smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cnc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c(F)c1 ZINC001163438049 1067331465 /nfs/dbraw/zinc/33/14/65/1067331465.db2.gz CPOCFCVPYVSRJC-HOTGVXAUSA-N 1 3 459.486 -1.637 20 30 JAEDHO Cc1ccc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)nc1C#N ZINC001163438065 1067331575 /nfs/dbraw/zinc/33/15/75/1067331575.db2.gz CRLLJBPEXLKVML-HOTGVXAUSA-N 1 3 455.523 -1.468 20 30 JAEDHO Cc1nc(C#N)cc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)n1 ZINC001163438132 1067331277 /nfs/dbraw/zinc/33/12/77/1067331277.db2.gz DTDMLDVRGVGDFF-HOTGVXAUSA-N 1 3 456.511 -2.073 20 30 JAEDHO Cc1nc(Cl)nc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c1C#N ZINC001163438275 1067331517 /nfs/dbraw/zinc/33/15/17/1067331517.db2.gz FSRCDRNMDUAFQB-GJZGRUSLSA-N 1 3 490.956 -1.419 20 30 JAEDHO N#Cc1c(Cl)ccnc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163438354 1067332003 /nfs/dbraw/zinc/33/20/03/1067332003.db2.gz AWXCACZACGKPIZ-HOTGVXAUSA-N 1 3 475.941 -1.123 20 30 JAEDHO C=CCOc1cc(C)nc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)n1 ZINC001163438364 1067332112 /nfs/dbraw/zinc/33/21/12/1067332112.db2.gz HHMDGGAIJIFFFV-IRXDYDNUSA-N 1 3 487.565 -1.379 20 30 JAEDHO COc1cc(C#N)nc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c1 ZINC001163438380 1067332085 /nfs/dbraw/zinc/33/20/85/1067332085.db2.gz HSAGEHKMMHTVAG-IRXDYDNUSA-N 1 3 471.522 -1.767 20 30 JAEDHO N#Cc1cc2c(nc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1)CCC2 ZINC001163438503 1067332667 /nfs/dbraw/zinc/33/26/67/1067332667.db2.gz JZWRPRJTZHACEL-HKUYNNGSSA-N 1 3 481.561 -1.287 20 30 JAEDHO N#Cc1cc(Cl)nnc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163438509 1067332692 /nfs/dbraw/zinc/33/26/92/1067332692.db2.gz CTDABEDGTKUEOE-KBPBESRZSA-N 1 3 476.929 -1.728 20 30 JAEDHO N#Cc1ncc(Cl)nc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163438557 1067332448 /nfs/dbraw/zinc/33/24/48/1067332448.db2.gz FJPRQNLZUXHDIQ-STQMWFEESA-N 1 3 476.929 -1.728 20 30 JAEDHO COc1cc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)ncc1C#N ZINC001163438563 1067333224 /nfs/dbraw/zinc/33/32/24/1067333224.db2.gz FQMYWNBHQFHIEW-HOTGVXAUSA-N 1 3 471.522 -1.767 20 30 JAEDHO COC(=O)c1cc(C#N)cnc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163438706 1067333361 /nfs/dbraw/zinc/33/33/61/1067333361.db2.gz KXMSGLDAUWYKGJ-IRXDYDNUSA-N 1 3 499.532 -1.989 20 30 JAEDHO N#Cc1cc2c(nc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1)CCOC2 ZINC001163438731 1067333244 /nfs/dbraw/zinc/33/32/44/1067333244.db2.gz LOWURONURYSBKE-HKUYNNGSSA-N 1 3 497.560 -1.703 20 30 JAEDHO N#Cc1ccnc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c1F ZINC001163438843 1067333735 /nfs/dbraw/zinc/33/37/35/1067333735.db2.gz MXAZCXCWBBFASB-GJZGRUSLSA-N 1 3 459.486 -1.637 20 30 JAEDHO Cc1cnc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c(C#N)c1 ZINC001163438869 1067333919 /nfs/dbraw/zinc/33/39/19/1067333919.db2.gz HJYDFISMCJERKI-IRXDYDNUSA-N 