smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCS(=O)(=O)c1cccnc1S(=O)([O-])=NC(=O)Nc1nc(OC)cc(OC)n1 ZINC000001532073 555702799 /nfs/dbraw/zinc/70/27/99/555702799.db2.gz MEFOUWRMVYJCQC-UHFFFAOYSA-N -1 0 431.452 0.397 50 30 in-vitro ICEARM COC(=O)c1c(Cl)nn(C)c1S(=O)([O-])=NC(=O)Nc1nc(OC)cc(OC)n1 ZINC000002381596 291312345 /nfs/dbraw/zinc/31/23/45/291312345.db2.gz FMGZEUWROYGLAY-UHFFFAOYSA-N -1 0 434.818 0.382 50 30 endogenous,in-man ICEARM O=C([O-])[C@H](CO)NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000008790788 569476093 /nfs/dbraw/zinc/47/60/93/569476093.db2.gz BSQKICGEPMFKJH-WPZPTPNYSA-N -1 0 427.365 0.972 50 30 biogenic ICEARM O=C([O-])COc1cccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 ZINC000008872362 569480917 /nfs/dbraw/zinc/48/09/17/569480917.db2.gz YTFARTFNBRKNMV-FYJGNVAPSA-N -1 0 443.464 0.454 50 30 ICEARM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 ZINC000009123834 527571780 /nfs/dbraw/zinc/57/17/80/527571780.db2.gz CUAHDSCRCWWZFP-AJORXLENSA-N -1 0 426.472 0.924 50 30 ICEARM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000009123835 569504183 /nfs/dbraw/zinc/50/41/83/569504183.db2.gz CUAHDSCRCWWZFP-YPBRSNMLSA-N -1 0 426.472 0.924 50 30 ICEARM O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 ZINC000009123836 569504195 /nfs/dbraw/zinc/50/41/95/569504195.db2.gz CUAHDSCRCWWZFP-UOXMJMQQSA-N -1 0 426.472 0.924 50 30 ICEARM O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000009123837 569504222 /nfs/dbraw/zinc/50/42/22/569504222.db2.gz CUAHDSCRCWWZFP-FCXKHPDRSA-N -1 0 426.472 0.924 50 30 ICEARM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000009242975 569514768 /nfs/dbraw/zinc/51/47/68/569514768.db2.gz ZRIHAYQPBLIOFX-YPBRSNMLSA-N -1 0 426.472 0.877 50 30 ICEARM O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000009242976 569514764 /nfs/dbraw/zinc/51/47/64/569514764.db2.gz ZRIHAYQPBLIOFX-UOXMJMQQSA-N -1 0 426.472 0.877 50 30 ICEARM O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000009242978 569514735 /nfs/dbraw/zinc/51/47/35/569514735.db2.gz ZRIHAYQPBLIOFX-FCXKHPDRSA-N -1 0 426.472 0.877 50 30 ICEARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OCC#N ZINC000009311365 556279670 /nfs/dbraw/zinc/27/96/70/556279670.db2.gz QCPFMZFTWHWSSW-UHFFFAOYSA-N -1 0 427.154 0.952 50 30 ICEARM Cn1c2nc(Br)n(CCN=Nc3ccc(C(=O)[O-])cc3)c2c(=O)n(C)c1=O ZINC000009370547 569526832 /nfs/dbraw/zinc/52/68/32/569526832.db2.gz NOTUZTVWJNEQAB-CNHKJKLMSA-N -1 0 435.238 0.992 50 30 ICEARM O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000009510852 569542790 /nfs/dbraw/zinc/54/27/90/569542790.db2.gz MPHNPFRSJBMIFD-BAEHRGANSA-N -1 0 430.479 0.566 50 30 ICEARM O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000009510855 569542811 /nfs/dbraw/zinc/54/28/11/569542811.db2.gz MPHNPFRSJBMIFD-ORQRPPJRSA-N -1 0 430.479 0.566 50 30 ICEARM Cc1cc(=O)[n-]c(SCC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1C#N ZINC000012861838 526119791 /nfs/dbraw/zinc/11/97/91/526119791.db2.gz QVKPLQHPARGLEL-KGLIPLIRSA-N -1 0 425.532 0.842 50 30 ICEARM Cc1cc(=O)[n-]c(SCC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1C#N ZINC000012861847 526119929 /nfs/dbraw/zinc/11/99/29/526119929.db2.gz QVKPLQHPARGLEL-ZIAGYGMSSA-N -1 0 425.532 0.842 50 30 ICEARM Cc1cc(=O)[n-]c(SCC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1C#N ZINC000012861853 526120444 /nfs/dbraw/zinc/12/04/44/526120444.db2.gz QVKPLQHPARGLEL-KBPBESRZSA-N -1 0 425.532 0.842 50 30 ICEARM Cc1cc(=O)[n-]c(SCC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1C#N ZINC000012861860 526119040 /nfs/dbraw/zinc/11/90/40/526119040.db2.gz QVKPLQHPARGLEL-UONOGXRCSA-N -1 0 425.532 0.842 50 30 ICEARM O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000013557212 527614287 /nfs/dbraw/zinc/61/42/87/527614287.db2.gz MPHNPFRSJBMIFD-NFPAXOPASA-N -1 0 430.479 0.566 50 30 ICEARM O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000013557214 527614165 /nfs/dbraw/zinc/61/41/65/527614165.db2.gz MPHNPFRSJBMIFD-SGOHWPKCSA-N -1 0 430.479 0.566 50 30 