smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(C[N@H+]2Cc3ccccc3O[C@H](c3ccccc3OC)C2)c(C)n1 ZINC000012020729 204367523 /nfs/dbraw/zinc/36/75/23/204367523.db2.gz VBFYYJSKQTUUEY-QHCPKHFHSA-N 1 1 377.488 4.356 10 0 GIAEMO CCn1cc(C[N@@H+]2Cc3ccccc3O[C@H](c3ccccc3OC)C2)c(C)n1 ZINC000012020729 204367526 /nfs/dbraw/zinc/36/75/26/204367526.db2.gz VBFYYJSKQTUUEY-QHCPKHFHSA-N 1 1 377.488 4.356 10 0 GIAEMO COc1cc(/C=C/C(=O)Nc2ccccc2CC[C@@H]2CCCC[N@H+]2C)ccc1O ZINC000077303355 205359894 /nfs/dbraw/zinc/35/98/94/205359894.db2.gz MHMCLOWOLMUORZ-RNTFSAEZSA-N 1 1 394.515 4.470 10 0 in-vitro GIAEMO Cc1c(CN2CC[C@]3(C2)CCC[N@H+](Cc2ccc(C(C)C)cc2)C3)cnn1C ZINC000011933059 204362676 /nfs/dbraw/zinc/36/26/76/204362676.db2.gz IJGLKYMUSHEZNG-XMMPIXPASA-N 1 1 380.580 4.340 10 0 GIAEMO COc1cccc(C(=O)[C@H]2CCC[N@@H+](Cc3ccc4cccc(OC)c4n3)C2)c1 ZINC000011938433 204364481 /nfs/dbraw/zinc/36/44/81/204364481.db2.gz LQKDLUCAWZDYBT-IBGZPJMESA-N 1 1 390.483 4.347 10 0 GIAEMO OC[C@@]1(Cc2ccc(F)cc2F)CCC[N@@H+](Cc2c[nH]nc2-c2ccccc2)C1 ZINC000011936211 204364524 /nfs/dbraw/zinc/36/45/24/204364524.db2.gz LMOUBCXGSYCZEA-HSZRJFAPSA-N 1 1 397.469 4.172 10 0 GIAEMO CC(C)c1ccc(CN2CCC[C@]3(CC[N@@H+](Cc4cccnc4)C3)C2=O)cc1 ZINC000012307651 204394151 /nfs/dbraw/zinc/39/41/51/204394151.db2.gz RHFLZPXLTUNCHC-XMMPIXPASA-N 1 1 377.532 4.220 10 0 GIAEMO CCOc1ccc(Br)cc1[C@@H]([NH3+])c1ccc(Br)o1 ZINC000035081856 204983259 /nfs/dbraw/zinc/98/32/59/204983259.db2.gz ZFPPKDHXRZPPFB-CYBMUJFWSA-N 1 1 375.060 4.251 10 0 GIAEMO c1cnn(Cc2ccccc2CN2CC[C@]3(C2)CCC[N@@H+](CC2CCC2)C3)c1 ZINC000055154306 205144161 /nfs/dbraw/zinc/14/41/61/205144161.db2.gz JDNFRPOSLYAAAZ-XMMPIXPASA-N 1 1 378.564 4.019 10 0 GIAEMO c1cnn(Cc2ccccc2CN2CC[C@]3(C2)CCC[N@H+](CC2CCC2)C3)c1 ZINC000055154306 205144165 /nfs/dbraw/zinc/14/41/65/205144165.db2.gz JDNFRPOSLYAAAZ-XMMPIXPASA-N 1 1 378.564 4.019 10 0 GIAEMO CC[NH+]1CCN(C(=O)c2cc(Nc3ccc(C)c(C)c3)nc3ccccc32)CC1 ZINC000058096206 205164149 /nfs/dbraw/zinc/16/41/49/205164149.db2.gz ODGQDROLCGEWSL-UHFFFAOYSA-N 1 1 388.515 4.373 10 0 GIAEMO Cc1ncnc(N2CCC([C@@H]3CC[N@@H+](Cc4ccc(Cl)cc4)C3)CC2)c1C ZINC000072122414 205307646 /nfs/dbraw/zinc/30/76/46/205307646.db2.gz