smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)C(=NNc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1 ZINC000004018729 181063042 /nfs/dbraw/zinc/06/30/42/181063042.db2.gz OSHRTFTVBXNDGC-UHFFFAOYSA-N 0 2 321.205 0.298 50 30 DCEALN O=[N+]([O-])c1cc(C=[NH+][N-]c2nn[nH]n2)ccc1N1CCOCC1 ZINC000004046598 415128782 /nfs/dbraw/zinc/12/87/82/415128782.db2.gz VRPXTFASIIVIRC-MDWZMJQESA-N 0 2 318.297 0.391 50 30 DCEALN CS(=O)(=O)c1cccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)c1 ZINC000026274659 182436029 /nfs/dbraw/zinc/43/60/29/182436029.db2.gz MAWNJYXNRSYUES-UHFFFAOYSA-N 0 2 315.314 0.809 50 30 DCEALN O=C1NC(=O)C(=NNc2cccc(C(F)(F)F)c2)C(=O)N1 ZINC000006414399 395682970 /nfs/dbraw/zinc/68/29/70/395682970.db2.gz OHFJZWXMKGMCBT-UHFFFAOYSA-N 0 2 300.196 0.839 50 30 DCEALN C=CCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3ccccc3)C2)c1=O ZINC000101239064 415593346 /nfs/dbraw/zinc/59/33/46/415593346.db2.gz UNOYCHUWZQHCNG-LLVKDONJSA-N 0 2 312.329 0.867 50 30 DCEALN C=CCn1c(O)c(C2=NN[C@@H](c3ccccc3)C2)c(=O)[nH]c1=O ZINC000101239064 415593353 /nfs/dbraw/zinc/59/33/53/415593353.db2.gz UNOYCHUWZQHCNG-LLVKDONJSA-N 0 2 312.329 0.867 50 30 DCEALN CNC(=O)C[C@H]1S/C(=N\N=Cc2ccc(OC)cc2)NC1=O ZINC000254828854 396032257 /nfs/dbraw/zinc/03/22/57/396032257.db2.gz VVOCOBBVLNKZFB-LLVKDONJSA-N 0 2 320.374 0.753 50 30 DCEALN CNC(=O)CC1S/C(=N\N=Cc2ccc(OC)cc2)NC1=O ZINC000254828854 396032260 /nfs/dbraw/zinc/03/22/60/396032260.db2.gz VVOCOBBVLNKZFB-LLVKDONJSA-N 0 2 320.374 0.753 50 30 DCEALN C=CCn1c(=O)c2ccc(C(=O)NCCO)cc2[nH]c1=S ZINC000104941117 415627776 /nfs/dbraw/zinc/62/77/76/415627776.db2.gz JGBWHGRPCVJBLQ-UHFFFAOYSA-N 0 2 305.359 0.593 50 30 DCEALN CC1(C)CCN(C(=O)NCCc2cn[nH]c2)CCS1(=O)=O ZINC000329609271 416180392 /nfs/dbraw/zinc/18/03/92/416180392.db2.gz CVPLLWRVUMBNOE-UHFFFAOYSA-N 0 2 314.411 0.765 50 30 DCEALN COc1ccc([N+](=O)[O-])cc1NN=C1C(=O)NC(=O)NC1=O ZINC000002133486 395681332 /nfs/dbraw/zinc/68/13/32/395681332.db2.gz URZCRUBCXRNPDF-UHFFFAOYSA-N 0 2 307.222 0.578 50 30 DCEALN CC1=C2C(=NC(=O)C(C#N)[C@@]23c2cc(C)ccc2NC3=O)NN1 ZINC000585145663 396642249 /nfs/dbraw/zinc/64/22/49/396642249.db2.gz SUUULCGIEGQWEG-QFYYESIMSA-N 0 2 307.313 0.645 50 30 DCEALN CCOC(=O)C(O)=C(C#N)C=CC(C#N)=C(O)C(=O)OCC ZINC000005247300 181221386 /nfs/dbraw/zinc/22/13/86/181221386.db2.gz