smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)c(OC)cc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@H]5C(=O)OC ZINC000095919388 291112693 /nfs/dbraw/zinc/11/26/93/291112693.db2.gz CRKDVBVOAIRDNW-URNPZXPPSA-N 0 0 398.459 2.263 1 0 biogenic,in-vitro GEAFRN CO[C@@H]1O[C@H](O)[C@]23[C@H]1C(C)(C)CC[C@@H]2OC(=O)[C@@]12C[C@@H](CC[C@@H]31)[C@@H](C)C2=O ZINC000095912374 291115580 /nfs/dbraw/zinc/11/55/80/291115580.db2.gz OVJNATNESHNAMK-ZEFKUYDFSA-N 0 0 378.465 2.277 1 0 biogenic,in-vitro GEAFRN CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1 ZINC000004325618 204039594 /nfs/dbraw/zinc/03/95/94/204039594.db2.gz KYMMFQQCDXUDEV-SFHVURJKSA-N 0 0 388.489 2.416 3 0 GEAFRN CCOc1ccc2sc(NC(=O)CN3C(=O)[C@@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)nc2c1 ZINC000004164460 204029926 /nfs/dbraw/zinc/02/99/26/204029926.db2.gz VGCFYOLNWWPMCZ-QFBVAWSSSA-N 0 0 397.456 2.441 1 0 GEAFRN CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1 ZINC000004238422 204034643 /nfs/dbraw/zinc/03/46/43/204034643.db2.gz QPNSUFNLXRDZNK-MRXNPFEDSA-N 0 0 379.464 2.217 1 0 GEAFRN Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)Nc3nccs3)cc2s1 ZINC000005141824 204114391 /nfs/dbraw/zinc/11/43/91/204114391.db2.gz CNNOGYDVNJAQLJ-UHFFFAOYSA-N 0 0 382.492 2.320 1 0 GEAFRN Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(Cc5cccnc5)C(=O)[C@@H]24)O3)cc1F ZINC000013131926 204483296 /nfs/dbraw/zinc/48/32/96/204483296.db2.gz MHLHARLAZLJYDT-VQQMMKBISA-N 0 0 393.418 2.450 1 0 GEAFRN COC(=O)C[C@H](c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(N)c2C1=O ZINC000013757421 204512515 /nfs/dbraw/zinc/51/25/15/204512515.db2.gz UHHZKWNCNDFRNB-CQSZACIVSA-N 0 0 384.388 2.186 1 0 GEAFRN CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1 ZINC000013780529 204513595 /nfs/dbraw/zinc/51/35/95/204513595.db2.gz PFPGCCFOJGKUAH-PKOBYXMFSA-N 0 0 383.423 2.097 1 0 GEAFRN CNC(=O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1 ZINC000045299814 205094744 /nfs/dbraw/zinc/09/47/44/205094744.db2.gz WDBWESHSYASXHU-UHFFFAOYSA-N 0 0 398.410 2.484 1 0 GEAFRN Cc1nc(-c2ccccc2)n2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc12 ZINC000045484792 205097064 /nfs/dbraw/zinc/09/70/64/205097064.db2.gz OSGIHOCRIKNRJD-UHFFFAOYSA-N 0 0 380.433 2.491 1 0 GEAFRN O=c1c2ccccc2n(S(=O)(=O)c2ccccc2)c(=O)n1-c1ccccc1 ZINC000049808566 205130620 /nfs/dbraw/zinc/13/06/20/205130620.db2.gz VLVGTBOGLJLZGN-UHFFFAOYSA-N 0 0 378.409 2.389 1 0 GEAFRN CCOC(=O)C1=CN(CC)S(=O)(=O)N[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000061958839 205183904 /nfs/dbraw/zinc/18/39/04/205183904.db2.gz MLNYTMJOORMWDW-CYBMUJFWSA-N 0 0 378.372 2.363 3 0 GEAFRN CC[C@@H](C)Sc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 ZINC000061959630 205184704 /nfs/dbraw/zinc/18/47/04/205184704.db2.gz NQRCLWRXYMNFGB-HDCXRZRFSA-N 0 0 390.505 2.384 3 0 GEAFRN CC(=O)Nc1ccc(CNc2ncc3c(n2)-c2c(c(C(N)=O)cn2C)CC3)cc1 ZINC000064526326 205190089 /nfs/dbraw/zinc/19/00/89/205190089.db2.gz NOQYGKAHNPQBEW-UHFFFAOYSA-N 0 0 390.447 2.250 1 0 GEAFRN CN(C)S(=O)(=O)c1ccc(Nc2nccn3c(-c4cnn(C)c4)cnc23)cc1 ZINC000072107591 205302892 /nfs/dbraw/zinc/30/28/92/205302892.db2.gz LNJWPNHPUQNKQN-UHFFFAOYSA-N 0 0 397.464 2.124 1 0 GEAFRN O=C1c2cc3nnn(CCc4cccc(F)c4)c(=O)c3cc2O[C@H]2CCCN12 ZINC000072128495 205307321 /nfs/dbraw/zinc/30/73/21/205307321.db2.gz ONBBOILQQRZSPM-SFHVURJKSA-N 0 0 380.379 2.128 1 0 GEAFRN Cc1cccc(CN2CCN([C@H]3CN(C4CCCCC4)S(=O)(=O)C3)CC2)c1 ZINC000072138645 205309104 /nfs/dbraw/zinc/30/91/04/205309104.db2.gz GFZSJQAITMYLIK-NRFANRHFSA-N 0 0 391.581 2.459 3 0 GEAFRN COCON1C(=O)[C@H](CC(C)C)N(Cc2ccccc2)[C@@H]([C@H](O)C(C)C)C1=O ZINC000084690347 205399363 /nfs/dbraw/zinc/39/93/63/205399363.db2.gz RCWBIAUYXCVPCA-GBESFXJTSA-N 0 0 392.496 2.193 1 0 GEAFRN CC[C@@]1(C)NC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2NC1=O ZINC000096269449 205554691 /nfs/dbraw/zinc/55/46/91/205554691.db2.gz QQMKUNLVYFAXPW-LJQANCHMSA-N 0 0 387.461 2.016 1 0 GEAFRN N[S@](=O)c1ccc(-c2cnc3ccc(-c4ccc([S@](N)=O)cc4)nn32)cc1 ZINC000169306697 205826953 /nfs/dbraw/zinc/82/69/53/205826953.db2.gz GPSFPNVATVOSQW-KAYWLYCHSA-N 0 0 397.485 2.026 1 0 GEAFRN CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1CC(=O)N(c2ccc(Cl)cc2)C(=O)N1 ZINC000103297143 136191139 /nfs/dbraw/zinc/19/11/39/136191139.db2.gz BVDQLOMODWVSCE-YMILTQATSA-N 0 0 396.827 2.046 1 0 GEAFRN COc1ccc(S(=O)(=O)c2nc3ccccc3nc2N2CCOCC2)cc1 ZINC000169324541 136197125 /nfs/dbraw/zinc/19/71/25/136197125.db2.gz MSJKICZOTUCRMI-UHFFFAOYSA-N 0 0 385.445 2.308 1 0 GEAFRN CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)n[nH]1 ZINC000071329191 222182211 /nfs/dbraw/zinc/18/22/11/222182211.db2.gz VEKIZUXKGBGSGF-UHFFFAOYSA-N 0 0 377.489 2.200 1 0 GEAFRN CC(C)(CO)Nc1nc2sc(C(N)=O)c(N)c2c(-c2cccc(O)c2F)n1 ZINC000073223466 222269308 /nfs/dbraw/zinc/26/93/08/222269308.db2.gz ZHZSFNJGNIJMDB-UHFFFAOYSA-N 0 0 391.428 2.067 1 0 GEAFRN CCCCn1nnnc1[C@@H](c1ccccc1)N1CCN(c2ncccn2)CC1 ZINC000095600475 535183774 /nfs/dbraw/zinc/18/37/74/535183774.db2.gz UJYMBSRIRLHBSD-GOSISDBHSA-N 0 0 378.484 2.175 3 0 GEAFRN CCOc1c(N2CCC[C@H]([NH3+])C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000039180250 535654636 /nfs/dbraw/zinc/65/46/36/535654636.db2.gz QOWSHGZRBCDUJL-NSHDSACASA-N 0 0 389.427 2.500 1 0 GEAFRN CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(OCC)cc1 ZINC000169298787 570780210 /nfs/dbraw/zinc/78/02/10/570780210.db2.gz SYMQGPSLVUNGPV-NEYJZJCJSA-N 0 0 392.448 2.251 1 0 GEAFRN C[C@]12CC[C@@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)C=C1C[C@H](OS(N)(=O)=O)CC[C@@]13C ZINC000253685790 581091328 /nfs/dbraw/zinc/09/13/28/581091328.db2.gz MNBRJVRSKWOGDJ-QERLDOHFSA-N 0 0 383.510 2.078 1 0 GEAFRN CCN1C(=O)[C@@H]2[C@H](N=C(C=Cc3ccc(OC)c(OC)c3)N2C)N(CC)C1=O ZINC000038238823 581091498 /nfs/dbraw/zinc/09/14/98/581091498.db2.gz QKHHXWWVMUFQSR-QWXXHLNBSA-N 0 0 386.452 2.060 1 0 GEAFRN CN(C)[C@H](c1ccccc1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1 ZINC000014979604 581099919 /nfs/dbraw/zinc/09/99/19/581099919.db2.gz RUBHAOAJRSDKHD-QGZVFWFLSA-N 0 0 396.422 2.196 1 0 GEAFRN C[N@H+]1[C@@H]2C[C@@H](OC(=O)c3ccccc3)C[C@H]1[C@H](O)[C@@H]2OC(=O)c1ccccc1 ZINC000095910487 291114775 /nfs/dbraw/zinc/11/47/75/291114775.db2.gz RJHQYFUSJXOHHZ-UHZRXMQZSA-N 0 0 381.428 2.275 1 0 biogenic,in-vitro GEAFRN