smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OCC(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000035867450 570466680 /nfs/dbraw/zinc/46/66/80/570466680.db2.gz WKJJYEWNPVFSMB-UHFFFAOYSA-N 0 2 377.378 2.201 50 5 GEBALN CC(=O)c1ccc(N2C(=O)[C@@H]3C(c4ccc([N+](=O)[O-])cc4)=NO[C@@H]3C2=O)cc1 ZINC000100925311 570781088 /nfs/dbraw/zinc/78/10/88/570781088.db2.gz VZGFPANIASJQBY-WBVHZDCISA-N 0 2 379.328 2.090 50 5 GEBALN O=c1[nH]c(O)c(C2=NN[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)n1C1CCCCC1 ZINC000101396085 570821712 /nfs/dbraw/zinc/82/17/12/570821712.db2.gz FHRZJNYDOUBDNC-AWEZNQCLSA-N 0 2 399.407 2.094 50 5 GEBALN O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1C1=NN[C@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC000101396085 570821715 /nfs/dbraw/zinc/82/17/15/570821715.db2.gz FHRZJNYDOUBDNC-AWEZNQCLSA-N 0 2 399.407 2.094 50 5 GEBALN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OC ZINC000004694359 204065256 /nfs/dbraw/zinc/06/52/56/204065256.db2.gz CRYUKTOYWWHZJZ-ONEGZZNKSA-N 0 2 398.169 2.334 50 5 GEBALN COc1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)c([N+](=O)[O-])c1 ZINC000008704478 204284284 /nfs/dbraw/zinc/28/42/84/204284284.db2.gz OGQLKINRWUTGFF-CYBMUJFWSA-N 0 2 378.410 2.026 50 5 GEBALN COc1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)c([N+](=O)[O-])c1 ZINC000008704478 204284287 /nfs/dbraw/zinc/28/42/87/204284287.db2.gz OGQLKINRWUTGFF-CYBMUJFWSA-N 0 2 378.410 2.026 50 5 GEBALN Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)c1 ZINC000016349632 570922879 /nfs/dbraw/zinc/92/28/79/570922879.db2.gz NQLTZJHRADGEBQ-ZSOIEALJSA-N 0 2 396.359 2.140 50 5 GEBALN COC(=O)c1cccc(OC)c1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000170602166 570861732 /nfs/dbraw/zinc/86/17/32/570861732.db2.gz DEUJFLBIQSLFKB-UHFFFAOYSA-N 0 2 380.378 2.499 50 5 GEBALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1 ZINC000022195115 570801046 /nfs/dbraw/zinc/80/10/46/570801046.db2.gz USHXUEGYYAAHPZ-ZDUSSCGKSA-N 0 2 380.426 2.272 50 5 GEBALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1 ZINC000022195115 570801047 /nfs/dbraw/zinc/80/10/47/570801047.db2.gz USHXUEGYYAAHPZ-ZDUSSCGKSA-N 0 2 380.426 2.272 50 5 GEBALN O=C(COc1ccccc1[N+](=O)[O-])NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000018217416 570810707 /nfs/dbraw/zinc/81/07/07/570810707.db2.gz FGPPCJCJVSNFEX-UHFFFAOYSA-N 0 2 385.420 2.122 50 5 GEBALN O=C(COc1ccccc1[N+](=O)[O-])NCc1ccc(CN2CCOCC2)cc1 ZINC000018217416 570810716 /nfs/dbraw/zinc/81/07/16/570810716.db2.gz FGPPCJCJVSNFEX-UHFFFAOYSA-N 0 2 385.420 2.122 50 5 GEBALN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2ON=C(c3ccc(F)cc3)C2=C1O ZINC000101344335 570820597 /nfs/dbraw/zinc/82/05/97/570820597.db2.gz AMJOLWGKZJFKNW-HOCLYGCPSA-N 0 2 385.307 2.035 50 5 GEBALN CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000012520870 570827451 /nfs/dbraw/zinc/82/74/51/570827451.db2.gz WRPFISYGCJMQQR-UHFFFAOYSA-N 0 2 399.450 2.084 50 5 GEBALN C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(F)cc3[N+](=O)[O-])cc2NC1=O ZINC000028810702 204882114 /nfs/dbraw/zinc/88/21/14/204882114.db2.gz CCFYLVCCGUTPHK-MRVPVSSYSA-N 0 2 381.341 2.254 50 5 GEBALN COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1SC(N2CCCC2)=NC1=O ZINC000022195216 570801142 /nfs/dbraw/zinc/80/11/42/570801142.db2.gz YDCCVTWTKMXWEN-ZDUSSCGKSA-N 0 2 378.410 2.026 50 5 GEBALN COc1ccc([N+](=O)[O-])cc1NC(=O)CC1SC(N2CCCC2)=NC1=O ZINC000022195216 570801145 /nfs/dbraw/zinc/80/11/45/570801145.db2.gz YDCCVTWTKMXWEN-ZDUSSCGKSA-N 0 2 378.410 2.026 50 5 GEBALN O=c1[nH]c(O)c(C2=NN[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)n1C1CCCCC1 ZINC000101762226 570832676 /nfs/dbraw/zinc/83/26/76/570832676.db2.gz HGWMLXWRSWUHOC-CQSZACIVSA-N 0 2 399.407 2.094 50 5 GEBALN O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1C1=NN[C@@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000101762226 570832681 /nfs/dbraw/zinc/83/26/81/570832681.db2.gz HGWMLXWRSWUHOC-CQSZACIVSA-N 0 2 399.407 2.094 50 5 GEBALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S1 ZINC000022195117 207248564 /nfs/dbraw/zinc/24/85/64/207248564.db2.gz HUNKTFFWIAQXNW-CYBMUJFWSA-N 0 2 380.426 2.272 50 5 GEBALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S1 ZINC000022195117 207248567 /nfs/dbraw/zinc/24/85/67/207248567.db2.gz HUNKTFFWIAQXNW-CYBMUJFWSA-N 0 2 380.426 2.272 50 5 GEBALN COc1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c([N+](=O)[O-])c1 ZINC000006581491 570483116 /nfs/dbraw/zinc/48/31/16/570483116.db2.gz OOUPLHMCRJQJMO-AWEZNQCLSA-N 0 2 392.437 2.416 50 5 GEBALN COc1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c([N+](=O)[O-])c1 ZINC000006581491 570483120 /nfs/dbraw/zinc/48/31/20/570483120.db2.gz OOUPLHMCRJQJMO-AWEZNQCLSA-N 0 2 392.437 2.416 50 5 GEBALN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1O ZINC000004719477 570857049 /nfs/dbraw/zinc/85/70/49/570857049.db2.gz WDVLEOJQXOYKOG-NSCUHMNNSA-N 0 2 384.142 2.031 50 5 GEBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cnn(COCC(F)(F)F)c2)cc1 ZINC000002803794 531505073 /nfs/dbraw/zinc/50/50/73/531505073.db2.gz SLWUTXXXQDOUNA-UHFFFAOYSA-N 0 2 380.304 2.129 50 5 GEBALN COC(=O)[C@@](NC(C)=O)(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(F)(F)F ZINC000002050403 206396285 /nfs/dbraw/zinc/39/62/85/206396285.db2.gz SNELLIBMYLTTDE-GFCCVEGCSA-N 0 2 392.315 2.184 50 5 GEBALN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC[C@H](C)O ZINC000036274710 570591714 /nfs/dbraw/zinc/59/17/14/570591714.db2.gz LYHZUDYXLJFBIU-NSHDSACASA-N 0 2 381.410 2.197 50 5 GEBALN CC(=O)c1ccc(N2C(=O)[C@H]3ON=C(c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)cc1 ZINC000101621238 570828134 /nfs/dbraw/zinc/82/81/34/570828134.db2.gz VZGFPANIASJQBY-RDJZCZTQSA-N 0 2 379.328 2.090 50 5 GEBALN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(c3cccc([N+](=O)[O-])c3)=NO[C@@H]2C1=O ZINC000101034394 208385947 /nfs/dbraw/zinc/38/59/47/208385947.db2.gz PNCQIGDHZKWVGG-ZBFHGGJFSA-N 0 2 396.315 2.104 50 5 GEBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ncn(Cc3ccc(F)cc3)n2)c1 ZINC000006373294 220931428 /nfs/dbraw/zinc/93/14/28/220931428.db2.gz OFOPWMAEIVRNDN-UHFFFAOYSA-N 