PNNLMZRSRUGZKQ-HXUWFJFHSA-N 1 1 384.955 4.485 10 0 GIAEMO CC(C)C(=O)Oc1ccc(CC[N@@H+](C)Cc2ccccc2)cc1OC(=O)C(C)C ZINC000082048344 205384863 /nfs/dbraw/zinc/38/48/63/205384863.db2.gz PWJUPVNWZQXYEY-UHFFFAOYSA-N 1 1 397.515 4.484 10 0 GIAEMO C[C@H](C[NH+]1CCN([C@@H](C)O[C@H](C)c2ccccc2)CC1)C(=O)c1ccccc1 ZINC000100348702 205608483 /nfs/dbraw/zinc/60/84/83/205608483.db2.gz VVYAVEWLUQGJOG-NJDAHSKKSA-N 1 1 380.532 4.247 10 0 GIAEMO c1ccc2cc(C[N@@H+]3CCOc4ccc(CN5CCOCC5)cc4C3)ccc2c1 ZINC000012167762 221161963 /nfs/dbraw/zinc/16/19/63/221161963.db2.gz FMMSTRFBQNWMLX-UHFFFAOYSA-N 1 1 388.511 4.067 10 0 GIAEMO O=C(c1ccc2c3c(cccc31)CC2)[C@@H]1CCCN(c2[nH+]cnc3[nH]ccc32)C1 ZINC000071762536 136166461 /nfs/dbraw/zinc/16/64/61/136166461.db2.gz SORDZWUONBOIQA-QGZVFWFLSA-N 1 1 382.467 4.309 10 0 GIAEMO CC[C@@H]1CCCC[N@H+]1CCCNC(=O)c1cc2c(s1)c1ccccc1[nH]c2=O ZINC000006753463 204200418 /nfs/dbraw/zinc/20/04/18/204200418.db2.gz YJHFYSCAKLZBGA-OAHLLOKOSA-N 1 1 397.544 4.127 10 0 GIAEMO Fc1ccc(N2CCC[N@H+](Cc3nc(-c4cccc(Cl)c4)no3)CC2)cc1 ZINC000011933472 204363287 /nfs/dbraw/zinc/36/32/87/204363287.db2.gz UPGWLGZNBIJERN-UHFFFAOYSA-N 1 1 386.858 4.241 10 0 GIAEMO Fc1ccc(N2CCC[N@@H+](Cc3nc(-c4cccc(Cl)c4)no3)CC2)cc1 ZINC000011933472 204363291 /nfs/dbraw/zinc/36/32/91/204363291.db2.gz UPGWLGZNBIJERN-UHFFFAOYSA-N 1 1 386.858 4.241 10 0 GIAEMO COc1ccc(CN2CC[C@@]3(C2)CCC[N@@H+](Cc2ccc(F)cc2)C3)cc1O ZINC000039380141 205041107 /nfs/dbraw/zinc/04/11/07/205041107.db2.gz VIUFEUMEMZKMHE-QHCPKHFHSA-N 1 1 384.495 4.028 10 0 GIAEMO COc1ccc(C[N@@H+]2CC[C@@]3(C2)CCCN(Cc2ccc(F)cc2)C3)cc1O ZINC000039380141 205041112 /nfs/dbraw/zinc/04/11/12/205041112.db2.gz VIUFEUMEMZKMHE-QHCPKHFHSA-N 1 1 384.495 4.028 10 0 GIAEMO COc1ccc(C[N@H+]2CC[C@@]3(C2)CCCN(Cc2ccc(F)cc2)C3)cc1O ZINC000039380141 205041113 /nfs/dbraw/zinc/04/11/13/205041113.db2.gz VIUFEUMEMZKMHE-QHCPKHFHSA-N 1 1 384.495 4.028 10 0 GIAEMO O=c1[nH]c2cc(F)ccc2cc1C[N@@H+](Cc1ccncc1)Cc1ccc(F)cc1 ZINC000055415131 205148547 /nfs/dbraw/zinc/14/85/47/205148547.db2.gz UQAZMFDBOGWPNS-UHFFFAOYSA-N 1 1 391.421 4.404 10 0 GIAEMO O=c1[nH]c2cc(F)ccc2cc1C[N@H+](Cc1ccncc1)Cc1ccc(F)cc1 ZINC000055415131 205148550 /nfs/dbraw/zinc/14/85/50/205148550.db2.gz