COc1ccc(-c2ccc(N3C[C@@H](CNC(C)=O)OC3=O)cc2F)ccc1=O ZINC000000837397 203858086 /nfs/dbraw/zinc/85/80/86/203858086.db2.gz JBPAWJMDARDLTI-OAHLLOKOSA-N 0 0 386.379 2.323 1 0 GEAFRN COC(=O)C1=C2C(=O)N(c3cccc(C)c3C)C(=O)[C@@]2(c2ccc(C)cc2)NN1 ZINC000001015131 203872892 /nfs/dbraw/zinc/87/28/92/203872892.db2.gz SQVCRPCYVJYJJI-JTSKRJEESA-N 0 0 391.427 2.129 3 0 GEAFRN CC(C)OC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC(C)C)[C@@H]1c1cccc(O)c1 ZINC000002121510 203927768 /nfs/dbraw/zinc/92/77/68/203927768.db2.gz CAFOTFFMGDOWMH-BMQTXXJKSA-N 0 0 392.448 2.335 1 0 GEAFRN CCc1c2c(nc3ccc(N)cc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000003795368 204019182 /nfs/dbraw/zinc/01/91/82/204019182.db2.gz ZUDVVHHNGRMBFE-QFIPXVFZSA-N 0 0 391.427 2.224 1 0 GEAFRN C[C@@H]1CCC[C@H](NC(=O)c2ccc3c(c2)[nH]c(=O)n(C[C@@H]2CCCO2)c3=O)[C@@H]1C ZINC000004004961 204022668 /nfs/dbraw/zinc/02/26/68/204022668.db2.gz JGUMGGFTYRSCNL-DEICHXMPSA-N 0 0 399.491 2.423 3 0 GEAFRN Cc1cc(=O)n2nc(N3CCC[C@H](C(=O)N4CCc5ccccc54)C3)sc2n1 ZINC000004110517 204027817 /nfs/dbraw/zinc/02/78/17/204027817.db2.gz UIZQZJSQGGMPJK-HNNXBMFYSA-N 0 0 395.488 2.265 3 0 GEAFRN Cc1c(NC(=O)COC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)c(=O)n(-c2ccccc2)n1C ZINC000004163431 204030835 /nfs/dbraw/zinc/03/08/35/204030835.db2.gz QXORCEWNUQJSFW-HLLBOEOZSA-N 0 0 381.432 2.178 1 0 GEAFRN CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(C4CC4)c3n2)CC1 ZINC000004239019 204033900 /nfs/dbraw/zinc/03/39/00/204033900.db2.gz RGVDHDHELCGXJK-UHFFFAOYSA-N 0 0 390.491 2.058 1 0 GEAFRN CC1CCN(C(=O)c2ccc(CNc3c(=O)c(=O)c3N3CCCC3)cc2)CC1 ZINC000004955980 204096456 /nfs/dbraw/zinc/09/64/56/204096456.db2.gz MJKKNNHYPSSXKF-UHFFFAOYSA-N 0 0 381.476 2.367 3 0 GEAFRN C[C@@H]1C[C@@H](C)CN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)C1 ZINC000006893445 204221331 /nfs/dbraw/zinc/22/13/31/204221331.db2.gz NSPOUXUTKWVSGZ-CHWSQXEVSA-N 0 0 396.534 2.399 3 0 GEAFRN Cn1c(=O)c2c(SCc3ccccn3)nc(CC(C)(C)C)nc2n(C)c1=O ZINC000007347156 204239614 /nfs/dbraw/zinc/23/96/14/204239614.db2.gz RFGLZFMBWWKYGX-UHFFFAOYSA-N 0 0 385.493 2.303 3 0 GEAFRN Cc1nn(-c2ccccc2)c2c1c(C)c(CCC(=O)N1CCOCC1)c(=O)n2C ZINC000009526368 204313954 /nfs/dbraw/zinc/31/39/54/204313954.db2.gz YMXVMSQOKAESTA-UHFFFAOYSA-N 0 0 394.475 2.132 3 0 GEAFRN CCCn1c2[nH]c(C=Cc3cc(OC)c(OC)c(OC)c3)nc2c(=O)[nH]c1=O ZINC000012405398 204405048 /nfs/dbraw/zinc/40/50/48/204405048.db2.gz ALBSDLFXZHITIK-VOTSOKGWSA-N 0 0 386.408 2.019 1 0 GEAFRN CC(C)Oc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1Cl ZINC000014960004 204548519 /nfs/dbraw/zinc/54/85/19/204548519.db2.gz UGKKDOKVLSCRFL-UHFFFAOYSA-N 0 0 397.884 2.438 1 0 GEAFRN C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(O)cc2)C[C@H]1[NH3+] ZINC000028390820 204874169 /nfs/dbraw/zinc/87/41/69/204874169.db2.gz UGZBXQQGAZNVHF-PIGZYNQJSA-N 0 0 397.406 2.317 1 0 GEAFRN C=C1CC(C(=O)NN2CCCCC2)=NS(=O)(=O)N1c1ccc(Cl)cc1 ZINC000028876179 204883689 /nfs/dbraw/zinc/88/36/89/204883689.db2.gz DKJYGUHLOMETGY-UHFFFAOYSA-N 0 0 382.873 2.267 1 0 GEAFRN CC(C)=C[C@H](O)[C@@H]([C@@H](O)CCC1(C)OCCO1)S(=O)(=O)c1ccccc1 ZINC000031900672 204907897 /nfs/dbraw/zinc/90/78/97/204907897.db2.gz RDJDOTSCUNITOZ-OKZBNKHCSA-N 0 0 384.494 2.060 1 0 GEAFRN C[NH2+][C@H](C)[C@@H]1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1 ZINC000040466687 205065357 /nfs/dbraw/zinc/06/53/57/205065357.db2.gz IREVOVMSSRKOJM-GHMZBOCLSA-N 0 0 388.443 2.190 1 0 GEAFRN COc1ccc([C@@H]2Oc3cc(OC)c(OC)c(OC)c3C(=O)[C@@H]2O)cc1OC ZINC000040420777 205065649 /nfs/dbraw/zinc/06/56/49/205065649.db2.gz ZSTDIJUTEZNPGU-ROUUACIJSA-N 0 0 390.388 2.407 1 0 GEAFRN CCSCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCCOC)c1=O ZINC000043078184 205081249 /nfs/dbraw/zinc/08/12/49/205081249.db2.gz GYUGHCOUIJAAII-UHFFFAOYSA-N 0 0 388.493 2.343 1 0 GEAFRN CCO[C@@H](C1=C[C@H]2C(C)=NN(c3ccccc3)[C@@H]2N=C1)[C@H](OC)[C@@H](O)COC ZINC000040879521 205073544 /nfs/dbraw/zinc/07/35/44/205073544.db2.gz GQSWTDIVZVIBID-FCMAGTKHSA-N 0 0 387.480 2.263 1 0 GEAFRN OC[C@H]1O[C@H](n2c(Br)cc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O ZINC000049021570 205124744 /nfs/dbraw/zinc/12/47/44/205124744.db2.gz TYTULTUOEJHWLH-JHEVNIALSA-N 0 0 397.052 2.322 1 0 GEAFRN O=C(C[C@@H]1C/C=C/CCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1 ZINC000049034063 205125397 /nfs/dbraw/zinc/12/53/97/205125397.db2.gz PIGMXBSUAPIWMM-YLSAJCSVSA-N 0 0 378.856 2.362 1 0 GEAFRN NC(=O)c1cccc2c1OC[C@H](c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)C2 ZINC000049066898 205125963 /nfs/dbraw/zinc/12/59/63/205125963.db2.gz SYVSWXTTWVAEAH-CYBMUJFWSA-N 0 0 386.415 2.420 1 0 GEAFRN O=C([O-])C[C@H](NC(=O)CCC(=O)Nc1ccc2c(c1)C[NH2+]CC2)c1ccccc1 ZINC000058511929 205176463 /nfs/dbraw/zinc/17/64/63/205176463.db2.gz TWQKVYIVXPBLEV-IBGZPJMESA-N 0 0 395.459 2.383 1 0 GEAFRN COCCOC(=O)C1C(C)=NC(=S)N[C@H]1c1coc2ccc(C)cc2c1=O ZINC000071342027 205284252 /nfs/dbraw/zinc/28/42/52/205284252.db2.gz 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[NH3+]C[C@H]1CCCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000009133178 204299674 /nfs/dbraw/zinc/29/96/74/204299674.db2.gz PLANNMJDYUWXND-SNVBAGLBSA-N 0 0 377.391 2.488 1 0 GEAFRN Cc1ccc(-c2nc(NC(=O)CN3CCN(C)CC3)cc(-c3nccs3)n2)o1 ZINC000023360523 204806916 /nfs/dbraw/zinc/80/69/16/204806916.db2.gz RSXYRGSDOLORMR-UHFFFAOYSA-N 0 0 398.492 2.354 1 0 GEAFRN CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)CCC[C@H]1C)O2 ZINC000033943490 204968912 /nfs/dbraw/zinc/96/89/12/204968912.db2.gz ZPFUQBPYNIZRGQ-NHBHGZQVSA-N 0 0 396.480 2.175 1 0 GEAFRN CCCn1c2nc(-n3cccn3)n(Cc3ccccc3)c2c(=O)n(CCC)c1=O ZINC000040566759 205067056 /nfs/dbraw/zinc/06/70/56/205067056.db2.gz KUROAWGKBQUBDI-UHFFFAOYSA-N 0 0 392.463 2.414 1 0 GEAFRN CCCn1c(=O)ccc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21 ZINC000043123627 205082348 /nfs/dbraw/zinc/08/23/48/205082348.db2.gz GMMPCNBWLUJCSJ-UHFFFAOYSA-N 0 0 397.328 2.419 1 0 GEAFRN Cc1oc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)Nc1ccccc1 ZINC000040893938 205073993 /nfs/dbraw/zinc/07/39/93/205073993.db2.gz VJVJSRDFIMSFEC-UHFFFAOYSA-N 0 0 378.454 2.168 1 0 GEAFRN Cc1ccc(-c2n[nH]c(CC(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1 ZINC000040900980 205074657 /nfs/dbraw/zinc/07/46/57/205074657.db2.gz MRBHADJNBIAZSC-UHFFFAOYSA-N 0 0 378.498 2.390 1 