smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1O)[C@H](C1=CC(OC)C(=O)CC1)[C@@H](CO)[C@H](CO)C2 ZINC000059586731 291050774 /nfs/dbraw/zinc/05/07/74/291050774.db2.gz KJIONTCDDJOZNE-KPHUOKFYSA-N 0 0 362.422 2.394 1 0 biogenic,in-vitro FEAFRN NC(=O)c1cnn2c1N[C@H](c1ccc3c(c1)OCO3)C[C@H]2C(F)(F)F ZINC000004177419 204126473 /nfs/dbraw/zinc/12/64/73/204126473.db2.gz OIZNYRWLTNLOOM-CABZTGNLSA-N 0 0 354.288 2.371 1 0 FEAFRN CC(=O)O[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(CCO)C1=O ZINC000026157392 204847368 /nfs/dbraw/zinc/84/73/68/204847368.db2.gz ORKVWPMCEGNPCS-GOSISDBHSA-N 0 0 372.808 2.406 1 0 FEAFRN O=C(CCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N[C@@H]1CCCc2ccccc21 ZINC000036384109 205012838 /nfs/dbraw/zinc/01/28/38/205012838.db2.gz LUYDYUNUZBCJEW-XCVIRLNASA-N 0 0 364.445 2.377 1 0 FEAFRN CN(C)c1ccccc1-c1cccc2[nH]c(C(=O)NC[C@@H]([NH3+])C(=O)[O-])cc21 ZINC000043070435 205099272 /nfs/dbraw/zinc/09/92/72/205099272.db2.gz JRBWIGUESNCWLI-OAHLLOKOSA-N 0 0 366.421 2.043 1 0 FEAFRN CC(C)c1cccc2c1NC(=O)[C@@]21N(C)CC[C@@]12CN(N=O)CCC2=O ZINC000049072744 205168138 /nfs/dbraw/zinc/16/81/38/205168138.db2.gz IDDVCBDDELSDJR-OALUTQOASA-N 0 0 356.426 2.236 1 0 FEAFRN COc1cc(NC(=O)[C@]2(C)CCN2C(=O)C(C)C)cc(OC)c1OC ZINC000061906157 205289565 /nfs/dbraw/zinc/28/95/65/205289565.db2.gz VUMJXRHAJPETGI-SFHVURJKSA-N 0 0 350.415 2.298 3 0 FEAFRN COc1cccc(CNC(=S)Nc2ccc3c(c2)c(=O)n(C)n3C)c1 ZINC000061927799 205290145 /nfs/dbraw/zinc/29/01/45/205290145.db2.gz RRTLNGVJCIVEMK-UHFFFAOYSA-N 0 0 356.451 2.372 3 0 FEAFRN CCOC(=O)C1=CN(CC)S(=O)(=O)N[C@@H]1c1ccc(F)c(Cl)c1 ZINC000061958831 205290404 /nfs/dbraw/zinc/29/04/04/205290404.db2.gz XPELCRQQVMFOPV-CYBMUJFWSA-N 0 0 362.810 2.137 3 0 FEAFRN COc1ccc(CC(=O)N[C@@H]2c3cc(OC)c(OC)cc3C[C@H]2O)cc1 ZINC000061959110 205290883 /nfs/dbraw/zinc/29/08/83/205290883.db2.gz IYAWEXNZUXIECW-OXQOHEQNSA-N 0 0 357.406 2.029 3 0 FEAFRN Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCOCC2)cc1 ZINC000062224965 205291747 /nfs/dbraw/zinc/29/17/47/205291747.db2.gz BWYFHSOMGYSIKJ-GOSISDBHSA-N 0 0 353.401 2.282 1 0 FEAFRN CC1(C)NC(=O)N(C[C@@H](O)COc2cccc(-c3ccccc3)c2)C1=O ZINC000066074338 205362071 /nfs/dbraw/zinc/36/20/71/205362071.db2.gz LDSJBJGFIZNAJF-MRXNPFEDSA-N 0 0 354.406 2.424 1 0 FEAFRN CCS(=O)(=O)Nc1[nH]nc2nc(Oc3ccc(F)cc3F)ncc21 ZINC000071410840 205430191 /nfs/dbraw/zinc/43/01/91/205430191.db2.gz PZUCDXDZRRTQPH-UHFFFAOYSA-N 0 0 355.326 2.185 1 0 FEAFRN C[C@@H](C(=O)/N=c1/sc2ccccc2n1C)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000101840345 205965992 /nfs/dbraw/zinc/96/59/92/205965992.db2.gz CCKDKMSKFQFKFL-MQZXZXQHSA-N 0 0 369.446 2.007 1 0 FEAFRN CCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1/C=C/c1ccccc1 ZINC000169306959 206249728 /nfs/dbraw/zinc/24/97/28/206249728.db2.gz WILIVLNMUBRNBN-VRZCAEAESA-N 0 0 374.433 2.398 1 0 FEAFRN CCOC(=O)CNC(=O)Cc1ccc2c(c1)OCc1ccccc1C2=O ZINC000169322577 206251006 /nfs/dbraw/zinc/25/10/06/206251006.db2.gz QCJZAPXWXWYASK-UHFFFAOYSA-N 0 0 353.374 2.032 1 0 FEAFRN CC(=O)[C@H]1[C@H](c2ccccc2OC(F)F)NC(=O)N[C@@]1(O)C(F)(F)F ZINC000012377550 206290590 /nfs/dbraw/zinc/29/05/90/206290590.db2.gz DSGBODYJDMNJDK-KWBADKCTSA-N 0 0 368.258 2.098 1 0 FEAFRN COC[C@H]1O[C@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O ZINC000049785849 221027707 /nfs/dbraw/zinc/02/77/07/221027707.db2.gz XMBMJXJVRHQYLU-KKOKHZNYSA-N 0 0 367.616 2.262 1 0 FEAFRN Cc1c(N2CC[C@H](C)[C@H]([NH3+])C2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12 ZINC000003981630 132386055 /nfs/dbraw/zinc/38/60/55/132386055.db2.gz OPGBFXUKEQRDKW-MGPLVRAMSA-N 0 0 373.428 2.496 1 0 FEAFRN CNC(=O)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072177394 517959395 /nfs/dbraw/zinc/95/93/95/517959395.db2.gz CVPDIVQTMIROPA-RDTXWAMCSA-N 0 0 364.449 2.370 1 0 FEAFRN CC(=O)c1ccccc1NC(=O)CCN1CCN(c2ccccn2)CC1 ZINC000029563606 534916762 /nfs/dbraw/zinc/91/67/62/534916762.db2.gz VTGXFAHIBQKUMX-UHFFFAOYSA-N 0 0 352.438 2.435 1 0 FEAFRN Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2COCCO)c1 ZINC000001554722 581092817 /nfs/dbraw/zinc/09/28/17/581092817.db2.gz DLDYWYXMJCSMIQ-UHFFFAOYSA-N 0 0 364.467 2.394 1 0 FEAFRN CC1(C)OC(=O)C(Oc2ncccn2)=C1c1ccc(S(C)(=O)=O)cc1 ZINC000026944963 581093677 /nfs/dbraw/zinc/09/36/77/581093677.db2.gz CFLVAXAAGJCMLB-UHFFFAOYSA-N 0 0 360.391 2.006 1 0 FEAFRN Nc1c2ccccc2[nH]c(=O)c1-c1nc2ccc(N3CCOCC3)[nH]c-2n1 ZINC000036176827 581100673 /nfs/dbraw/zinc/10/06/73/581100673.db2.gz YUZDAIVFOGPJIS-UHFFFAOYSA-N 0 0 362.393 2.249 1 0 FEAFRN NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2cccc(Cl)c2)cc1 ZINC000000581583 219305510 /nfs/dbraw/zinc/30/55/10/219305510.db2.gz ZZCBOUGLBWORTF-UHFFFAOYSA-N 0 0 350.783 2.398 1 0 FEAFRN CC1(C)[C@@H]2CC[C@]3(CO3)[C@@H](C/C=C3\C(=O)OC[C@@H]3O)[C@@]2(C)CC[C@@H]1O ZINC000095486145 291048727 /nfs/dbraw/zinc/04/87/27/291048727.db2.gz RAQQINDVFHKETO-KPDLBEQNSA-N 0 0 350.455 2.203 1 0 biogenic,in-vitro FEAFRN C[C@@H]1[C@@H](O)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@]1(CO[C@@H](O)C1)O2 ZINC000095911247 291053153 /nfs/dbraw/zinc/05/31/53/291053153.db2.gz SDWMGUVLMJYDMR-FRHKILPWSA-N 0 0 352.471 2.425 1 0 biogenic,in-vitro FEAFRN COc1cc(C[C@H]2C(=O)OC[C@H]2[C@H](O)c2ccc(O)c(OC)c2)ccc1O ZINC000071404431 291051332 /nfs/dbraw/zinc/05/13/32/291051332.db2.gz UKHWOLNMBQSCLJ-PJIJBLCYSA-N 0 0 374.389 2.180 1 0 biogenic,in-vitro FEAFRN O=COc1cc(OC=O)c2c(=O)cc(-c3ccc4c(c3)OCO4)oc2c1 ZINC000013334827 291054918 /nfs/dbraw/zinc/05/49/18/291054918.db2.gz WGEIEEMLOAASGV-UHFFFAOYSA-N 0 0 354.270 2.259 1 0 biogenic,in-vitro FEAFRN O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@H]2[C@H]2[C@@H](C1)C2(Cl)Cl ZINC000001620784 204015313 /nfs/dbraw/zinc/01/53/13/204015313.db2.gz GSRVKLGURKHDPG-FVCCEPFGSA-N 0 0 350.205 2.276 1 0 FEAFRN COc1ccc2c(c1OC)OCC(=O)Cc1cc(OC)c(OC)cc1C2=O ZINC000003197559 204082095 /nfs/dbraw/zinc/08/20/95/204082095.db2.gz OAQFLNPTAZZENS-UHFFFAOYSA-N 0 0 372.373 2.456 1 0 in-vitro FEAFRN O=C(Nc1nncs1)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 ZINC000004034631 204118125 /nfs/dbraw/zinc/11/81/25/204118125.db2.gz NGRGJBMARGRWOI-WVKUQDAKSA-N 0 0 366.402 2.102 1 0 FEAFRN O=C(CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2CC1)Nc1ccc(F)c(F)c1 ZINC000004564672 204147174 /nfs/dbraw/zinc/14/71/74/204147174.db2.gz CUZAJCFDYBKNRT-QFBVAWSSSA-N 0 0 360.360 2.491 1 0 FEAFRN COc1cc2c(cc1OC)[C@H]1N(CC2)C(=O)CCC12C(=O)CCCC2=O ZINC000008681850 204338537 /nfs/dbraw/zinc/33/85/37/204338537.db2.gz LXJPGUXDFZTECS-LJQANCHMSA-N 0 0 357.406 2.232 1 0 FEAFRN COc1ccc(N2C(=O)[C@H](O)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000026162671 204846715 /nfs/dbraw/zinc/84/67/15/204846715.db2.gz KEARSTRZIKHVJC-IAGOWNOFSA-N 0 0 359.378 2.170 1 0 FEAFRN CC1(C)Oc2c(O)cc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2[C@@H](O)[C@@H]1O ZINC000040863307 205082918 /nfs/dbraw/zinc/08/29/18/205082918.db2.gz CKBIVADBUPGTKI-WDYCEAGBSA-N 0 0 372.373 2.370 1 0 FEAFRN