LTILKZCVQSJPSA-GMCFVEKCSA-N 0 2 306.274 0.087 50 30 DCEALN O=C1NC(=O)C(=NNc2ccc(Br)cc2)C(=O)N1 ZINC000002819815 395682000 /nfs/dbraw/zinc/68/20/00/395682000.db2.gz BVOJPPCMHBIQIB-UHFFFAOYSA-N 0 2 311.095 0.583 50 30 DCEALN N#Cc1nc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)[nH]c1C#N ZINC000026275005 182435963 /nfs/dbraw/zinc/43/59/63/182435963.db2.gz GEDJCLLNOBTKLV-UHFFFAOYSA-N 0 2 319.284 0.571 50 30 DCEALN CS(=O)(=O)c1ccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1 ZINC000026274190 295556071 /nfs/dbraw/zinc/55/60/71/295556071.db2.gz JSFJNMMAPXYKAF-UHFFFAOYSA-N 0 2 315.314 0.809 50 30 DCEALN C#CCNC(=O)CCc1nnc(-c2cccc(OC)c2)[nH]c1=O ZINC000034764621 395718017 /nfs/dbraw/zinc/71/80/17/395718017.db2.gz VWAQLCYSLJRAOM-UHFFFAOYSA-N 0 2 312.329 0.935 50 30 DCEALN CC1=C2C(=NC(=O)C(C#N)[C@]23c2cc(C)ccc2NC3=O)NN1 ZINC000585145664 396642266 /nfs/dbraw/zinc/64/22/66/396642266.db2.gz SUUULCGIEGQWEG-QLJPJBMISA-N 0 2 307.313 0.645 50 30 DCEALN CC(C)CN1C[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CC1=O ZINC000030113623 395701387 /nfs/dbraw/zinc/70/13/87/395701387.db2.gz LRJPKLNWNHSZET-SECBINFHSA-N 0 2 300.322 0.596 50 30 DCEALN CCCCCCCNC(=O)C(C#N)=N[N-]c1[nH+]c[nH]c1C(N)=O ZINC000008385543 520051990 /nfs/dbraw/zinc/05/19/90/520051990.db2.gz WBDMAMRYMDUEAE-KEBDBYFISA-N 0 2 319.369 0.887 50 30 DCEALN CN1C(=O)c2ccc(C(=O)Nc3nc(C#N)c(C#N)[nH]3)cc2C1=O ZINC000026268567 289859052 /nfs/dbraw/zinc/85/90/52/289859052.db2.gz AKPYNIAUMQUHHK-UHFFFAOYSA-N 0 2 320.268 0.631 50 30 DCEALN C=CCn1cc(-c2cn(CCc3n[nH]c(=O)[nH]3)nn2)c(C)n1 ZINC000091829958 193114327 /nfs/dbraw/zinc/11/43/27/193114327.db2.gz ZSKLKAOOZGIYQC-UHFFFAOYSA-N 0 2 300.326 0.290 50 30 DCEALN CCCCCCCNC(=O)C(C#N)=N[N-]c1[nH+]c[nH]c1C(N)=O ZINC000252633176 396023543 /nfs/dbraw/zinc/02/35/43/396023543.db2.gz WBDMAMRYMDUEAE-UHFFFAOYSA-N 0 2 319.369 0.887 50 30 DCEALN CC1=C2C(=NC(=O)C(C#N)[C@@]23c2cc(C)ccc2NC3=O)NN1 ZINC000585145661 396642151 /nfs/dbraw/zinc/64/21/51/396642151.db2.gz SUUULCGIEGQWEG-HWPZZCPQSA-N 0 2 307.313 0.645 50 30 DCEALN CC(=O)C(=N[N-]c1[nH+]c[nH]c1C(=O)N1CCCCC1)C(C)=O ZINC000005799102 181284866 /nfs/dbraw/zinc/28/48/66/181284866.db2.gz LGUQQQWCSCMTTD-UHFFFAOYSA-N 0 2 305.338 0.982 50 30 DCEALN C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3cccs3)C2)c1=O ZINC000101239055 415593661 /nfs/dbraw/zinc/59/36/61/415593661.db2.gz PRHDOFKBQHTKTD-QMMMGPOBSA-N 0 2 318.358 0.928 50 30 DCEALN C=CCn1c(O)c(C2=NN[C@H](c3cccs3)C2)c(=O)[nH]c1=O ZINC000101239055 415593667 /nfs/dbraw/zinc/59/36/67/415593667.db2.gz PRHDOFKBQHTKTD-QMMMGPOBSA-N 0 2 318.358 0.928 50 30 DCEALN CC(C)=N/N=C1/NC(=O)[C@@H](CC(=O)NC[C@@H]2CCCO2)S1 ZINC000010489292 395686125 /nfs/dbraw/zinc/68/61/25/395686125.db2.gz QBDMTWXZHPWCEQ-VHSXEESVSA-N 0 2 312.395 0.655 50 30 DCEALN CC(C)=N/N=C1/NC(=O)C(CC(=O)NC[C@@H]2CCCO2)S1 ZINC000010489292 395686126 /nfs/dbraw/zinc/68/61/26/395686126.db2.gz QBDMTWXZHPWCEQ-VHSXEESVSA-N 0 2 312.395 0.655 50 30 DCEALN O=C1NC(=O)C(=NNc2ccccc2C(F)(F)F)C(=O)N1 ZINC000005583911 395682764 /nfs/dbraw/zinc/68/27/64/395682764.db2.gz RBRXFAPCFAMLLS-UHFFFAOYSA-N 0 2 300.196 0.839 50 30 DCEALN COCC/N=C1/NC(=O)[C@H](CC(=O)NCc2ccccc2)S1 ZINC000021132754 522827717 /nfs/dbraw/zinc/82/77/17/522827717.db2.gz VZFKBJXRQCNOGR-LBPRGKRZSA-N 0 2 321.402 0.927 50 30 DCEALN CNC(=O)C[C@@H]1S/C(=N\N=Cc2ccc(OC)cc2)NC1=O ZINC000254828857 396031943 /nfs/dbraw/zinc/03/19/43/396031943.db2.gz VVOCOBBVLNKZFB-NSHDSACASA-N 0 2 320.374 0.753 50 30 DCEALN CNC(=O)CC1S/C(=N\N=Cc2ccc(OC)cc2)NC1=O ZINC000254828857 396031949 /nfs/dbraw/zinc/03/19/49/396031949.db2.gz VVOCOBBVLNKZFB-NSHDSACASA-N 0 2 320.374 0.753 50 30 DCEALN C/N=C1\S[C@@H](CC(=O)NCCCOC(C)C)C(=O)N1C ZINC000101144696 415593826 /nfs/dbraw/zinc/59/38/26/415593826.db2.gz RTDSPZBRUBBPOB-DZOVYVGFSA-N 0 2 301.412 0.867 50 30 DCEALN CCOC(=O)C(O)=C(C#N)C=CC(C#N)=C(O)C(=O)OCC ZINC000100206624 528547632 /nfs/dbraw/zinc/54/76/32/528547632.db2.gz LTILKZCVQSJPSA-QEBMPYFUSA-N 0 2 306.274 0.087 50 30 DCEALN COc1ccccc1/C=C/C(=O)c1c(O)n(C)c(=O)n(C)c1=O ZINC000005302427 181227592 /nfs/dbraw/zinc/22/75/92/181227592.db2.gz CIJLIBNWWZNIEI-CMDGGOBGSA-N 0 2 316.313 0.694 50 30 DCEALN CC1=C2C(=NC(=O)C(C#N)[C@]23c2cc(C)ccc2NC3=O)NN1 ZINC000585145662 396642078 /nfs/dbraw/zinc/64/20/78/396642078.db2.gz SUUULCGIEGQWEG-MGPLVRAMSA-N 0 2 307.313 0.645 50 30 DCEALN CC(C)=N/N=C1/NC(=O)[C@H](CC(=O)NC[C@@H]2CCCO2)S1 ZINC000010489291 395686080 /nfs/dbraw/zinc/68/60/80/395686080.db2.gz QBDMTWXZHPWCEQ-UWVGGRQHSA-N 0 2 312.395 0.655 50 30 DCEALN CC(C)=N/N=C1/NC(=O)C(CC(=O)NC[C@@H]2CCCO2)S1 ZINC000010489291 395686081 /nfs/dbraw/zinc/68/60/81/395686081.db2.gz QBDMTWXZHPWCEQ-UWVGGRQHSA-N 0 2 