0 GEAFRN CN1C(C=Cc2cccc(Br)c2)=N[C@@H]2[C@H]1C(=O)N(C)C(=O)N2C ZINC000040943745 205076168 /nfs/dbraw/zinc/07/61/68/205076168.db2.gz QOHOUMPHJONRCD-SWICKSTGSA-N 0 0 377.242 2.025 1 0 GEAFRN O=C1c2cc3c(cc2O[C@H]2CCCN12)C(=O)N(C[C@@H](O)c1ccccc1)CO3 ZINC000072124942 205307697 /nfs/dbraw/zinc/30/76/97/205307697.db2.gz LIXIVCSGPSXRLV-APWZRJJASA-N 0 0 380.400 2.167 1 0 GEAFRN CCCC(=O)OCOP(=O)(CCCN(O)C=O)OCOC(=O)CCC ZINC000084604933 205396602 /nfs/dbraw/zinc/39/66/02/205396602.db2.gz MLPZCEZQVSWPOM-UHFFFAOYSA-N 0 0 383.334 2.052 1 0 GEAFRN CC(C)(O)Cn1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2 ZINC000095585095 205500877 /nfs/dbraw/zinc/50/08/77/205500877.db2.gz LAXUUDAEPBMNGI-UHFFFAOYSA-N 0 0 384.461 2.478 1 0 GEAFRN C[C@H](O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1 ZINC000096907355 205574717 /nfs/dbraw/zinc/57/47/17/205574717.db2.gz PRNUQWSBQGANSW-KHDYIWLOSA-N 0 0 393.403 2.180 1 0 GEAFRN COC(=O)[C@@]1(C)N[C@H](c2cccc(C)c2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000169366211 205831857 /nfs/dbraw/zinc/83/18/57/205831857.db2.gz HURDXSBWLXXHCS-IDVKNYFZSA-N 0 0 378.428 2.377 1 0 GEAFRN Cc1cccc(N2CCN([C@@H]3c4nnnn4-c4ccccc4NC3=O)CC2)c1C ZINC000095568112 136182089 /nfs/dbraw/zinc/18/20/89/136182089.db2.gz BJLQAHHRAKUGOH-LJQANCHMSA-N 0 0 389.463 2.095 3 0 GEAFRN NC(=S)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)cc1 ZINC000071316990 222179725 /nfs/dbraw/zinc/17/97/25/222179725.db2.gz GIIZIKPVNIZSPD-UHFFFAOYSA-N 0 0 392.893 2.474 1 0 GEAFRN CCOC(=O)[C@@H](C(N)=O)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073407383 222270357 /nfs/dbraw/zinc/27/03/57/222270357.db2.gz TYNAMBKEOKTWCY-QGZVFWFLSA-N 0 0 399.834 2.230 1 0 GEAFRN CC(C)CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@@H](O)[C@@]21CO1 ZINC000014771148 571723393 /nfs/dbraw/zinc/72/33/93/571723393.db2.gz XIQPIDYOUNZVOS-NMLACTOBSA-N 0 0 380.437 2.091 1 0 endogenous,in-man GEAFRN CC(=O)Nc1cc(-c2cncc(N3CCOCC3)c2)nc(-n2nc(C)cc2C)n1 ZINC000042888456 581093604 /nfs/dbraw/zinc/09/36/04/581093604.db2.gz CPUAZCHEZPJRLH-UHFFFAOYSA-N 0 0 393.451 2.136 1 0 GEAFRN CC1(C)O[C@]23[C@H](O)[C@H]1[C@H](O)[C@H](OCc1ccccc1)[C@]2(C)CCC[C@]3(C)O ZINC000095485999 291113939 /nfs/dbraw/zinc/11/39/39/291113939.db2.gz RYQNPYYRVCATRG-DNNXKHSDSA-N 0 0 376.493 2.412 1 0 biogenic,in-vitro GEAFRN COc1ccc(C[C@@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)cc1OC ZINC000003589247 291115946 /nfs/dbraw/zinc/11/59/46/291115946.db2.gz YFVZKLQNMNKWSB-VFNWGFHPSA-N 0 0 388.416 2.107 1 0 biogenic,in-vitro GEAFRN C[C@@H]1CC[C@]2(O)[C@]3(C)CO[C@]4(OC(=O)c5ccccc5)[C@H](O)[C@]12CC(=O)[C@@]43C ZINC000058539536 291116360 /nfs/dbraw/zinc/11/63/60/291116360.db2.gz BRRTVYWNYBLCAX-GKRFIZMWSA-N 0 0 386.444 2.077 1 0 biogenic,in-vitro GEAFRN O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cccc(F)c12 ZINC000003591490 204013656 /nfs/dbraw/zinc/01/36/56/204013656.db2.gz XTGGYFJUBIZBKW-UHFFFAOYSA-N 0 0 379.391 2.474 1 0 GEAFRN O=C(Nc1cccc(F)c1)N1CC2(C1)CCN(C(=O)c1csnn1)CC2 ZINC000003956338 204022458 /nfs/dbraw/zinc/02/24/58/204022458.db2.gz ROGIHKKKQHKQBY-UHFFFAOYSA-N 0 0 375.429 2.447 1 0 GEAFRN CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1c[nH]c2ccccc21 ZINC000004729144 204068868 /nfs/dbraw/zinc/06/88/68/204068868.db2.gz HQBFXHCSFCYATJ-IKVWTGGYSA-N 0 0 387.432 2.334 1 0 GEAFRN Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C)c2)C1 ZINC000005005308 204101752 /nfs/dbraw/zinc/10/17/52/204101752.db2.gz QUQMWXRZMWVFLN-INIZCTEOSA-N 0 0 390.509 2.385 3 0 GEAFRN COC[C@@H]1O[C@@H](N2C(=O)NC(=O)[C@@H]3C=C4CCCCC4=C[C@@H]32)[C@@H](OC)[C@@H]1OC ZINC000005922722 204156758 /nfs/dbraw/zinc/15/67/58/204156758.db2.gz NCOAINMYTSTAHN-IYUJOENBSA-N 0 0 392.452 2.205 1 0 GEAFRN COc1ccc(CNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1 ZINC000006839711 204215553 /nfs/dbraw/zinc/21/55/53/204215553.db2.gz HGJDXOZGDYGHTR-UHFFFAOYSA-N 0 0 397.456 2.313 3 0 GEAFRN NC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1 ZINC000006859495 204216360 /nfs/dbraw/zinc/21/63/60/204216360.db2.gz ZCTZTDMYYSRCJZ-UHFFFAOYSA-N 0 0 385.898 2.011 3 0 GEAFRN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000006435895 204178732 /nfs/dbraw/zinc/17/87/32/204178732.db2.gz SJIAFGFEYJAHQX-VBQJREDUSA-N 0 0 398.500 2.401 1 0 GEAFRN Cc1c(N2C[C@@H]([NH3+])[C@@H](C3CC3)C2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12 ZINC000006520954 204183028 /nfs/dbraw/zinc/18/30/28/204183028.db2.gz AJMZGFPXKPITST-NVXWUHKLSA-N 0 0 385.439 2.496 1 0 GEAFRN COC(=O)CNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)c1ccccc1 ZINC000007992809 204257735 /nfs/dbraw/zinc/25/77/35/204257735.db2.gz OGKJGWHKQSARFQ-HXOBKFHXSA-N 0 0 392.455 2.358 1 0 GEAFRN CO[C@@]12COC(=O)[C@H]1[C@@H](c1ccc3c(c1)OCO3)c1cc3c(cc1O2)OCO3 ZINC000017249958 204611649 /nfs/dbraw/zinc/61/16/49/204611649.db2.gz LKMOYPCVIIXXNG-NLWGTHIKSA-N 0 0 384.340 2.184 1 0 GEAFRN CCOC(=O)CN(CC(F)(F)F)C1=C[C@@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1 ZINC000028821703 204881335 /nfs/dbraw/zinc/88/13/35/204881335.db2.gz KAMLTZGDMAYCDB-PWSUYJOCSA-N 0 0 398.303 2.471 1 0 GEAFRN O=C(NC1CCCCCC1)c1cc2cccnc2n(CCN2CCOCC2)c1=O ZINC000040401747 205063464 /nfs/dbraw/zinc/06/34/64/205063464.db2.gz UKRJUUUJFSJSEM-UHFFFAOYSA-N 0 0 398.507 2.181 1 0 GEAFRN COc1ccc(C2=NC3=C4C=C(Cl)C=C[C@@H]4OC(=O)[C@@H]3C(NC(C)=O)=N2)cc1 ZINC000045391984 205095852 /nfs/dbraw/zinc/09/58/52/205095852.db2.gz WRUOGFGOQNRTMP-HOTGVXAUSA-N 0 0 397.818 2.478 1 0 GEAFRN C[NH2+][C@H](C(=O)N[C@H](C(=O)N[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)C ZINC000040849106 205073912 /nfs/dbraw/zinc/07/39/12/205073912.db2.gz BWYHDYROWKXLCN-CBPRKPJGSA-N 0 0 397.560 2.323 1 0 GEAFRN O=C(CO)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)cc(F)c21 ZINC000049037162 205124923 /nfs/dbraw/zinc/12/49/23/205124923.db2.gz XEXJJOXMIXVJEI-ZDUSSCGKSA-N 0 0 395.427 2.326 1 0 GEAFRN O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2C[C@@H]1c1cncnc1 ZINC000049111540 205126415 /nfs/dbraw/zinc/12/64/15/205126415.db2.gz DHZZUOUZBFLGOY-MRXNPFEDSA-N 0 0 375.841 2.341 1 0 GEAFRN O=Cc1c(Cl)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12 ZINC000049792627 205130216 /nfs/dbraw/zinc/13/02/16/205130216.db2.gz QJLFDUROSXZMQK-BYNQJWBRSA-N 0 0 380.611 2.026 1 0 GEAFRN Cn1c2ccc(C3=C(c4ccc(S(C)(=O)=O)cc4)C(=O)OC3)cc2oc1=O