UQAZMFDBOGWPNS-UHFFFAOYSA-N 1 1 391.421 4.404 10 0 GIAEMO C[C@@H](CNC(=O)C[N@H+]1CC[C@H](c2ccccc2)C1)c1nc2ccccc2s1 ZINC000050963143 205131619 /nfs/dbraw/zinc/13/16/19/205131619.db2.gz BMFDSTYQPNLEHW-WMZOPIPTSA-N 1 1 379.529 4.006 10 0 GIAEMO O=C(c1cc2c(s1)C[N@H+](C1CCCC1)C2)N1CCN(c2ccccc2F)CC1 ZINC000065239077 136160967 /nfs/dbraw/zinc/16/09/67/136160967.db2.gz KDWOQFVAEIXJPY-UHFFFAOYSA-N 1 1 399.535 4.108 10 0 GIAEMO O=C(c1cccnc1)[C@H]1CCC[N@@H+](Cc2c[nH]nc2-c2cc3ccccc3o2)C1 ZINC000019795033 570219840 /nfs/dbraw/zinc/21/98/40/570219840.db2.gz YINPYOQPSVPFLP-SFHVURJKSA-N 1 1 386.455 4.313 10 0 GIAEMO CCC[C@@]1(N2CC[NH+](CC(C)C)CC2)CCCN(C(=O)OC(C)(C)C)CC1 ZINC000725265443 570322818 /nfs/dbraw/zinc/32/28/18/570322818.db2.gz DJLFFZAUJHCFPJ-JOCHJYFZSA-N 1 1 381.605 4.220 10 0 GIAEMO Cc1cccc([C@@H]2C[C@@H](C(=O)NCC3CC3)C[N@@H+](Cc3ccc(F)cc3)C2)c1 ZINC000034733569 570325820 /nfs/dbraw/zinc/32/58/20/570325820.db2.gz BNWPUEGLJISHOA-FGZHOGPDSA-N 1 1 380.507 4.266 10 0 GIAEMO CC(C)[N@@H+](C)C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536955392 570470121 /nfs/dbraw/zinc/47/01/21/570470121.db2.gz XKMSLKAOFNUCLV-VWLOTQADSA-N 1 1 388.555 4.269 10 0 GIAEMO COc1ccc(C)cc1NC(=O)N1CCC[C@H]([N@@H+](C)CCc2ccccc2)C1 ZINC000012463627 570671239 /nfs/dbraw/zinc/67/12/39/570671239.db2.gz IXFLEOVCGMLEFO-FQEVSTJZSA-N 1 1 381.520 4.174 10 0 GIAEMO COc1cccc([C@H](CC(=O)NCc2ccco2)c2c[nH+]c3n2[C@H](C)CCC3)c1 ZINC000034919234 204981090 /nfs/dbraw/zinc/98/10/90/204981090.db2.gz LWQLUEOFWCJNQZ-UZLBHIALSA-N 1 1 393.487 4.220 10 0 GIAEMO C[NH+](C)C[C@@](C)(O)c1ccc2c(c1)CN(Cc1cccc3ccccc31)CCO2 ZINC000055035723 205141849 /nfs/dbraw/zinc/14/18/49/205141849.db2.gz PRYAOESZQGFALP-RUZDIDTESA-N 1 1 390.527 4.004 10 0 GIAEMO COc1ccc(C[N@@H+]2CCCn3nc(-c4ccc(C)cc4)cc3C2)cc1OC ZINC000065270461 205225204 /nfs/dbraw/zinc/22/52/04/205225204.db2.gz XHRZTTPILZLRLU-UHFFFAOYSA-N 1 1 377.488 4.282 10 0 GIAEMO COc1ccc(C[N@H+]2CCCn3nc(-c4ccc(C)cc4)cc3C2)cc1OC ZINC000065270461 205225208 /nfs/dbraw/zinc/22/52/08/205225208.db2.gz XHRZTTPILZLRLU-UHFFFAOYSA-N 1 1 377.488 4.282 10 0 GIAEMO COc1ccc2cc([C@@H]3C[N@H+](Cc4cnn(C)c4C4CC4)CCO3)ccc2c1 ZINC000071767637 205296019 /nfs/dbraw/zinc/29/60/19/205296019.db2.gz USAZWOIQHGRYQP-QFIPXVFZSA-N 1 1 377.488 4.033 10 0 GIAEMO COc1ccc2cc([C@@H]3C[N@@H+](Cc4cnn(C)c4C4CC4)CCO3)ccc2c1 ZINC000071767637 205296024 /nfs/dbraw/zinc/29/60/24/205296024.db2.gz USAZWOIQHGRYQP-QFIPXVFZSA-N 1 1 377.488 4.033 10 0 GIAEMO COc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCC[N@@H+]24)cc1 ZINC000015074955 205356517 /nfs/dbraw/zinc/35/65/17/205356517.db2.gz KEIMASVQOHXNME-HARLFGEKSA-N 1 1 396.918 4.287 10 0 GIAEMO Cc1cc(C)cc(N2CCC([N@H+]3CCC[C@H](CCC(=O)NC4CC4)C3)CC2)c1 ZINC000039442733 206193714 /nfs/dbraw/zinc/19/37/14/206193714.db2.gz WZKRIOSFTWTKRG-HXUWFJFHSA-N 1 1 383.580 4.043 10 0 GIAEMO COC(=O)c1ccc(C[N@H+]2CC[C@]3(C2)CCCN(Cc2ccccc2F)C3)cc1 ZINC000055252505 206210503 /nfs/dbraw/zinc/21/05/03/206210503.db2.gz LUQDHILYRBXXNN-XMMPIXPASA-N 1 1 396.506 4.100 10 0 GIAEMO COc1cccc([C@H]2C[N@@H+](Cc3ccco3)C[C@H]2CN(CC(C)C)C(C)=O)c1 ZINC000034740278 570327177 /nfs/dbraw/zinc/32/71/77/570327177.db2.gz JAWLKVGQWHPKTF-NZQKXSOJSA-N 1 1 384.520 4.008 10 0 GIAEMO CCn1c2ccccc2n([C@H]2CC[N@@H+](CC3CCCCCCC3)C[C@@H]2CO)c1=O ZINC000003982115 570614268 /nfs/dbraw/zinc/61/42/68/570614268.db2.gz MBGVUMXBUGIIBQ-RTWAWAEBSA-N 1 1 399.579 4.039 10 0 GIAEMO CC1=C[C@@H](C[NH2+]C2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nc2ccncc2[nH]1 ZINC000072320835 205031374 /nfs/dbraw/zinc/03/13/74/205031374.db2.gz HFZCQAOEFUVQCN-BJLQDIEVSA-N 1 1 382.552 4.124 10 0 GIAEMO CC1=C[C@@H](C[NH2+]C2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nc2cnccc2[nH]1 ZINC000072320835 205031379 /nfs/dbraw/zinc/03/13/79/205031379.db2.gz HFZCQAOEFUVQCN-BJLQDIEVSA-N 1 1 382.552 4.124 10 0 GIAEMO CCCc1nc2cccnc2n1C1CC[NH+](Cc2nc3ccccc3n2C)CC1 ZINC000064002235 205189560 /nfs/dbraw/zinc/18/95/60/205189560.db2.gz LIOSMMGVXWMHNS-UHFFFAOYSA-N 1 1 388.519 4.108 10 0 GIAEMO Cc1cc(C)n(C2=[NH+]c3sc4c(c3[C@H](NCc3ccccc3)N2)CCCC4)n1 ZINC000028286495 206041308 /nfs/dbraw/zinc/04/13/08/206041308.db2.gz RGNDDPPYFKDRQN-HXUWFJFHSA-N 1 1 391.544 4.368 10 0 GIAEMO CCOC(=O)C1=C[C@]2(CC)CCC[N@@H+]3CCc4c5cc(OC)ccc5n1c4[C@H]32 ZINC000504017620 528620094 /nfs/dbraw/zinc/62/00/94/528620094.db2.gz ZHFOVMIMMIBXLC-GMAHTHKFSA-N 