0 2 377.357 2.175 50 5 GEBALN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC[C@@H](C)O ZINC000036274712 570591537 /nfs/dbraw/zinc/59/15/37/570591537.db2.gz LYHZUDYXLJFBIU-LLVKDONJSA-N 0 2 381.410 2.197 50 5 GEBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(I)c2)[nH]1 ZINC000004180416 531510038 /nfs/dbraw/zinc/51/00/38/531510038.db2.gz LPEMWCDNPZVDGN-SNAWJCMRSA-N 0 2 385.117 2.159 50 5 GEBALN COC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)c(C)c1 ZINC000025453980 207304162 /nfs/dbraw/zinc/30/41/62/207304162.db2.gz KUNDFTVGAPRFRF-UHFFFAOYSA-N 0 2 380.378 2.499 50 5 GEBALN O=C(c1ccc([N+](=O)[O-])cc1O)N1C[C@H]2OCCN(Cc3ccccc3)[C@H]2C1 ZINC000096012455 208253892 /nfs/dbraw/zinc/25/38/92/208253892.db2.gz LBQFUTSLHKWBGQ-PKOBYXMFSA-N 0 2 383.404 2.026 50 5 GEBALN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2ON=C(c3ccc(F)cc3)C2=C1O ZINC000101124953 208388445 /nfs/dbraw/zinc/38/84/45/208388445.db2.gz AMJOLWGKZJFKNW-ZBFHGGJFSA-N 0 2 385.307 2.035 50 5 GEBALN COc1cc(N2C(=O)[C@H]3ON=C(c4ccc(F)cc4)C3=C2O)c(C)cc1[N+](=O)[O-] ZINC000101194717 208389172 /nfs/dbraw/zinc/38/91/72/208389172.db2.gz AQXWXYAILJBGQP-WBVHZDCISA-N 0 2 399.334 2.343 50 5 GEBALN O=c1[nH]c(O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)n1C1CCCCC1 ZINC000101762222 208399279 /nfs/dbraw/zinc/39/92/79/208399279.db2.gz HGWMLXWRSWUHOC-AWEZNQCLSA-N 0 2 399.407 2.094 50 5 GEBALN O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1C1=NN[C@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000101762222 208399285 /nfs/dbraw/zinc/39/92/85/208399285.db2.gz HGWMLXWRSWUHOC-AWEZNQCLSA-N 0 2 399.407 2.094 50 5 GEBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ncn(Cc3cccc(F)c3)n2)c1 ZINC000006373291 220931817 /nfs/dbraw/zinc/93/18/17/220931817.db2.gz OZHWBMGGFGDHIQ-UHFFFAOYSA-N 0 2 377.357 2.175 50 5 GEBALN COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1SC(N2CCCCC2)=NC1=O ZINC000005156934 570437750 /nfs/dbraw/zinc/43/77/50/570437750.db2.gz LNCWMFWGJMUKRT-AWEZNQCLSA-N 0 2 392.437 2.416 50 5 GEBALN COc1ccc([N+](=O)[O-])cc1NC(=O)CC1SC(N2CCCCC2)=NC1=O ZINC000005156934 570437754 /nfs/dbraw/zinc/43/77/54/570437754.db2.gz LNCWMFWGJMUKRT-AWEZNQCLSA-N 0 2 392.437 2.416 50 5 GEBALN COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H]1SC(N2CCCCC2)=NC1=O ZINC000005156932 570437844 /nfs/dbraw/zinc/43/78/44/570437844.db2.gz LNCWMFWGJMUKRT-CQSZACIVSA-N 0 2 392.437 2.416 50 5 GEBALN COc1ccc([N+](=O)[O-])cc1NC(=O)CC1SC(N2CCCCC2)=NC1=O ZINC000005156932 570437847 /nfs/dbraw/zinc/43/78/47/570437847.db2.gz LNCWMFWGJMUKRT-CQSZACIVSA-N 0 2 392.437 2.416 50 5 GEBALN CCSCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000035948771 570481948 /nfs/dbraw/zinc/48/19/48/570481948.db2.gz AOPGUOHPNHCGPW-AWEZNQCLSA-N 0 2 381.410 2.225 50 5 GEBALN COC(=O)c1sc(NS(=O)(=O)CCc2ccccc2[N+](=O)[O-])nc1C ZINC000095452955 208183482 /nfs/dbraw/zinc/18/34/82/208183482.db2.gz FBXOZRXHWGAPEE-UHFFFAOYSA-N 0 2 385.423 2.131 50 5 GEBALN O=C(c1ccc([N+](=O)[O-])cc1O)N1C[C@@H]2OCCN(Cc3ccccc3)[C@H]2C1 ZINC000096012454 208253860 /nfs/dbraw/zinc/25/38/60/208253860.db2.gz