312.395 0.655 50 30 DCEALN CC(C)=N/N=C1/NC(=O)[C@H](CC(=O)NC[C@H]2CCCO2)S1 ZINC000010489294 395686113 /nfs/dbraw/zinc/68/61/13/395686113.db2.gz QBDMTWXZHPWCEQ-ZJUUUORDSA-N 0 2 312.395 0.655 50 30 DCEALN CC(C)=N/N=C1/NC(=O)C(CC(=O)NC[C@H]2CCCO2)S1 ZINC000010489294 395686114 /nfs/dbraw/zinc/68/61/14/395686114.db2.gz QBDMTWXZHPWCEQ-ZJUUUORDSA-N 0 2 312.395 0.655 50 30 DCEALN C[S+](C)c1c([O-])[nH]c(=O)n(CCc2ccc(F)cc2)c1=O ZINC000004820216 415130399 /nfs/dbraw/zinc/13/03/99/415130399.db2.gz RBMGRBQMFWSYDN-UHFFFAOYSA-O 0 2 311.358 0.861 50 30 DCEALN C[S+](C)c1c([O-])n(CCc2ccc(F)cc2)c(=O)[nH]c1=O ZINC000004820216 415130406 /nfs/dbraw/zinc/13/04/06/415130406.db2.gz RBMGRBQMFWSYDN-UHFFFAOYSA-O 0 2 311.358 0.861 50 30 DCEALN CC(C)=N/N=C1/NC(=O)[C@@H](CC(=O)NC[C@H]2CCCO2)S1 ZINC000010489296 395686023 /nfs/dbraw/zinc/68/60/23/395686023.db2.gz QBDMTWXZHPWCEQ-NXEZZACHSA-N 0 2 312.395 0.655 50 30 DCEALN CC(C)=N/N=C1/NC(=O)C(CC(=O)NC[C@H]2CCCO2)S1 ZINC000010489296 395686024 /nfs/dbraw/zinc/68/60/24/395686024.db2.gz QBDMTWXZHPWCEQ-NXEZZACHSA-N 0 2 312.395 0.655 50 30 DCEALN C[NH+]1CCN(S(=O)(=O)[N-]C(=O)c2c[nH]c3ccccc23)CC1 ZINC000020573110 182234142 /nfs/dbraw/zinc/23/41/42/182234142.db2.gz WQWMGYLGKUCOBW-UHFFFAOYSA-N 0 2 322.390 0.965 50 30 DCEALN N#Cc1nc(NC(=O)CCNC(=O)c2ccccc2)[nH]c1C#N ZINC000012544340 395687737 /nfs/dbraw/zinc/68/77/37/395687737.db2.gz CCRTZOAQRCRMCU-UHFFFAOYSA-N 0 2 308.301 0.912 50 30 DCEALN N#Cc1c(NC=C2C(=O)NC(=O)NC2=O)sc2c1CCC2 ZINC000006562427 303177439 /nfs/dbraw/zinc/17/74/39/303177439.db2.gz UZDVFMLVAHVWRV-UHFFFAOYSA-N 0 2 302.315 0.770 50 30 DCEALN COc1cc([N+](=O)[O-])cc(C=NNc2nnc(C)c(=O)[nH]2)c1O ZINC000011990338 395686989 /nfs/dbraw/zinc/68/69/89/395686989.db2.gz ISGAYDSBDJQSEK-WLRTZDKTSA-N 0 2 320.265 0.542 50 30 DCEALN O=C1NC(=O)C(=NNc2ccccc2Br)C(=O)N1 ZINC000004598931 304656189 /nfs/dbraw/zinc/65/61/89/304656189.db2.gz KLQAILIHFBADII-UHFFFAOYSA-N 0 2 311.095 0.583 50 30 DCEALN N#CC1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1N1CCOCC1 ZINC000019891716 395691187 /nfs/dbraw/zinc/69/11/87/395691187.db2.gz LDRPAFHNKPUAIL-OCCSQVGLSA-N 0 2 302.290 0.922 50 30 DCEALN CC(=O)Nc1ccc(NN=C2C(C)=NN(C(N)=S)C2=O)cc1 ZINC000100008738 415590223 /nfs/dbraw/zinc/59/02/23/415590223.db2.gz XNKWTAXPOFCJRM-BOPFTXTBSA-N 0 2 318.362 0.875 50 30 DCEALN