ZINC000058582882 205176664 /nfs/dbraw/zinc/17/66/64/205176664.db2.gz ZZLHZSJAMJFZAV-UHFFFAOYSA-N 0 0 385.397 2.003 1 0 GEAFRN COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C ZINC000066258331 205240587 /nfs/dbraw/zinc/24/05/87/205240587.db2.gz SSGSSNSBQRSPTK-PMACEKPBSA-N 0 0 394.471 2.482 1 0 GEAFRN COc1cc(C(=O)c2cn(-c3ccc4c(c3)OCO4)nn2)cc(OC)c1OC ZINC000066259252 205241792 /nfs/dbraw/zinc/24/17/92/205241792.db2.gz PMVNPAKNTPUJSV-UHFFFAOYSA-N 0 0 383.360 2.253 1 0 GEAFRN O=S1(=O)CC[C@@H](Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)C1 ZINC000071334972 205284349 /nfs/dbraw/zinc/28/43/49/205284349.db2.gz ZQRQQGXMLHABMC-SECBINFHSA-N 0 0 381.364 2.022 1 0 GEAFRN CCOC(=O)c1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1 ZINC000084670325 205396840 /nfs/dbraw/zinc/39/68/40/205396840.db2.gz BTDCRIRAHNKHEP-UHFFFAOYSA-N 0 0 379.394 2.090 1 0 GEAFRN CCCCNS(=O)(=O)c1cccc(-c2ccc3nc(NC(C)=O)nn3c2)c1 ZINC000084732863 205398541 /nfs/dbraw/zinc/39/85/41/205398541.db2.gz JZPGQHIVOBRQCX-UHFFFAOYSA-N 0 0 387.465 2.433 1 0 GEAFRN COc1cc2[nH]cnc(=NNC(=S)NC(=O)c3ccccc3)c2cc1OC ZINC000084709215 205399302 /nfs/dbraw/zinc/39/93/02/205399302.db2.gz AEEQXIANYWLFMJ-UHFFFAOYSA-N 0 0 383.433 2.278 1 0 GEAFRN C[C@H]1CO[C@]2(C)Oc3c(c(O)c(C(N)=O)c4c3C[C@@H]3[C@@H](C)CO[C@]3(C)O4)C[C@H]12 ZINC000096901211 205575116 /nfs/dbraw/zinc/57/51/16/205575116.db2.gz HGKRRROATKYOHF-QQHFBSGMSA-N 0 0 389.448 2.358 1 0 GEAFRN O=C(Nc1ccc(F)cc1)NC1CCN(Cc2nnnn2Cc2ccco2)CC1 ZINC000001346106 220489990 /nfs/dbraw/zinc/48/99/90/220489990.db2.gz DPICCLBQOGNHAX-UHFFFAOYSA-N 0 0 399.430 2.240 3 0 GEAFRN Nc1ccccc1-c1nnc(C(=O)NCc2ccccc2N2CCOCC2)o1 ZINC000043012823 132415261 /nfs/dbraw/zinc/41/52/61/132415261.db2.gz NETWUXPBBNFJPR-UHFFFAOYSA-N 0 0 379.420 2.085 1 0 GEAFRN CCOc1ccccc1OC(=O)c1ccc2c(c1)S(=O)(=O)NCN2CC ZINC000169325223 136197129 /nfs/dbraw/zinc/19/71/29/136197129.db2.gz BSRKACUUCPGGTQ-UHFFFAOYSA-N 0 0 376.434 2.380 1 0 GEAFRN COc1cc([C@H]2Oc3c(OC)cc4c(c3O[C@H]2CO)OC(=O)CC4)ccc1O ZINC000095911217 291115975 /nfs/dbraw/zinc/11/59/75/291115975.db2.gz PVFWJJXEIREHOT-DOTOQJQBSA-N 0 0 388.372 2.134 1 0 biogenic,in-vitro GEAFRN Cc1ccc(-c2nnn(CC(=O)Nc3ccccc3N3CCOCC3)n2)cc1 ZINC000000932050 206334722 /nfs/dbraw/zinc/33/47/22/206334722.db2.gz VBWXASODMWCOJG-UHFFFAOYSA-N 0 0 378.436 2.124 3 0 GEAFRN COC(=O)[C@@H]1CCC(=O)N1C(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 ZINC000001645079 206388209 /nfs/dbraw/zinc/38/82/09/206388209.db2.gz PXLSWHBCHOHGNX-AWEZNQCLSA-N 0 0 397.383 2.397 1 0 GEAFRN CCN(CC)S(=O)(=O)N1CCC(C(=O)N[C@H]2CCCc3ccccc32)CC1 ZINC000004142226 206503731 /nfs/dbraw/zinc/50/37/31/206503731.db2.gz KAVRAJNLYAUVDZ-IBGZPJMESA-N 0 0 393.553 2.479 3 0 GEAFRN CCCNC(=O)N1CCCN(S(=O)(=O)c2ccc3c(ccn3CC)c2)CC1 ZINC000008609378 206757542 /nfs/dbraw/zinc/75/75/42/206757542.db2.gz ZTGYMDRUWGQMJA-UHFFFAOYSA-N 0 0 392.525 2.477 1 0 GEAFRN O=C([O-])c1cn(C2CC2)c2c(Cl)c(N3C[C@@H]4C[C@H]3C[NH2+]4)c(F)cc2c1=O ZINC000013650290 206987033 /nfs/dbraw/zinc/98/70/33/206987033.db2.gz PHKTXJWTFNLRGU-WPRPVWTQSA-N 0 0 377.803 2.378 1 0 GEAFRN COc1cccnc1-n1ccnc1[S@](=O)Cc1ccccc1N1CCOCC1 ZINC000013746310 206998187 /nfs/dbraw/zinc/99/81/87/206998187.db2.gz XVTUCURXKWATAK-NDEPHWFRSA-N 0 0 398.488 2.420 1 0 GEAFRN CC(=O)O[C@H]1C=C[C@@H](O)[C@@H]2[C@@H]1[C@@H](O)C=CC21Oc2cccc3cccc(c32)O1 ZINC000014958790 207035755 /nfs/dbraw/zinc/03/57/55/207035755.db2.gz FRGSTJNRJXFGJS-NUJXGAOPSA-N 0 0 380.396 2.333 1 0 GEAFRN COc1ccc(C(=O)Nc2ccnn2C2CCN(C(=O)[C@@H]3CCOC3)CC2)cc1 ZINC000015070417 207044413 /nfs/dbraw/zinc/04/44/13/207044413.db2.gz QNWOYGNLPATUDL-MRXNPFEDSA-N 0 0 398.463 2.344 3 0 GEAFRN Cc1ncc2c(c1-c1noc([C@H]3CCCN3C)n1)CCN(C(=O)c1c[nH]cn1)C2 ZINC000019792515 207160384 /nfs/dbraw/zinc/16/03/84/207160384.db2.gz DUVQLPRXWHKKQV-MRXNPFEDSA-N 0 0 393.451 2.128 1 0 GEAFRN CN1C(=O)c2ccccc2[C@H](C(=O)NCCN2CCOCC2)[C@@H]1c1cccs1 ZINC000020115969 207178976 /nfs/dbraw/zinc/17/89/76/207178976.db2.gz KFBICLAPAOMJAY-OALUTQOASA-N 0 0 399.516 2.107 1 0 GEAFRN NC(=O)[C@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)Nc1ccccc1 ZINC000026968632 207321155 /nfs/dbraw/zinc/32/11/55/207321155.db2.gz SZTPYZAXKRQVAC-LJQANCHMSA-N 0 0 375.432 2.376 1 0 GEAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C[C@H](C)O)CC3)c(F)c2)C(=O)O1 ZINC000026293318 207312038 /nfs/dbraw/zinc/31/20/38/207312038.db2.gz WUYCZUNBQGMRAL-GUYCJALGSA-N 0 0 391.443 2.194 1 0 GEAFRN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[C@@H]([C@@H](C)[NH2+]C)C3)c(OC)c21 ZINC000028002079 207333868 /nfs/dbraw/zinc/33/38/68/207333868.db2.gz ZVNHDSDGQFFAIC-VXGBXAGGSA-N 0 0 391.443 2.302 1 0 GEAFRN CN(C)S(=O)(=O)c1ccc(-c2cc(-c3ccncc3)cc(C(N)=O)c2O)cc1 ZINC000028703846 207346386 /nfs/dbraw/zinc/34/63/86/207346386.db2.gz LJXXHNWVEAZKJI-UHFFFAOYSA-N 0 0 397.456 2.470 1 0 GEAFRN O=C(NC1CCN(CCF)CC1)c1ccc(I)cc1 ZINC000028702591 207346559 /nfs/dbraw/zinc/34/65/59/207346559.db2.gz SWVXOPWSGGQROR-UHFFFAOYSA-N 0 0 376.213 2.455 1 0 GEAFRN O=C([O-])C[C@@H](NC(=O)CCC(=O)Nc1ccc2c(c1)C[NH2+]C2)c1ccccc1 ZINC000028383892 207341126 /nfs/dbraw/zinc/34/11/26/207341126.db2.gz DBOQCKFLGLRZBD-GOSISDBHSA-N 0 0 381.432 2.341 1 0 GEAFRN CC(=O)N1CC[C@@H]2c3c(nc(-c4ccc5c(c4)OCCO5)[nH]c3=O)S[C@@H]2C1 ZINC000028524427 207343341 /nfs/dbraw/zinc/34/33/41/207343341.db2.gz KMFHEPNXBGOZDT-SWLSCSKDSA-N 0 0 385.445 2.018 1 0 GEAFRN CC(=O)N(C(C)=O)c1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1 ZINC000028526598 207343554 /nfs/dbraw/zinc/34/35/54/207343554.db2.gz UINJTCGTOJIYTL-UHFFFAOYSA-N 0 0 392.415 2.473 1 0 GEAFRN C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2ncccc12 ZINC000028826928 207350125 /nfs/dbraw/zinc/35/01/25/207350125.db2.gz ICLFAMDXSMSQGX-AWEZNQCLSA-N 0 0 384.461 2.098 1 0 GEAFRN CS(=O)(=O)CCN1C(=O)c2ccccc2[C@H](CC(=O)c2ccccc2)C1=O ZINC000029348197 207361002 /nfs/dbraw/zinc/36/10/02/207361002.db2.gz DCQSNQVLDCGJBS-KRWDZBQOSA-N 0 0 385.441 2.070 1 0 GEAFRN CC(C)Cn1cc([C@]2(c3cccc(-c4cncnc4)c3)NC(=N)N(C)C2=O)cn1 ZINC000034803422 207475629 /nfs/dbraw/zinc/47/56/29/207475629.db2.gz GJCACXYIYRCVKX-NRFANRHFSA-N 0 0 389.463 2.026 1 0 GEAFRN O=C1[C@@H]2C=C(I)[C@@H](C[C@@H]2OCCCCCCO)[C@]12CO2 ZINC000040899281 207613100 /nfs/dbraw/zinc/61/31/00/207613100.db2.gz QFMSBBZGQQICDX-UQFNBPPOSA-N 0 0 392.233 2.231 1 0 GEAFRN COc1ccc(C2=NC3=C4C=C(Cl)C=C[C@H]4OC(=O)[C@@H]3C(NC(C)=O)=N2)cc1 