LBQFUTSLHKWBGQ-HKUYNNGSSA-N 0 2 383.404 2.026 50 5 GEBALN CCOc1ccc(-n2c3cc4c(cc3cc3c(=O)[nH]c(=O)nc2-3)OCO4)cc1 ZINC000001133908 206357107 /nfs/dbraw/zinc/35/71/07/206357107.db2.gz KDVSQQPUUCROSZ-UHFFFAOYSA-N 0 2 377.356 2.306 50 5 GEBALN CCS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])o3)o2)cc1 ZINC000036674884 570788009 /nfs/dbraw/zinc/78/80/09/570788009.db2.gz JGCHZXIIWXKJRM-UHFFFAOYSA-N 0 2 392.349 2.284 50 5 GEBALN CC(=O)c1ccc(N2C(=O)[C@@H]3ON=C(c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000103559673 570886887 /nfs/dbraw/zinc/88/68/87/570886887.db2.gz KPUHHPRJEXFCPD-NVXWUHKLSA-N 0 2 379.328 2.090 50 5 GEBALN O=C(c1ccc([N+](=O)[O-])cc1O)N1C[C@@H]2[C@H](C1)OCCN2Cc1ccccc1 ZINC000108392401 570988409 /nfs/dbraw/zinc/98/84/09/570988409.db2.gz LBQFUTSLHKWBGQ-MJGOQNOKSA-N 0 2 383.404 2.026 50 5 GEBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ncn(Cc3ccccc3F)n2)c1 ZINC000017077148 210201962 /nfs/dbraw/zinc/20/19/62/210201962.db2.gz QGZMHJKOFFEQPG-UHFFFAOYSA-N 0 2 377.357 2.175 50 5 GEBALN COC(=O)[C@](NC(C)=O)(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(F)(F)F ZINC000002050404 209343197 /nfs/dbraw/zinc/34/31/97/209343197.db2.gz SNELLIBMYLTTDE-LBPRGKRZSA-N 0 2 392.315 2.184 50 5 GEBALN CC(=O)c1ccc(N2C(=O)[C@@H]3C(c4cccc([N+](=O)[O-])c4)=NO[C@@H]3C2=O)cc1 ZINC000101045803 211393873 /nfs/dbraw/zinc/39/38/73/211393873.db2.gz KPUHHPRJEXFCPD-WBVHZDCISA-N 0 2 379.328 2.090 50 5 GEBALN O=[N+]([O-])c1ccc(Nc2ccc(O)cc2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000005689786 570810808 /nfs/dbraw/zinc/81/08/08/570810808.db2.gz JWOJKWKKZDFMEY-UHFFFAOYSA-N 0 2 379.394 2.065 50 5 GEBALN CC(=O)c1ccc(N2C(=O)[C@@H]3ON=C(c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)cc1 ZINC000101621247 570828113 /nfs/dbraw/zinc/82/81/13/570828113.db2.gz VZGFPANIASJQBY-NVXWUHKLSA-N 0 2 379.328 2.090 50 5 GEBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ncn(Cc2cccc(F)c2)n1 ZINC000017077147 210201616 /nfs/dbraw/zinc/20/16/16/210201616.db2.gz BKLUKSREIGXIOK-UHFFFAOYSA-N 0 2 377.357 2.175 50 5 GEBALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S1 ZINC000022195120 570801106 /nfs/dbraw/zinc/80/11/06/570801106.db2.gz HUNKTFFWIAQXNW-ZDUSSCGKSA-N 0 2 380.426 2.272 50 5 GEBALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S1 ZINC000022195120 570801111 /nfs/dbraw/zinc/80/11/11/570801111.db2.gz HUNKTFFWIAQXNW-ZDUSSCGKSA-N 0 2 380.426 2.272 50 5 GEBALN CC(=O)c1ccc(N2C(=O)[C@H]3ON=C(c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000103559660 570886595 /nfs/dbraw/zinc/88/65/95/570886595.db2.gz KPUHHPRJEXFCPD-RDJZCZTQSA-N 0 2 379.328 2.090 50 5 GEBALN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2ON=C(c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000104078057 570894854 /nfs/dbraw/zinc/89/48/54/570894854.db2.gz JZHLYFJDIGARKY-GDBMZVCRSA-N 0 2 396.315 2.104 50 5 GEBALN O=C(c1ccc([N+](=O)[O-])cc1O)N1C[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1 ZINC000108392397 570988420 /nfs/dbraw/zinc/98/84/20/570988420.db2.gz LBQFUTSLHKWBGQ-IEBWSBKVSA-N 0 2 383.404 2.026 50 5 GEBALN