smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-n2c(CN3CCN(C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1 ZINC000012471004 523317588 /nfs/dbraw/zinc/31/75/88/523317588.db2.gz VNAMJLKBIYVHRM-UHFFFAOYSA-N 0 1 439.472 2.059 50 5 IEBAMN COc1ccccc1[C@@H](CNc1nc(N)c([N+](=O)[O-])c(NC[C@@H]2CCCO2)n1)N(C)C ZINC000035681909 524737429 /nfs/dbraw/zinc/73/74/29/524737429.db2.gz CWOFDKNKFWCMEK-DZGCQCFKSA-N 0 1 431.497 2.281 50 5 IEBAMN COc1ccccc1[C@H](CNc1nc(N)c([N+](=O)[O-])c(NC[C@@H]2CCCO2)n1)N(C)C ZINC000035681908 524793382 /nfs/dbraw/zinc/79/33/82/524793382.db2.gz CWOFDKNKFWCMEK-ZFWWWQNUSA-N 0 1 431.497 2.281 50 5 IEBAMN Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21 ZINC000013786953 556731510 /nfs/dbraw/zinc/73/15/10/556731510.db2.gz SFXPWAIGSAOZJV-QPXQOZNCSA-N 0 1 432.436 2.334 50 5 IEBAMN COc1ccc(C2=NO[C@@H]3C(=O)N(c4cc(OC)c([N+](=O)[O-])cc4C)C(=O)[C@H]23)c(OC)c1 ZINC000101239271 557264677 /nfs/dbraw/zinc/26/46/77/557264677.db2.gz JGXZBCCQCYRVOJ-MJGOQNOKSA-N 0 1 441.396 2.222 50 5 IEBAMN COc1ccc(C2=NO[C@@H]3C(=O)N(c4cc(OC)c([N+](=O)[O-])cc4C)C(=O)[C@@H]23)c(OC)c1 ZINC000104055331 568622383 /nfs/dbraw/zinc/62/23/83/568622383.db2.gz JGXZBCCQCYRVOJ-HKUYNNGSSA-N 0 1 441.396 2.222 50 5 IEBAMN COC(=O)[C@@H]1Sc2[nH]c(=O)sc2[C@@H](c2cc([N+](=O)[O-])ccc2O)[C@@H]1C(=O)OC ZINC000016712666 569160095 /nfs/dbraw/zinc/16/00/95/569160095.db2.gz KEVXQYVXTVVSMH-JBLDHEPKSA-N 0 1 426.428 2.031 50 5 IEBAMN COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCC[C@H]43)C2=O)cc1 ZINC000230036425 569418190 /nfs/dbraw/zinc/41/81/90/569418190.db2.gz IDGAXNQYNWYTJZ-AVRDEDQJSA-N 0 1 436.424 2.398 50 5 IEBAMN CN1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000004759682 132273658 /nfs/dbraw/zinc/27/36/58/132273658.db2.gz MWDAFYYICLZFBG-UHFFFAOYSA-N 0 1 425.489 2.436 50 5 IEBAMN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1[N+](=O)[O-] ZINC000016361174 525609597 /nfs/dbraw/zinc/60/95/97/525609597.db2.gz TZCILUYUGIGRPU-UHFFFAOYSA-N 0 1 425.488 2.489 50 5 IEBAMN Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@]21C(=O)Nc2ccccc21 ZINC000015999146 568862294 /nfs/dbraw/zinc/86/22/94/568862294.db2.gz SFXPWAIGSAOZJV-YWNPBTLJSA-N 0 1 432.436 2.334 50 5 IEBAMN CC1(C)N(N)C(=[NH2+])N(Cc2ccccc2F)N1c1ccc([N+](=O)[O-])c(S(=O)(=O)[O-])c1 ZINC000027520494 569218128 /nfs/dbraw/zinc/21/81/28/569218128.db2.gz VLAHHXGIQXJDEX-UHFFFAOYSA-N 0 1 438.441 2.064 50 5 IEBAMN O=[N+]([O-])c1ccc(NCc2nc3ccc(F)cc3[nH]2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000079016290 569322117 /nfs/dbraw/zinc/32/21/17/569322117.db2.gz SWAJURNPILFBNW-UHFFFAOYSA-N 0 1 435.437 2.243 50 5 IEBAMN COc1ccc(C2=NO[C@H]3C(=O)N(c4cc(OC)c([N+](=O)[O-])cc4C)C(O)=C23)cc1OC ZINC000009317994 569522427 /nfs/dbraw/zinc/52/24/27/569522427.db2.gz OOPNJPKKKFYSNW-IEBWSBKVSA-N 0 1 441.396 2.222 50 5 IEBAMN Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1NC(=O)c1cccs1 ZINC000009599482 569551245 /nfs/dbraw/zinc/55/12/45/569551245.db2.gz OLIGKQAWSOMCGE-UHFFFAOYSA-N 0 1 446.470 2.305 50 5 IEBAMN Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O ZINC000248121680 556666529 /nfs/dbraw/zinc/66/65/29/556666529.db2.gz