smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CCO)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000029840279 1071271623 /nfs/dbraw/zinc/27/16/23/1071271623.db2.gz PYTPGYSKODRLKD-UHFFFAOYSA-N 0 1 400.457 -0.258 20 5 HBBDMN CCN(CCO)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000029840285 1071271903 /nfs/dbraw/zinc/27/19/03/1071271903.db2.gz WWYMAOGLIBWWBR-UHFFFAOYSA-N 0 1 400.457 -0.258 20 5 HBBDMN CN(C)CCNS(=O)(=O)c1ccc(N2CCO[C@H](C(N)=O)C2)c([N+](=O)[O-])c1 ZINC000050956260 1068485079 /nfs/dbraw/zinc/48/50/79/1068485079.db2.gz CENYWTYITPQQBC-AWEZNQCLSA-N 0 1 401.445 -0.875 20 5 HBBDMN CN(C)CCNS(=O)(=O)c1ccc(N2CCO[C@@H](C(N)=O)C2)c([N+](=O)[O-])c1 ZINC000050956262 1068485743 /nfs/dbraw/zinc/48/57/43/1068485743.db2.gz CENYWTYITPQQBC-CQSZACIVSA-N 0 1 401.445 -0.875 20 5 HBBDMN CN(C)CCNS(=O)(=O)c1ccc(N2CCN(CC(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000054369496 1069093725 /nfs/dbraw/zinc/09/37/25/1069093725.db2.gz ISSXHZHNGLCMKE-UHFFFAOYSA-N 0 1 414.488 -0.958 20 5 HBBDMN CN(C)CCNS(=O)(=O)c1ccc(N2CCN(CCO)CC2)c([N+](=O)[O-])c1 ZINC000104731567 1069224604 /nfs/dbraw/zinc/22/46/04/1069224604.db2.gz XYSYYURVIDAJHV-UHFFFAOYSA-N 0 1 401.489 -0.451 20 5 HBBDMN CN(C)CCNS(=O)(=O)c1ccc(NCCCNS(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000105802956 1070831020 /nfs/dbraw/zinc/83/10/20/1070831020.db2.gz CXZWYDBDJKZGFL-UHFFFAOYSA-N 0 1 423.517 -0.214 20 5 HBBDMN COC(=O)CN(CCN1CCN(C)CC1)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000410167697 1071952906 /nfs/dbraw/zinc/95/29/06/1071952906.db2.gz UPLLUXWBHFRPDR-UHFFFAOYSA-N 0 1 421.454 -0.426 20 5 HBBDMN CN(C)CCNS(=O)(=O)c1ccc(N2CCN3C(=O)NC[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000431833604 1069020610 /nfs/dbraw/zinc/02/06/10/1069020610.db2.gz PAJGCXKYHPAWDN-GFCCVEGCSA-N 0 1 412.472 -0.352 20 5 HBBDMN CN(C)CCNS(=O)(=O)c1ccc(N2CCN3C(=O)NC[C@H]3C2)c([N+](=O)[O-])c1 ZINC000431833605 1069020414 /nfs/dbraw/zinc/02/04/14/1069020414.db2.gz PAJGCXKYHPAWDN-LBPRGKRZSA-N 0 1 412.472 -0.352 20 5 HBBDMN CC(C)c1[nH]nc(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1[N+](=O)[O-] ZINC000433710031 1069514352 /nfs/dbraw/zinc/51/43/52/1069514352.db2.gz YATHOSMVJIFNKF-UHFFFAOYSA-N 0 1 416.460 -0.224 20 5 HBBDMN C[C@@H](O)CN1CCN(c2ccc([N+](=O)[O-])c(N3CCN(C[C@@H](C)O)CC3)n2)CC1 ZINC000433771380 1069518251 /nfs/dbraw/zinc/51/82/51/1069518251.db2.gz PKVDVKJVEVOWBP-HZPDHXFCSA-N 0 1 408.503 -0.005 20 5 HBBDMN C[C@H](O)CN1CCN(c2ccc([N+](=O)[O-])c(N3CCN(C[C@H](C)O)CC3)n2)CC1 ZINC000433779876 1069519286 /nfs/dbraw/zinc/51/92/86/1069519286.db2.gz PKVDVKJVEVOWBP-HOTGVXAUSA-N 0 1 408.503 -0.005 20 5 HBBDMN CC(C)c1[nH]nc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1[N+](=O)[O-] ZINC000433857838 1069525826 /nfs/dbraw/zinc/52/58/26/1069525826.db2.gz GOKQQCDEXJHSAX-UHFFFAOYSA-N 0 1 408.415 -0.416 20 5 HBBDMN