CC(=C[S@@](C)=O)n1c(=O)onc1C(=O)c1ccc(Br)cc1 ZINC000040951374 205085361 /nfs/dbraw/zinc/08/53/61/205085361.db2.gz BRWYUWUWRPGJSA-NJRZHNRPSA-N 0 0 371.212 2.027 1 0 FEAFRN COCCNC(=O)[C@]1(C)CCCN(C(=O)c2ccc(F)c(Cl)c2)C1 ZINC000061907873 205289802 /nfs/dbraw/zinc/28/98/02/205289802.db2.gz JQJYEXWIMQTYSI-QGZVFWFLSA-N 0 0 356.825 2.484 3 0 FEAFRN O[C@@H]1CO[C@@H](n2cc(Cc3ccccc3)c3cccc(Cl)c32)[C@H](O)[C@H]1O ZINC000066112455 205363570 /nfs/dbraw/zinc/36/35/70/205363570.db2.gz JHLRXDYRPKIKNV-GSEOLPGOSA-N 0 0 373.836 2.497 1 0 FEAFRN COc1ccc(C(=O)Nc2ccc(OC)cc2NC(=O)COC(C)=O)cc1 ZINC000066259203 205365046 /nfs/dbraw/zinc/36/50/46/205365046.db2.gz AHHMYFPVKKSACD-UHFFFAOYSA-N 0 0 372.377 2.458 1 0 FEAFRN CNc1nn2c(nc(C)c(Cl)c2N)c1S(=O)(=O)c1ccccc1 ZINC000073196033 205568672 /nfs/dbraw/zinc/56/86/72/205568672.db2.gz KYZVFKJOEFOFKM-UHFFFAOYSA-N 0 0 351.819 2.148 1 0 FEAFRN C[C@]12C[C@H](c3ccoc3)OC(=O)[C@H]1CC[C@@]13COC(=O)C1=CC=C[C@@]32O ZINC000169309841 206249409 /nfs/dbraw/zinc/24/94/09/206249409.db2.gz AJTGHNZHSVUIQM-ZWVMISQRSA-N 0 0 356.374 2.454 1 0 FEAFRN CC(=O)c1ccc(N2CCN(C(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1 ZINC000095578524 534850489 /nfs/dbraw/zinc/85/04/89/534850489.db2.gz YVJHAYUOJJPNIV-UHFFFAOYSA-N 0 0 363.417 2.346 1 0 FEAFRN C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2C(=O)CNC2=O)cc1 ZINC000013642981 581094892 /nfs/dbraw/zinc/09/48/92/581094892.db2.gz XFFCUJYCBFPUOA-SNVBAGLBSA-N 0 0 353.382 2.086 1 0 FEAFRN O=C(Cn1c2ccccc2c(=O)n(C[C@H]2CCCO2)c1=O)c1ccccc1 ZINC000002467848 204040901 /nfs/dbraw/zinc/04/09/01/204040901.db2.gz WSAUNOPVRDDFBO-MRXNPFEDSA-N 0 0 364.401 2.225 3 0 FEAFRN COC(=O)N[C@H]1CSC[C@@H]1OC(=O)c1ccc(Br)cc1 ZINC000002855808 204063529 /nfs/dbraw/zinc/06/35/29/204063529.db2.gz MSJQIJWBTUHVCV-QWRGUYRKSA-N 0 0 360.229 2.446 3 0 FEAFRN CCOC(=O)N1CCC(NC(=O)c2oc3c(c2C)-c2n[nH]cc2CC3)CC1 ZINC000003907794 204115926 /nfs/dbraw/zinc/11/59/26/204115926.db2.gz FZJRAQBNHZRBNX-UHFFFAOYSA-N 0 0 372.425 2.427 3 0 FEAFRN C[C@]1(O)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1 ZINC000003928662 204116789 /nfs/dbraw/zinc/11/67/89/204116789.db2.gz YHNIVIBBBLJCNF-SFHVURJKSA-N 0 0 362.378 2.405 1 0 FEAFRN C[C@H]1CCCCN1C(=O)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000004479659 204140847 /nfs/dbraw/zinc/14/08/47/204140847.db2.gz SRJDLWQYOPSOMA-KBPBESRZSA-N 0 0 359.426 2.147 3 0 FEAFRN C[C@H](NC(=O)Cn1ncc2ccsc2c1=O)c1ccc2c(c1)OCCO2 ZINC000005036005 204187046 /nfs/dbraw/zinc/18/70/46/204187046.db2.gz FUPABUHJOINFIG-NSHDSACASA-N 0 0 371.418 2.107 1 0 FEAFRN CC[C@@H](C)c1cc(C(=O)[O-])c(=O)n2cc(F)c(N3CC[C@H]([NH3+])C3)c(C)c12 ZINC000006411882 204246785 /nfs/dbraw/zinc/24/67/85/204246785.db2.gz NDDFFKJPBNKNNI-PWSUYJOCSA-N 0 0 361.417 2.496 1 0 FEAFRN Cn1nc(C(=O)NC2CCCCC2)c2c1-c1ccccc1S(=O)(=O)C2 ZINC000006839498 204276422 /nfs/dbraw/zinc/27/64/22/204276422.db2.gz WRMHVRUPQLLUSX-UHFFFAOYSA-N 0 0 359.451 2.437 3 0 FEAFRN Cc1cc2c(cc1S(=O)(=O)N[C@H]1CCC[C@H](C)[C@@H]1C)OCC(=O)N2 ZINC000009432331 204367380 /nfs/dbraw/zinc/36/73/80/204367380.db2.gz WOAHIUBITLDPGX-DRZSPHRISA-N 0 0 352.456 2.429 1 0 FEAFRN C[C@]1(O)OC(=O)C(c2cccs2)=C1c1ccc(S(C)(=O)=O)cc1 ZINC000013488617 204531985 /nfs/dbraw/zinc/53/19/85/204531985.db2.gz CTGPIHLEOYRNCV-INIZCTEOSA-N 0 0 350.417 2.328 1 0 FEAFRN CC1(C)[C@H]2CC[C@@]13C(=O)[C@@H]1O[C@@]3(C2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000017191176 204651819 /nfs/dbraw/zinc/65/18/19/204651819.db2.gz ZUGTUFHISUSUOV-IWIOYNTFSA-N 0 0 351.402 2.339 1 0 FEAFRN COC(=O)C1=C(C)N(CC[C@@H](C)O)C(=O)N(C(C)=O)[C@@H]1c1ccccc1 ZINC000038142403 205038361 /nfs/dbraw/zinc/03/83/61/205038361.db2.gz PUCNFVPQXONYBI-SJKOYZFVSA-N 0 0 360.410 2.230 1 0 FEAFRN CC(=O)NC[C@H]1CN(c2ccc(N3C[C@H](F)C4(CC4)C3)c(F)c2)C(=O)O1 ZINC000040395731 205069420 /nfs/dbraw/zinc/06/94/20/205069420.db2.gz BLDDCRQUPYWLGK-BBRMVZONSA-N 0 0 365.380 2.225 1 0 FEAFRN CC(C)CCn1c2ccccc2n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c1=O ZINC000040425441 205070857 /nfs/dbraw/zinc/07/08/57/205070857.db2.gz OHSUGNFHIZEZPW-OAHLLOKOSA-N 0 0 360.458 2.307 1 0 FEAFRN Cn1cnc(C[S@](=O)Cc2ccc(I)cc2)c1 ZINC000045300393 205120667 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/nfs/dbraw/zinc/24/77/79/209247779.db2.gz JEYIVUACXGJPOA-CYBMUJFWSA-N 0 0 373.412 2.286 1 0 FEAFRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1ccc2c(c1)OCO2 ZINC000103140845 209247058 /nfs/dbraw/zinc/24/70/58/209247058.db2.gz KKLPJGUDZGCLTG-QGZVFWFLSA-N 0 0 359.378 2.386 1 0 FEAFRN CNC(=O)OCc1nc(SC)n(-c2ccccc2)c1COC(=O)NC ZINC000001580123 206887974 /nfs/dbraw/zinc/88/79/74/206887974.db2.gz SELPTWOWMVWBDF-UHFFFAOYSA-N 0 0 364.427 2.306 1 0 FEAFRN NC(=[NH2+])c1ccc(C(=O)Nc2ccc3c(c2)CC[C@@H](CC(=O)[O-])O3)cc1 ZINC000003826471 206991005 /nfs/dbraw/zinc/99/10/05/206991005.db2.gz SEQAMEBLAGCPKC-HNNXBMFYSA-N 0 0 353.378 2.391 1 0 FEAFRN CCOc1ccc(Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1 ZINC000004934787 207063657 /nfs/dbraw/zinc/06/36/57/207063657.db2.gz SOQCIIIEAMBANL-UHFFFAOYSA-N 0 0 365.437 2.280 3 0 aggregator FEAFRN NS(=O)(=O)c1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1 ZINC000005925103 207122930 /nfs/dbraw/zinc/12/29/30/207122930.db2.gz TWHYYPIAGPPMKW-UHFFFAOYSA-N 0 0 368.227 2.136 1 0 FEAFRN Cc1c2c(C3CC3)cc(C(=O)[O-])c(=O)n2cc(F)c1N1CCC[NH2+]CC1 ZINC000006520769 207143468 /nfs/dbraw/zinc/14/34/68/207143468.db2.gz LUEMMIDEVWKXNM-UHFFFAOYSA-N 0 0 359.401 2.122 1 0 FEAFRN O=C(c1ccc(-n2cnc3cccnc32)cc1)N1CCC2(CC1)OCCO2 ZINC000006900680 207176338 /nfs/dbraw/zinc/17/63/38/207176338.db2.gz SOLNENRKNLLMKU-UHFFFAOYSA-N 0 0 364.405 2.400 1 0 FEAFRN Cc1[nH]c(C)c(S(=O)(=O)N2CCCC[C@H]2C)c1C(=O)N1CCCC1 ZINC000009684119 207281701 /nfs/dbraw/zinc/28/17/01/207281701.db2.gz LVHOTEXAMRMHLI-GFCCVEGCSA-N 0 0 353.488 2.431 3 0 FEAFRN C[C@H]1COc2c(N3CC[C@@H](C(C)(C)[NH3+])C3)ccc3c(=O)c(C(=O)[O-])cn1c32 ZINC000013535550 207464877 /nfs/dbraw/zinc/46/48/77/207464877.db2.gz SZDPLBCRGFLYCF-NWDGAFQWSA-N 0 0 371.437 2.217 1 0 FEAFRN Nc1nc2c(Cc3ccc(I)cc3)c[nH]c2c(=O)[nH]1 ZINC000013861142 207489865 /nfs/dbraw/zinc/48/98/65/207489865.db2.gz GFFQSWANLMANPJ-UHFFFAOYSA-N 0 0 366.162 2.029 1 0 FEAFRN O=C(Nc1ncccn1)N1CCN(c2nc(-c3ccccc3)ns2)CC1 ZINC000034837764 208110517 /nfs/dbraw/zinc/11/05/17/208110517.db2.gz ZDADUOHWLCGTTC-UHFFFAOYSA-N 0 0 367.438 2.349 1 0 FEAFRN CCOC(=O)C(=O)Nc1nc(-c2cc(OC)c(OC)c(OC)c2)cs1 ZINC000040466878 208255566 /nfs/dbraw/zinc/25/55/66/208255566.db2.gz ZRDBWVOTGBJKEL-UHFFFAOYSA-N 0 0 366.395 2.338 1 0 FEAFRN C[NH+]1CCC(C(=O)Nc2n[nH]c3c2CN(C(=O)C(C)(C)C)C3(C)C)CC1 ZINC000045358385 208331507 /nfs/dbraw/zinc/33/15/07/208331507.db2.gz DHJHGYYBWIWMJK-UHFFFAOYSA-N 0 0 361.490 2.313 1 0 FEAFRN NC(=O)c1cc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)ccc1N1CCCCC1 ZINC000101499649 132234077 /nfs/dbraw/zinc/23/40/77/132234077.db2.gz BDRHHTPONBYHDD-HUUCEWRRSA-N 0 0 353.422 2.231 3 0 FEAFRN CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1C[C@@H]2CC[C@H]1C2 ZINC000095561885 209080531 /nfs/dbraw/zinc/08/05/31/209080531.db2.gz IQHKHGHDPGFXAV-SUNKGSAMSA-N 0 0 359.455 2.323 1 0 FEAFRN CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCSC1 ZINC000095563980 209080616 /nfs/dbraw/zinc/08/06/16/209080616.db2.gz QPGQYBKAZOTPAZ-SNVBAGLBSA-N 0 0 365.484 2.030 1 0 FEAFRN O=C(Nc1ccccc1)N1CCN(C2=NC(=O)[C@H](c3ccccc3)O2)CC1 ZINC000169346493 209519178 /nfs/dbraw/zinc/51/91/78/209519178.db2.gz RFFWNEHDUCCDRD-KRWDZBQOSA-N 0 0 364.405 2.490 1 0 FEAFRN CN1CCc2cc3c(cc2[C@H]2O[C@@H](O)c4c5c(ccc4[C@H]21)OCO5)OCO3 ZINC000100771607 209483858 /nfs/dbraw/zinc/48/38/58/209483858.db2.gz XUYAYNRYVXHNOQ-QWFCFKBJSA-N 0 0 369.373 2.435 1 0 endogenous,in-man FEAFRN COc1ccc(-n2nnnc2-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1 ZINC000103262764 209251334 /nfs/dbraw/zinc/25/13/34/209251334.db2.gz RFXJWUVNMUCXBV-UHFFFAOYSA-N 0 0 356.363 2.031 1 0 FEAFRN CCOC(=O)C1=C(N)Oc2cc(OC(C)=O)ccc2[C@@H]1c1cccnc1 ZINC000103253047 209251022 /nfs/dbraw/zinc/25/10/22/209251022.db2.gz PSVXFJXJHSUBBL-INIZCTEOSA-N 0 0 354.362 2.265 1 0 FEAFRN C[C@@]1(c2ccccc2)OC(=O)c2c1ccn(CCCN1CCOCC1)c2=O ZINC000096909302 209160761 /nfs/dbraw/zinc/16/07/61/209160761.db2.gz PZEXPPBWGXWSEG-NRFANRHFSA-N 0 0 368.433 2.005 1 0 FEAFRN COc1ccc([C@@H](OC(=O)c2ccco2)C(=O)NC[C@H]2CCCO2)cc1 ZINC000001381064 206877898 /nfs/dbraw/zinc/87/78/98/206877898.db2.gz MAUPNTYWFNJPFR-NVXWUHKLSA-N 0 0 359.378 2.482 3 0 FEAFRN COc1ccc(OC)c([C@@H]2CCc3c(cnc4nc(N)nc(N)c34)C2)c1 ZINC000001659297 206892770 /nfs/dbraw/zinc/89/27/70/206892770.db2.gz BGIKLMHTODEELV-SNVBAGLBSA-N 0 0 351.410 2.479 1 0 FEAFRN COc1ccc(CCNC(=O)c2cc3ccccn3n2)c(OC)c1OC ZINC000004961125 207065990 /nfs/dbraw/zinc/06/59/90/207065990.db2.gz YGVJIWOUUZVPAG-UHFFFAOYSA-N 0 0 355.394 2.333 3 0 FEAFRN CCc1c(CNc2cc(OC)ccc2OC)cnc2nc(N)nc(N)c21 ZINC000005847194 207119136 /nfs/dbraw/zinc/11/91/36/207119136.db2.gz KLEMQOPCEXRTJD-UHFFFAOYSA-N 0 0 354.414 2.381 1 0 FEAFRN COc1ccc(S(=O)(=O)NCc2cn3c(C)csc3n2)cc1F ZINC000006530458 207145133 /nfs/dbraw/zinc/14/51/33/207145133.db2.gz AJYULWYVAMSVSA-UHFFFAOYSA-N 0 0 355.416 2.330 3 0 FEAFRN C[C@H]1CCCN(S(=O)(=O)c2ccc3c4c2CC(=O)N4C[C@H](C)S3)C1 ZINC000006867758 207172397 /nfs/dbraw/zinc/17/23/97/207172397.db2.gz BPBNTXGTKXCWHZ-RYUDHWBXSA-N 0 0 366.508 2.491 3 0 FEAFRN C[C@H]1CC[C@@H]2C(=O)NC[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 ZINC000008585520 207237625 /nfs/dbraw/zinc/23/76/25/207237625.db2.gz CBJAXLVQLSPOSC-HPEDKQMDSA-N 0 0 353.260 2.081 1 0 FEAFRN CS(=O)(=O)N(Cc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000008582806 207238279 /nfs/dbraw/zinc/23/82/79/207238279.db2.gz PGPVNSCEEOGOMS-UHFFFAOYSA-N 0 0 361.398 2.024 3 0 FEAFRN CC(=O)NC[C@H]1CN(c2ccc(C(C)=O)c(Br)c2)C(=O)O1 ZINC000011524849 207314158 /nfs/dbraw/zinc/31/41/58/207314158.db2.gz BKPPZGBEGUFLOF-NSHDSACASA-N 0 0 355.188 2.113 1 0 FEAFRN Cc1nnsc1C(=O)NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1 ZINC000012128941 207340743 /nfs/dbraw/zinc/34/07/43/207340743.db2.gz GBQWUEWDRHWMFN-LBPRGKRZSA-N 0 0 353.407 2.037 1 0 FEAFRN CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@H](NC(=O)Cn2cncn2)C1 ZINC000012209928 207348791 /nfs/dbraw/zinc/34/87/91/207348791.db2.gz JLCRHMCNANXYEF-MRXNPFEDSA-N 0 0 368.416 2.433 3 0 FEAFRN COc1cc(C=CC(=O)[O-])ccc1NC(=O)c1cccc(NC(N)=[NH2+])c1 ZINC000029248506 207985632 /nfs/dbraw/zinc/98/56/32/207985632.db2.gz RCBNWZVCCWKUPD-SOFGYWHQSA-N 0 0 354.366 2.351 1 0 FEAFRN CCCn1c2[nH]c(C34CCC(O)(CC3)CC4)nc2c(=O)n(CCC)c1=O ZINC000036273965 208152492 /nfs/dbraw/zinc/15/24/92/208152492.db2.gz JMEHHVKPUQMNOZ-UHFFFAOYSA-N 0 0 360.458 2.043 1 0 FEAFRN COc1cc(CCCc2c[nH]c3nc(N)nc(N)c23)cc(OC)c1OC ZINC000038214750 208200776 /nfs/dbraw/zinc/20/07/76/208200776.db2.gz LBMNCCGEGLXNGB-UHFFFAOYSA-N 0 0 357.414 2.323 1 0 FEAFRN CS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccc(O)c3)c2c1 ZINC000040874358 208272885 /nfs/dbraw/zinc/27/28/85/208272885.db2.gz IGLPLJCGSQJIRX-UHFFFAOYSA-N 0 0 357.391 2.186 1 0 FEAFRN O=C(CN1CCN(c2nccs2)CC1)Nc1nc2c(s1)CCCC2 ZINC000052359269 208434424 /nfs/dbraw/zinc/43/44/24/208434424.db2.gz ZDTGFZLFPOZTDP-UHFFFAOYSA-N 0 0 363.512 2.239 1 0 FEAFRN CNC(=O)OCc1c(C)n2c(c1COC(=O)NC)Cc1ccccc1C2 ZINC000066251132 208695848 /nfs/dbraw/zinc/69/58/48/208695848.db2.gz NUFOHXLLWJBCAF-UHFFFAOYSA-N 0 0 357.410 2.461 1 0 FEAFRN O=C1CCCC(=O)N1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F ZINC000084689760 132199089 /nfs/dbraw/zinc/19/90/89/132199089.db2.gz ZTEIOXSOBDGCKR-UHFFFAOYSA-N 0 0 370.384 2.314 1 0 FEAFRN O=C(NCCO)c1c(=O)oc(-c2ccc(F)cc2)cc1N1CCCCC1 ZINC000084730837 132199251 /nfs/dbraw/zinc/19/92/51/132199251.db2.gz WKDVMZRVKRYTTI-UHFFFAOYSA-N 0 0 360.385 2.158 1 0 FEAFRN O=C1c2ccccc2CCCN1CCCN1CCN(c2ncccn2)CC1 ZINC000040411560 136119787 /nfs/dbraw/zinc/11/97/87/136119787.db2.gz LCBAQBQSRJBWCB-UHFFFAOYSA-N 0 0 365.481 2.077 1 0 FEAFRN c1nc2c(Nc3ccc(N4CCOCC4)cc3)ncc(-c3cn[nH]c3)n2n1 ZINC000073311452 136149935 /nfs/dbraw/zinc/14/99/35/136149935.db2.gz WSPYBPVYCFYIRM-UHFFFAOYSA-N 0 0 362.397 2.095 1 0 FEAFRN CCN1[C@H](C(=O)NCc2ccc(Cl)cc2Cl)CCCS1(=O)=O ZINC000095565666 209080063 /nfs/dbraw/zinc/08/00/63/209080063.db2.gz STKBCDOYIAQZAI-ZDUSSCGKSA-N 0 0 365.282 2.424 1 0 FEAFRN COc1cc2oc(=O)cc(CN3CCN(C(C)=O)CC3)c2cc1Cl ZINC000095569153 209080880 /nfs/dbraw/zinc/08/08/80/209080880.db2.gz NYBVRMRNTFQPIV-UHFFFAOYSA-N 0 0 350.802 2.119 3 0 FEAFRN CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cccc(N)c4)cc3OC[C@@H]12 ZINC000073164991 221558961 /nfs/dbraw/zinc/55/89/61/221558961.db2.gz IGRNLWIBKYNJKP-WMZOPIPTSA-N 0 0 353.378 2.158 1 0 FEAFRN Cc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccnc3)C2)cc1 ZINC000004034555 324345046 /nfs/dbraw/zinc/34/50/46/324345046.db2.gz IMWRZWSKFBVWAI-KRWDZBQOSA-N 0 0 373.478 2.107 3 0 FEAFRN COc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(C)(=O)=O)cc1 ZINC000002940176 539356803 /nfs/dbraw/zinc/35/68/03/539356803.db2.gz MUEZETKLRYQVGH-QGZVFWFLSA-N 0 0 360.435 2.020 1 0 FEAFRN NS(=O)(=O)c1ccc(-n2c(-c3ccc(F)cc3)n[n-]c2=S)cc1 ZINC000103270362 209250369 /nfs/dbraw/zinc/25/03/69/209250369.db2.gz SNJHXIQXIMEJEG-UHFFFAOYSA-N 0 0 350.400 2.383 1 0 FEAFRN C[C@@H](Cc1c([O-])n(C)c(=O)n(C)c1=O)[C@@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000103021651 209245623 /nfs/dbraw/zinc/24/56/23/209245623.db2.gz OSVWDXIDKQZVIQ-ZBEGNZNMSA-N 0 0 368.437 2.048 1 0 FEAFRN CCOC(=O)C1C(=O)CCC2(C(=O)OC(C)(C)OC2=O)[C@H]1c1ccco1 ZINC000101151133 209222029 /nfs/dbraw/zinc/22/20/29/209222029.db2.gz AALUGTCEOMBQJS-ZDUSSCGKSA-N 0 0 364.350 2.355 1 0 FEAFRN Cc1cc(C)n(-c2nc(-n3nc(C)cc3C)nc(-n3nc(C)cc3C)n2)n1 ZINC000001643209 206797261 /nfs/dbraw/zinc/79/72/61/206797261.db2.gz DGBHCVCPUCYWEM-UHFFFAOYSA-N 0 0 363.429 2.279 1 0 FEAFRN O=S(=O)(c1ccc(Cl)cc1)N1CCC(O)(c2cccnc2)CC1 ZINC000001347909 206874707 /nfs/dbraw/zinc/87/47/07/206874707.db2.gz SDMSLTOLFYATIE-UHFFFAOYSA-N 0 0 352.843 2.407 3 0 FEAFRN CC(C)(C)OC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3ccccc32)CC1 ZINC000002908103 206945167 /nfs/dbraw/zinc/94/51/67/206945167.db2.gz QEAMCASWOOQMJE-UHFFFAOYSA-N 0 0 357.410 2.430 1 0 FEAFRN CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1 ZINC000004238852 207008550 /nfs/dbraw/zinc/00/85/50/207008550.db2.gz YSXPJHUEUUCPPW-CQSZACIVSA-N 0 0 351.410 2.099 1 0 FEAFRN C[C@@H]1CCCCN1C(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000004479656 207020935 /nfs/dbraw/zinc/02/09/35/207020935.db2.gz SRJDLWQYOPSOMA-ZIAGYGMSSA-N 0 0 359.426 2.147 3 0 FEAFRN Cc1cc(C)n2nc(CNC(=O)c3ccc(Br)o3)nc2n1 ZINC000006808164 207167649 /nfs/dbraw/zinc/16/76/49/207167649.db2.gz WOSBKBHILZVWNS-UHFFFAOYSA-N 0 0 350.176 2.027 1 0 FEAFRN NC(=O)CSc1nc2ncccc2c(=O)n1Cc1ccccc1Cl ZINC000006805023 207167906 /nfs/dbraw/zinc/16/79/06/207167906.db2.gz VKUKRCHGFIEJOP-UHFFFAOYSA-N 0 0 360.826 2.071 1 0 FEAFRN CC(C)C[C@H](CO)N1CCN(C(=O)c2ccc(Cl)cc2)CCC1=O ZINC000013111154 207451032 /nfs/dbraw/zinc/45/10/32/207451032.db2.gz QBVIVPWKJQMVMX-MRXNPFEDSA-N 0 0 352.862 2.422 3 0 FEAFRN Cc1ccccc1-n1c(=O)c(F)cn([C@H]2OC(=O)c3ccccc32)c1=O ZINC000028229622 207955038 /nfs/dbraw/zinc/95/50/38/207955038.db2.gz PTOCXGTYNWPGKY-KRWDZBQOSA-N 0 0 352.321 2.164 1 0 FEAFRN COc1ccccc1C(=O)N1CCN(Cc2nc(C)c(C)nc2C)CC1 ZINC000040423876 208252440 /nfs/dbraw/zinc/25/24/40/208252440.db2.gz CYFUJEWGSGQSFR-UHFFFAOYSA-N 0 0 354.454 2.368 1 0 FEAFRN C/C=C/c1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cc1 ZINC000045495402 208333805 /nfs/dbraw/zinc/33/38/05/208333805.db2.gz 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C/C=C/c1cccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)c1 ZINC000034074903 220754562 /nfs/dbraw/zinc/75/45/62/220754562.db2.gz BFKCEBZOVVJOOM-CQKHJOIJSA-N 0 0 368.389 2.330 1 0 FEAFRN COc1cc2c(cc1OC)[C@@H](c1ccc(C)cc1)N(S(N)(=O)=O)CC2 ZINC000040875955 220924467 /nfs/dbraw/zinc/92/44/67/220924467.db2.gz WEEXCXWHPJKSLL-GOSISDBHSA-N 0 0 362.451 2.163 1 0 FEAFRN CS(=O)(=O)c1ccc(-c2cc(C(N)=O)nc(NC3CCCCC3)n2)cc1 ZINC000043060103 220945007 /nfs/dbraw/zinc/94/50/07/220945007.db2.gz BCMZXSHMAQFFQK-UHFFFAOYSA-N 0 0 374.466 2.391 1 0 FEAFRN NC(=O)c1nc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)no1 ZINC000049793022 221028198 /nfs/dbraw/zinc/02/81/98/221028198.db2.gz MGZSIZGOSXVCNX-UHFFFAOYSA-N 0 0 356.304 2.235 1 0 FEAFRN CC[C@@H]1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](O)[C@H]1C ZINC000058539463 221120994 /nfs/dbraw/zinc/12/09/94/221120994.db2.gz KRERBZWVTNUEMD-KNHMANMVSA-N 0 0 352.822 2.293 1 0 FEAFRN O=C(Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1)Nc1cccc(Cl)c1 ZINC000061926440 221137127 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FEAFRN O=C(CCn1cnc2ccccc21)N1CCc2cccc3c2[C@H]1CNC3=O ZINC000045364223 581101254 /nfs/dbraw/zinc/10/12/54/581101254.db2.gz FGLHZNPVUKEYLX-GOSISDBHSA-N 0 0 360.417 2.296 1 0 FEAFRN Cc1ccc(N(C(=O)[C@@H]2CCCO2)[C@@H]2C=CS(=O)(=O)C2)cc1Cl ZINC000004111022 219543573 /nfs/dbraw/zinc/54/35/73/219543573.db2.gz BWJGKXSXCKFCJH-HIFRSBDPSA-N 0 0 355.843 2.471 3 0 FEAFRN CC(C)C[C@@H](CO)N1CCN(C(=O)c2ccc(Cl)cc2)CCC1=O ZINC000013111153 220057555 /nfs/dbraw/zinc/05/75/55/220057555.db2.gz QBVIVPWKJQMVMX-INIZCTEOSA-N 0 0 352.862 2.422 3 0 FEAFRN CCCCCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3N(C)C2=O)cc1 ZINC000013111122 220057741 /nfs/dbraw/zinc/05/77/41/220057741.db2.gz RSXRKAGCCDDONS-XWTMOSNGSA-N 0 0 368.433 2.388 1 0 FEAFRN Cc1ccc(NC(=O)COC(=O)[C@@H]2[C@@H]3C(=O)O[C@H]4C[C@@H]2C[C@@H]34)cc1Cl ZINC000013517056 220070798 /nfs/dbraw/zinc/07/07/98/220070798.db2.gz QDSLCHJCYYXTEW-QOWYLKOSSA-N 0 0 363.797 2.328 1 0 FEAFRN COCCO[C@H]1c2c(ncn2Cc2ccc(OC)cc2)N=CN(C)N1C ZINC000013559513 220073776 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NC(=O)c1ccc(N2CCCCC2)c(N2C(=O)[C@@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)c1 ZINC000001150014 132252416 /nfs/dbraw/zinc/25/24/16/132252416.db2.gz PZLHHNNDLKIJFJ-VUWOVVPOSA-N 0 0 365.433 2.087 1 0 FEAFRN COc1cncc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c32)c1 ZINC000073219074 221561847 /nfs/dbraw/zinc/56/18/47/221561847.db2.gz ACKXXKJTODHUOX-UHFFFAOYSA-N 0 0 356.411 2.017 1 0 FEAFRN CNC(=O)/C=C1/COc2cc(OS(=O)(=O)c3cccc(F)c3)ccc21 ZINC000095585611 221964716 /nfs/dbraw/zinc/96/47/16/221964716.db2.gz AUFKYCBIOQDOHP-XFFZJAGNSA-N 0 0 363.366 2.115 1 0 FEAFRN CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1[C@@H](CC(=O)[O-])[NH2+]CC[C@@H](C)CC(C)C ZINC000103296924 222333410 /nfs/dbraw/zinc/33/34/10/222333410.db2.gz PQWSTYMWWPTFKP-DWPWVGJLSA-N 0 0 373.490 2.383 1 0 FEAFRN [NH3+][C@@H]1C[C@H]2CC[C@@H](C1)N2c1nc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000102103716 222290091 /nfs/dbraw/zinc/29/00/91/222290091.db2.gz RWFIYXVDRNEYKO-WLLOZRIZSA-N 0 0 372.400 2.027 1 0 FEAFRN COc1cc2c(cc1O)[C@@H]1O[C@@H](O)c3c4c(ccc3[C@@H]1N(C)CC2)OCO4 ZINC000015257555 571737930 /nfs/dbraw/zinc/73/79/30/571737930.db2.gz DPRSKEMBOBQDJV-CMKODMSKSA-N 0 0 371.389 2.421 1 0 endogenous,in-man FEAFRN [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100388595 574418341 /nfs/dbraw/zinc/41/83/41/574418341.db2.gz BGRHKFBIXDCYKR-INIZCTEOSA-N 0 0 367.405 2.387 1 0 endogenous,in-vitro FEAFRN C[C@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1 ZINC000002923856 539356808 /nfs/dbraw/zinc/35/68/08/539356808.db2.gz JDHMBNGUALYYBZ-DOTOQJQBSA-N 0 0 371.547 2.124 1 0 FEAFRN CNC(=[NH2+])N1C=C[C@@H]2CC[C@@H]3[C@H](O)C(C(=O)[O-])=C4C[C@H]5CC[C@@H](C)[C@]43[C@]52C1 ZINC000103524903 291049589 /nfs/dbraw/zinc/04/95/89/291049589.db2.gz SYMFDMQOTJVAQF-AIWLITPLSA-N 0 0 371.481 2.174 1 0 biogenic,in-vitro FEAFRN COc1ccc2c(c1)[C@H](O)[C@H]([C@H]1COc3ccc(OC)cc3[C@H]1O)CO2 ZINC000013376919 291052443 /nfs/dbraw/zinc/05/24/43/291052443.db2.gz ANVSINVPZBSBDR-NFQUHZNNSA-N 0 0 358.390 2.488 1 0 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BSEKDHRYMZTILL-XLIONFOSSA-N 0 0 372.373 2.314 1 0 in-vitro FEAFRN COc1ccc2[nH]c([S@@](=O)Cc3ncc(C)c(OC)c3CO)nc2c1 ZINC000095617656 571795329 /nfs/dbraw/zinc/79/53/29/571795329.db2.gz IGVYIWUGJPECAJ-RUZDIDTESA-N 0 0 361.423 2.084 1 0 endogenous,world FEAFRN CC1=C2CC(=O)O[C@H]3C[C@@H]4[C@H](C)CC(=O)[C@]5(O)O[C@@H](C1=O)[C@H]([C@@]45C)[C@]23C ZINC000100781988 571836588 /nfs/dbraw/zinc/83/65/88/571836588.db2.gz WKNPIBKVHHVICI-XPEHBQPYSA-N 0 0 360.406 2.029 1 0 endogenous,in-man FEAFRN C[C@@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1 ZINC000002923859 539356613 /nfs/dbraw/zinc/35/66/13/539356613.db2.gz JDHMBNGUALYYBZ-NVXWUHKLSA-N 0 0 371.547 2.124 1 0 FEAFRN CN1CCc2cc3c(cc2[C@@]12Cc1ccc4c(c1C(=O)O2)OCO4)OCO3 ZINC000014513945 291049616 /nfs/dbraw/zinc/04/96/16/291049616.db2.gz FMSAUXVLMOWFGE-FQEVSTJZSA-N 0 0 367.357 2.198 1 0 biogenic,in-vitro FEAFRN C[C@H]1[C@H](O)CC[C@H]2C[C@@H]([C@H](O)CCCCCC[C@@H](O)CC(=O)[O-])CC[N@H+]12 ZINC000085488267 291053331 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CCOC(=O)c1cnn(C[C@@H](C)O)c1NC(=O)Nc1ccc(F)cc1 ZINC000040876008 208273014 /nfs/dbraw/zinc/27/30/14/208273014.db2.gz ZOERPVMMWZPYGS-SNVBAGLBSA-N 0 0 350.350 2.224 1 0 FEAFRN