smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(O)c(C[C@@H](O)C(C)(C)OC)c(O)c1C(=O)/C=C/c1ccc(O)cc1 ZINC000014762528 560225649 /nfs/dbraw/zinc/22/56/49/560225649.db2.gz YXGBQKBRCDLZMP-QPGLYAHGSA-N 0 0 402.443 3.037 1 30 in-vitro HGEFRN NC(=S)C(=NNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCCC1 ZINC000016949041 569268277 /nfs/dbraw/zinc/26/82/77/569268277.db2.gz MEXYBTQFPUOGQH-BHGWPJFGSA-N 0 0 412.359 3.401 2 30 HGEFRN CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000169713467 581096348 /nfs/dbraw/zinc/09/63/48/581096348.db2.gz JVJAOOAFERFKFF-NJCUFSJNSA-N 0 0 402.579 3.322 1 30 HGEFRN CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@@]4(C)[C@@H]3CC[C@@]21C ZINC000029404828 581096270 /nfs/dbraw/zinc/09/62/70/581096270.db2.gz JVJAOOAFERFKFF-DSFCHCRBSA-N 0 0 402.579 3.322 1 30 HGEFRN CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@@]4(C)[C@@H]3CC[C@]12C ZINC000026384811 581096278 /nfs/dbraw/zinc/09/62/78/581096278.db2.gz JVJAOOAFERFKFF-ZETOJWHKSA-N 0 0 402.579 3.322 1 30 HGEFRN O=C(Cc1csc(NC(=O)c2cnccc2Oc2ccc(Cl)cc2)n1)NO ZINC000028460971 581101327 /nfs/dbraw/zinc/10/13/27/581101327.db2.gz VJYHCRWQKBLUBW-UHFFFAOYSA-N 0 0 404.835 3.284 1 30 HGEFRN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3cccc(O)c3)nc(N3CCCC3)n2)cc1 ZINC000021964871 527369230 /nfs/dbraw/zinc/36/92/30/527369230.db2.gz APGUYRIISVKQLA-FYJGNVAPSA-N 0 0 420.433 3.275 1 30 HGEFRN CC(=O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000256367762 574422311 /nfs/dbraw/zinc/42/23/11/574422311.db2.gz AJULRUMEMZKBQI-FZRVJDSOSA-N 0 0 400.515 3.223 1 30 endogenous,in-man HGEFRN COC1=C[C@H](C)[C@H]2C[C@H]3O[C@@H](OC)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@]2(C)C1=O)[C@@]34C ZINC000100783534 571839926 /nfs/dbraw/zinc/83/99/26/571839926.db2.gz MSXBIQMJEOYRDV-YKVGXEBBSA-N 0 0 404.503 3.265 1 30 endogenous,in-man HGEFRN CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CC[C@@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@@]4(C)[C@@H]3CC[C@]12C ZINC000029404836 581096343 /nfs/dbraw/zinc/09/63/43/581096343.db2.gz JVJAOOAFERFKFF-BZJUJTHDSA-N 0 0 402.579 3.322 1 30 HGEFRN COc1cc(O)c(C[C@H](O)C(C)(C)OC)c(O)c1C(=O)/C=C/c1ccc(O)cc1 ZINC000014762530 291238465 /nfs/dbraw/zinc/23/84/65/291238465.db2.gz YXGBQKBRCDLZMP-VQFGERMISA-N 0 0 402.443 3.037 1 30 biogenic,in-vitro HGEFRN O=[N+]([O-])c1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 ZINC000033907127 527385076 /nfs/dbraw/zinc/38/50/76/527385076.db2.gz SVNOKVLWBFXZIQ-QNGOZBTKSA-N 0 0 410.482 3.206 1 30 HGEFRN CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@@]4(C)[C@@H]3CC[C@]12C ZINC000029404831 581096363 /nfs/dbraw/zinc/09/63/63/581096363.db2.gz JVJAOOAFERFKFF-NKPBWSNTSA-N 0 0 402.579 3.322 1 30 HGEFRN C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@H](CC3)C(C)(C)[C@@H](OC(C)=O)C[C@@H]1O ZINC000028638519 291231298 /nfs/dbraw/zinc/23/12/98/291231298.db2.gz BWMMHCUVAKMATG-LRTRCRMZSA-N 0 0 418.530 3.208 