ZINC000045391987 207658866 /nfs/dbraw/zinc/65/88/66/207658866.db2.gz WRUOGFGOQNRTMP-CVEARBPZSA-N 0 0 397.818 2.478 1 0 GEAFRN Cn1c(SCCc2cccc(C(F)(F)F)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000095561971 208233143 /nfs/dbraw/zinc/23/31/43/208233143.db2.gz RUHCAPWIMWHPCB-UHFFFAOYSA-N 0 0 398.410 2.324 1 0 GEAFRN CC[C@@]1(C)NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2NC1=O ZINC000096258739 208295129 /nfs/dbraw/zinc/29/51/29/208295129.db2.gz NQSMOCNVMGUHFS-LJQANCHMSA-N 0 0 387.461 2.362 1 0 GEAFRN CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2NC1=O ZINC000096258740 208296691 /nfs/dbraw/zinc/29/66/91/208296691.db2.gz NQSMOCNVMGUHFS-IBGZPJMESA-N 0 0 387.461 2.362 1 0 GEAFRN CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)NC3CCCCC3)ccc2NC1=O ZINC000096269452 208301399 /nfs/dbraw/zinc/30/13/99/208301399.db2.gz AJLIDRVNLOVCQU-SFHVURJKSA-N 0 0 379.482 2.148 1 0 GEAFRN CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@@H]1[C@@H]2COC[C@H]1C[C@H](C(N)=O)C2 ZINC000101095665 208387301 /nfs/dbraw/zinc/38/73/01/208387301.db2.gz RHXKGFMFYVEJCA-WTHWONHRSA-N 0 0 380.872 2.140 1 0 GEAFRN CCO[C@@H]1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@]1(C)OCC ZINC000103184800 208417477 /nfs/dbraw/zinc/41/74/77/208417477.db2.gz SAGYHGVAVOEZDM-WBVHZDCISA-N 0 0 382.848 2.470 1 0 GEAFRN CCNC(=O)Nc1ccc(-c2nc3ncn(C)c3c(N3CCOCC3)n2)cc1 ZINC000096283259 136186009 /nfs/dbraw/zinc/18/60/09/136186009.db2.gz BMYYRZJOFRYFQF-UHFFFAOYSA-N 0 0 381.440 2.008 1 0 GEAFRN O=C(c1ccc(F)cc1)N1CCN(c2nn3cnnc3c3ccccc32)CC1 ZINC000169312432 136197090 /nfs/dbraw/zinc/19/70/90/136197090.db2.gz HTEPOWJZEFDKJU-UHFFFAOYSA-N 0 0 376.395 2.379 1 0 GEAFRN C[C@]12CC[C@@H]3[C@H](C(=O)C=C4C[C@@H](OS(N)(=O)=O)CC[C@@]43C)[C@@H]1CCC2=O ZINC000027633617 581091257 /nfs/dbraw/zinc/09/12/57/581091257.db2.gz NLZQPPGKBLUUGV-KSMUWFOTSA-N 0 0 381.494 2.286 1 0 GEAFRN C/C=C(/C)C(=O)O[C@@H](C1=C(C)[C@@H](O)OC1=O)[C@]1(C)[C@H]2CC[C@H](O[C@@H]2OC)[C@H]1C ZINC000014693989 571720959 /nfs/dbraw/zinc/72/09/59/571720959.db2.gz YEMKZDPASIYASW-POEZBDRXSA-N 0 0 394.464 2.480 1 0 endogenous,in-man GEAFRN COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc3c(c2)OCO3)cc2c1OCO2 ZINC000013480444 291115945 /nfs/dbraw/zinc/11/59/45/291115945.db2.gz IUWDYVPWRWCWQD-HZPDHXFCSA-N 0 0 388.416 2.155 1 0 biogenic,in-vitro GEAFRN O=C(NCCc1ccccc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000001379236 206377207 /nfs/dbraw/zinc/37/72/07/206377207.db2.gz LAHKOXXYIILABS-GOSISDBHSA-N 0 0 376.453 2.338 3 0 GEAFRN CCNc1n[nH]c2c1CCCc1cc(N3C[C@H](CNC(C)=O)OC3=O)ccc1-2 ZINC000011524618 206825935 /nfs/dbraw/zinc/82/59/35/206825935.db2.gz YXAKAGKGAACTEP-HNNXBMFYSA-N 0 0 383.452 2.459 1 0 GEAFRN COC(=O)[C@H](CCSC)NS(=O)(=O)c1ccccc1Br ZINC000013830045 207001600 /nfs/dbraw/zinc/00/16/00/207001600.db2.gz CNEZKTCJYWMJJB-JTQLQIEISA-N 0 0 382.301 2.022 3 0 GEAFRN CSc1c(C(=O)c2nc(C(=O)[O-])cc3c4cc(O)ccc4[nH]c32)[n+](C)cn1C ZINC000015147749 207048468 /nfs/dbraw/zinc/04/84/68/207048468.db2.gz VHOWJGBDMHYBED-UHFFFAOYSA-O 0 0 397.436 2.236 1 0 GEAFRN Cc1cc(=O)n2nc(N3CCC[C@@H](C(=O)N[C@H]4CCCC[C@H]4C)C3)sc2n1 ZINC000015943638 207068682 /nfs/dbraw/zinc/06/86/82/207068682.db2.gz AZWJXIVYDKJMKF-YUELXQCFSA-N 0 0 389.525 2.371 1 0 GEAFRN COc1cc([C@H]2c3cc4c(cc3O[C@@H](NN)[C@@H]2C)OCO4)cc(OC)c1OC ZINC000019172977 207106212 /nfs/dbraw/zinc/10/62/12/207106212.db2.gz HUJNELKPXBNWGW-FDEBGQKISA-N 0 0 388.420 2.391 1 0 GEAFRN COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)cc(OC)c1 ZINC000020510428 207198683 /nfs/dbraw/zinc/19/86/83/207198683.db2.gz HGANXDAHTXBUHC-UHFFFAOYSA-N 0 0 379.438 2.069 1 0 GEAFRN O=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)N1CCCc2ccccc21 ZINC000021871414 207240152 /nfs/dbraw/zinc/24/01/52/207240152.db2.gz MRMLASYCQABTKG-UHFFFAOYSA-N 0 0 377.448 2.299 1 0 GEAFRN CCCC(=O)NC(C(=O)OCC)(C(=O)OCC)[C@@H](C)C(=O)c1ccccc1 ZINC000026660001 207317165 /nfs/dbraw/zinc/31/71/65/207317165.db2.gz IBOIPPRGPSLONZ-AWEZNQCLSA-N 0 0 377.437 2.287 1 0 GEAFRN CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)NCc1nnco1 ZINC000026570045 207315914 /nfs/dbraw/zinc/31/59/14/207315914.db2.gz KGCYAEOQGQEQOT-ZDUSSCGKSA-N 0 0 382.461 2.221 1 0 GEAFRN CC(=O)Oc1c2c(c(OC(C)=O)c(C)c1C)[C@@H](OC(C)=O)O[C@@H]2OC(C)=O ZINC000027712407 207330519 /nfs/dbraw/zinc/33/05/19/207330519.db2.gz URISUIIXCQACQI-ROUUACIJSA-N 0 0 380.349 2.308 1 0 GEAFRN CC(=O)NCCCN1CCn2cc(C(=O)O[C@@H](C)C(C)(C)C)c(C)c2C1=O ZINC000028571135 207344618 /nfs/dbraw/zinc/34/46/18/207344618.db2.gz VLNWRTWZCHZUPM-AWEZNQCLSA-N 0 0 377.485 2.370 1 0 GEAFRN COc1c(N2CC[C@@H]([C@H](C)[NH3+])C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000028703383 207347115 /nfs/dbraw/zinc/34/71/15/207347115.db2.gz IUKZNPAZKOFPNP-WDEREUQCSA-N 0 0 389.427 2.356 1 0 GEAFRN O=c1[nH]c2cscc2c(=O)n1CCN1CCN(c2ccc(Cl)cc2)CC1 ZINC000029471578 207362923 /nfs/dbraw/zinc/36/29/23/207362923.db2.gz SANZDBRFSLRMNI-UHFFFAOYSA-N 0 0 390.896 2.227 1 0 GEAFRN CC(C)=C[C@@H](O)[C@@H]([C@@H](O)CCC1(C)OCCO1)S(=O)(=O)c1ccccc1 ZINC000031900667 207389519 /nfs/dbraw/zinc/38/95/19/207389519.db2.gz RDJDOTSCUNITOZ-RCCFBDPRSA-N 0 0 384.494 2.060 1 0 GEAFRN [NH3+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn([C@H]4C[C@H]4F)c3c2Cl)C1 ZINC000058511443 207778742 /nfs/dbraw/zinc/77/87/42/207778742.db2.gz RHXWDMANWNEVNN-KOLSJAJHSA-N 0 0 383.782 2.313 1 0 GEAFRN COc1cc(Cc2nnc(NC(C)(C)C)o2)c(S(=O)(=O)N(C)C)cc1OC ZINC000082156503 208082279 /nfs/dbraw/zinc/08/22/79/208082279.db2.gz ABYHUAKUADYSLB-UHFFFAOYSA-N 0 0 398.485 2.138 1 0 GEAFRN COc1cc(-c2cn([C@H]3C(=O)N[C@H]4CC[C@@H]3C4)nn2)ccc1-n1cnc(C)c1 ZINC000084596718 208094082 /nfs/dbraw/zinc/09/40/82/208094082.db2.gz XFUQJGQSRHSODW-ZRGWGRIASA-N 0 0 378.436 2.287 1 0 GEAFRN COc1ccccc1CN1Cc2cc(OC)c(OS(N)(=O)=O)cc2C[C@@H]1C ZINC000084726543 208098122 /nfs/dbraw/zinc/09/81/22/208098122.db2.gz FPCJLRWQQOFPIG-ZDUSSCGKSA-N 0 0 392.477 2.233 1 0 GEAFRN CC(=O)N1CCN(C(=O)C[S@](=O)C2c3ccccc3-c3ccccc32)CC1 ZINC000084757566 208098256 /nfs/dbraw/zinc/09/82/56/208098256.db2.gz NSGTXPDWQWRIGW-HHHXNRCGSA-N 0 0 382.485 2.196 1 0 GEAFRN Cc1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c21 ZINC000095594871 208236055 /nfs/dbraw/zinc/23/60/55/208236055.db2.gz FNXLFBXRGZOURC-UHFFFAOYSA-N 0 0 376.416 2.039 1 0 GEAFRN CC(=O)N1CCN(C(=O)Cn2c(=N)scc2-c2ccc(Cl)cc2)CC1 