SFXPWAIGSAOZJV-RTXPOLOASA-N 0 1 432.436 2.334 50 5 IEBAMN COc1ccc(C2=NO[C@H]3C(=O)N(c4cc(OC)c([N+](=O)[O-])cc4C)C(O)=C23)cc1OC ZINC000102561714 557354409 /nfs/dbraw/zinc/35/44/09/557354409.db2.gz OOPNJPKKKFYSNW-PKOBYXMFSA-N 0 1 441.396 2.222 50 5 IEBAMN Cn1c(CN2CCN(C)CC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000010342201 562978579 /nfs/dbraw/zinc/97/85/79/562978579.db2.gz YSJMFROJTJOIGW-UHFFFAOYSA-N 0 1 438.488 2.246 50 5 IEBAMN CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000015997081 568861902 /nfs/dbraw/zinc/86/19/02/568861902.db2.gz HHQCQRRWVWWAQL-CMCWBKRRSA-N 0 1 446.463 2.440 50 5 IEBAMN O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@@H]12)N1CCOCC1 ZINC000169677316 568989652 /nfs/dbraw/zinc/98/96/52/568989652.db2.gz SPFKPGFPNVUMSN-GGAORHGYSA-N 0 1 436.512 2.317 50 5 IEBAMN C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@@H]2C1 ZINC000036311766 568998350 /nfs/dbraw/zinc/99/83/50/568998350.db2.gz WUUBSLFGDOAHAQ-WMZHIEFXSA-N 0 1 449.467 2.377 50 5 IEBAMN C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@@H]2C1 ZINC000036311766 568998353 /nfs/dbraw/zinc/99/83/53/568998353.db2.gz WUUBSLFGDOAHAQ-WMZHIEFXSA-N 0 1 449.467 2.377 50 5 IEBAMN CN(C)c1cc(F)c(C(=O)N[C@H]2CN(Cc3ccccc3)CC[C@@H]2CO)cc1[N+](=O)[O-] ZINC000253421596 569267112 /nfs/dbraw/zinc/26/71/12/569267112.db2.gz YNTNRRYFXCQTIL-APWZRJJASA-N 0 1 430.480 2.413 50 5 IEBAMN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCCN2[C@@]32C(=O)Nc3ccccc32)cc1[N+](=O)[O-] ZINC000020391839 569363268 /nfs/dbraw/zinc/36/32/68/569363268.db2.gz ALIWSXFLFIJKHK-QYUDBREXSA-N 0 1 432.436 2.334 50 5 IEBAMN COC(=O)C[C@H](c1ccccc1[N+](=O)[O-])c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O ZINC000604418849 569448398 /nfs/dbraw/zinc/44/83/98/569448398.db2.gz KLQZMQNNIWSKTP-MRXNPFEDSA-N 0 1 426.429 2.431 50 5 IEBAMN Nc1nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)[nH]c(=O)c1NC(=O)c1ccccc1 ZINC000009518031 569543837 /nfs/dbraw/zinc/54/38/37/569543837.db2.gz UOTANXBYVCVUMU-UHFFFAOYSA-N 0 1 440.441 2.243 50 5 IEBAMN Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1NC(=O)c1ccccc1 ZINC000009518032 569543882 /nfs/dbraw/zinc/54/38/82/569543882.db2.gz LXKXWQCHHWFUTH-UHFFFAOYSA-N 0 1 440.441 2.243 50 5 IEBAMN CS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)nn1 ZINC000009650564 569556541 /nfs/dbraw/zinc/55/65/41/569556541.db2.gz PNJCZOUBPIKMRA-UHFFFAOYSA-N 0 1 434.455 2.256 50 5 IEBAMN COc1ccccc1[C@H](CNc1nc(N)c([N+](=O)[O-])c(NC[C@H]2CCCO2)n1)N(C)C ZINC000035681910 524793004 /nfs/dbraw/zinc/79/30/04/524793004.db2.gz CWOFDKNKFWCMEK-HIFRSBDPSA-N 0 1 431.497 2.281 50 5 IEBAMN Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-] ZINC000247971028 556650928 /nfs/dbraw/zinc/65/09/28/556650928.db2.gz ALIWSXFLFIJKHK-YIKPNSEUSA-N 0 1 432.436 2.334 50 5 IEBAMN O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)[C@H]1C[C@H]1[N+](=O)[O-] ZINC000032932149 556677147 /nfs/dbraw/zinc/67/71/47/556677147.db2.gz CNPHIWWEWJXFDM-FUHWJXTLSA-N 0 1 447.469 2.104 50 5 IEBAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2CCCN21 ZINC000248339910 556681333 /nfs/dbraw/zinc/68/13/33/556681333.db2.gz