1 30 biogenic,in-vitro HGEFRN CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@]12C ZINC000098084506 581096269 /nfs/dbraw/zinc/09/62/69/581096269.db2.gz JVJAOOAFERFKFF-UJKVBBCGSA-N 0 0 402.579 3.322 1 30 HGEFRN C=CCC1=C[C@]2(OC)[C@H](OC(C)=O)[C@H](C1=O)[C@@H](c1ccc(OC)c(OC)c1)[C@@H]2C ZINC000070455314 291231630 /nfs/dbraw/zinc/23/16/30/291231630.db2.gz TVDQUJSTRADHSU-HXKXMZHLSA-N 0 0 400.471 3.455 1 30 biogenic,in-vitro HGEFRN COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)[C@@H]1OC ZINC000100783172 571839090 /nfs/dbraw/zinc/83/90/90/571839090.db2.gz YHEQIRIWAKHQFI-QCKJJPQMSA-N 0 0 404.503 3.265 1 30 endogenous,in-man HGEFRN COC1=C[C@H](C)[C@H]2C[C@H]3O[C@@H](OC)C[C@@H]4C(C)=C(OC)C(=O)[C@@H]([C@]2(C)C1=O)[C@@]34C ZINC000100783530 571839867 /nfs/dbraw/zinc/83/98/67/571839867.db2.gz MSXBIQMJEOYRDV-VSCUJBPFSA-N 0 0 404.503 3.265 1 30 endogenous,in-man HGEFRN C=C1C(=O)[C@]23O[C@@H]2[C@H]1CCC(=O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3OC ZINC000071786687 291231627 /nfs/dbraw/zinc/23/16/27/291231627.db2.gz YNYRYHKHEQKTSS-QEKAREFWSA-N 0 0 404.503 3.021 1 30 biogenic,in-vitro HGEFRN C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccncn1 ZINC000013679702 132458793 /nfs/dbraw/zinc/45/87/93/132458793.db2.gz AIKDBDMUDJJIGH-QWHCGFSZSA-N 0 0 404.396 3.498 1 30 HGEFRN C=C1COC(=O)[C@@]12C[C@@]1(C)[C@@H]([C@@H]2OC(C)=O)[C@H](OC(=O)/C=C/SC)CC[C@H]1C ZINC000014407612 571705010 /nfs/dbraw/zinc/70/50/10/571705010.db2.gz LWHLMCCRIWZBQO-RTHBVQNNSA-N 0 0 408.516 3.262 1 30 endogenous,in-man HGEFRN CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@]21C ZINC000253700250 581096268 /nfs/dbraw/zinc/09/62/68/581096268.db2.gz JVJAOOAFERFKFF-PQEWVOOSSA-N 0 0 402.579 3.322 1 30 HGEFRN C=C[C@@H](C)C1=C[C@]2(OC)C(=O)[C@@H]([C@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2C)[C@@H]1O ZINC000085511905 291231773 /nfs/dbraw/zinc/23/17/73/291231773.db2.gz YDRWYOIIJZEAQQ-IOOQXCGGSA-N 0 0 402.487 3.139 1 30 biogenic,in-vitro HGEFRN C=C1C(=O)OC[C@H]1C(c1cc2c(c(OC)c1)OCO2)c1cc2c(c(OC)c1)OCO2 ZINC000013462894 291231060 /nfs/dbraw/zinc/23/10/60/291231060.db2.gz HSEIBOLBSKVJFP-CQSZACIVSA-N 0 0 412.394 3.022 1 30 biogenic,in-vitro HGEFRN C=CC[C@@]12C[C@H](OC)C(=O)C(OC)=C1O[C@H](C)[C@H]2c1cc2c(c(OC)c1)OCO2 ZINC000013396616 560216273 /nfs/dbraw/zinc/21/62/73/560216273.db2.gz MZCDAJSGLQRPFP-JFEFUFABSA-N 0 0 402.443 3.335 1 30 biogenic,in-vitro HGEFRN COC1=C[C@@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)[C@H]1OC)[C@@]34C ZINC000100783171 571839134 /nfs/dbraw/zinc/83/91/34/571839134.db2.gz YHEQIRIWAKHQFI-NHHIGDHCSA-N 0 0 404.503 3.265 1 30 endogenous,in-man HGEFRN CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@@]4(C)[C@@H]3CC[C@@]21C ZINC000026384814 581096310 /nfs/dbraw/zinc/09/63/10/581096310.db2.gz JVJAOOAFERFKFF-VAPUAMMESA-N 0 0 402.579 3.322 1 30 HGEFRN C=C1[C@@H](O)CC[C@]2(C)[C@@H]1C[C@H]1C[C@H](O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000033830655 291231634 /nfs/dbraw/zinc/23/16/34/291231634.db2.gz VPEDJANREBSEFC-LSTUFOBQSA-N 0 0 420.546 3.310 1 30 biogenic,in-vitro HGEFRN C=C1C[C@]23CC[C@H]1C[C@H]2[C@]12C=N[C@@H](O)[C@](C)(CCC1)[C@H]2[C@H](OC(C)=O)[C@H]3OC(C)=O ZINC000095918725 291231637 /nfs/dbraw/zinc/23/16/37/291231637.db2.gz SKHHEQWFHJZHLK-UUDPYLCGSA-N 0 0 415.530 3.422 1 30 biogenic,in-vitro HGEFRN O=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1ccc(-c2nn[nH]n2)cc1 ZINC000029133348 581098888 /nfs/dbraw/zinc/09/88/88/581098888.db2.gz FWRSYWBCZFQNKX-UHFFFAOYSA-N 0 0 418.460 3.219 1 30 HGEFRN CC(=O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O ZINC000256367759 574422313 /nfs/dbraw/zinc/42/23/13/574422313.db2.gz AJULRUMEMZKBQI-DNKDQYGWSA-N 0 0 400.515 3.223 1 30 endogenous,in-man HGEFRN C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc(OC)c(OC)c3)[C@H](C1=O)[C@@H]2OC(C)=O ZINC000014658337 560224158 /nfs/dbraw/zinc/22/41/58/560224158.db2.gz TVDQUJSTRADHSU-WWDCKHPPSA-N 0 0 400.471 3.455 1 30 in-vitro HGEFRN C=C1COC(=O)[C@@]12C[C@@]1(C)[C@@H]([C@@H]2OC(C)=O)[C@H](OC(=O)/C=C/SC)CC[C@@H]1C ZINC000014407618 571705285 /nfs/dbraw/zinc/70/52/85/571705285.db2.gz LWHLMCCRIWZBQO-FPXJTNHGSA-N 0 0 408.516 3.262 1 30 endogenous,in-man HGEFRN C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@H]1CC[C@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O ZINC000095910458 291231285 /nfs/dbraw/zinc/23/12/85/291231285.db2.gz KTLWEZXLZPIBMV-MZNOOYHJSA-N 0 0 418.530 3.208 1 30 biogenic,in-vitro HGEFRN CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)N[C@H](C)CCc1ccccc1 ZINC000072323549 521574384 /nfs/dbraw/zinc/57/43/84/521574384.db2.gz LVUGVVDIJFMJKI-MRXNPFEDSA-N 0 0 404.470 3.222 2 30 HGEFRN C[N+](C)(C)[C@@H](Cc1c[nH]c2c1cc(I)cc2Cl)C(=O)[O-] ZINC000014513909 717109900 /nfs/dbraw/zinc/10/99/00/717109900.db2.gz UPGJMXKYPJPHPB-LBPRGKRZSA-O 0 0 407.659 3.128 1 30 HGEFRN C/C(CCN1CCCc2nc(C)c(C)cc21)=N\OC[C@@H](O)COCc1ccco1 ZINC000007998365 533417752 /nfs/dbraw/zinc/41/77/52/533417752.db2.gz XXLAVZXJAXLCOS-QUESDIRFSA-N 0 0 401.507 3.404 1 30 HGEFRN CC(=O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O ZINC000256367769 571857336 /nfs/dbraw/zinc/85/73/36/571857336.db2.gz AJULRUMEMZKBQI-YIKVRDPISA-N 0 0 400.515 3.223 1 30 endogenous,in-man HGEFRN CCn1nccc1NC(=O)c1ccc(C)c(Nc2nc(N)nc(NC(C)C)c2C#N)c1 ZINC000013674017 581095763 /nfs/dbraw/zinc/09/57/63/581095763.db2.gz ZXKCKRXMZFAGCD-UHFFFAOYSA-N 0 0 419.493 3.272 1 30 HGEFRN COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1 ZINC000045287050 581097656 /nfs/dbraw/zinc/09/76/56/581097656.db2.gz YOMXWXIANUYIMH-UHFFFAOYSA-N 0 0 413.451 3.368 1 30 in-vivo HGEFRN CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@]4(C)[C@@H]3CC[C@]21C ZINC000169359440 581096260 /nfs/dbraw/zinc/09/62/60/581096260.db2.gz JVJAOOAFERFKFF-NGIGCDNWSA-N 0 0 402.579 3.322 1 30 HGEFRN CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@@]4(C)[C@@H]3CC[C@@]21C ZINC000029404834 581096330 /nfs/dbraw/zinc/09/63/30/581096330.db2.gz JVJAOOAFERFKFF-DRZVDKGCSA-N 0 0 402.579 3.322 1 30 HGEFRN C=C1[C@@H](O)CC[C@]2(C)[C@@H]1C[C@@H]1C[C@H](O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000103551256 291231624 /nfs/dbraw/zinc/23/16/24/291231624.db2.gz VPEDJANREBSEFC-RHRPEDSFSA-N 0 0 420.546 3.310 1 30 biogenic,in-vitro HGEFRN C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc(OC)c(OC)c3)[C@H](C1=O)[C@H]2OC(C)=O ZINC000070454345 291231647 /nfs/dbraw/zinc/23/16/47/291231647.db2.gz TVDQUJSTRADHSU-BJFHDURASA-N 0 0 400.471 3.455 1 30 biogenic,in-vitro HGEFRN N#Cc1ccc(CN2c3ccccc3C(=O)N(Cc3ccccc3)S2(=O)=O)cc1 ZINC000006579784 132311816 /nfs/dbraw/zinc/31/18/16/132311816.db2.gz VXILSZMOXKJFRU-UHFFFAOYSA-N 0 0 403.463 3.466 1 30 HGEFRN COC1=C[C@H](C)[C@H]2C[C@H]3O[C@H](OC)C[C@@H]4C(C)=C(OC)C(=O)[C@@H]([C@]2(C)C1=O)[C@@]34C ZINC000100783528 571839895 /nfs/dbraw/zinc/83/98/95/571839895.db2.gz MSXBIQMJEOYRDV-BBFWHKSDSA-N 0 0 404.503 3.265 1 30 endogenous,in-man HGEFRN CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@]4(C)[C@@H]3CC[C@]12C ZINC000034801252 581096355 /nfs/dbraw/zinc/09/63/55/581096355.db2.gz JVJAOOAFERFKFF-IADPQBTESA-N 0 0 402.579 3.322 1 30 HGEFRN NC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 ZINC000033339915 527109829 /nfs/dbraw/zinc/10/98/29/527109829.db2.gz YEPRCXGNJDVZIP-JMIUGGIZSA-N 0 0 400.305 3.469 1 30 HGEFRN CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@]4(C)[C@@H]3CC[C@]12C ZINC000034801251 581096292 /nfs/dbraw/zinc/09/62/92/581096292.db2.gz JVJAOOAFERFKFF-AOOWLVDLSA-N 0 0 402.579 3.322 1 30 HGEFRN COC1=C[C@H](C)[C@H]2C[C@H]3O[C@H](OC)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@]2(C)C1=O)[C@@]34C ZINC000100783531 571839854 /nfs/dbraw/zinc/83/98/54/571839854.db2.gz MSXBIQMJEOYRDV-BWBKBCNMSA-N 0 0 404.503 3.265 1 30 endogenous,in-man HGEFRN CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000169713469 581096277 /nfs/dbraw/zinc/09/62/77/581096277.db2.gz JVJAOOAFERFKFF-YRFFNPSFSA-N 0 0 402.579 3.322 1 30 HGEFRN C=C1COC(=O)[C@@]12C[C@@]1(C)[C@@H]([C@@H]2OC(C)=O)[C@@H](OC(=O)/C=C/SC)CC[C@@H]1C ZINC000014407620 571705174 /nfs/dbraw/zinc/70/51/74/571705174.db2.gz LWHLMCCRIWZBQO-JQYOYETLSA-N 0 0 408.516 3.262 1 30 endogenous,in-man HGEFRN C=C1COC(=O)[C@@]12C[C@]1(C)[C@H]([C@@H]2OC(C)=O)[C@@H](OC(=O)/C=C/SC)CC[C@H]1C ZINC000095909719 291231633 /nfs/dbraw/zinc/23/16/33/291231633.db2.gz LWHLMCCRIWZBQO-OESHCTERSA-N 0 0 408.516 3.262 1 30 biogenic,in-vitro HGEFRN C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc[n+]([O-])c1 ZINC000013679705 132458784 /nfs/dbraw/zinc/45/87/84/132458784.db2.gz UBOJDBFULGSGFH-UONOGXRCSA-N 0 0 419.407 3.342 1 30 HGEFRN C=C1COC(=O)[C@@]12C[C@@]1(C)[C@@H]([C@@H]2OC(C)=O)[C@@H](OC(=O)/C=C/SC)CC[C@H]1C ZINC000014407615 571705202 /nfs/dbraw/zinc/70/52/02/571705202.db2.gz LWHLMCCRIWZBQO-DAAJMUOASA-N 0 0 408.516 3.262 1 30 endogenous,in-man HGEFRN CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@@]4(C)[C@@H]3CC[C@]21C