1 3 455.523 -1.468 20 30 JAEDHO N#Cc1cc(Cl)nc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c1 ZINC001163438879 1067334029 /nfs/dbraw/zinc/33/40/29/1067334029.db2.gz HPQWFCIHQJXCQM-GJZGRUSLSA-N 1 3 475.941 -1.123 20 30 JAEDHO N#Cc1cnc(Cl)nc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163438881 1067333654 /nfs/dbraw/zinc/33/36/54/1067333654.db2.gz HQDKWLRQCVEWDL-KBPBESRZSA-N 1 3 476.929 -1.728 20 30 JAEDHO Cc1ncc(C#N)c(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)n1 ZINC001163438891 1067333808 /nfs/dbraw/zinc/33/38/08/1067333808.db2.gz HWKKOEAWJWSYTE-HOTGVXAUSA-N 1 3 456.511 -2.073 20 30 JAEDHO Cc1ccnc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c1C#N ZINC001163438899 1067334524 /nfs/dbraw/zinc/33/45/24/1067334524.db2.gz HYYYODAHRBWCLP-IRXDYDNUSA-N 1 3 455.523 -1.468 20 30 JAEDHO N#Cc1nc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)ccc1Cl ZINC001163438907 1067334546 /nfs/dbraw/zinc/33/45/46/1067334546.db2.gz IDEOYOLVBICINF-GJZGRUSLSA-N 1 3 475.941 -1.123 20 30 JAEDHO N#CCc1cncc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)n1 ZINC001163438908 1067334361 /nfs/dbraw/zinc/33/43/61/1067334361.db2.gz ORAJTKCNTGYBDQ-HOTGVXAUSA-N 1 3 456.511 -2.187 20 30 JAEDHO N#Cc1cc(Cl)cnc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163438916 1067334467 /nfs/dbraw/zinc/33/44/67/1067334467.db2.gz OVAGOVJGJVSCIR-HOTGVXAUSA-N 1 3 475.941 -1.123 20 30 JAEDHO Cc1cc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)ncc1C#N ZINC001163438959 1067334402 /nfs/dbraw/zinc/33/44/02/1067334402.db2.gz KTUFLJAGCZLMJS-IRXDYDNUSA-N 1 3 455.523 -1.468 20 30 JAEDHO N#Cc1cnc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c(Cl)c1 ZINC001163438965 1067335178 /nfs/dbraw/zinc/33/51/78/1067335178.db2.gz LASVTEYVMBYJRT-HOTGVXAUSA-N 1 3 475.941 -1.123 20 30 JAEDHO Cc1cc(C#N)cc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)n1 ZINC001163439177 1067334989 /nfs/dbraw/zinc/33/49/89/1067334989.db2.gz QBPLSRYHLMPGFU-IRXDYDNUSA-N 1 3 455.523 -1.468 20 30 JAEDHO N#Cc1c(F)ccnc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163439186 1067335268 /nfs/dbraw/zinc/33/52/68/1067335268.db2.gz QHUAGBHBQQBQRC-HOTGVXAUSA-N 1 3 459.486 -1.637 20 30 JAEDHO Cc1ccc(CC#N)c(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)n1 ZINC001163439190 1067334962 /nfs/dbraw/zinc/33/49/62/1067334962.db2.gz QKSWQNILLXRZME-ROUUACIJSA-N 1 3 469.550 -1.273 20 30 JAEDHO N#Cc1cc(F)cnc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163439197 1067334809 /nfs/dbraw/zinc/33/48/09/1067334809.db2.gz LICDUCXUNHPBTQ-HOTGVXAUSA-N 1 3 459.486 -1.637 20 30 JAEDHO N#Cc1c(Cl)ncnc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163439198 1067335228 /nfs/dbraw/zinc/33/52/28/1067335228.db2.gz LKUOSUDWNRUELN-KBPBESRZSA-N 1 3 476.929 -1.728 20 30 JAEDHO Cc1nc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)ccc1CC#N ZINC001163439245 1067334936 /nfs/dbraw/zinc/33/49/36/1067334936.db2.gz QTUJSJLBPCMQQT-ROUUACIJSA-N 1 3 469.550 -1.273 20 30 JAEDHO