UFMJJDKSOFHMOC-GKAYAJSDSA-N 0 1 432.436 2.334 50 5 IEBAMN CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000008686698 562962826 /nfs/dbraw/zinc/96/28/26/562962826.db2.gz WXFSVWZKHKNZAK-UHFFFAOYSA-N 0 1 443.503 2.435 50 5 IEBAMN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@]21C(=O)Nc2ccccc21 ZINC000016038695 568868382 /nfs/dbraw/zinc/86/83/82/568868382.db2.gz ZVKMTAKXNRSMST-HZNUMKHLSA-N 0 1 448.435 2.035 50 5 IEBAMN COC(=O)[C@@H]1Sc2[nH]c(=O)sc2[C@H](c2cc([N+](=O)[O-])ccc2O)[C@@H]1C(=O)OC ZINC000016712670 569160084 /nfs/dbraw/zinc/16/00/84/569160084.db2.gz KEVXQYVXTVVSMH-JFGNBEQYSA-N 0 1 426.428 2.031 50 5 IEBAMN O=C1c2ccccc2/C(=C\NCCCN2CCOCC2)C(=O)N1c1ccccc1[N+](=O)[O-] ZINC000019881283 569331449 /nfs/dbraw/zinc/33/14/49/569331449.db2.gz QMZUYMGSSOLPDD-KNTRCKAVSA-N 0 1 436.468 2.435 50 5 IEBAMN Cc1ccccc1N1CCN(c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])CC1 ZINC000013038441 132342998 /nfs/dbraw/zinc/34/29/98/132342998.db2.gz YRVDNSFACMTFPQ-UHFFFAOYSA-N 0 1 447.561 2.070 50 5 IEBAMN COCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12 ZINC000035870384 523920428 /nfs/dbraw/zinc/92/04/28/523920428.db2.gz OCHLMQVOJZBYNG-RBBKRZOGSA-N 0 1 442.491 2.360 50 5 IEBAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000035829963 526213549 /nfs/dbraw/zinc/21/35/49/526213549.db2.gz UFMJJDKSOFHMOC-CROMWVBPSA-N 0 1 432.436 2.334 50 5 IEBAMN O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@@H]12)N1CCOCC1 ZINC000035870892 526569140 /nfs/dbraw/zinc/56/91/40/526569140.db2.gz SPFKPGFPNVUMSN-GMAHTHKFSA-N 0 1 436.512 2.317 50 5 IEBAMN COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-] ZINC000006288000 536735290 /nfs/dbraw/zinc/73/52/90/536735290.db2.gz RDCOUZDIHYTXPY-UHFFFAOYSA-N 0 1 429.502 2.482 50 5 IEBAMN O=C(c1cc(-c2ccc3c(c2)CCO3)[nH]n1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c([N+](=O)[O-])ccc12 ZINC000409413859 556640190 /nfs/dbraw/zinc/64/01/90/556640190.db2.gz UZJNNSFVHXBYIJ-XJKSGUPXSA-N 0 1 447.451 2.341 50 5 biogenic IEBAMN O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000032932147 556677209 /nfs/dbraw/zinc/67/72/09/556677209.db2.gz CNPHIWWEWJXFDM-SJLPKXTDSA-N 0 1 447.469 2.104 50 5 IEBAMN CCN(CC)S(=O)(=O)c1ccc(NCC(C)(C)N2CCN(C)CC2)c([N+](=O)[O-])c1 ZINC000024831343 557165438 /nfs/dbraw/zinc/16/54/38/557165438.db2.gz JYKRFAQUJIKKDW-UHFFFAOYSA-N 0 1 427.571 2.063 50 5 IEBAMN COc1ccc(CCNc2cc(N3CCN(CCO)CC3)ccc2[N+](=O)[O-])cc1OC ZINC000019842853 569330248 /nfs/dbraw/zinc/33/02/48/569330248.db2.gz HGDQBXKJUSCCNW-UHFFFAOYSA-N 0 1 430.505 2.381 50 5 IEBAMN O=C(NCCCn1cccn1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000030167950 569441013 /nfs/dbraw/zinc/44/10/13/569441013.db2.gz ITZOPNJBCWUPNV-UHFFFAOYSA-N 0 1 429.458 2.412 50 5 IEBAMN Cc1ccc(N2C(=O)[C@@H]3[C@H](C(C)C)N[C@]4(c5ccccc5NC4=O)[C@H]3C2=O)cc1[N+](=O)[O-] ZINC000016009792 568862564 /nfs/dbraw/zinc/86/25/64/568862564.db2.gz PZOZGFSRURKQCY-QPXQOZNCSA-N 0 1 434.452 2.484 50 5 IEBAMN COCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(F)cc3)C[C@@H]12 ZINC000169681841 568992638 /nfs/dbraw/zinc/99/26/38/568992638.db2.gz OCHLMQVOJZBYNG-UNMCSNQZSA-N 0 1 442.491 2.360 50 5 