2+])c(NC(=O)C2CC2)c1 ZINC000217373792 385882080 /nfs/dbraw/zinc/88/20/80/385882080.db2.gz QXGJRMOWVAWJHS-UHFFFAOYSA-N 1 0 247.298 1.658 40 70 BDIBRO NC(=[NH2+])[C@@H]1CCCN(C(=O)c2ccccc2)C1 ZINC000217357878 181193144 /nfs/dbraw/zinc/19/31/44/181193144.db2.gz WIALZDYRXIDBJM-LLVKDONJSA-N 1 0 231.299 1.475 40 70 BDIBRO CC(C)(C)C(=O)N1CCC(C(N)=[NH2+])CC1 ZINC000217355843 166524797 /nfs/dbraw/zinc/52/47/97/166524797.db2.gz BJURMVZTCLXOMW-UHFFFAOYSA-N 1 0 211.309 1.207 40 70 BDIBRO CC(C)(C)C(=O)N1CCC[C@@H](C(N)=[NH2+])C1 ZINC000217357485 385881930 /nfs/dbraw/zinc/88/19/30/385881930.db2.gz VPYXMPRECRBBAB-MRVPVSSYSA-N 1 0 211.309 1.207 40 70 BDIBRO CCC(C)(C)NC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216917615 168295587 /nfs/dbraw/zinc/29/55/87/168295587.db2.gz IVQXOYUZGMIQMC-JTQLQIEISA-N 1 0 212.337 1.633 40 70 BDIBRO NC(=[NH2+])[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 ZINC000217358526 181192638 /nfs/dbraw/zinc/19/26/38/181192638.db2.gz QQXURUWZWNZAKE-JTQLQIEISA-N 1 0 249.289 1.614 40 70 BDIBRO NC(=[NH2+])COc1ccccc1NC(=O)C1CC1 ZINC000217370623 181187057 /nfs/dbraw/zinc/18/70/57/181187057.db2.gz HHTIJLHVBKSRLJ-UHFFFAOYSA-N 1 0 233.271 1.350 40 70 BDIBRO NC(=[NH2+])[C@H]1CCCN(C(=O)c2ccccc2F)C1 ZINC000217358689 181192469 /nfs/dbraw/zinc/19/24/69/181192469.db2.gz UVKFHYBXMJVAAG-VIFPVBQESA-N 1 0 249.289 1.614 40 70 BDIBRO Cc1cc(OCC(N)=[NH2+])ccc1NC(=O)C(C)C ZINC000217372145 178208502 /nfs/dbraw/zinc/20/85/02/178208502.db2.gz HOUKRQGJSHRVQK-UHFFFAOYSA-N 1 0 249.314 1.904 40 70 BDIBRO Cc1cc(OCC(N)=[NH2+])ccc1NC(=O)C1CC1 ZINC000217372359 178208858 /nfs/dbraw/zinc/20/88/58/178208858.db2.gz OEFLFUKRRMNCDN-UHFFFAOYSA-N 1 0 247.298 1.658 40 70 BDIBRO C[NH+]1CCC(C(=O)Nc2cccnc2)CC1 ZINC000216919821 385875416 /nfs/dbraw/zinc/87/54/16/385875416.db2.gz GDTATVRFFIJLAI-UHFFFAOYSA-N 1 0 219.288 1.362 40 70 BDIBRO Cc1ncc(-c2nnc([C@@H]3CCC[NH2+]C3)o2)cn1 ZINC000216664252 180121497 /nfs/dbraw/zinc/12/14/97/180121497.db2.gz GFEAMBLDSQNGBB-SECBINFHSA-N 1 0 245.286 1.302 40 70 BDIBRO C[N@@H+]1CCC[C@@H](C(=O)N2CCCC(C)(C)C2)C1 ZINC000216913913 188356099 /nfs/dbraw/zinc/35/60/99/188356099.db2.gz OHENXTLOEGATGV-GFCCVEGCSA-N 1 0 238.375 1.977 40 70 BDIBRO CCC(=O)Nc1ccc(OCC(N)=[NH2+])cc1C ZINC000217371929 188355793 /nfs/dbraw/zinc/35/57/93/188355793.db2.gz LPEZVJKIUKXRQM-UHFFFAOYSA-N 1 0 235.287 1.658 40 70 BDIBRO Cc1ncncc1-c1nnc([C@H]2CCC[NH2+]C2)o1 ZINC000216664733 180291945 /nfs/dbraw/zinc/29/19/45/180291945.db2.gz RFFWUMMMJLAXQU-VIFPVBQESA-N 1 0 245.286 1.302 40 70 BDIBRO CCC(=O)Nc1cc(C)ccc1OCC(N)=[NH2+] ZINC000217373169 168243453 /nfs/dbraw/zinc/24/34/53/168243453.db2.gz PVNCDZNVBIQDLU-UHFFFAOYSA-N 1 0 235.287 1.658 40 70 BDIBRO Cc1ccccc1C(=O)N1CCC[C@H](C(N)=[NH2+])C1 ZINC000217358346 179247152 /nfs/dbraw/zinc/24/71/52/179247152.db2.gz TWBYSWQGGBVHRP-NSHDSACASA-N 1 0 245.326 1.783 40 70 BDIBRO CCC[C@H](C)NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216908900 169492652 /nfs/dbraw/zinc/49/26/52/169492652.db2.gz