Cc1nn(C)c2ncc(S(=O)(=O)Nc3cc(Cl)cc([N+](=O)[O-])c3O)cc12 ZINC000095985514 211290694 /nfs/dbraw/zinc/29/06/94/211290694.db2.gz GMMKWTQIJVCBFP-UHFFFAOYSA-N 0 2 397.800 2.345 50 5 GEBALN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OC ZINC000033922317 570530381 /nfs/dbraw/zinc/53/03/81/570530381.db2.gz CRYUKTOYWWHZJZ-ARJAWSKDSA-N 0 2 398.169 2.334 50 5 GEBALN CCc1nc2n(n1)C(=O)C([C@@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1)S2 ZINC000022854226 570556594 /nfs/dbraw/zinc/55/65/94/570556594.db2.gz PHUZPRNBDHEBLA-CQSZACIVSA-N 0 2 389.437 2.389 50 5 GEBALN CC1(C)CC(=O)c2c([nH]c3nc(=O)[nH]c(=O)c-3c2-c2ccc([N+](=O)[O-])cc2)C1 ZINC000005444213 570595387 /nfs/dbraw/zinc/59/53/87/570595387.db2.gz AKMYIZKKLDROIR-UHFFFAOYSA-N 0 2 380.360 2.342 50 5 aggregator GEBALN O=c1ccc(-c2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)s2)n[nH]1 ZINC000015936775 210179971 /nfs/dbraw/zinc/17/99/71/210179971.db2.gz NWHOPOHRFRDQKB-UHFFFAOYSA-N 0 2 378.391 2.207 50 5 GEBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 ZINC000002780312 209383353 /nfs/dbraw/zinc/38/33/53/209383353.db2.gz VGOQHEGJVXGLJW-UHFFFAOYSA-N 0 2 377.357 2.175 50 5 GEBALN COc1cc(Br)c(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC ZINC000005050293 570404602 /nfs/dbraw/zinc/40/46/02/570404602.db2.gz WCKLAOUFNOUVEQ-ONEGZZNKSA-N 0 2 398.169 2.334 50 5 GEBALN Cn1nc(-c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)ccc1=O ZINC000010324885 209329925 /nfs/dbraw/zinc/32/99/25/209329925.db2.gz OGGVJKHGZMUMQK-UHFFFAOYSA-N 0 2 386.389 2.156 50 5 GEBALN COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H]1SC(N2CCCC2)=NC1=O ZINC000022195219 570800845 /nfs/dbraw/zinc/80/08/45/570800845.db2.gz YDCCVTWTKMXWEN-CYBMUJFWSA-N 0 2 378.410 2.026 50 5 GEBALN COc1ccc([N+](=O)[O-])cc1NC(=O)CC1SC(N2CCCC2)=NC1=O ZINC000022195219 570800847 /nfs/dbraw/zinc/80/08/47/570800847.db2.gz YDCCVTWTKMXWEN-CYBMUJFWSA-N 0 2 378.410 2.026 50 5 GEBALN Cc1nc2n(n1)C(=O)C([C@@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1)S2 ZINC000023157609 570920389 /nfs/dbraw/zinc/92/03/89/570920389.db2.gz DFLRKFCCKNZGJP-CYBMUJFWSA-N 0 2 375.410 2.135 50 5 GEBALN CN(C)c1ccc(C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cc1[N+](=O)[O-] ZINC000012742920 221223711 /nfs/dbraw/zinc/22/37/11/221223711.db2.gz ZXDZJBGZRFNTSA-UHFFFAOYSA-N 0 2 387.421 2.231 50 5 GEBALN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@H](c1cccc(F)c1)N1CCOCC1 ZINC000096012022 222371911 /nfs/dbraw/zinc/37/19/11/222371911.db2.gz ULMKXIIDNNRZAY-KRWDZBQOSA-N 0 2 375.356 2.452 50 5 GEBALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1 ZINC000022195112 570800867 /nfs/dbraw/zinc/80/08/67/570800867.db2.gz USHXUEGYYAAHPZ-CYBMUJFWSA-N 0 2 380.426 2.272 50 5 GEBALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1 ZINC000022195112 570800869 /nfs/dbraw/zinc/80/08/69/570800869.db2.gz USHXUEGYYAAHPZ-CYBMUJFWSA-N 0 2 380.426 2.272 50 5 GEBALN O=c1[nH]nc(Sc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])[nH]1 ZINC000170616209 570873779 /nfs/dbraw/zinc/87/37/79/570873779.db2.gz HEVBMOFPMSAANY-UHFFFAOYSA-N 0 2 