IEBAMN CS(=O)(=O)c1ccc(-c2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)nn1 ZINC000009572675 569547824 /nfs/dbraw/zinc/54/78/24/569547824.db2.gz QYXPSOVZLMCFHZ-UHFFFAOYSA-N 0 1 434.455 2.256 50 5 IEBAMN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O ZINC000248131478 556668497 /nfs/dbraw/zinc/66/84/97/556668497.db2.gz LBRNRVVTGCJPNW-OSJYTEGDSA-N 0 1 448.435 2.035 50 5 IEBAMN O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)[C@@H]1C[C@@H]1[N+](=O)[O-] ZINC000032932143 556677055 /nfs/dbraw/zinc/67/70/55/556677055.db2.gz CNPHIWWEWJXFDM-AEFFLSMTSA-N 0 1 447.469 2.104 50 5 IEBAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000248339913 556681353 /nfs/dbraw/zinc/68/13/53/556681353.db2.gz UFMJJDKSOFHMOC-KEXUJGGDSA-N 0 1 432.436 2.334 50 5 IEBAMN COc1ccc(C2=NO[C@H]3C(=O)N(c4cc(OC)c([N+](=O)[O-])cc4C)C(=O)[C@H]23)c(OC)c1 ZINC000104055343 557449809 /nfs/dbraw/zinc/44/98/09/557449809.db2.gz JGXZBCCQCYRVOJ-IEBWSBKVSA-N 0 1 441.396 2.222 50 5 IEBAMN COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000016424993 568896815 /nfs/dbraw/zinc/89/68/15/568896815.db2.gz VAUXZWNEMULTJI-UHFFFAOYSA-N 0 1 429.502 2.482 50 5 IEBAMN COCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(F)cc3)C[C@@H]12 ZINC000169681840 568992557 /nfs/dbraw/zinc/99/25/57/568992557.db2.gz OCHLMQVOJZBYNG-IRLDBZIGSA-N 0 1 442.491 2.360 50 5 IEBAMN CCN1CCN(c2ccccc2NC(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)CC1 ZINC000040103956 569488101 /nfs/dbraw/zinc/48/81/01/569488101.db2.gz BHGXBLLHIXISFY-UHFFFAOYSA-N 0 1 439.520 2.486 50 5 IEBAMN COc1ccccc1[C@@H](CNc1nc(N)c([N+](=O)[O-])c(NC[C@H]2CCCO2)n1)N(C)C ZINC000035681911 524737050 /nfs/dbraw/zinc/73/70/50/524737050.db2.gz CWOFDKNKFWCMEK-UKRRQHHQSA-N 0 1 431.497 2.281 50 5 IEBAMN O=[N+]([O-])c1cc(NS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)ccc1Cl ZINC000012852952 527337654 /nfs/dbraw/zinc/33/76/54/527337654.db2.gz QNCAAOFHJOCHNI-UHFFFAOYSA-N 0 1 431.879 2.490 50 5 IEBAMN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O ZINC000248104962 556662966 /nfs/dbraw/zinc/66/29/66/556662966.db2.gz LBMAHEZVNQZSEB-LVBDUCALSA-N 0 1 432.436 2.334 50 5 IEBAMN CN1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)CC1 ZINC000004857757 557397079 /nfs/dbraw/zinc/39/70/79/557397079.db2.gz VYDHTLGHOVFDHT-UHFFFAOYSA-N 0 1 425.489 2.436 50 5 IEBAMN CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@H]1CCCN12 ZINC000103507546 557438048 /nfs/dbraw/zinc/43/80/48/557438048.db2.gz HHQCQRRWVWWAQL-FDGPYGQJSA-N 0 1 446.463 2.440 50 5 IEBAMN O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@H]12)N1CCOCC1 ZINC000104915318 557465192 /nfs/dbraw/zinc/46/51/92/557465192.db2.gz SPFKPGFPNVUMSN-JTHBVZDNSA-N 0 1 436.512 2.317 50 5 IEBAMN C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@@H]2C1 ZINC000017027554 569171006 /nfs/dbraw/zinc/17/10/06/569171006.db2.gz WUUBSLFGDOAHAQ-CVDCTZTESA-N 0 1 449.467 2.377 50 5 IEBAMN C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@@H]2C1 ZINC000017027554 569171007 /nfs/dbraw/zinc/17/10/07/569171007.db2.gz WUUBSLFGDOAHAQ-CVDCTZTESA-N 0 1 449.467 2.377 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