CC(C)c1[nH]nc(C(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)c1[N+](=O)[O-] ZINC000433982153 1069534190 /nfs/dbraw/zinc/53/41/90/1069534190.db2.gz CHKPNPAHZWFJDT-UHFFFAOYSA-N 0 1 406.399 -0.125 20 5 HBBDMN O=C(CN1CCC[C@H](O)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000434697487 1069809109 /nfs/dbraw/zinc/80/91/09/1069809109.db2.gz PFFUHZLGMUTHEO-HNNXBMFYSA-N 0 1 412.468 -0.116 20 5 HBBDMN O=C(CN1CCC[C@H](O)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000434713574 1069811256 /nfs/dbraw/zinc/81/12/56/1069811256.db2.gz IRFOORKLZCKASF-HNNXBMFYSA-N 0 1 412.468 -0.116 20 5 HBBDMN CN(C)CCCN(C(=O)Cn1cc([N+](=O)[O-])ccc1=O)[C@H]1CCS(=O)(=O)C1 ZINC000434767262 1069828426 /nfs/dbraw/zinc/82/84/26/1069828426.db2.gz IFPUIHDKENACAV-AWEZNQCLSA-N 0 1 400.457 -0.276 20 5 HBBDMN CN(C)CCCN(C(=O)Cn1cc([N+](=O)[O-])ccc1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000434767263 1069828540 /nfs/dbraw/zinc/82/85/40/1069828540.db2.gz IFPUIHDKENACAV-CQSZACIVSA-N 0 1 400.457 -0.276 20 5 HBBDMN C[C@@H](O)CN1CCN(c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])CC1 ZINC000436435212 1069978018 /nfs/dbraw/zinc/97/80/18/1069978018.db2.gz SSVMCYKMUUORBN-CQSZACIVSA-N 0 1 415.516 -0.063 20 5 HBBDMN NS(=O)(=O)c1ccc(NCCC(=O)NCCN2CCCOCC2)c([N+](=O)[O-])c1 ZINC000438685190 1070165531 /nfs/dbraw/zinc/16/55/31/1070165531.db2.gz XTCYGSSUKIEGKR-UHFFFAOYSA-N 0 1 415.472 -0.117 20 5 HBBDMN NS(=O)(=O)c1ccc(N2CCN(C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)cc1 ZINC000438834698 1070785943 /nfs/dbraw/zinc/78/59/43/1070785943.db2.gz AUJCFMXUQWUKHP-HNNXBMFYSA-N 0 1 410.456 -0.378 20 5 HBBDMN NS(=O)(=O)c1ccc(N2CCN(C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)cc1 ZINC000438834700 1070786087 /nfs/dbraw/zinc/78/60/87/1070786087.db2.gz AUJCFMXUQWUKHP-OAHLLOKOSA-N 0 1 410.456 -0.378 20 5 HBBDMN CN(CCCO)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000440948314 1071457573 /nfs/dbraw/zinc/45/75/73/1071457573.db2.gz LTWFHSFKYPUUJN-UHFFFAOYSA-N 0 1 400.457 -0.258 20 5 HBBDMN CN(CCCO)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000440971422 1071466894 /nfs/dbraw/zinc/46/68/94/1071466894.db2.gz ZKFSOJJSWIINJB-UHFFFAOYSA-N 0 1 400.457 -0.258 20 5 HBBDMN CN(C)CCNS(=O)(=O)c1ccc(N2CCS(=O)(=O)CC2)c([N+](=O)[O-])c1 ZINC000441803786 1069223820 /nfs/dbraw/zinc/22/38/20/1069223820.db2.gz SIAOFOXMNBUKBF-UHFFFAOYSA-N 0 1 406.486 -0.331 20 5 HBBDMN CN(C)CCN(CCOCCO)S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000443302642 1071331992 /nfs/dbraw/zinc/33/19/92/1071331992.db2.gz ZSILDMPAPZUSMG-UHFFFAOYSA-N 0 1 419.456 -0.073 20 5 HBBDMN O=C(CN1CC[C@@H](CO)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000446029021 1071452327 /nfs/dbraw/zinc/45/23/27/1071452327.db2.gz NSVKMEOMHJUTEW-CQSZACIVSA-N 0 1 412.468 -0.258 20 5 HBBDMN O=C(CN1CC[C@@H](CO)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000446037419 