CCN1[C@H](C(=O)NCc2ccc(Cl)cc2Cl)CCS1(=O)=O ZINC000043205874 208302719 /nfs/dbraw/zinc/30/27/19/208302719.db2.gz SGWFKHIYRPWFOP-LBPRGKRZSA-N 0 0 351.255 2.034 1 0 FEAFRN CCCCn1c(-c2cccc(OC)c2)cn2c1nc1c2c(=O)[nH]c(=O)n1C ZINC000045299584 208329085 /nfs/dbraw/zinc/32/90/85/208329085.db2.gz QRAORASUVBBVSN-UHFFFAOYSA-N 0 0 367.409 2.152 1 0 FEAFRN CCCCn1c(-c2ccc(C)cc2)cn2c1nc1c2c(=O)[nH]c(=O)n1C ZINC000045284402 208329263 /nfs/dbraw/zinc/32/92/63/208329263.db2.gz UGPDOTHOCJYPEY-UHFFFAOYSA-N 0 0 351.410 2.452 1 0 FEAFRN CCCn1c(=O)c2nc(Cc3ccccc3)[nH]c2n(C[C@@H]2CCCO2)c1=O ZINC000045385299 208330713 /nfs/dbraw/zinc/33/07/13/208330713.db2.gz DKNCBLDJWHXXIC-HNNXBMFYSA-N 0 0 368.437 2.066 1 0 FEAFRN CCCCCCSc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO ZINC000084712063 208962520 /nfs/dbraw/zinc/96/25/20/208962520.db2.gz FCQJOWHNOOLVAM-WQLSENKSSA-N 0 0 363.487 2.297 1 0 FEAFRN NC(=O)c1cc(NC(=O)/C=C/c2cccs2)ccc1N1CCOCC1 ZINC000029128697 132919823 /nfs/dbraw/zinc/91/98/23/132919823.db2.gz LXRQFSNLMAMQMX-GQCTYLIASA-N 0 0 357.435 2.336 1 0 FEAFRN CN1[C@H](C(=O)NCc2ccc(Cl)cc2Cl)CCCS1(=O)=O ZINC000095565186 209079899 /nfs/dbraw/zinc/07/98/99/209079899.db2.gz NISRPTDTMJILRA-LBPRGKRZSA-N 0 0 351.255 2.034 1 0 FEAFRN O=C(N[C@@H]1C2CC[NH+](CC2)[C@H]1Cc1cccnc1)c1ccc([O-])c(F)c1 ZINC000095571757 209080026 /nfs/dbraw/zinc/08/00/26/209080026.db2.gz RWGCYZQZMFBNFU-PKOBYXMFSA-N 0 0 355.413 2.362 1 0 FEAFRN COC(Cn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1C)OC ZINC000095557627 209080741 /nfs/dbraw/zinc/08/07/41/209080741.db2.gz JWEUOCPJVILADH-UHFFFAOYSA-N 0 0 374.481 2.474 1 0 FEAFRN CN1Cc2c3c(cc(O)c2[C@H]2[C@@H]1c1cc4c(cc1C[C@@H]2O)OCO4)OCO3 ZINC000014922999 291049576 /nfs/dbraw/zinc/04/95/76/291049576.db2.gz RWDWPBLTGUWECU-NXXSPTCGSA-N 0 0 369.373 2.037 1 0 biogenic,in-vitro FEAFRN 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ZINC000058590577 208585849 /nfs/dbraw/zinc/58/58/49/208585849.db2.gz BWYFHSOMGYSIKJ-SFHVURJKSA-N 0 0 353.401 2.282 1 0 FEAFRN C[C@@H](O)c1nccc(N2[C@H](C)CN(c3nc4ccncc4o3)C[C@@H]2C)n1 ZINC000013472178 132867984 /nfs/dbraw/zinc/86/79/84/132867984.db2.gz FXGPTHJUNMZVSD-FRRDWIJNSA-N 0 0 354.414 2.170 1 0 FEAFRN CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc(F)c4)c3c2)CC1 ZINC000064447576 136133187 /nfs/dbraw/zinc/13/31/87/136133187.db2.gz VBHJSCJOUYCRKP-UHFFFAOYSA-N 0 0 374.441 2.287 1 0 FEAFRN O=C(NCc1ccc2c(c1)OCO2)c1cnc2ccc(Cl)cn2c1=O ZINC000095577901 209081917 /nfs/dbraw/zinc/08/19/17/209081917.db2.gz BCZINSDXRUDUOM-UHFFFAOYSA-N 0 0 357.753 2.007 1 0 FEAFRN O=C1CC2(CCCC2)Oc2cc(OC[C@@H](O)CN3CCOCC3)ccc21 ZINC000095589947 209083373 /nfs/dbraw/zinc/08/33/73/209083373.db2.gz FCNKPQDTPMQTLR-HNNXBMFYSA-N 0 0 361.438 2.037 1 0 FEAFRN CC[C@H](CCc1ccccc1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O ZINC000008552722 581097489 /nfs/dbraw/zinc/09/74/89/581097489.db2.gz GLTBEVKCDJQDEE-FCGDIQPGSA-N 0 0 360.454 2.030 1 0 FEAFRN C[C@@H]1C(=O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@]1(CO[C@H](O)C1)O2 ZINC000095912784 291052552 /nfs/dbraw/zinc/05/25/52/291052552.db2.gz DLRAPJNZWMSBAN-NXWMFKFLSA-N 0 0 352.471 2.425 1 0 biogenic,in-vitro FEAFRN N=C1N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12 ZINC000103253330 209251142 /nfs/dbraw/zinc/25/11/42/209251142.db2.gz FECKRAVCIHUDOA-QOKNQOGYSA-N 0 0 355.369 2.225 1 0 FEAFRN C[C@H]1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC[C@H]1C(=O)OC[C@H]1O ZINC000096935361 209162451 /nfs/dbraw/zinc/16/24/51/209162451.db2.gz LNWUDQLCSLNXLR-JVJRNQPISA-N 0 0 354.487 2.122 1 0 FEAFRN C[C@]12C[C@H](c3ccoc3)OC(=O)[C@H]1CC[C@@]13COC(=O)[C@@H]1C=C[C@@H](O)[C@@H]32 ZINC000096933111 209162419 /nfs/dbraw/zinc/16/24/19/209162419.db2.gz MYHFDQGUNLKIHV-ODESWZHGSA-N 0 0 358.390 2.390 1 0 FEAFRN COc1ccc(C[C@@]2(O)COc3cc(OC)c(OC)c(OC)c3C2=O)cc1 ZINC000096905619 209159788 /nfs/dbraw/zinc/15/97/88/209159788.db2.gz XPJYOBQMHUPHPG-HXUWFJFHSA-N 0 0 374.389 2.270 1 0 FEAFRN COc1ccc(Oc2ncc3nc(C)c(=O)n(C[C@H]4CCCO4)c3n2)cc1 ZINC000004238816 207007860 /nfs/dbraw/zinc/00/78/60/207007860.db2.gz PGDKVTCOLLCAMC-OAHLLOKOSA-N 0 0 368.393 2.475 1 0 FEAFRN O=C(NC[C@@H]1CCCN1S(=O)(=O)c1cccs1)c1cccc(F)c1 ZINC000004569532 207029773 /nfs/dbraw/zinc/02/97/73/207029773.db2.gz CQZYNVWIXAWHCE-AWEZNQCLSA-N 0 0 368.455 2.470 3 0 FEAFRN C[C@@H](NC(=O)Cn1ncc2ccsc2c1=O)c1ccc2c(c1)OCCO2 ZINC000005036007 207074619 /nfs/dbraw/zinc/07/46/19/207074619.db2.gz FUPABUHJOINFIG-LLVKDONJSA-N 0 0 371.418 2.107 1 0 FEAFRN O=C1NCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(COC1=O)N2 ZINC000013580059 207468404 /nfs/dbraw/zinc/46/84/04/207468404.db2.gz ZVZSTOGIGQSSHH-NSHDSACASA-N 0 0 365.158 2.310 1 0 FEAFRN [NH3+][C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)CS(=O)(=O)[O-] ZINC000040404080 208252881 /nfs/dbraw/zinc/25/28/81/208252881.db2.gz RBIRHCWDVXRVGI-ZDUSSCGKSA-N 0 0 364.423 2.413 1 0 FEAFRN CCCCOC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)O2 ZINC000043553144 208307332 /nfs/dbraw/zinc/30/73/32/208307332.db2.gz BJLOPVKFECOISX-OOSNJVJTSA-N 0 0 355.434 2.354 1 0 FEAFRN COc1cc(OC)cc([C@H]2C3=C(CNC3=O)Nc3cc4c(cc32)OCO4)c1 ZINC000042877972 208298962 /nfs/dbraw/zinc/29/89/62/208298962.db2.gz XCRKSPBKKOOBEO-GOSISDBHSA-N 0 0 366.373 2.374 1 0 FEAFRN COCCCn1c2[nH]c(-c3ccccc3)nc2c(=O)n(CC(C)C)c1=O ZINC000043080405 208299464 /nfs/dbraw/zinc/29/94/64/208299464.db2.gz IINOXNCFEARFFC-UHFFFAOYSA-N 0 0 356.426 2.246 1 0 FEAFRN CCCc1c(C(=O)NC[C@H]([NH3+])C(=O)[O-])[nH]c2cccc(Br)c21 ZINC000043061576 208301566 /nfs/dbraw/zinc/30/15/66/208301566.db2.gz DQDMIAPFCSIMAY-JTQLQIEISA-N 0 0 368.231 2.025 1 0 FEAFRN CN1C(=N)N[C@](c2ccncc2)(c2cccc(-c3cccnc3F)c2)C1=O ZINC000049067889 208413460 /nfs/dbraw/zinc/41/34/60/208413460.db2.gz CMYIUDXGRYVNQW-HXUWFJFHSA-N 0 0 361.380 2.313 1 0 FEAFRN CC(C)NC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccccn1 ZINC000095567371 132215568 /nfs/dbraw/zinc/21/55/68/132215568.db2.gz VLZSOFFJGXHIAQ-AABGKKOBSA-N 0 0 366.465 2.349 1 0 FEAFRN O=C1c2ccccc2C(=O)N1CCN1CCN(c2cc(F)cc(F)c2)CC1 ZINC000169335043 132261643 /nfs/dbraw/zinc/26/16/43/132261643.db2.gz TUVWNSPSSUFMFS-UHFFFAOYSA-N 0 0 371.387 2.383 1 0 FEAFRN [NH3+][C@@H]1CCCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000003800455 132385720 /nfs/dbraw/zinc/38/57/20/132385720.db2.gz PFXDGXLZRNKZKL-SECBINFHSA-N 0 0 363.364 2.240 1 0 FEAFRN COCCn1nnnc1[C@H](CC(C)C)N1CCN(c2ccccc2)CC1 ZINC000059938782 136132267 /nfs/dbraw/zinc/13/22/67/136132267.db2.gz WHDKLFODOGMKDK-SFHVURJKSA-N 0 0 358.490 2.229 3 0 FEAFRN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCC([NH2+]C)CC3)c(F)c21 ZINC000066251712 136136798 /nfs/dbraw/zinc/13/67/98/136136798.db2.gz SDKJNFDLIXILMY-UHFFFAOYSA-N 0 0 365.380 2.186 1 0 FEAFRN [NH3+][C@@H](CCC(=O)Nc1ccc(OCC(=O)c2ccccc2)cc1)C(=O)[O-] ZINC000040918029 581098958 /nfs/dbraw/zinc/09/89/58/581098958.db2.gz JXSYVANIFASLIX-INIZCTEOSA-N 0 0 356.378 2.079 1 0 in-vivo FEAFRN C[C@H]1CCCC[C@@H]1NC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1 ZINC000002923861 