ZINC000169359438 581096318 /nfs/dbraw/zinc/09/63/18/581096318.db2.gz JVJAOOAFERFKFF-IHOFNXOASA-N 0 0 402.579 3.322 1 30 HGEFRN C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O ZINC000095910457 291231289 /nfs/dbraw/zinc/23/12/89/291231289.db2.gz HRIVFIKIBJNTKM-MZNOOYHJSA-N 0 0 418.530 3.208 1 30 biogenic,in-vitro HGEFRN C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]3(C)[C@@H]1C(=O)C[C@H]2CC(=O)CO ZINC000255214868 560041555 /nfs/dbraw/zinc/04/15/55/560041555.db2.gz HGMJKTQTXZQERC-LBRHMUHISA-N 0 0 416.558 3.118 1 30 biogenic,in-vitro HGEFRN COC1=C[C@@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)[C@@H]1OC ZINC000100783168 571839094 /nfs/dbraw/zinc/83/90/94/571839094.db2.gz YHEQIRIWAKHQFI-LMSZMWEDSA-N 0 0 404.503 3.265 1 30 endogenous,in-man HGEFRN CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@]4(C)[C@@H]3CC[C@@]21C ZINC000034801253 581096286 /nfs/dbraw/zinc/09/62/86/581096286.db2.gz JVJAOOAFERFKFF-MFEKZVBZSA-N 0 0 402.579 3.322 1 30 HGEFRN C=C1C(=O)[C@]23C[C@@]1(O)C[C@H](OC(C)=O)[C@H]2[C@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]1CC3 ZINC000095912422 291231261 /nfs/dbraw/zinc/23/12/61/291231261.db2.gz LEKVWCRIJLDOHV-SEWAPFNDSA-N 0 0 418.530 3.353 1 30 biogenic,in-vitro HGEFRN C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)C3 ZINC000040848496 291231642 /nfs/dbraw/zinc/23/16/42/291231642.db2.gz ASAPVQRSVCXVGY-SYWCRNCLSA-N 0 0 420.546 3.000 1 30 biogenic,in-vitro HGEFRN Cc1cccc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(Oc2ccncc2)cc1 ZINC000001494167 581092879 /nfs/dbraw/zinc/09/28/79/581092879.db2.gz QYEGLTVXUKXPSD-UHFFFAOYSA-N 0 0 413.455 3.126 1 30 HGEFRN CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253700243 581096271 /nfs/dbraw/zinc/09/62/71/581096271.db2.gz JVJAOOAFERFKFF-OBIDVOHVSA-N 0 0 402.579 3.322 1 30 HGEFRN C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2CCc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1 ZINC000095486011 291231064 /nfs/dbraw/zinc/23/10/64/291231064.db2.gz VLRBQHKOZYBRDR-UTSGNWPNSA-N 0 0 408.450 3.361 1 30 biogenic,in-vitro HGEFRN C=C(C)[C@H]1Cc2c(cc(O)c3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 ZINC000033857007 291231083 /nfs/dbraw/zinc/23/10/83/291231083.db2.gz ZPEHYKMRUBEPSQ-UAOJZALGSA-N 0 0 410.422 3.409 1 30 biogenic,in-vitro HGEFRN C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@@H](O)[C@H]12)C3(C)C ZINC000033833961 291231640 /nfs/dbraw/zinc/23/16/40/291231640.db2.gz PWTGCLRLXKTNKJ-XHNBIOFNSA-N 0 0 420.546 3.310 1 30 biogenic,in-vitro HGEFRN C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@H]3O ZINC000095910459 291231645 /nfs/dbraw/zinc/23/16/45/291231645.db2.gz QNEZSDDLINHAAS-RRXKTBBCSA-N 0 0 418.530 3.210 1 30 biogenic,in-vitro HGEFRN CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)Nc1cc(Cl)ccc1OC ZINC000072322878 521575329 /nfs/dbraw/zinc/57/53/29/521575329.db2.gz ADPRPEKKTPONAB-UHFFFAOYSA-N 0 0 412.833 3.385 2 30 HGEFRN