CPUMRFUYCXVDDT-WDEREUQCSA-N 1 0 212.337 1.633 40 70 BDIBRO CCC(C)(C)NC(=O)C1CC[NH+](C)CC1 ZINC000216924017 168288230 /nfs/dbraw/zinc/28/82/30/168288230.db2.gz VLKDEEZELVWXPY-UHFFFAOYSA-N 1 0 212.337 1.633 40 70 BDIBRO Cc1ccc(C(=O)N2CCC[C@H](C(N)=[NH2+])C2)cc1 ZINC000217358167 178389376 /nfs/dbraw/zinc/38/93/76/178389376.db2.gz LCZSHDZNTXVPAV-LBPRGKRZSA-N 1 0 245.326 1.783 40 70 BDIBRO Cc1ccc(OCC(N)=[NH2+])c(NC(=O)C(C)C)c1 ZINC000217373478 385881542 /nfs/dbraw/zinc/88/15/42/385881542.db2.gz PCDKWFBLPRJNKT-UHFFFAOYSA-N 1 0 249.314 1.904 40 70 BDIBRO CCC[C@@H](C)NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216908873 169368268 /nfs/dbraw/zinc/36/82/68/169368268.db2.gz CPUMRFUYCXVDDT-GHMZBOCLSA-N 1 0 212.337 1.633 40 70 BDIBRO C[NH+]1CCC(CC(=O)Nc2cccnc2)CC1 ZINC000216893221 385875199 /nfs/dbraw/zinc/87/51/99/385875199.db2.gz GAOBVJVRRUTSRQ-UHFFFAOYSA-N 1 0 233.315 1.752 40 70 BDIBRO Cc1ccccc1C(=O)N1CCC[C@@H](C(N)=[NH2+])C1 ZINC000217358268 179247723 /nfs/dbraw/zinc/24/77/23/179247723.db2.gz TWBYSWQGGBVHRP-LLVKDONJSA-N 1 0 245.326 1.783 40 70 BDIBRO CC(C)(C)C(=O)N1CCC[C@H](C(N)=[NH2+])C1 ZINC000217357573 385881080 /nfs/dbraw/zinc/88/10/80/385881080.db2.gz VPYXMPRECRBBAB-QMMMGPOBSA-N 1 0 211.309 1.207 40 70 BDIBRO Cc1ncncc1-c1nnc([C@@H]2CCC[NH2+]C2)o1 ZINC000216664688 180291974 /nfs/dbraw/zinc/29/19/74/180291974.db2.gz RFFWUMMMJLAXQU-SECBINFHSA-N 1 0 245.286 1.302 40 70 BDIBRO NC(=[NH2+])[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 ZINC000217358444 181192871 /nfs/dbraw/zinc/19/28/71/181192871.db2.gz QQXURUWZWNZAKE-SNVBAGLBSA-N 1 0 249.289 1.614 40 70 BDIBRO C[N@@H+]1CCC[C@H](C(=O)N2CCCC(C)(C)C2)C1 ZINC000216913941 173038488 /nfs/dbraw/zinc/03/84/88/173038488.db2.gz OHENXTLOEGATGV-LBPRGKRZSA-N 1 0 238.375 1.977 40 70 BDIBRO CC(=O)Nc1ccc(OCC(N)=[NH2+])cc1C ZINC000217371419 385882099 /nfs/dbraw/zinc/88/20/99/385882099.db2.gz FLIQERRLUMYGNH-UHFFFAOYSA-N 1 0 221.260 1.268 40 70 BDIBRO C[NH+](C)CCn1cc(NC2=NCCC2)cn1 ZINC000217803148 388382129 /nfs/dbraw/zinc/38/21/29/388382129.db2.gz SPRSOYRHTUKSOT-UHFFFAOYSA-N 1 0 221.308 1.049 40 70 BDIBRO NC(=[NH2+])COc1ccc(NC(=O)C2CC2)cc1 ZINC000217370976 181186328 /nfs/dbraw/zinc/18/63/28/181186328.db2.gz VTMIJUVWRGPHPF-UHFFFAOYSA-N 1 0 233.271 1.350 40 70 BDIBRO CC(C)C(=O)Nc1cccc(OCC(N)=[NH2+])c1 ZINC000217369926 385881366 /nfs/dbraw/zinc/88/13/66/385881366.db2.gz TWJUTTCNIHCCBF-UHFFFAOYSA-N 1 0 235.287 1.596 40 70 BDIBRO C[N@@H+]1CCC[C@@H](C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)C1 ZINC000216906368 323092294 /nfs/dbraw/zinc/09/22/94/323092294.db2.gz VOANUNJJHONOJY-UMSGYPCISA-N 1 0 236.359 1.633 40 70 BDIBRO COC(=O)c1cc(Cl)ccc1OCC(N)=[NH2+] ZINC000217368653 173857527 /nfs/dbraw/zinc/85/75/27/173857527.db2.gz WPXMYSBUOVUBNS-UHFFFAOYSA-N 1 0 242.662 1.441 40 70 BDIBRO NC(=[NH2+])C1CCN(C(=O)c2ccccc2F)CC1 ZINC000217356711 181186579 /nfs/dbraw/zinc/18/65/79/181186579.db2.gz SXJJPYKOKBYWEF-UHFFFAOYSA-N 1 0 249.289 1.614 40 70 BDIBRO