539356791 /nfs/dbraw/zinc/35/67/91/539356791.db2.gz JDHMBNGUALYYBZ-RDJZCZTQSA-N 0 0 371.547 2.124 1 0 FEAFRN COc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)cc1 ZINC000002940177 539356935 /nfs/dbraw/zinc/35/69/35/539356935.db2.gz MUEZETKLRYQVGH-KRWDZBQOSA-N 0 0 360.435 2.020 1 0 FEAFRN C[N+]1=C(Cc2ccc3c(c2C(=O)[O-])OCO3)c2cc3c(cc2CC1)OCO3 ZINC000033832249 291053678 /nfs/dbraw/zinc/05/36/78/291053678.db2.gz FCKNGGXEBKSQGK-UHFFFAOYSA-O 0 0 368.365 2.072 1 0 biogenic,in-vitro FEAFRN CC(C)(C)NC(=O)[C@@H]1c2ccccc2OCC(=O)N1Cc1ccccn1 ZINC000169340858 209520593 /nfs/dbraw/zinc/52/05/93/209520593.db2.gz SXYRIBZATNBERJ-SFHVURJKSA-N 0 0 353.422 2.459 3 0 FEAFRN CCO[C@H]1C([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)[C@@]1(C)O ZINC000143049159 209380049 /nfs/dbraw/zinc/38/00/49/209380049.db2.gz KJUPSCHIFMZADG-HOCLYGCPSA-N 0 0 370.837 2.062 1 0 FEAFRN CS(=O)(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1 ZINC000103224349 209249322 /nfs/dbraw/zinc/24/93/22/209249322.db2.gz LSAATOAIMHPTGE-XYOKQWHBSA-N 0 0 364.473 2.164 1 0 FEAFRN CCC[C@]1(Cc2cc(OC)c(OC)c(OC)c2)C(=O)NC(=S)N=C1N ZINC000103169224 209246702 /nfs/dbraw/zinc/24/67/02/209246702.db2.gz PBNNGMYUPPYEFX-QGZVFWFLSA-N 0 0 365.455 2.023 1 0 FEAFRN Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1ccc(Cl)cc1Cl ZINC000101958665 209231795 /nfs/dbraw/zinc/23/17/95/209231795.db2.gz ILZDKBKYGIHZCG-FUNVUKJBSA-N 0 0 353.209 2.321 1 0 FEAFRN COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)cc1 ZINC000096928855 209162839 /nfs/dbraw/zinc/16/28/39/209162839.db2.gz HJWWGJBIXYZPOQ-UHFFFAOYSA-N 0 0 354.815 2.177 1 0 FEAFRN O=C1OC[C@H]([C@H](O)c2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2 ZINC000014637217 220128011 /nfs/dbraw/zinc/12/80/11/220128011.db2.gz NHMODCAASJDQKF-BIENJYKASA-N 0 0 370.357 2.209 1 0 in-vitro FEAFRN Cc1cc(O)c(CO)c2c1C(=O)Oc1c(C)c3c(c(O)c1O2)C(=O)OC3 ZINC000014653238 220128715 /nfs/dbraw/zinc/12/87/15/220128715.db2.gz FXSNMBKDCKMTHJ-UHFFFAOYSA-N 0 0 358.302 2.202 1 0 FEAFRN [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-] ZINC000004391809 207018754 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FEAFRN CC(C)(C)N(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 ZINC000028119247 207950138 /nfs/dbraw/zinc/95/01/38/207950138.db2.gz SNZFPJKJRMLBIT-UHFFFAOYSA-N 0 0 351.834 2.171 1 0 FEAFRN NC(=O)Nc1cn(-c2ccc(-c3ccc(O)cc3)c(Cl)c2)nc1C(N)=O ZINC000029057028 207981804 /nfs/dbraw/zinc/98/18/04/207981804.db2.gz PWIMNIIIHHNFLT-UHFFFAOYSA-N 0 0 371.784 2.488 1 0 FEAFRN Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(S(C)(=O)=O)ccc32)n[nH]1 ZINC000040394748 208251361 /nfs/dbraw/zinc/25/13/61/208251361.db2.gz OBZDHAOQBXMXPM-UHFFFAOYSA-N 0 0 361.427 2.156 1 0 FEAFRN CCOCCCOC(=O)c1cc(CO)cc(C(=O)OCCCOCC)c1 ZINC000040834479 208269799 /nfs/dbraw/zinc/26/97/99/208269799.db2.gz XTDVZPLNKCJTIE-UHFFFAOYSA-N 0 0 368.426 2.346 1 0 FEAFRN CN1CCCC[C@@]1(C)C1=NC(C(=O)NCc2ccc(F)cc2)C(=O)C(=O)N1 ZINC000043010123 208297151 /nfs/dbraw/zinc/29/71/51/208297151.db2.gz DWCBYHSUKCYVPJ-IBGZPJMESA-N 0 0 374.416 2.288 1 0 FEAFRN CN(C)c1ccccc1-c1cccc2[nH]c(C(=O)NC[C@H]([NH3+])C(=O)[O-])cc21 ZINC000043070431 208300724 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Cc1cccc(S(=O)(=O)c2n[nH]c3ccc(N4CCN(C)CC4)cc32)c1 ZINC000003820937 132385739 /nfs/dbraw/zinc/38/57/39/132385739.db2.gz HEZHVAQOQZFYKP-UHFFFAOYSA-N 0 0 370.478 2.456 1 0 FEAFRN Nc1nc(N)c2nc(CN3c4ccccc4C[C@@H]4C=CC=C[C@@H]43)cnc2n1 ZINC000064373053 136133116 /nfs/dbraw/zinc/13/31/16/136133116.db2.gz FSFDVEWPOBJBGK-WFASDCNBSA-N 0 0 357.421 2.258 1 0 FEAFRN CC(C)(CNC(=O)c1cnc(N2CCC(CO)CC2)cn1)c1ccccc1 ZINC000028882493 136153566 /nfs/dbraw/zinc/15/35/66/136153566.db2.gz BVJNKIJCWGTNAL-UHFFFAOYSA-N 0 0 368.481 2.393 1 0 FEAFRN OCCS[C@H]1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1O ZINC000095911201 291054921 /nfs/dbraw/zinc/05/49/21/291054921.db2.gz VKKARASAKMNKCK-ULQDDVLXSA-N 0 0 350.392 2.065 1 0 biogenic,in-vitro FEAFRN O=C([O-])[C@@H]1Cc2cn(cn2)CCCCOc2ccc(Cl)c(c2)C(=O)N1 ZINC000103260935 209251251 /nfs/dbraw/zinc/25/12/51/209251251.db2.gz CNVZYIOAIFJZCD-HNNXBMFYSA-N 0 0 363.801 2.135 1 0 FEAFRN N=C1N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12 ZINC000103253332 209250862 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CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)[C@H]3CCOC3)CC2)no1 ZINC000071330094 208762284 /nfs/dbraw/zinc/76/22/84/208762284.db2.gz ADIUSHICVCCMIJ-ZDUSSCGKSA-N 0 0 364.446 2.075 1 0 FEAFRN C[C@@H](C(=O)N1C[C@H](C)O[C@@H](C)C1)N1CCN(c2ccccc2Cl)CC1 ZINC000102326610 132234991 /nfs/dbraw/zinc/23/49/91/132234991.db2.gz QZSPCUHRAOVRIO-JYJNAYRXSA-N 0 0 365.905 2.486 1 0 FEAFRN O=c1cc(Nc2ccccc2Nc2ccc(N3CCCCC3)nn2)[nH][nH]1 ZINC000169310447 132261516 /nfs/dbraw/zinc/26/15/16/132261516.db2.gz VJCJIBKNIYAJEJ-UHFFFAOYSA-N 0 0 351.414 2.456 1 0 FEAFRN COCCn1nnnc1[C@@H](CC(C)C)N1CCN(c2ccccc2)CC1 ZINC000059938783 136132241 /nfs/dbraw/zinc/13/22/41/136132241.db2.gz WHDKLFODOGMKDK-GOSISDBHSA-N 0 0 358.490 2.229 3 0 FEAFRN CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccccc4F)c3c2)CC1 ZINC000064448686 136133160 /nfs/dbraw/zinc/13/31/60/136133160.db2.gz PGWCUSVMUGTCQQ-UHFFFAOYSA-N 0 0 374.441 2.287 1 0 FEAFRN C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)CC(C)=C1C(=O)C=C(C)[C@@H]12 ZINC000013326080 291047243 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Cc1ccc(NC(=O)CC2C(=O)Nc3ccccc3S2(=O)=O)cc1C ZINC000005721973 207112996 /nfs/dbraw/zinc/11/29/96/207112996.db2.gz TYKMYTNMJZZHHO-MRXNPFEDSA-N 0 0 358.419 2.427 1 0 FEAFRN OC[C@H]1O[C@@H](n2cnc3cc4cc(Cl)c(Cl)cc4cc32)[C@H](O)[C@@H]1O ZINC000005932825 207123026 /nfs/dbraw/zinc/12/30/26/207123026.db2.gz HEBAESRDPFMSOL-KLHDSHLOSA-N 0 0 369.204 2.108 1 0 FEAFRN COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)n2nc(C)cc2C)cc1 ZINC000006471997 207141755 /nfs/dbraw/zinc/14/17/55/207141755.db2.gz MLDTWHQDVJCCLT-MRXNPFEDSA-N 0 0 363.439 2.002 3 0 FEAFRN COCCO[C@@H]1c2c(ncn2Cc2ccc(OC)cc2)N=CN(C)N1C ZINC000013559514 207467421 /nfs/dbraw/zinc/46/74/21/207467421.db2.gz XVQWTNYKFPHMFD-GOSISDBHSA-N 0 0 359.430 2.054 1 0 FEAFRN CC(C)C[C@H](NC(=O)OCC1CCCCC1)C(=O)N[C@H]1CCN(C#N)C1 ZINC000028353877 207960327 /nfs/dbraw/zinc/96/03/27/207960327.db2.gz OKLPVFARCIJZFH-IRXDYDNUSA-N 0 0 364.490 2.379 1 0 FEAFRN COc1ccc2c(c1)OC[C@@]1(O)c3ccc4c(c3O[C@@H]21)C[C@H](O)C(C)(C)O4 ZINC000029042090 207982036 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C[C@@H](C(=O)/N=c1/sc2ccccc2n1C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000018205948 263373193 /nfs/dbraw/zinc/37/31/93/263373193.db2.gz CCKDKMSKFQFKFL-BDBXCFIQSA-N 0 0 369.446 2.007 1 0 FEAFRN CO[C@@H]1C[C@H]2[C@H](CC(=O)c3ccc(O)cc3)C[C@](C)(O)[C@H]2[C@@H](OC)O1 ZINC000095912365 291050790 /nfs/dbraw/zinc/05/07/90/291050790.db2.gz PVROCOPQOJHZLO-KUTLLIBZSA-N 0 0 350.411 2.334 1 0 biogenic,in-vitro FEAFRN COc1cc([C@@H]2c3cc(OC)c(OC)cc3C[C@H](CO)[C@H]2CO)ccc1O ZINC000014435312 291051659 /nfs/dbraw/zinc/05/16/59/291051659.db2.gz PDWZFAROGANMAJ-IUSZMWJPSA-N 0 0 374.433 2.323 1 0 biogenic,in-vitro FEAFRN C[NH+](C)C[C@@H]1CCN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2)C1 ZINC000103284824 209251953 /nfs/dbraw/zinc/25/19/53/209251953.db2.gz AJMHCOJNYWOETP-ZDUSSCGKSA-N 0 0 355.438 2.423 1 0 FEAFRN [NH3+][C@H]1C[C@H]2CC[C@@H](C1)N2c1nc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000101764161 209230895 /nfs/dbraw/zinc/23/08/95/209230895.db2.gz RWFIYXVDRNEYKO-YHPBZONMSA-N 0 0 372.400 2.027 1 0 FEAFRN 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ZINC000040863311 211761819 /nfs/dbraw/zinc/76/18/19/211761819.db2.gz CKBIVADBUPGTKI-IEZWGBDMSA-N 0 0 372.373 2.370 1 0 FEAFRN C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cn1)C(F)(F)F ZINC000013760246 211058940 /nfs/dbraw/zinc/05/89/40/211058940.db2.gz SLMMALQKIRTOFC-CQSZACIVSA-N 0 0 374.340 2.166 1 0 FEAFRN COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccc(OC)cc1 ZINC000013478444 211035694 /nfs/dbraw/zinc/03/56/94/211035694.db2.gz MGQWXBZRKHHHKJ-AWEZNQCLSA-N 0 0 367.398 2.195 1 0 FEAFRN C[C@H]1CCCCN1C(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000004479657 210530570 /nfs/dbraw/zinc/53/05/70/210530570.db2.gz SRJDLWQYOPSOMA-UONOGXRCSA-N 0 0 359.426 2.147 3 0 FEAFRN CCCc1cc(=O)[nH]c(N2NC(C)=C[C@@H]2NC(=O)c2ccccc2Cl)n1 ZINC000066258281 221242614 /nfs/dbraw/zinc/24/26/14/221242614.db2.gz HUBQUXNJBHOMAK-OAHLLOKOSA-N 0 0 373.844 2.360 1 0 FEAFRN O=C1C[C@@H](c2ccccc2F)C(=O)N1CN1CCN(c2ccccc2)CC1 ZINC000103010132 132236212 /nfs/dbraw/zinc/23/62/12/132236212.db2.gz RGHUTFTYDHDSGK-SFHVURJKSA-N 0 0 367.424 2.448 1 0 FEAFRN O=C(Nc1ccc(Cl)cc1)c1noc2ncnc(N3CCOCC3)c21 ZINC000021540277 132901190 /nfs/dbraw/zinc/90/11/90/132901190.db2.gz FKSMXMNVHBPORV-UHFFFAOYSA-N 0 0 359.773 2.360 1 0 FEAFRN O=C(NCCN1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1 ZINC000064527520 136133257 /nfs/dbraw/zinc/13/32/57/136133257.db2.gz WJGSEALZNJBISL-UHFFFAOYSA-N 0 0 362.836 2.426 1 0 FEAFRN O=c1cc(N2CCOCC2)nc(Cc2nc3cc(F)ccc3n2C2CC2)[nH]1 ZINC000068249672 136137711 /nfs/dbraw/zinc/13/77/11/136137711.db2.gz MTHPQWCRVGFTAP-UHFFFAOYSA-N 0 0 369.400 2.021 1 0 FEAFRN COc1cc(C)c2nc3n[nH]c(C)c3c(NC[C@H]3CN(C)CCO3)c2c1 ZINC000073167792 221560916 /nfs/dbraw/zinc/56/09/16/221560916.db2.gz WRGKRLZCNHYJOI-AWEZNQCLSA-N 0 0 355.442 2.479 1 0 FEAFRN CS(=O)(=O)c1ccc([C@H](CC2CCCC2)C(=O)NC(N)=S)cc1 ZINC000095552211 221959678 /nfs/dbraw/zinc/95/96/78/221959678.db2.gz QNOUVBQVUJHASU-AWEZNQCLSA-N 0 0 354.497 2.114 1 0 FEAFRN CCc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(Cc3ccccc3)n2)cc1 ZINC000096282736 222110627 /nfs/dbraw/zinc/11/06/27/222110627.db2.gz GALGVCVIHIDPGV-UHFFFAOYSA-N 0 0 373.416 2.115 1 0 FEAFRN CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] ZINC000096913458 222139272 /nfs/dbraw/zinc/13/92/72/222139272.db2.gz SYAVBZYFJSGREZ-UHFFFAOYSA-N 0 0 370.205 2.321 1 0 FEAFRN Cc1cc(C2=NO[C@H]3C(=O)N(c4ccccc4)C(O)=C23)c([S@](C)=O)s1 ZINC000100205259 222238586 /nfs/dbraw/zinc/23/85/86/222238586.db2.gz VFGMJZZXZCHQKS-QQERXFAXSA-N 0 0 374.443 2.086 2 0 FEAFRN COc1cc2nc(COc3ccc(Cl)cc3)n(N)c(=O)c2cc1OC ZINC000103200443 222324450 /nfs/dbraw/zinc/32/44/50/222324450.db2.gz UBJXFENMCQKCME-UHFFFAOYSA-N 0 0 361.785 2.360 1 0 FEAFRN CCCn1c2[nH]c(C3=CC(C)(C)N(O)C3(C)C)nc2c(=O)n(CCC)c1=O ZINC000101485398 222276084 /nfs/dbraw/zinc/27/60/84/222276084.db2.gz GYMKCPNKUNQKQT-UHFFFAOYSA-N 0 0 374.465 2.308 1 0 FEAFRN CCOC(=O)[C@@]1(C)N[C@H](c2ccco2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000169294348 222556878 /nfs/dbraw/zinc/55/68/78/222556878.db2.gz ZGZCDLPPASRPHK-NLDJYOPPSA-N 0 0 368.389 2.052 1 0 FEAFRN C[C@@H]1Cc2ccccc2N1C(=O)CCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000169293965 222557752 /nfs/dbraw/zinc/55/77/52/222557752.db2.gz FCWGUNZWNNQXGH-YYUMVQMSSA-N 0 0 350.418 2.161 1 0 FEAFRN O=C(c1ccc2c(c1)OCO2)[C@@H]1CO[C@H](c2ccc3c(c2)OCO3)[C@@H]1CO ZINC000014435832 571705830 /nfs/dbraw/zinc/70/58/30/571705830.db2.gz RZIWMSJDPYUACC-ARGWCVDVSA-N 0 0 370.357 2.323 1 0 endogenous,in-man FEAFRN CC(=O)Nc1cc(-c2cccc(N(C)C)n2)nc(-n2nc(C)cc2C)n1 ZINC000040422932 581093577 /nfs/dbraw/zinc/09/35/77/581093577.db2.gz PZIMFNJQILPVJP-UHFFFAOYSA-N 0 0 351.414 2.366 1 0 FEAFRN O=C1C=CC[C@H](/C=C/C[C@H](O)C[C@@H](O)C[C@@H](O)/C=C/c2ccccc2)O1 ZINC000014947607 291054395 /nfs/dbraw/zinc/05/43/95/291054395.db2.gz HDJDRGQCGAWPGK-KUSHCJQLSA-N 0 0 358.434 2.381 1 0 biogenic,in-vitro FEAFRN CCOC(=O)C1=CN(CC)S(=O)(=O)N[C@H]1c1ccc2ccccc2c1 ZINC000061958851 212028247 /nfs/dbraw/zinc/02/82/47/212028247.db2.gz DZKZWHOSZVETMA-KRWDZBQOSA-N 0 0 360.435 2.498 3 0 FEAFRN COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@@H](C)N1C[C@H](C)O[C@@H](C)C1 ZINC000013146724 220059685 /nfs/dbraw/zinc/05/96/85/220059685.db2.gz PETTUSLHKJQRDZ-RWMBFGLXSA-N 0 0 359.426 2.391 1 0 FEAFRN Nn1c(CS(=O)(=O)Cc2ccc(Cl)cc2)nnc1-c1ccccc1 ZINC000040409084 211745143 /nfs/dbraw/zinc/74/51/43/211745143.db2.gz LVEWEMHZYRVMIU-UHFFFAOYSA-N 0 0 362.842 2.427 1 0 FEAFRN O=C(Cc1ccc(F)cc1)N1CCC2(CC1)N=C(c1ccccc1)C(=O)N2 ZINC000020556385 211288251 /nfs/dbraw/zinc/28/82/51/211288251.db2.gz NDINBMHTMZTAMR-UHFFFAOYSA-N 0 0 365.408 2.306 1 0 FEAFRN O=C([O-])[C@@H]1C[C@H]2C[C@@H]([C@H](Cc3nn[nH]n3)c3ccccc3)CC[C@H]2C[NH2+]1 ZINC000013756250 211058447 /nfs/dbraw/zinc/05/84/47/211058447.db2.gz IBSIVKVUENWMSI-SIRPWMCASA-N 0 0 355.442 2.005 1 0 FEAFRN O=C(Cc1cnn2c1n[n+]([O-])c1ccc(Cl)cc12)Oc1ccccc1 ZINC000013492643 211035846 /nfs/dbraw/zinc/03/58/46/211035846.db2.gz JWMYOPWUWOFTJX-UHFFFAOYSA-N 0 0 354.753 2.317 1 0 FEAFRN COc1ccc(OC)c([C@H]2CCc3cnc4nc(N)nc(N)c4c3C2)c1 ZINC000001661566 210366296 /nfs/dbraw/zinc/36/62/96/210366296.db2.gz KSDUJWSZZMWRBN-JTQLQIEISA-N 0 0 351.410 2.479 1 0 FEAFRN COc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(C)c(N)c1 ZINC000000930543 210290012 /nfs/dbraw/zinc/29/00/12/210290012.db2.gz MKPODPDYSMUUSU-UHFFFAOYSA-N 0 0 370.438 2.292 3 0 FEAFRN Cc1cccc2c(Cc3ccccc3)cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c21 ZINC000066112995 221240895 /nfs/dbraw/zinc/24/08/95/221240895.db2.gz PYNAREQLPKPACI-GFOJFJKKSA-N 0 0 353.418 2.152 1 0 FEAFRN CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)[C@H]3CCCO3)CC2)no1 ZINC000071316998 221341887 /nfs/dbraw/zinc/34/18/87/221341887.db2.gz PLMZBCHNROYAMU-CYBMUJFWSA-N 0 0 364.446 2.217 1 0 FEAFRN CC(C)C[C@@H]1COc2cc(N3CCSCC3)ccc2S(=O)(=O)N1 ZINC000095605650 132215911 /nfs/dbraw/zinc/21/59/11/132215911.db2.gz NNMHWDZHNHMMJC-CYBMUJFWSA-N 0 0 356.513 2.325 3 0 FEAFRN O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nc2c(o1)CCCC2 ZINC000096258515 132224495 /nfs/dbraw/zinc/22/44/95/132224495.db2.gz NUZARGRTLLDKEI-UHFFFAOYSA-N 0 0 358.417 2.453 1 0 FEAFRN C[C@@H]1C(=O)Nc2ccc(Cl)cc2N1S(=O)(=O)c1ccsc1CO ZINC000103298563 132237720 /nfs/dbraw/zinc/23/77/20/132237720.db2.gz HDGUWQWLWVOPOF-MRVPVSSYSA-N 0 0 372.855 2.430 1 0 FEAFRN Cc1c(N2C[C@H](C)[NH2+][C@@H](C)C2)c(N)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12 