N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3ccccc3Cl)C2=O)cc1 ZINC000003934618 581101010 /nfs/dbraw/zinc/10/10/10/581101010.db2.gz DLASOUKHRBZNDA-FQEVSTJZSA-N 0 0 405.889 3.352 1 30 HGEFRN C=C(CO)[C@H]1Cc2c(ccc3c2O[C@H]2CCc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 ZINC000095486015 291231077 /nfs/dbraw/zinc/23/10/77/291231077.db2.gz YHEGBJXTYKBOPT-JQVVWYNYSA-N 0 0 408.450 3.230 1 30 biogenic,in-vitro HGEFRN C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)C3 ZINC000040392643 291231275 /nfs/dbraw/zinc/23/12/75/291231275.db2.gz VCVJFVKHFRYGKY-DESSOUQBSA-N 0 0 418.530 3.208 1 30 biogenic,in-vitro HGEFRN CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H]1OC[C@@H](O)[C@@H]1O ZINC000100772343 571815254 /nfs/dbraw/zinc/81/52/54/571815254.db2.gz IYFATESGLOUGBX-WKDRNLAYSA-N 0 0 402.572 3.492 1 30 endogenous,in-man HGEFRN CC[C@@H]1C#CC[C@@H](Cc2ccc(O)c(OCCC=O)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628466 291234496 /nfs/dbraw/zinc/23/44/96/291234496.db2.gz MONMVBPVKBGHSR-ANZJIFDASA-N 0 0 416.514 3.415 1 30 biogenic,in-vitro HGEFRN O=[N+]([O-])c1ccc(C=NNC2=NS(=O)(=O)c3ccccc3N2c2ccccc2)o1 ZINC000028951276 132494551 /nfs/dbraw/zinc/49/45/51/132494551.db2.gz CWLBPYVGDIYDBV-UNOMPAQXSA-N 0 0 411.399 3.008 1 30 HGEFRN CC(=O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O ZINC000256367766 574422333 /nfs/dbraw/zinc/42/23/33/574422333.db2.gz AJULRUMEMZKBQI-UZYHTJCCSA-N 0 0 400.515 3.223 1 30 endogenous,in-man HGEFRN COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)[C@H]1OC)[C@@]34C ZINC000100783174 571839067 /nfs/dbraw/zinc/83/90/67/571839067.db2.gz YHEQIRIWAKHQFI-UHAIXPQGSA-N 0 0 404.503 3.265 1 30 endogenous,in-man HGEFRN CC(=O)C[C@@H]1C[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@](C=O)(C[C@@H](O)c2ccoc2)[C@@H]1C ZINC000085490006 291231742 /nfs/dbraw/zinc/23/17/42/291231742.db2.gz SFTRJMDWIDGIBS-GCTOJDLLSA-N 0 0 406.519 3.052 1 30 biogenic,in-vitro HGEFRN CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)C[C@H](CO)C[NH2+]C ZINC000085492996 291234000 /nfs/dbraw/zinc/23/40/00/291234000.db2.gz DWCOBEAATKLPOA-XSDIEEQYSA-N 0 0 403.604 3.328 1 30 biogenic,in-vitro HGEFRN CCCN(Cc1ccc(F)cc1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1 ZINC000027201525 581093995 /nfs/dbraw/zinc/09/39/95/581093995.db2.gz SLAOETICSPJUSH-UHFFFAOYSA-N 0 0 416.497 3.160 1 30 HGEFRN CCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000102189081 717145567 /nfs/dbraw/zinc/14/55/67/717145567.db2.gz GNSZJQDOCBSIJN-GOSISDBHSA-O 0 0 412.484 3.135 1 30 HGEFRN CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCC2(CON=C(N)N)CC2)c1 ZINC000027193105 581093997 /nfs/dbraw/zinc/09/39/97/581093997.db2.gz RNECCXZBIIYSBX-UHFFFAOYSA-N 0 0 414.506 3.004 1 30 HGEFRN CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@@]4(C)[C@@H]3CC[C@]12C ZINC000026384823 581096354 /nfs/dbraw/zinc/09/63/54/581096354.db2.gz JVJAOOAFERFKFF-HORSNQTISA-N 0 0 402.579 3.322 1 30 HGEFRN