CC(C)(O)C#Cc1ccc(-c2cn(Cc3n[nH]c(=O)[nH]3)nn2)cc1 ZINC000091435116 193055137 /nfs/dbraw/zinc/05/51/37/193055137.db2.gz AWYKXMBAOAUWJU-UHFFFAOYSA-N 0 2 324.344 0.527 50 30 DCEALN CC(C)n1nccc1/C=C\C(=O)c1c(O)n(C)c(=O)n(C)c1=O ZINC000606445586 397681810 /nfs/dbraw/zinc/68/18/10/397681810.db2.gz KOOBCLUQFCJFRW-WAYWQWQTSA-N 0 2 318.333 0.463 50 30 DCEALN C/N=C1/S[C@@H](CC(=O)NCCCOC(C)C)C(=O)N1C ZINC000001893223 415125571 /nfs/dbraw/zinc/12/55/71/415125571.db2.gz RTDSPZBRUBBPOB-NJERVBSYSA-N 0 2 301.412 0.867 50 30 DCEALN CCOC(=O)C1N=NN(N=Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000033428855 521605617 /nfs/dbraw/zinc/60/56/17/521605617.db2.gz YSUGSORZRBOAEK-QPEQYQDCSA-N 0 2 305.250 0.951 50 30 DCEALN CCOC(=O)N1CCC(C(=O)Nc2nc(C#N)c(C#N)[nH]2)CC1 ZINC000026274324 395694249 /nfs/dbraw/zinc/69/42/49/395694249.db2.gz CJTJSXWLRLJUIK-UHFFFAOYSA-N 0 2 316.321 0.960 50 30 DCEALN O=[N+]([O-])c1ccc(/C(=N/O)C23CN4CN(CN(C4)C2)C3)cc1 ZINC000019321443 304801907 /nfs/dbraw/zinc/80/19/07/304801907.db2.gz QTBDMSPAUGAATN-SQFISAMPSA-N 0 2 303.322 0.579 50 30 DCEALN N#CC1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1N1CCOCC1 ZINC000019891718 395691211 /nfs/dbraw/zinc/69/12/11/395691211.db2.gz LDRPAFHNKPUAIL-GXTWGEPZSA-N 0 2 302.290 0.922 50 30 DCEALN CCOC(=O)C(C#N)=N[N-]c1[nH+]c[nH]c1C(=O)N1CCCCC1 ZINC000004635228 181130808 /nfs/dbraw/zinc/13/08/08/181130808.db2.gz NUMUAGMVFVZBEU-VCHYOVAHSA-N 0 2 318.337 0.890 50 30 DCEALN CCOC(=O)CNC(O)=NS(=O)(=O)c1ccc(C)cc1 ZINC000071772670 396114498 /nfs/dbraw/zinc/11/44/98/396114498.db2.gz QMMQYZVIGROHJP-UHFFFAOYSA-N 0 2 300.336 0.750 50 30 DCEALN C/N=C1/S[C@H](CC(=O)NCCCOC(C)C)C(=O)N1C ZINC000001893228 526416463 /nfs/dbraw/zinc/41/64/63/526416463.db2.gz RTDSPZBRUBBPOB-WBNXYMAISA-N 0 2 301.412 0.867 50 30 DCEALN N#CC1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1N1CCOCC1 ZINC000019891721 395691229 /nfs/dbraw/zinc/69/12/29/395691229.db2.gz LDRPAFHNKPUAIL-TZMCWYRMSA-N 0 2 302.290 0.922 50 30 DCEALN CCOC(=O)C(=C(O)Cn1cnc(C#N)n1)c1nc(C)cs1 ZINC000103035029 185430174 /nfs/dbraw/zinc/43/01/74/185430174.db2.gz CZQDMQFTEZISDJ-LLVKDONJSA-N 0 2 319.346 0.831 50 30 DCEALN CC/C(=N\c1ccccc1N)c1c(O)n(C)c(=O)n(C)c1=O ZINC000102443011 415599016 /nfs/dbraw/zinc/59/90/16/415599016.db2.gz DFBQTDZXFFNDPX-LICLKQGHSA-N 0 2 302.334 0.903 50 30 DCEALN