ZINC000101703884 208395646 /nfs/dbraw/zinc/39/56/46/208395646.db2.gz PIDHTUREIXPEFO-UHFFFAOYSA-N 0 0 378.885 2.040 1 0 GEAFRN CN(C)c1ccc(-c2cn3c(nc4c(ncn4[C@H]4C=C[C@@H](CO)C4)c3=O)[nH]2)cc1 ZINC000101882678 208397308 /nfs/dbraw/zinc/39/73/08/208397308.db2.gz UGOAUWFZRPNVCG-CJNGLKHVSA-N 0 0 390.447 2.215 1 0 GEAFRN COC(=O)c1ccc2nc(SC)c(S(=O)(=O)c3ccccc3)c(=N)n2c1 ZINC000103270610 208423260 /nfs/dbraw/zinc/42/32/60/208423260.db2.gz NFPYIOCQSPXFEB-UHFFFAOYSA-N 0 0 389.458 2.155 1 0 GEAFRN CNc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2 ZINC000169329960 208731618 /nfs/dbraw/zinc/73/16/18/208731618.db2.gz TXPDTPCVPUCNLG-OAHLLOKOSA-N 0 0 379.823 2.112 1 0 GEAFRN COC(=O)c1sccc1S(=O)(=O)N1c2cc(F)ccc2NC(=O)[C@H]1C ZINC000040953269 132409996 /nfs/dbraw/zinc/40/99/96/132409996.db2.gz LWBHEWUBSURLSU-MRVPVSSYSA-N 0 0 384.410 2.210 1 0 GEAFRN Cc1ccc(C)c(N2CCN([C@H]3c4nnnn4-c4ccccc4NC3=O)CC2)c1 ZINC000095570977 136182199 /nfs/dbraw/zinc/18/21/99/136182199.db2.gz ACRCQSAOMOGZDE-IBGZPJMESA-N 0 0 389.463 2.095 3 0 GEAFRN CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C(=O)N1 ZINC000103292257 136191225 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211174835 /nfs/dbraw/zinc/17/48/35/211174835.db2.gz GCOLZQGPSIYWDG-SFHVURJKSA-N 0 0 382.468 2.407 1 0 GEAFRN COc1ccc2nccc([C@H](c3nnnn3C(C)(C)C)N3CCN(C)CC3)c2c1 ZINC000084733092 211174860 /nfs/dbraw/zinc/17/48/60/211174860.db2.gz BYLGZIMWJBQUKH-LJQANCHMSA-N 0 0 395.511 2.322 1 0 GEAFRN COCCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1coc2ccc(C)cc2c1=O ZINC000071342026 211047281 /nfs/dbraw/zinc/04/72/81/211047281.db2.gz SSOOCDMKAYHDLE-MRXNPFEDSA-N 0 0 388.445 2.084 1 0 GEAFRN CCOC(=O)c1oc2ccc(OC(C)=O)c(CNC(C)=O)c2c1NC(C)=O ZINC000071296339 211043764 /nfs/dbraw/zinc/04/37/64/211043764.db2.gz FZYOBJLOJOGWPL-UHFFFAOYSA-N 0 0 376.365 2.129 1 0 GEAFRN COc1ccc([C@H]2CC(c3ccc(S(C)(=O)=O)cc3)=NN2C(N)=S)cc1 ZINC000066252539 211002968 /nfs/dbraw/zinc/00/29/68/211002968.db2.gz JEVIIJRBHPCESW-QGZVFWFLSA-N 0 0 389.502 2.493 1 0 GEAFRN C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn([C@H]4C[C@@H]4F)c3c2F)CC[NH2+]1 ZINC000027096072 210509368 /nfs/dbraw/zinc/50/93/68/210509368.db2.gz ZKANFWGDCSTQRW-WLTAIBSBSA-N 0 0 381.354 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397.504 2.424 1 0 GEAFRN Cc1ccc(N2CCN(CCNC(=O)c3cnc4ccccc4n3)CC2)cc1 ZINC000140293600 136193089 /nfs/dbraw/zinc/19/30/89/136193089.db2.gz HKRRXXVVKCZIRC-UHFFFAOYSA-N 0 0 375.476 2.490 1 0 GEAFRN COCCn1cc(-c2c(C(F)(F)F)nc3c(N4CCOCC4)nccn32)cn1 ZINC000169333446 136197221 /nfs/dbraw/zinc/19/72/21/136197221.db2.gz MSSQPCDVJOLFKO-UHFFFAOYSA-N 0 0 396.373 2.095 1 0 GEAFRN O=C([O-])CCCN1Cc2ccc(NC(=O)c3ccc4c(c3)C[NH2+]CC4)cc2C1=O ZINC000072105142 222205806 /nfs/dbraw/zinc/20/58/06/222205806.db2.gz AUYINRKEPFMZCG-UHFFFAOYSA-N 0 0 393.443 2.405 1 0 GEAFRN C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cccc(C)n3)CC2)cc1 ZINC000084731050 534493393 /nfs/dbraw/zinc/49/33/93/534493393.db2.gz KFEJNIOLFTZKGK-UHFFFAOYSA-N 0 0 386.477 2.025 1 0 GEAFRN CCOC(=O)C1=C(C(=O)OCC)N(c2ccccn2)CN(c2ccccn2)C1 ZINC000096927608 535590241 /nfs/dbraw/zinc/59/02/41/535590241.db2.gz DGIDXGRAKRFOKA-UHFFFAOYSA-N 0 0 382.420 2.141 1 0 GEAFRN COC(=O)[C@@H]1C[C@H](O)C[C@@H]2[C@@H]1C(=O)C[C@@H]1C(=O)O[C@@H](c3ccoc3)C[C@]21C ZINC000230087349 574420354 /nfs/dbraw/zinc/42/03/54/574420354.db2.gz LPHWMSVPEOJPHG-HEJOAOGCSA-N 0 0 376.405 2.039 1 0 endogenous,in-man GEAFRN COC1CN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)C1 ZINC000045496651 581093610 /nfs/dbraw/zinc/09/36/10/581093610.db2.gz UHHRYINUVNKFTA-UHFFFAOYSA-N 0 0 393.451 2.135 1 0 GEAFRN CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(OCC)cc1 ZINC000001197483 212228512 /nfs/dbraw/zinc/22/85/12/212228512.db2.gz SYMQGPSLVUNGPV-IIMDRIAPSA-N 0 0 392.448 2.251 1 0 GEAFRN O=C(/C=C/c1ccccc1)O[C@H](c1ccccc1)[C@@H](O)[C@@H]1OC(=O)C=C[C@@H]1O ZINC000006095580 212148477 /nfs/dbraw/zinc/14/84/77/212148477.db2.gz HCJURVKKVSCZRL-VTWBULIDSA-N 0 0 380.396 2.188 1 0 biogenic,in-vitro GEAFRN COc1ccc(CCNC(=O)c2noc3ncnc(N4CCCC4)c23)cc1OC ZINC000009687995 221089859 /nfs/dbraw/zinc/08/98/59/221089859.db2.gz HLAJFPGVAUKPSH-UHFFFAOYSA-N 0 0 397.435 2.208 1 0 GEAFRN COc1ccc(C(=O)NCCN2Cc3cc(C)ccc3O[C@H](C)C2)c(OC)n1 ZINC000012047471 221144898 /nfs/dbraw/zinc/14/48/98/221144898.db2.gz PLCPPCFDVSOWKS-OAHLLOKOSA-N 0 0 385.464 2.420 1 0 GEAFRN O=C(NCc1ccco1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000013116836 221261622 /nfs/dbraw/zinc/26/16/22/221261622.db2.gz VWNCTUPXYXYUEH-PPLKHSGQSA-N 0 0 390.439 2.314 1 0 GEAFRN NC(=[NH2+])NCCC(=O)Nc1cccc(S[C@@H](CC(=O)[O-])c2cccnc2)c1 ZINC000013589298 221275898 /nfs/dbraw/zinc/27/58/98/221275898.db2.gz POFWLRJEVCMUNG-HNNXBMFYSA-N 0 0 387.465 2.201 1 0 GEAFRN Oc1cc2c(cc1F)[C@H](O)[C@H](N1CCC(O)(c3ccc(F)cc3)CC1)CO2 ZINC000013779268 221288275 /nfs/dbraw/zinc/28/82/75/221288275.db2.gz YSCGCOIEFKMGTK-APWZRJJASA-N 0 0 377.387 2.448 1 0 GEAFRN CN1CCN(C2=Nc3ccccc3Oc3ccc(OS(C)(=O)=O)cc32)CC1 ZINC000013798272 221289020 /nfs/dbraw/zinc/28/90/20/221289020.db2.gz LUZGPEPGAGXEQF-UHFFFAOYSA-N 0 0 387.461 2.456 1 0 GEAFRN Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1CC(=O)[O-] ZINC000013802618 221289102 /nfs/dbraw/zinc/28/91/02/221289102.db2.gz QCIVCYVDUSZRHX-PXNSSMCTSA-N 0 0 382.460 2.307 1 0 GEAFRN O=C(Nc1ccccc1)[C@@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23 ZINC000013739776 221287452 /nfs/dbraw/zinc/28/74/52/221287452.db2.gz RIGJBTNFORAXLC-ZDUSSCGKSA-N 0 0 386.205 2.188 1 0 GEAFRN NS(=O)(=O)c1ccc(CCNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 ZINC000013835313 221291588 /nfs/dbraw/zinc/29/15/88/221291588.db2.gz KLJKFADUFRSXHN-UHFFFAOYSA-N 0 0 394.321 2.002 1 0 GEAFRN COc1ccc2c(c1)[C@@H]1C[C@@](C)(NC(=O)[C@@H]1S(=O)(=O)c1ccc(F)cc1)O2 ZINC000013878691 221293552 /nfs/dbraw/zinc/29/35/52/221293552.db2.gz GJKPWCBSLUIPLX-WDYCEAGBSA-N 0 0 391.420 2.389 1 0 GEAFRN COc1ccc(C(=O)Nc2ccnn2C2CCN(C(=O)[C@H]3CCOC3)CC2)cc1 ZINC000015070419 221329250 /nfs/dbraw/zinc/32/92/50/221329250.db2.gz QNWOYGNLPATUDL-INIZCTEOSA-N 0 0 398.463 2.344 3 0 GEAFRN CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1 ZINC000015791526 221345521 /nfs/dbraw/zinc/34/55/21/221345521.db2.gz FHMSVWIMVUGZCW-LBTNJELSSA-N 0 0 395.525 2.206 1 0 GEAFRN COc1cc2c(c(O)c1OC)[C@H](O)[C@@H]1CCC(=O)N1[C@H]2c1ccc2c(c1)OCO2 