399.454 2.134 50 5 GEBALN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2ON=C(c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000103559107 570886683 /nfs/dbraw/zinc/88/66/83/570886683.db2.gz PNCQIGDHZKWVGG-GDBMZVCRSA-N 0 2 396.315 2.104 50 5 GEBALN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2ON=C(c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O ZINC000103559100 570886765 /nfs/dbraw/zinc/88/67/65/570886765.db2.gz PNCQIGDHZKWVGG-HOCLYGCPSA-N 0 2 396.315 2.104 50 5 GEBALN CCSCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000035948764 570481759 /nfs/dbraw/zinc/48/17/59/570481759.db2.gz AOPGUOHPNHCGPW-CQSZACIVSA-N 0 2 381.410 2.225 50 5 GEBALN Cc1nc2n(n1)C(=O)C([C@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1)S2 ZINC000023157606 570920515 /nfs/dbraw/zinc/92/05/15/570920515.db2.gz DFLRKFCCKNZGJP-ZDUSSCGKSA-N 0 2 375.410 2.135 50 5 GEBALN COc1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c([N+](=O)[O-])c1 ZINC000006566168 570479132 /nfs/dbraw/zinc/47/91/32/570479132.db2.gz OOUPLHMCRJQJMO-CQSZACIVSA-N 0 2 392.437 2.416 50 5 GEBALN COc1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c([N+](=O)[O-])c1 ZINC000006566168 570479135 /nfs/dbraw/zinc/47/91/35/570479135.db2.gz OOUPLHMCRJQJMO-CQSZACIVSA-N 0 2 392.437 2.416 50 5 GEBALN O=c1[nH]c(O)c(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)n1C1CCCCC1 ZINC000101396087 570821733 /nfs/dbraw/zinc/82/17/33/570821733.db2.gz FHRZJNYDOUBDNC-CQSZACIVSA-N 0 2 399.407 2.094 50 5 GEBALN O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1C1=NN[C@@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC000101396087 570821735 /nfs/dbraw/zinc/82/17/35/570821735.db2.gz FHRZJNYDOUBDNC-CQSZACIVSA-N 0 2 399.407 2.094 50 5 GEBALN O=C(NCCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Br)C(F)(F)F ZINC000043828071 570994086 /nfs/dbraw/zinc/99/40/86/570994086.db2.gz JMLJZKKJBVCMLL-UHFFFAOYSA-N 0 2 386.080 2.487 50 5 GEBALN CCc1nc2n(n1)C(=O)C([C@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1)S2 ZINC000022854224 570556508 /nfs/dbraw/zinc/55/65/08/570556508.db2.gz PHUZPRNBDHEBLA-AWEZNQCLSA-N 0 2 389.437 2.389 50 5 GEBALN CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2ccc([N+](=O)[O-])s2)o1 ZINC000009707604 212205426 /nfs/dbraw/zinc/20/54/26/212205426.db2.gz FLPAIZNAEWRABE-UHFFFAOYSA-N 0 2 394.390 2.362 50 5 GEBALN CCOC(=O)c1ccc2nc3c(=O)[nH]c(=O)nc-3n(CCc3ccccc3)c2c1 ZINC000008783563 221060468 /nfs/dbraw/zinc/06/04/68/221060468.db2.gz CHOLCTAUFRJNHH-UHFFFAOYSA-N 0 2 390.399 2.004 50 5 GEBALN COc1ccc(S(=O)(=O)Nc2ccn(Cc3ccncc3)n2)cc1[N+](=O)[O-] ZINC000058180533 222044278 /nfs/dbraw/zinc/04/42/78/222044278.db2.gz QVMBPYVYGCYPNV-UHFFFAOYSA-N 0 2 389.393 2.044 50 5 GEBALN Nc1cc(O)c([N+](=O)[O-])cc1C(=O)Nc1ccc(N2CCOCC2)c(F)c1 ZINC000170597851 570856180 /nfs/dbraw/zinc/85/61/80/570856180.db2.gz GZQBQHLURJHFDQ-UHFFFAOYSA-N 0 2 376.344 2.111 50 5 GEBALN O=C([O-])c1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 ZINC000004054091 570925930 /nfs/dbraw/zinc/92/59/30/570925930.db2.gz MWJUAFLPWJRUKI-UHFFFAOYSA-N 0 2 385.376 2.344 50 5 GEBALN