N#CC(=N[N-]c1[nH+]c[nH]c1C(N)=O)C(=O)NCc1ccccc1 ZINC000252608352 396023187 /nfs/dbraw/zinc/02/31/87/396023187.db2.gz HJRNUWCDFKSZPS-UHFFFAOYSA-N 0 2 311.305 0.116 50 30 DCEALN C=CCNC(=O)CSc1nc(O)c(CCOCC)c(=O)[nH]1 ZINC000013957220 395688934 /nfs/dbraw/zinc/68/89/34/395688934.db2.gz ACMFASQFXIERFW-UHFFFAOYSA-N 0 2 313.379 0.449 50 30 DCEALN COc1ccc(NN=C2C(=O)NC(=O)NC2=O)c([N+](=O)[O-])c1 ZINC000016215598 182036841 /nfs/dbraw/zinc/03/68/41/182036841.db2.gz FHPBBTBFVCSEFU-UHFFFAOYSA-N 0 2 307.222 0.578 50 30 DCEALN Cn1nc([N+](=O)[O-])nc1N=NCc1cc([N+](=O)[O-])ccc1O ZINC000020071763 182185462 /nfs/dbraw/zinc/18/54/62/182185462.db2.gz NOKGUQULXCQOKQ-VZUCSPMQSA-N 0 2 307.226 0.783 50 30 DCEALN N#CC1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1N1CCOCC1 ZINC000019891712 395691110 /nfs/dbraw/zinc/69/11/10/395691110.db2.gz LDRPAFHNKPUAIL-JSGCOSHPSA-N 0 2 302.290 0.922 50 30 DCEALN CCOC(=O)C(=C(O)Cn1cnc(C#N)n1)c1nc(C)cs1 ZINC000103035031 415606398 /nfs/dbraw/zinc/60/63/98/415606398.db2.gz CZQDMQFTEZISDJ-NSHDSACASA-N 0 2 319.346 0.831 50 30 DCEALN C=CCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3cccs3)C2)c1=O ZINC000101239058 415593422 /nfs/dbraw/zinc/59/34/22/415593422.db2.gz PRHDOFKBQHTKTD-MRVPVSSYSA-N 0 2 318.358 0.928 50 30 DCEALN C=CCn1c(O)c(C2=NN[C@@H](c3cccs3)C2)c(=O)[nH]c1=O ZINC000101239058 415593431 /nfs/dbraw/zinc/59/34/31/415593431.db2.gz PRHDOFKBQHTKTD-MRVPVSSYSA-N 0 2 318.358 0.928 50 30 DCEALN C/N=C1\S[C@H](CC(=O)NCCCOC(C)C)C(=O)N1C ZINC000101144694 415593853 /nfs/dbraw/zinc/59/38/53/415593853.db2.gz RTDSPZBRUBBPOB-YAWLZAOSSA-N 0 2 301.412 0.867 50 30 DCEALN Cc1nnc(=O)[nH]c1NN=Cc1cc([N+](=O)[O-])c(O)cc1O ZINC000038827325 183010612 /nfs/dbraw/zinc/01/06/12/183010612.db2.gz KZECQRQJVLWGFB-UUILKARUSA-N 0 2 306.238 0.239 50 30 DCEALN N#Cc1nc(NC(=O)CN2C(=O)c3ccccc3C2=O)[nH]c1C#N ZINC000003182513 303215969 /nfs/dbraw/zinc/21/59/69/303215969.db2.gz LNWBRGPNHRMCOC-UHFFFAOYSA-N 0 2 320.268 0.388 50 30 DCEALN CCOC(=O)C1N=NN(N=Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000005957540 181300927 /nfs/dbraw/zinc/30/09/27/181300927.db2.gz YSUGSORZRBOAEK-NTUHNPAUSA-N 0 2 305.250 0.951 50 30 DCEALN N#CC(=N[N-]c1[nH+]c[nH]c1C(N)=O)C(=O)NCc1ccccc1 ZINC000005807405 181285499 /nfs/dbraw/zinc/28/54/99/181285499.db2.gz HJRNUWCDFKSZPS-JMIUGGIZSA-N 0 2 311.305 0.116 50 30 DCEALN