ZINC000017257217 221382350 /nfs/dbraw/zinc/38/23/50/221382350.db2.gz LBMHTQBMZVLESM-YXKWSERDSA-N 0 0 399.399 2.266 1 0 GEAFRN CO[C@]12COC(=O)[C@@H]1[C@@H](c1ccc3c(c1)OCO3)c1cc3c(cc1O2)OCO3 ZINC000017249954 221382398 /nfs/dbraw/zinc/38/23/98/221382398.db2.gz LKMOYPCVIIXXNG-BJLQDIEVSA-N 0 0 384.340 2.184 1 0 GEAFRN C[C@@H]1[NH2+]CCn2cc(-c3nc4c(cc3F)C(=O)[C@H](C(=O)[O-])CN4C3CC3)cc21 ZINC000045290128 132422694 /nfs/dbraw/zinc/42/26/94/132422694.db2.gz KDMBUIROFLUEEN-IINYFYTJSA-N 0 0 384.411 2.219 1 0 GEAFRN O=c1cc(N2CCc3c2nc(N2CCOCC2)nc3-c2cccc(O)c2)cc[nH]1 ZINC000095595610 136182447 /nfs/dbraw/zinc/18/24/47/136182447.db2.gz MPGSAKLNSHVDOJ-UHFFFAOYSA-N 0 0 391.431 2.068 1 0 GEAFRN Nc1nc(=S)[nH]c(N)c1[C@@H](CC(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000053119652 222007503 /nfs/dbraw/zinc/00/75/03/222007503.db2.gz IORCRDZGUGNKNG-CQSZACIVSA-N 0 0 378.457 2.388 1 0 GEAFRN Nc1nc(=S)[nH]c(N)c1[C@H](CC(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000053119650 222007809 /nfs/dbraw/zinc/00/78/09/222007809.db2.gz IORCRDZGUGNKNG-AWEZNQCLSA-N 0 0 378.457 2.388 1 0 GEAFRN COP(=O)(C/C=C\Cn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O)OC ZINC000066103319 222138084 /nfs/dbraw/zinc/13/80/84/222138084.db2.gz NOKRJMPYAAYSMC-FPLPWBNLSA-N 0 0 392.348 2.049 1 0 GEAFRN Cn1cncc1N1C[C@@H](C(=O)NCc2ccc(Cl)cc2Cl)N(C)C1=O ZINC000095565233 222356737 /nfs/dbraw/zinc/35/67/37/222356737.db2.gz DPIUZNNLHTZNPD-ZDUSSCGKSA-N 0 0 382.251 2.284 1 0 GEAFRN COc1ccc(/C=c2/s/c(=C/C(=O)c3ccc(C)cc3)[nH]c2=O)c(OC)c1 ZINC000100512877 222459339 /nfs/dbraw/zinc/45/93/39/222459339.db2.gz IYFCEXUDZMHBDM-FIOGTWENSA-N 0 0 381.453 2.254 1 0 GEAFRN CCOC(=O)C[C@@H](Nc1ccccc1O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC ZINC000103295176 222495545 /nfs/dbraw/zinc/49/55/45/222495545.db2.gz ZAAUAFDRQWJKOI-SOGIYBJLSA-N 0 0 381.425 2.017 1 0 GEAFRN COc1cc(O)cc([C@@H](O)[C@@H]2CO[C@@H](c3ccc(O)c(OC)c3)[C@@H]2CO)c1 ZINC000014435949 291115957 /nfs/dbraw/zinc/11/59/57/291115957.db2.gz PMLAAAIZDRPWMW-SMOSDQRPSA-N 0 0 376.405 2.145 1 0 biogenic,in-vitro GEAFRN 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GEAFRN CO[C@H]1O[C@@H](C)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H]2OC(C)(C)O[C@H]21 ZINC000017220516 221380599 /nfs/dbraw/zinc/38/05/99/221380599.db2.gz YFKJKRUBPJRRGY-LRPJSKTQSA-N 0 0 392.663 2.363 1 0 GEAFRN C[C@H]1C[C@@]2(S(=O)(=O)c3ccccc3)ON1C[C@@H]2S(=O)(=O)c1ccccc1 ZINC000017189993 221380643 /nfs/dbraw/zinc/38/06/43/221380643.db2.gz FKVMUDUSITZBLP-WBAXXEDZSA-N 0 0 393.486 2.039 1 0 GEAFRN CC[C@H]1Nc2ncnc(N3CCOCC3)c2N(Cc2ccc(OC)cc2)C1=O ZINC000061959731 136156201 /nfs/dbraw/zinc/15/62/01/136156201.db2.gz YOLQUTFASGKXBO-MRXNPFEDSA-N 0 0 383.452 2.059 3 0 GEAFRN O=c1cc(N2CCOCC2)nc(Cc2nc3c(cccc3Br)o2)[nH]1 ZINC000084758373 136175252 /nfs/dbraw/zinc/17/52/52/136175252.db2.gz IFSSAUGSPHWEQC-UHFFFAOYSA-N 0 0 391.225 2.101 1 0 GEAFRN COC(=O)C[C@@H](CO)CC[C@]1(C)[C@H]2CCC=C3C(=O)OC[C@]32CC(=O)[C@H]1C ZINC000038209148 221877663 /nfs/dbraw/zinc/87/76/63/221877663.db2.gz LOJULOSPWTXYPL-YRLOBWMVSA-N 0 0 378.465 2.433 1 0 GEAFRN Cn1cc(Br)c(C(=O)N2CCN(CCc3cccc(F)c3)CC2)n1 ZINC000058548558 222053954 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380.400 2.167 1 0 GEAFRN C=Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 ZINC000072178255 222216667 /nfs/dbraw/zinc/21/66/67/222216667.db2.gz YMMIWXZJAOYEHL-ADAARDCZSA-N 0 0 390.863 2.089 1 0 GEAFRN Nc1cccn2cc(C(=O)N3CCN(CCc4ccc(F)cc4F)CC3)nc12 ZINC000073297251 222270067 /nfs/dbraw/zinc/27/00/67/222270067.db2.gz GQEUCGCMSVRXSX-UHFFFAOYSA-N 0 0 385.418 2.195 1 0 GEAFRN CC(C)c1ccc([S@]2=NS(=O)(=O)c3cc(S(N)(=O)=O)ccc32)cc1 ZINC000073389671 222270927 /nfs/dbraw/zinc/27/09/27/222270927.db2.gz QOGSHIYDRIMKFH-QFIPXVFZSA-N 0 0 384.504 2.380 1 0 GEAFRN Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@@H]3[C@H]4C=C[C@H](C4)[C@@H]3C(N)=O)n2)cn1 ZINC000084688249 222320168 /nfs/dbraw/zinc/32/01/68/222320168.db2.gz ZRQVUHCWSMAPRC-FIDNZITISA-N 0 0 393.373 2.060 1 0 GEAFRN Cn1c(CSc2cccc(Br)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000084732154 222320680 /nfs/dbraw/zinc/32/06/80/222320680.db2.gz IDHVADDUKGCQIO-UHFFFAOYSA-N 0 0 395.282 2.026 1 0 GEAFRN COc1ccc(Nc2ncc(-c3cnn(C)c3)cc2-c2nc(C)nc(N)n2)cn1 ZINC000095552542 222355311 /nfs/dbraw/zinc/35/53/11/222355311.db2.gz KRSNHRXVUCZIHY-UHFFFAOYSA-N 0 0 389.423 2.372 1 0 GEAFRN O=C(C1=NO[C@]2(C1)c1ccccc1N(Cc1ccccc1)C2=O)N1CCOCC1 ZINC000095605663 222359259 /nfs/dbraw/zinc/35/92/59/222359259.db2.gz WTDGKJINHNNHGQ-JOCHJYFZSA-N 0 0 391.427 2.064 3 0 GEAFRN Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C2(C)CC2)n1 ZINC000096272371 222407770 /nfs/dbraw/zinc/40/77/70/222407770.db2.gz URGNTPNJBQTGQN-LBPRGKRZSA-N 0 0 386.481 2.442 1 0 GEAFRN [NH3+][C@@H](CCC(=O)n1c(=O)c2ccccc2nc1-c1cc(F)ccc1F)C(=O)[O-] ZINC000103194734 222491126 /nfs/dbraw/zinc/49/11/26/222491126.db2.gz RFMPQLKANHXCIB-AWEZNQCLSA-N 0 0 387.342 2.174 1 0 GEAFRN COc1cc(O)c([C@H]2Oc3cc(OC)c(OC)c(O)c3C(=O)[C@@H]2OC)cc1O ZINC000069482092 291115950 /nfs/dbraw/zinc/11/59/50/291115950.db2.gz NHPWTKFADZKYEO-MJGOQNOKSA-N 0 0 392.360 2.161 1 0 biogenic,in-vitro GEAFRN O=C(/C=C\c1ccccc1)O[C@@H](c1ccccc1)[C@@H](O)[C@@H]1OC(=O)C=C[C@@H]1O ZINC000085508453 291117188 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UMHSZDAKIVGDNR-CQSZACIVSA-N 0 0 385.445 2.087 1 0 GEAFRN CC(C)(C)c1cc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)no1 ZINC000000991142 212202329 /nfs/dbraw/zinc/20/23/29/212202329.db2.gz YOBMGOJDJDQFNQ-UHFFFAOYSA-N 0 0 393.465 2.245 3 0 GEAFRN O=C([C@H]1CCCN1S(=O)(=O)c1cccc2nsnc21)N1CCCCCC1 ZINC000005068151 220825004 /nfs/dbraw/zinc/82/50/04/220825004.db2.gz LZPOWFLROPUPQU-CQSZACIVSA-N 0 0 394.522 2.247 3 0 GEAFRN COCCNC(=O)CCC(=O)N1Cc2cccc(OC)c2Oc2ncccc21 ZINC000006902147 220977158 /nfs/dbraw/zinc/97/71/58/220977158.db2.gz MLYVAKHGUHKCBN-UHFFFAOYSA-N 0 0 385.420 2.272 1 0 GEAFRN Cn1nc(C(=O)N[C@@H]2CCCN(Cc3ccccc3F)C2)c2ccccc2c1=O ZINC000011839846 221130985 /nfs/dbraw/zinc/13/09/85/221130985.db2.gz FUHGPYHKIWIXDB-MRXNPFEDSA-N 0 0 394.450 2.467 3 0 GEAFRN COC(=O)[C@@]1(C)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000012496990 221199833 /nfs/dbraw/zinc/19/98/33/221199833.db2.gz RHVGEUXBJDKUEV-FBAVSBLXSA-N 0 0 378.428 2.377 1 0 GEAFRN CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2ccccc2)[C@@H]1CCCO