1069002591 /nfs/dbraw/zinc/00/25/91/1069002591.db2.gz ZTNNUJKGWKVMJQ-CQSZACIVSA-N 0 1 412.468 -0.258 20 5 HBBDMN O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NCCN1CCCOCC1 ZINC000446491620 1071494058 /nfs/dbraw/zinc/49/40/58/1071494058.db2.gz ADRIJZGGIHFZJT-UHFFFAOYSA-N 0 1 415.472 -0.105 20 5 HBBDMN O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCCN1CCCOCC1 ZINC000446508157 1071497052 /nfs/dbraw/zinc/49/70/52/1071497052.db2.gz VVXMYCRQYPCNSY-UHFFFAOYSA-N 0 1 415.472 -0.105 20 5 HBBDMN O=C(NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])NCCN1CCCOCC1 ZINC000446684447 1071509101 /nfs/dbraw/zinc/50/91/01/1071509101.db2.gz XNMPZCUYKIOMLL-UHFFFAOYSA-N 0 1 415.472 -0.105 20 5 HBBDMN C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCO[C@@H](C[N@@H+](C)CC(=O)[O-])C1 ZINC000448174590 1069029875 /nfs/dbraw/zinc/02/98/75/1069029875.db2.gz CABWYXAMIDYVET-DOMZBBRYSA-N 0 1 408.411 -0.043 20 5 HBBDMN C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCO[C@H](C[N@@H+](C)CC(=O)[O-])C1 ZINC000448174591 1069030188 /nfs/dbraw/zinc/03/01/88/1069030188.db2.gz CABWYXAMIDYVET-IUODEOHRSA-N 0 1 408.411 -0.043 20 5 HBBDMN C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCO[C@H](C[N@@H+](C)CC(=O)[O-])C1 ZINC000448174592 1069030308 /nfs/dbraw/zinc/03/03/08/1069030308.db2.gz CABWYXAMIDYVET-SWLSCSKDSA-N 0 1 408.411 -0.043 20 5 HBBDMN C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCO[C@@H](C[N@@H+](C)CC(=O)[O-])C1 ZINC000448174593 1069030040 /nfs/dbraw/zinc/03/00/40/1069030040.db2.gz CABWYXAMIDYVET-WFASDCNBSA-N 0 1 408.411 -0.043 20 5 HBBDMN C[C@H](O)CN(C)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000463344165 1071364075 /nfs/dbraw/zinc/36/40/75/1071364075.db2.gz QLZMDSJFVFLBPT-ZDUSSCGKSA-N 0 1 400.457 -0.260 20 5 HBBDMN C[C@@H](O)CN(C)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000463345684 1071364543 /nfs/dbraw/zinc/36/45/43/1071364543.db2.gz QLZMDSJFVFLBPT-CYBMUJFWSA-N 0 1 400.457 -0.260 20 5 HBBDMN C[C@@H](O)CN(C)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000463354832 1071365610 /nfs/dbraw/zinc/36/56/10/1071365610.db2.gz QTJWLZKPVOBCRC-CYBMUJFWSA-N 0 1 400.457 -0.260 20 5 HBBDMN C[C@H](O)CN(C)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000463359529 1071366817 /nfs/dbraw/zinc/36/68/17/1071366817.db2.gz QTJWLZKPVOBCRC-ZDUSSCGKSA-N 0 1 400.457 -0.260 20 5 HBBDMN CNC(=O)N[C@@H]1CCN(c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])C1 ZINC000466450460 1069336037 /nfs/dbraw/zinc/33/60/37/1069336037.db2.gz VRLVTFRLUPKVNM-GFCCVEGCSA-N 0 1 414.488 -0.058 20 5 HBBDMN CNC(=O)N[C@H]1CCN(c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])C1 ZINC000466450461 1069335904 /nfs/dbraw/zinc/33/59/04/1069335904.db2.gz VRLVTFRLUPKVNM-LBPRGKRZSA-N 0 1 414.488 -0.058 20 5 HBBDMN