Cc1cnc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c(C#N)n1 ZINC001163439291 1067335783 /nfs/dbraw/zinc/33/57/83/1067335783.db2.gz RGSHHURZIXLKHN-GJZGRUSLSA-N 1 3 456.511 -2.073 20 30 JAEDHO Cc1nc(C#N)cnc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163439319 1067335410 /nfs/dbraw/zinc/33/54/10/1067335410.db2.gz RNNCQYVKQVATRD-HOTGVXAUSA-N 1 3 456.511 -2.073 20 30 JAEDHO Cc1nc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)ccc1C#N ZINC001163439551 1067336478 /nfs/dbraw/zinc/33/64/78/1067336478.db2.gz VDQYNUVOIDIXDG-IRXDYDNUSA-N 1 3 455.523 -1.468 20 30 JAEDHO N#Cc1ccc([N+](=O)[O-])c(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)n1 ZINC001163439607 1067336992 /nfs/dbraw/zinc/33/69/92/1067336992.db2.gz WNMRJQALIOPWQY-GJZGRUSLSA-N 1 3 486.493 -1.868 20 30 JAEDHO Cc1nc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)cnc1C#N ZINC001163439612 1067336665 /nfs/dbraw/zinc/33/66/65/1067336665.db2.gz WQFSRBZUWGEVJA-GJZGRUSLSA-N 1 3 456.511 -2.073 20 30 JAEDHO N#Cc1cc([N+](=O)[O-])cnc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163439657 1067336728 /nfs/dbraw/zinc/33/67/28/1067336728.db2.gz QSMXWZWVDUFOIO-HOTGVXAUSA-N 1 3 486.493 -1.868 20 30 JAEDHO Cc1ccc(C#N)c(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)n1 ZINC001163439672 1067336843 /nfs/dbraw/zinc/33/68/43/1067336843.db2.gz RDHFXRNOWUUUEV-IRXDYDNUSA-N 1 3 455.523 -1.468 20 30 JAEDHO N#CCc1ccnc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c1 ZINC001163439726 1067337419 /nfs/dbraw/zinc/33/74/19/1067337419.db2.gz ZEPQKFGKGOVVQE-IRXDYDNUSA-N 1 3 455.523 -1.582 20 30 JAEDHO Cc1cc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)nc(C#N)n1 ZINC001163439737 1067337480 /nfs/dbraw/zinc/33/74/80/1067337480.db2.gz ZSDFNQSXUYCEDH-GJZGRUSLSA-N 1 3 456.511 -2.073 20 30 JAEDHO COc1ccnc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c1C#N ZINC001163439745 1067337364 /nfs/dbraw/zinc/33/73/64/1067337364.db2.gz SHOHMMSNJVTSGQ-HOTGVXAUSA-N 1 3 471.522 -1.767 20 30 JAEDHO N#Cc1nc(Cl)cnc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163439758 1067338096 /nfs/dbraw/zinc/33/80/96/1067338096.db2.gz SSVJHOPQYJVDDY-STQMWFEESA-N 1 3 476.929 -1.728 20 30 JAEDHO N#Cc1cc(Cl)cc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)n1 ZINC001163439812 1067338134 /nfs/dbraw/zinc/33/81/34/1067338134.db2.gz VZCGKDGZGFJVLC-HOTGVXAUSA-N 1 3 475.941 -1.123 20 30 JAEDHO N#Cc1cnc(-n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)c(C#N)c1 ZINC001163439839 1067338815 /nfs/dbraw/zinc/33/88/15/1067338815.db2.gz XFBWISGIWGILFQ-IRXDYDNUSA-N 1 3 466.506 -1.904 20 30 JAEDHO N#Cc1ccc2ncnc(-n3cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c3)c2c1 ZINC001163439873 1067338477 /nfs/dbraw/zinc/33/84/77/1067338477.db2.gz ZBVXHGGIHDNLAS-HKUYNNGSSA-N 1 3 492.544 -1.228 20 30 JAEDHO N#Cc1cnc(Cl)cc1-n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163439886 1067338863 /nfs/dbraw/zinc/33/88/63/1067338863.db2.gz ZUOIJGOBDJRZIA-GJZGRUSLSA-N 1 3 475.941 -1.123 20 30 JAEDHO