ZINC000013118606 221261352 /nfs/dbraw/zinc/26/13/52/221261352.db2.gz YAXLDJFKHIKXLE-WFXMLNOXSA-N 0 0 375.465 2.294 3 0 GEAFRN O=C([C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)N1CCCCC1 ZINC000013153802 221263165 /nfs/dbraw/zinc/26/31/65/221263165.db2.gz IDCWDQHGUQYPDN-UJMXGEILSA-N 0 0 378.472 2.417 1 0 GEAFRN CC(C)(C)C(=O)OC[C@@H]1C(=O)OC[C@@H]1C(=O)N1Cc2cc3ccccc3nc2C1 ZINC000013214632 221264372 /nfs/dbraw/zinc/26/43/72/221264372.db2.gz CXOSVPBPIYWQCY-HOTGVXAUSA-N 0 0 396.443 2.456 1 0 GEAFRN CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccc(N(C)C)cc3nc2-1 ZINC000013220357 221264390 /nfs/dbraw/zinc/26/43/90/221264390.db2.gz MWTOKTASAMZAGI-JOCHJYFZSA-N 0 0 391.427 2.146 1 0 GEAFRN NS(=O)(=O)c1ccc([C@@H](Nc2ncccn2)C(=O)c2ccc(F)cc2)cc1 ZINC000013588958 221275787 /nfs/dbraw/zinc/27/57/87/221275787.db2.gz DNEWXQXCFOLYTG-MRXNPFEDSA-N 0 0 386.408 2.299 1 0 GEAFRN O=C1NCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(COCC1=O)N2 ZINC000013580070 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C[C@H]1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1C(=O)CN(C)C)OCO3 ZINC000025987497 221635620 /nfs/dbraw/zinc/63/56/20/221635620.db2.gz VEVUOGVEZTZYQB-ZDUSSCGKSA-N 0 0 380.448 2.085 1 0 GEAFRN COC(=O)c1nc(Cl)c(NC2CCN(C(=O)OC(C)(C)C)CC2)nc1N ZINC000027526012 221654314 /nfs/dbraw/zinc/65/43/14/221654314.db2.gz LWCBKDNDBJPMDB-UHFFFAOYSA-N 0 0 385.852 2.310 1 0 GEAFRN COc1cc([C@@H](O)[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O ZINC000035464163 221823970 /nfs/dbraw/zinc/82/39/70/221823970.db2.gz MWQRAOGWLXTMIC-TUGJPZLJSA-N 0 0 376.405 2.145 1 0 in-vitro GEAFRN CCOC(=O)c1ccc(-n2nc(C(=O)OCC)c3csc(N)c3c2=O)cc1 ZINC000036380596 221855163 /nfs/dbraw/zinc/85/51/63/221855163.db2.gz NAFHNFVHEQVFLO-UHFFFAOYSA-N 0 0 387.417 2.383 1 0 GEAFRN CC(C)Nc1ncnc2c1ncn2[C@H]1CN(Cc2ccccc2)C[C@@H](CO)O1 ZINC000061927726 222064527 /nfs/dbraw/zinc/06/45/27/222064527.db2.gz DQGHQZDCAFACRV-DLBZAZTESA-N 0 0 382.468 2.039 3 0 GEAFRN Nc1cccc2nc(C(=O)N3CCN(CCc4ccc(F)cc4F)CC3)cn21 ZINC000073297248 222269893 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C/C=C(/C)C(=O)O[C@@H](C1=C(C)[C@@H](O)OC1=O)[C@]1(C)[C@H]2CC[C@H](O[C@H]2OC)[C@H]1C ZINC000014693987 571720965 /nfs/dbraw/zinc/72/09/65/571720965.db2.gz YEMKZDPASIYASW-JQQLTBJJSA-N 0 0 394.464 2.480 1 0 endogenous,in-man GEAFRN O=C(NCc1ccco1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000036383903 570564895 /nfs/dbraw/zinc/56/48/95/570564895.db2.gz VWNCTUPXYXYUEH-HHUCQEJWSA-N 0 0 390.439 2.314 1 0 GEAFRN COC(=O)[C@@H]1C[C@@H](O)C[C@@H]2[C@@H]1C(=O)C[C@@H]1C(=O)O[C@H](c3ccoc3)C[C@@]21C ZINC000100780943 571834336 /nfs/dbraw/zinc/83/43/36/571834336.db2.gz LPHWMSVPEOJPHG-KKSWTADWSA-N 0 0 376.405 2.039 1 0 endogenous,in-man GEAFRN CCNc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NC(C)C)cn2)CC1 ZINC000001483662 212247440 /nfs/dbraw/zinc/24/74/40/212247440.db2.gz YIJZNLBJNNYYGP-UHFFFAOYSA-N 0 0 396.495 2.009 1 0 GEAFRN CCOc1ccc2sc(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@@H]4C3=O)nc2c1 ZINC000004164461 220688877 /nfs/dbraw/zinc/68/88/77/220688877.db2.gz VGCFYOLNWWPMCZ-YNHQPCIGSA-N 0 0 397.456 2.441 1 0 GEAFRN CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000004296116 220702074 /nfs/dbraw/zinc/70/20/74/220702074.db2.gz QERMCNMDQTUPII-KPFFTGBYSA-N 0 0 394.537 2.206 3 0 GEAFRN O=C(c1noc2ncnc(N3CCCC3)c12)N1CCN(c2ccc(F)cc2)CC1 ZINC000009688002 221089991 /nfs/dbraw/zinc/08/99/91/221089991.db2.gz XIJXYMVOPGCSCC-UHFFFAOYSA-N 0 0 396.426 2.320 1 0 GEAFRN COC(=O)[C@@]1(C)N[C@@H](c2cccc(C)c2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000012496998 221199819 /nfs/dbraw/zinc/19/98/19/221199819.db2.gz HURDXSBWLXXHCS-SUWCGCSTSA-N 0 0 378.428 2.377 1 0 GEAFRN C[C@H]1CCCC[C@H]1NC(=O)CN1C(=O)N[C@@](C)(c2cc(F)ccc2F)C1=O ZINC000013126700 221261883 /nfs/dbraw/zinc/26/18/83/221261883.db2.gz NXEKPOXBGMWIQE-CQOVVYFZSA-N 0 0 379.407 2.427 1 0 GEAFRN CC(C)Cn1c2[nH]c(Cc3ccc(Br)cc3)nc2c(=O)n(C)c1=O ZINC000013587135 221275358 /nfs/dbraw/zinc/27/53/58/221275358.db2.gz CHLCOBNVQPQFIG-UHFFFAOYSA-N 0 0 391.269 2.433 1 0 GEAFRN CCCCNC(=O)N1N[C@H](c2ccc(N)cc2)c2cc3c(cc2CC1=O)OCO3 ZINC000013487442 221270533 /nfs/dbraw/zinc/27/05/33/221270533.db2.gz XIWKOVWVLWMBFF-HXUWFJFHSA-N 0 0 396.447 2.486 1 0 GEAFRN CCOC(=O)C1=NO[C@H](c2ccc(N3CCN(C(=O)OCC)CC3)cc2)C1 ZINC000040407635 132404393 /nfs/dbraw/zinc/40/43/93/132404393.db2.gz JUOQVGOUZUDCGX-KRWDZBQOSA-N 0 0 375.425 2.346 1 0 GEAFRN OCc1cnn(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)c1 ZINC000103242930 136190885 /nfs/dbraw/zinc/19/08/85/136190885.db2.gz WNXJRFBAPGDJPB-UHFFFAOYSA-N 0 0 394.454 2.325 1 0 GEAFRN CCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1=O)OCO3 ZINC000027431659 221652994 /nfs/dbraw/zinc/65/29/94/221652994.db2.gz KJOQELPONWNGEN-UHFFFAOYSA-N 0 0 380.404 2.254 1 0 GEAFRN CCCCOc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-] ZINC000028649553 221681987 /nfs/dbraw/zinc/68/19/87/221681987.db2.gz RFDJRHHHHQEMEB-UHFFFAOYSA-N 0 0 384.177 2.299 1 0 GEAFRN CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)[C@@H]3CCCOC3)CC2)no1 ZINC000071318880 222180893 /nfs/dbraw/zinc/18/08/93/222180893.db2.gz XETLDNBDDCFPRP-CQSZACIVSA-N 0 0 378.473 2.465 1 0 GEAFRN C[C@@H](CC(=O)[O-])N1Cc2ccc(NC(=O)c3ccc4c(c3)C[NH2+]CC4)cc2C1=O ZINC000072105257 222205898 /nfs/dbraw/zinc/20/58/98/222205898.db2.gz UWKPPOAXIFLKJM-ZDUSSCGKSA-N 0 0 393.443 2.404 1 0 GEAFRN COc1ccc([C@@H]2COc3c(OC)c(OC)c(OC)c(O)c3C2=O)cc1N ZINC000073240715 222269275 /nfs/dbraw/zinc/26/92/75/222269275.db2.gz SDRKSQBSORLAKL-JTQLQIEISA-N 0 0 375.377 2.368 1 0 GEAFRN CC(=O)O[C@H]1CCCN2[C@@H]1CC(=O)[C@H](n1cnc3ccccc3c1=O)C2(C)C ZINC000084416109 222317042 /nfs/dbraw/zinc/31/70/42/222317042.db2.gz GVBUYPLGEBOUCO-NEWSRXKRSA-N 0 0 383.448 2.085 1 0 GEAFRN C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000084671690 222320103 /nfs/dbraw/zinc/32/01/03/222320103.db2.gz FYDGIPZGOAHZLU-UHFFFAOYSA-N 0 0 395.481 2.053 1 0 GEAFRN Cn1nc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)c2ccccc21 ZINC000084739777 222321051 /nfs/dbraw/zinc/32/10/51/222321051.db2.gz ZGYYSZDEERINCY-UHFFFAOYSA-N 0 0 380.433 2.421 1 0 GEAFRN O=c1[nH]c2ncc(-c3ccc(-c4nc[nH]n4)cc3)nc2n1CCC1CCOCC1 ZINC000095604390 222358895 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