ICEARM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000013814106 527571125 /nfs/dbraw/zinc/57/11/25/527571125.db2.gz ZRIHAYQPBLIOFX-AJORXLENSA-N -1 0 426.472 0.877 50 30 ICEARM C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21 ZINC000016052277 563020802 /nfs/dbraw/zinc/02/08/02/563020802.db2.gz JBIWCJUYHHGXTC-AKNGSSGZSA-N -1 0 444.440 0.702 50 30 biogenic,fda ICEARM C=CCN1C(=O)[N-]C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O ZINC000020113485 569334662 /nfs/dbraw/zinc/33/46/62/569334662.db2.gz WKPCSJXDLQLYHI-RNQWEJQRSA-N -1 0 428.445 0.691 50 30 biogenic ICEARM C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12 ZINC000035051264 522034125 /nfs/dbraw/zinc/03/41/25/522034125.db2.gz OFVLGDICTFRJMM-KXHVZFICSA-N -1 0 444.440 0.836 50 30 world ICEARM O=[N+]([O-])c1cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)ccc1[O-] ZINC000036026114 527326297 /nfs/dbraw/zinc/32/62/97/527326297.db2.gz ZLWBJQOLDVOZPO-XDHOZWIPSA-N -1 0 430.425 0.605 50 30 ICEARM O=[N+]([O-])c1cccc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1[O-] ZINC000036026151 527384967 /nfs/dbraw/zinc/38/49/67/527384967.db2.gz JGLXMMDISMRTSE-XDHOZWIPSA-N -1 0 430.425 0.605 50 30 ICEARM O=[N+]([O-])c1ccc([O-])c(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1 ZINC000036489940 527369081 /nfs/dbraw/zinc/36/90/81/527369081.db2.gz GZRSSZYKOLAOST-XDHOZWIPSA-N -1 0 430.425 0.605 50 30 ICEARM C[C@@]1(O)c2c(Cl)ccc(O)c2C(=O)C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]21 ZINC000071766893 525886735 /nfs/dbraw/zinc/88/67/35/525886735.db2.gz FLYVTVGTAFZSMM-BZIQKFTISA-N -1 0 435.816 0.899 50 30 ICEARM C[C@@]1(O)c2c(Cl)ccc(O)c2C(=O)C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)C[C@@H]3C[C@H]21 ZINC000071766894 525887695 /nfs/dbraw/zinc/88/76/95/525887695.db2.gz FLYVTVGTAFZSMM-XUHYOUIWSA-N -1 0 435.816 0.899 50 30 ICEARM CC(C)(C)C(=O)Cn1cc(C(=O)[N-]S(=O)(=O)c2cccc(S(C)(=O)=O)c2)nn1 ZINC000079111831 569326209 /nfs/dbraw/zinc/32/62/09/569326209.db2.gz PKVSZDYTXIGTFK-UHFFFAOYSA-N -1 0 428.492 0.990 50 30 ICEARM NS(=O)(=O)NCCNc1nonc1/C(=N/[O-])Nc1ccc(F)c(Br)c1 ZINC000113208009 406431647 /nfs/dbraw/zinc/43/16/47/406431647.db2.gz FBKMWOJEPMPVTQ-UHFFFAOYSA-N -1 0 438.239 0.424 50 30 investigational ICEARM O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c([O-])cccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000216168524 557125279 /nfs/dbraw/zinc/12/52/79/557125279.db2.gz AZLVLUVDAXJKAC-JWCRBUBESA-N -1 0 447.396 0.375 50 30 ICEARM N#Cc1cc2c([n-]c1=O)CCN(C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)C2 ZINC000225681561 569407032 /nfs/dbraw/zinc/40/70/32/569407032.db2.gz DCJJDBFWJRRELG-UHFFFAOYSA-N -1 0 428.470 0.466 50 30 ICEARM O=[N+]([O-])c1cccc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1[O-] ZINC000252614159 569197585 /nfs/dbraw/zinc/19/75/85/569197585.db2.gz JGLXMMDISMRTSE-UHFFFAOYSA-N -1 0 430.425 0.605 50 30 ICEARM Cn1c2nc(Br)n(CCN=Nc3ccc(C(=O)[O-])cc3)c2c(=O)n(C)c1=O ZINC000252679512 569210610 /nfs/dbraw/zinc/21/06/10/569210610.db2.gz NOTUZTVWJNEQAB-UHFFFAOYSA-N -1 0 435.238 0.992 50 30 ICEARM O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c([O-])cccc1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000257347237 569263060 /nfs/dbraw/zinc/26/30/60/569263060.db2.gz AZLVLUVDAXJKAC-FDHLCPPCSA-N -1 0 447.396 0.375 50 30 ICEARM O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c([O-])cccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000257347238 569263042 /nfs/dbraw/zinc/26/30/42/569263042.db2.gz AZLVLUVDAXJKAC-QGURMKCXSA-N -1 0 447.396 0.375 50 30 ICEARM O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c([O-])cccc1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000257347239 569263038 /nfs/dbraw/zinc/26/30/38/569263038.db2.gz AZLVLUVDAXJKAC-UPNYOHLSSA-N -1 0 447.396 0.375 50 30 ICEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)NCc3nc(N)n[nH]3)C1=O)O2 ZINC000409414422 569585147 /nfs/dbraw/zinc/58/51/47/569585147.db2.gz VGUAKSIQOXPFLO-CDDKBXLESA-N -1 0 439.428 1.059 50 30 ICEARM