Cc1c(C(=O)N2CCN(C(=O)CN(C)C)CC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000468492526 1072074491 /nfs/dbraw/zinc/07/44/91/1072074491.db2.gz OEZLMLCFCOSRHE-UHFFFAOYSA-N 0 1 413.456 -0.603 20 5 HBBDMN CC(C)c1[nH]nc(C(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)c1[N+](=O)[O-] ZINC000469491056 1072127717 /nfs/dbraw/zinc/12/77/17/1072127717.db2.gz BBOQKVGNVNBVQP-UHFFFAOYSA-N 0 1 406.403 -0.456 20 5 HBBDMN Cc1nc(CN2CCN(C(=O)c3cc(S(N)(=O)=O)cc([N+](=O)[O-])c3C)CC2)n[nH]1 ZINC000469565936 1072131678 /nfs/dbraw/zinc/13/16/78/1072131678.db2.gz WXUMFKNWCBINNZ-UHFFFAOYSA-N 0 1 423.455 -0.065 20 5 HBBDMN CCCc1[nH]nc(C(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)c1[N+](=O)[O-] ZINC000469877074 1072138311 /nfs/dbraw/zinc/13/83/11/1072138311.db2.gz CUZPAHSUSZMTNM-UHFFFAOYSA-N 0 1 406.403 -0.627 20 5 HBBDMN CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)c1[nH]nc3ccc([N+](=O)[O-])cc31)C2 ZINC000469892802 1072140217 /nfs/dbraw/zinc/14/02/17/1072140217.db2.gz LDYRWXDEAKFPSR-UHFFFAOYSA-N 0 1 414.382 -0.427 20 5 HBBDMN O=C(CN1CC[C@H](CO)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000471192595 1068261621 /nfs/dbraw/zinc/26/16/21/1068261621.db2.gz ZTNNUJKGWKVMJQ-AWEZNQCLSA-N 0 1 412.468 -0.258 20 5 HBBDMN O=C(CN1CC[C@H](CO)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000471199517 1068264051 /nfs/dbraw/zinc/26/40/51/1068264051.db2.gz NSVKMEOMHJUTEW-AWEZNQCLSA-N 0 1 412.468 -0.258 20 5 HBBDMN CN(CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)Cc1nnc[nH]1 ZINC000471221795 1068271170 /nfs/dbraw/zinc/27/11/70/1068271170.db2.gz XOLZYOIQUBOFKA-UHFFFAOYSA-N 0 1 423.455 -0.322 20 5 HBBDMN CN(CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)Cc1nnc[nH]1 ZINC000471221956 1068271242 /nfs/dbraw/zinc/27/12/42/1068271242.db2.gz ZKVOTWUONCENMY-UHFFFAOYSA-N 0 1 423.455 -0.322 20 5 HBBDMN CC(C)c1[nH]nc(C(=O)N2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)c1[N+](=O)[O-] ZINC000471319081 1068315070 /nfs/dbraw/zinc/31/50/70/1068315070.db2.gz XULRDOWQFVLWFK-GHMZBOCLSA-N 0 1 401.445 -0.643 20 5 HBBDMN CC(C)c1[nH]nc(C(=O)N2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1[N+](=O)[O-] ZINC000471319082 1068315146 /nfs/dbraw/zinc/31/51/46/1068315146.db2.gz XULRDOWQFVLWFK-MNOVXSKESA-N 0 1 401.445 -0.643 20 5 HBBDMN CC(C)c1[nH]nc(C(=O)N2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1[N+](=O)[O-] ZINC000471319083 1068314850 /nfs/dbraw/zinc/31/48/50/1068314850.db2.gz XULRDOWQFVLWFK-QWRGUYRKSA-N 0 1 401.445 -0.643 20 5 HBBDMN CC(C)c1[nH]nc(C(=O)N2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)c1[N+](=O)[O-] ZINC000471319084 1068314937 /nfs/dbraw/zinc/31/49/37/1068314937.db2.gz XULRDOWQFVLWFK-WDEREUQCSA-N 0 1 401.445 -0.643 20 5 HBBDMN CCCc1[nH]nc(C(=O)N2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1[N+](=O)[O-] ZINC000476553521 1069445626 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