CS(=O)(=O)Nc1nc2ccc(C(=O)NCC#N)cc2s1 ZINC000013683051 395688809 /nfs/dbraw/zinc/68/88/09/395688809.db2.gz CJYWXXWVPJZQHS-UHFFFAOYSA-N 0 2 310.360 0.921 50 30 DCEALN O=[N+]([O-])c1cccc(C(=NO)C23CN4CN(CN(C4)C2)C3)c1 ZINC000252603923 396022992 /nfs/dbraw/zinc/02/29/92/396022992.db2.gz FUUBLQRTZXLFAI-UHFFFAOYSA-N 0 2 303.322 0.579 50 30 DCEALN C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3ccccc3)C2)c1=O ZINC000101239061 415593578 /nfs/dbraw/zinc/59/35/78/415593578.db2.gz UNOYCHUWZQHCNG-NSHDSACASA-N 0 2 312.329 0.867 50 30 DCEALN C=CCn1c(O)c(C2=NN[C@H](c3ccccc3)C2)c(=O)[nH]c1=O ZINC000101239061 415593583 /nfs/dbraw/zinc/59/35/83/415593583.db2.gz UNOYCHUWZQHCNG-NSHDSACASA-N 0 2 312.329 0.867 50 30 DCEALN C#CCNC(=O)CCc1nnc(-c2ccc(OC)cc2)[nH]c1=O ZINC000034762769 395718259 /nfs/dbraw/zinc/71/82/59/395718259.db2.gz ZSMHULYTBAQLFU-UHFFFAOYSA-N 0 2 312.329 0.935 50 30 DCEALN C#Cc1cncc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1 ZINC000225501627 395861840 /nfs/dbraw/zinc/86/18/40/395861840.db2.gz INHAXXUPIFCAOD-UHFFFAOYSA-N 0 2 312.329 0.962 50 30 DCEALN CC(C)n1nccc1/C=C/C(=O)c1c(O)n(C)c(=O)n(C)c1=O ZINC000585135964 396641550 /nfs/dbraw/zinc/64/15/50/396641550.db2.gz KOOBCLUQFCJFRW-AATRIKPKSA-N 0 2 318.333 0.463 50 30 DCEALN CC(=O)Nc1ccc(NN=C2C(C)=NN(C(N)=S)C2=O)cc1 ZINC000100512514 415592189 /nfs/dbraw/zinc/59/21/89/415592189.db2.gz XNKWTAXPOFCJRM-GZTJUZNOSA-N 0 2 318.362 0.875 50 30 DCEALN O=[N+]([O-])c1ccc(O)c(/C=N/C23CN4CN(CN(C4)C2)C3)c1 ZINC000019324997 304803543 /nfs/dbraw/zinc/80/35/43/304803543.db2.gz MBJVNSGPVKUYCI-SYZQJQIISA-N 0 2 303.322 0.277 50 30 DCEALN CC(C)CN1C[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CC1=O ZINC000030113622 395701581 /nfs/dbraw/zinc/70/15/81/395701581.db2.gz LRJPKLNWNHSZET-VIFPVBQESA-N 0 2 300.322 0.596 50 30 DCEALN O=[N+]([O-])c1ccc(/C(=N\O)C23CN4CN(CN(C4)C2)C3)cc1 ZINC000100333329 304801890 /nfs/dbraw/zinc/80/18/90/304801890.db2.gz QTBDMSPAUGAATN-FYWRMAATSA-N 0 2 303.322 0.579 50 30 DCEALN COCC/N=C1/NC(=O)[C@@H](CC(=O)NCc2ccccc2)S1 ZINC000021132749 522829547 /nfs/dbraw/zinc/82/95/47/522829547.db2.gz VZFKBJXRQCNOGR-GFCCVEGCSA-N 0 2 321.402 0.927 50 30 DCEALN O=[N+]([O-])c1ccc(C(=NO)C23CN4CN(CN(C4)C2)C3)cc1 ZINC000252320771 396019022 /nfs/dbraw/zinc/01/90/22/396019022.db2.gz QTBDMSPAUGAATN-UHFFFAOYSA-N 0 2 303.322 0.579 50 30 DCEALN