1 1 380.488 4.157 10 0 GIAEMO CCOC(=O)C1=C[C@]2(CC)CCC[N@H+]3CCc4c5cc(OC)ccc5n1c4[C@H]32 ZINC000504017620 528620098 /nfs/dbraw/zinc/62/00/98/528620098.db2.gz ZHFOVMIMMIBXLC-GMAHTHKFSA-N 1 1 380.488 4.157 10 0 GIAEMO CC(=O)c1cc(CN2CC[C@]3(C2)CCC[N@@H+](CCc2ccccc2)C3)cs1 ZINC000015069621 570723849 /nfs/dbraw/zinc/72/38/49/570723849.db2.gz AXANSTYBHYPOFG-HSZRJFAPSA-N 1 1 382.573 4.481 10 0 GIAEMO CCC[N@@H+]1CCc2c(sc(NC(=O)c3ccc(C)cc3C)c2C(=O)OC)C1 ZINC000004330693 204039561 /nfs/dbraw/zinc/03/95/61/204039561.db2.gz SWTSMQPTTHIPPZ-UHFFFAOYSA-N 1 1 386.517 4.172 10 0 GIAEMO CCC[N@H+]1CCc2c(sc(NC(=O)c3ccc(C)cc3C)c2C(=O)OC)C1 ZINC000004330693 204039565 /nfs/dbraw/zinc/03/95/65/204039565.db2.gz SWTSMQPTTHIPPZ-UHFFFAOYSA-N 1 1 386.517 4.172 10 0 GIAEMO COc1ccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)[N@@H+]3Cc2ccccc2)cc1 ZINC000004882272 204085938 /nfs/dbraw/zinc/08/59/38/204085938.db2.gz RSOYDOJRPXGYNE-SEJPIABJSA-N 1 1 379.504 4.402 10 0 GIAEMO CCOc1ccc2nc(C[N@H+]3CCC[C@@H](CCC(=O)N4CCCC4)C3)ccc2c1 ZINC000011753608 204352175 /nfs/dbraw/zinc/35/21/75/204352175.db2.gz RXYMAYUGWFKFDA-IBGZPJMESA-N 1 1 395.547 4.248 10 0 GIAEMO CCOc1cc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCC[N@@H+]24)ccc1OC ZINC000011873671 204358750 /nfs/dbraw/zinc/35/87/50/204358750.db2.gz RKBQSFOVBVHUDH-WXVUKLJWSA-N 1 1 392.499 4.036 10 0 GIAEMO COc1cccc(C(=O)[C@@H]2CCC[N@@H+](Cc3ccc4cccc(OC)c4n3)C2)c1 ZINC000011938432 204365161 /nfs/dbraw/zinc/36/51/61/204365161.db2.gz LQKDLUCAWZDYBT-LJQANCHMSA-N 1 1 390.483 4.347 10 0 GIAEMO CC[C@@H](O)C1CC[NH+](Cc2nc3ccccc3c(Nc3ccccc3)n2)CC1 ZINC000012031298 204366824 /nfs/dbraw/zinc/36/68/24/204366824.db2.gz JFMPGTWXJMGCLU-OAQYLSRUSA-N 1 1 376.504 4.356 10 0 GIAEMO Cc1ccccc1N1CCC([N@H+]2CCC[C@](CO)(Cc3ccc(F)cc3)C2)CC1 ZINC000015067353 204558274 /nfs/dbraw/zinc/55/82/74/204558274.db2.gz NTVDPEJNPZMQAX-VWLOTQADSA-N 1 1 396.550 4.420 10 0 GIAEMO c1cnn(Cc2ccccc2CN2CC[C@@]3(C2)CCC[N@@H+](CC2CCC2)C3)c1 ZINC000055154303 205143486 /nfs/dbraw/zinc/14/34/86/205143486.db2.gz JDNFRPOSLYAAAZ-DEOSSOPVSA-N 1 1 378.564 4.019 10 0 GIAEMO c1cnn(Cc2ccccc2CN2CC[C@@]3(C2)CCC[N@H+](CC2CCC2)C3)c1 ZINC000055154303 205143493 /nfs/dbraw/zinc/14/34/93/205143493.db2.gz JDNFRPOSLYAAAZ-DEOSSOPVSA-N 1 1 378.564 4.019 10 0 GIAEMO CC(=O)c1cc(CN2CC[C@@]3(C2)CCC[N@@H+](CCc2ccccc2)C3)cs1 ZINC000015069623 570723819 /nfs/dbraw/zinc/72/38/19/570723819.db2.gz AXANSTYBHYPOFG-QHCPKHFHSA-N 1 1 382.573 4.481 10 0 GIAEMO CCC[N@@H+]1CCc2c(sc(NC(=O)c3cc(C)ccc3C)c2C(=O)OC)C1 ZINC000004330651 204039027 /nfs/dbraw/zinc/03/90/27/204039027.db2.gz JUWGHPQNBBGLKU-UHFFFAOYSA-N 1 1 386.517 4.172 10 0 GIAEMO CCC[N@H+]1CCc2c(sc(NC(=O)c3cc(C)ccc3C)c2C(=O)OC)C1 ZINC000004330651 204039032 /nfs/dbraw/zinc/03/90/32/204039032.db2.gz JUWGHPQNBBGLKU-UHFFFAOYSA-N 1 1 386.517 4.172 10 0 GIAEMO O=C1CC[C@@H]2C[N@@H+](Cc3cc4ccccc4s3)CC[C@@H]2N1Cc1cccnc1 ZINC000011787042 204352550 /nfs/dbraw/zinc/35/25/50/204352550.db2.gz RGWAENZILFFJEU-CTNGQTDRSA-N 1 1 391.540 4.309 10 0 GIAEMO CC(=O)Nc1ccc2nc(C[N@H+]3CCC[C@H](Nc4ccc(F)cc4)C3)ccc2c1 ZINC000012308187 204392377 /nfs/dbraw/zinc/39/23/77/204392377.db2.gz UUOQGHKWRJCPIK-NRFANRHFSA-N 1 1 392.478 4.409 10 0 GIAEMO Cc1ccc(CNC(=O)CC[C@@H]2CCC[N@@H+](Cc3cccc4cccnc43)C2)o1 ZINC000012315669 204396252 /nfs/dbraw/zinc/39/62/52/204396252.db2.gz IRUNKAFOIOTZLV-IBGZPJMESA-N 1 1 391.515 4.445 10 0 GIAEMO COc1cccc(C[N@H+]2C[C@H](CN(CC(C)C)C(C)=O)[C@@H](c3ccccc3)C2)c1 ZINC000037523688 205026738 /nfs/dbraw/zinc/02/67/38/205026738.db2.gz RUWHVEQUEWWGAJ-ILBGXUMGSA-N 1 1 394.559 4.415 10 0 GIAEMO C[NH+](C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1cccc3ccccc31)CCO2 ZINC000055035725 205141901 /nfs/dbraw/zinc/14/19/01/205141901.db2.gz PRYAOESZQGFALP-VWLOTQADSA-N 1 1 390.527 4.004 10 0 GIAEMO CC[N@H+](CCNC(=O)c1cc2c(s1)CN(C1CCCC1)C2)Cc1ccccc1 ZINC000065239091 205220323 /nfs/dbraw/zinc/22/03/23/205220323.db2.gz VCQRGUCNECTVMC-UHFFFAOYSA-N 1 1 397.588 4.258 10 0 GIAEMO CC[N@@H+](CCNC(=O)c1cc2c(s1)CN(C1CCCC1)C2)Cc1ccccc1 ZINC000065239091 205220328 /nfs/dbraw/zinc/22/03/28/205220328.db2.gz VCQRGUCNECTVMC-UHFFFAOYSA-N 1 1 397.588 4.258 10 0 GIAEMO COc1cc(-c2nc(C[N@H+](C)Cc3ccc4nccnc4c3)c(C)o2)ccc1F ZINC000067885240 205267299 /nfs/dbraw/zinc/26/72/99/205267299.db2.gz MPXZOSLKIBEBPY-UHFFFAOYSA-N 1 1 392.434 4.373 10 0 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