ZINC000049804029 136123926 /nfs/dbraw/zinc/12/39/26/136123926.db2.gz CBANIYKPNRKAQE-QWRGUYRKSA-N 0 0 370.453 2.112 1 0 FEAFRN NC(=O)c1sc2nccc(N3CCCN(c4nccs4)CC3)c2c1N ZINC000095602104 221969365 /nfs/dbraw/zinc/96/93/65/221969365.db2.gz WURQINFINZUBKS-UHFFFAOYSA-N 0 0 374.495 2.151 1 0 FEAFRN COc1ccc2c(c1)[nH]c(=O)n2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000096926918 222141586 /nfs/dbraw/zinc/14/15/86/222141586.db2.gz CLAJXEICSSUZAF-UHFFFAOYSA-N 0 0 358.350 2.053 1 0 FEAFRN c1cn(-c2ccc(N3CCC(OC4=CC=C[C@@H]5[NH2+]C=C[C@H]45)CC3)nn2)cn1 ZINC000101310869 222268436 /nfs/dbraw/zinc/26/84/36/222268436.db2.gz UJIMAOCGCGNVGP-IRXDYDNUSA-N 0 0 362.437 2.203 1 0 FEAFRN O=C([O-])[C@@H]1C[C@H]2C[C@@H](Sc3ccccc3-c3nn[nH]n3)CC[C@H]2C[NH2+]1 ZINC000103271992 222330398 /nfs/dbraw/zinc/33/03/98/222330398.db2.gz WTNAROPMMOUJOB-OPDFLTKYSA-N 0 0 359.455 2.190 1 0 FEAFRN CCCN1CCN(C(=O)Cn2[nH+]cc3c4cc(C)ccc4nc-3c2[O-])CC1 ZINC000101789695 222284520 /nfs/dbraw/zinc/28/45/20/222284520.db2.gz RKVHZTMAINADCT-UHFFFAOYSA-N 0 0 367.453 2.104 1 0 FEAFRN COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)/C=C(\F)[C@@H](C)[C@H](C)NC2=O ZINC000102032671 222287672 /nfs/dbraw/zinc/28/76/72/222287672.db2.gz JRHABWKYLHCXIO-NVAKLLADSA-N 0 0 365.401 2.147 1 0 FEAFRN [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100388591 574418317 /nfs/dbraw/zinc/41/83/17/574418317.db2.gz BGRHKFBIXDCYKR-MRXNPFEDSA-N 0 0 367.405 2.387 1 0 endogenous,in-vitro FEAFRN CCCCc1ccc(Nc2nc3c(ncn3COCCO)c(N)n2)cc1 ZINC000001647882 210227686 /nfs/dbraw/zinc/22/76/86/210227686.db2.gz LWHJUZIIFMASRI-UHFFFAOYSA-N 0 0 356.430 2.461 1 0 FEAFRN NC(=O)c1cccc2cn(-c3ccc(C(=O)NCc4ccncc4)cc3)nc21 ZINC000045349668 211816073 /nfs/dbraw/zinc/81/60/73/211816073.db2.gz LPUWTXNWOOQQNV-UHFFFAOYSA-N 0 0 371.400 2.449 1 0 FEAFRN CCOC(=O)c1cnn(C[C@@H](O)CC)c1NC(=O)NCc1ccccc1 ZINC000040896923 211763092 /nfs/dbraw/zinc/76/30/92/211763092.db2.gz DDJIEBZFVCZGAF-AWEZNQCLSA-N 0 0 360.414 2.152 1 0 FEAFRN Nc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1 ZINC000013864525 211063037 /nfs/dbraw/zinc/06/30/37/211063037.db2.gz CITJDWIHQHOAFD-UHFFFAOYSA-N 0 0 372.450 2.032 1 0 FEAFRN C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccn2)cc1)C(F)(F)F ZINC000013760233 211059002 /nfs/dbraw/zinc/05/90/02/211059002.db2.gz XKQUHPOBIFXEAQ-CQSZACIVSA-N 0 0 374.340 2.166 1 0 FEAFRN COc1cc(OC)cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1 ZINC000013216445 211028913 /nfs/dbraw/zinc/02/89/13/211028913.db2.gz RDQGYDXYMFVTRP-UHFFFAOYSA-N 0 0 354.414 2.151 1 0 FEAFRN O=S(=O)(c1ccccc1)C1=C[C@H](S(=O)(=O)c2ccccc2)COC1 ZINC000005812478 210643002 /nfs/dbraw/zinc/64/30/02/210643002.db2.gz IUGGSBVJLLQNOV-INIZCTEOSA-N 0 0 364.444 2.217 1 0 FEAFRN COc1ccc2c(c1)[n+]([O-])c(-c1ccc(Br)cc1)c(N)[n+]2[O-] ZINC000001616535 210361731 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Cc1ccc(CNC(=O)c2c(C)[n+]([O-])c3ccc(Cl)cc3[n+]2[O-])cc1 ZINC000101654241 222280776 /nfs/dbraw/zinc/28/07/76/222280776.db2.gz FHGNJQCZSKYIQC-UHFFFAOYSA-N 0 0 357.797 2.307 1 0 FEAFRN CN1C(=O)C2C(c3cn(-c4ccccc4)nc3-c3ccccc3)=NO[C@H]2C1=O ZINC000101789488 222284601 /nfs/dbraw/zinc/28/46/01/222284601.db2.gz DIJLPIGOFMVRRF-QFBILLFUSA-N 0 0 372.384 2.257 1 0 FEAFRN C[C@H](O)CS[C@@H]1CC(=O)O[C@@H](C)CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O ZINC000169316356 222559814 /nfs/dbraw/zinc/55/98/14/222559814.db2.gz JSZMATWNNJCEPE-GOIKXWQPSA-N 0 0 372.527 2.279 1 0 FEAFRN COc1cc(C(=O)[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O ZINC000014435794 560221249 /nfs/dbraw/zinc/22/12/49/560221249.db2.gz RWAKIPFJHIOZAN-PJSUUKDQSA-N 0 0 374.389 2.294 1 0 in-vitro FEAFRN CC(C)=CC(=O)O[C@H]1C[C@H]2O[C@]23C[C@@]2(O)OC(=O)C(C)=C2C[C@]3(C)[C@H]1C ZINC000032296387 291048680 /nfs/dbraw/zinc/04/86/80/291048680.db2.gz WPFQQVQRNHAKQJ-AUZPMGFGSA-N 0 0 362.422 2.404 1 0 biogenic,in-vitro FEAFRN 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NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccccc4)nn32)cc1 ZINC000103269637 222330424 /nfs/dbraw/zinc/33/04/24/222330424.db2.gz IKEZPRQGHTVWCB-UHFFFAOYSA-N 0 0 357.420 2.167 1 0 FEAFRN CCNC(=O)c1ccc(-c2ccc3ncnc(N4CCOCC4)c3c2)o1 ZINC000066128840 535412921 /nfs/dbraw/zinc/41/29/21/535412921.db2.gz YABQIXJYGLNVEH-UHFFFAOYSA-N 0 0 352.394 2.476 1 0 FEAFRN O=C(CCn1c2ccc(O)cc2c2c1ccc1c2C(=O)NC1=O)n1ccnc1 ZINC000045495946 581098043 /nfs/dbraw/zinc/09/80/43/581098043.db2.gz XQRYZSMUIDBFFU-UHFFFAOYSA-N 0 0 374.356 2.311 1 0 FEAFRN CC(C)(C)NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccco2)n1 ZINC000000795889 219322966 /nfs/dbraw/zinc/32/29/66/219322966.db2.gz WRKUKNLKFKELCI-UHFFFAOYSA-N 0 0 368.397 2.100 3 0 FEAFRN Nc1nc2c(nc(Br)n2[C@@H]2CCCc3ccccc32)c(=O)[nH]1 ZINC000003842935 219526305 /nfs/dbraw/zinc/52/63/05/219526305.db2.gz OMOSNQLPEPIWFS-SNVBAGLBSA-N 0 0 360.215 2.390 1 0 FEAFRN COc1ccccc1CNC(=O)COC(=O)C12C[C@H]3C[C@H](CC(O)(C3)C1)C2 ZINC000013129095 220058830 /nfs/dbraw/zinc/05/88/30/220058830.db2.gz 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1 0 biogenic FEAFRN CN1Cc2c(-c3noc(C(C)(C)O)n3)ncn2-c2cccc(Cl)c2C1=O ZINC000000576702 219305005 /nfs/dbraw/zinc/30/50/05/219305005.db2.gz XHMYQXZLVLGNKX-UHFFFAOYSA-N 0 0 373.800 2.389 1 0 FEAFRN CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccncc2)nc1 ZINC000001491303 219409450 /nfs/dbraw/zinc/40/94/50/219409450.db2.gz MYCGVXWMKLFTGA-UHFFFAOYSA-N 0 0 369.328 2.147 1 0 FEAFRN C/C=C(/C)C(=O)O[C@@H]1[C@@]23O[C@]2(C[C@H]2CC[C@H](O)[C@H](C)[C@]21C)OC(=O)[C@@H]3C ZINC000085642917 291045264 /nfs/dbraw/zinc/04/52/64/291045264.db2.gz FYNKIYMILKEXOG-GQXDYWAMSA-N 0 0 364.438 2.340 1 0 biogenic FEAFRN O=C1C=CC[C@H](/C=C/C[C@@H]2C[C@@H](O)[C@H](O)[C@@H](/C=C/c3ccccc3)O2)O1 ZINC000084154392 291054414 /nfs/dbraw/zinc/05/44/14/291054414.db2.gz ITOWMYXEGADZIR-UESVRFDQSA-N 0 0 356.418 2.397 1 0 biogenic,in-vitro FEAFRN C[C@@H]1CCC/C=C/[C@@H]2C[C@@H](OC(=O)CN(C)C)C[C@@H]2[C@@H](O)/C=C\C(=O)O1 ZINC000013099561 220057171 /nfs/dbraw/zinc/05/71/71/220057171.db2.gz ZZWKZQDOSJAGGF-INEZFLPZSA-N 0 0 365.470 2.075 1 0 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RQORBWBTJGJMAQ-UHFFFAOYSA-N 0 0 369.406 2.120 1 0 FEAFRN CCCn1c2[nH]c(-c3ccc(OC(C)=O)cc3)nc2c(=O)n(CCC)c1=O ZINC000029317830 220600887 /nfs/dbraw/zinc/60/08/87/220600887.db2.gz HVKYSUWEHGWFJB-UHFFFAOYSA-N 0 0 370.409 2.299 1 0 FEAFRN Cc1cc([C@@]2(c3cccc(-c4cncnc4)c3)NC(=N)N(C)C2=O)cc(C)n1 ZINC000034804851 220763268 /nfs/dbraw/zinc/76/32/68/220763268.db2.gz AZEJJBDMXZISKY-OAQYLSRUSA-N 0 0 372.432 2.395 1 0 FEAFRN Cc1nn(Cc2ccc(F)cc2)c(=O)c2c1N1C(C2=O)C(=O)N(C)C[C@H]1C ZINC000035950517 220796150 /nfs/dbraw/zinc/79/61/50/220796150.db2.gz KGWWYQZYGFDJOF-SNVBAGLBSA-N 0 0 370.384 2.046 1 0 FEAFRN CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(C[C@@H]2CCCO2)c1=O ZINC000045357788 220970395 /nfs/dbraw/zinc/97/03/95/220970395.db2.gz OGPQHEMBKDJNNB-AWEZNQCLSA-N 0 0 354.410 2.142 1 0 FEAFRN CC(C)CCn1nnnc1[C@H](c1ccc(F)cc1)N1CCC(C(N)=O)CC1 ZINC000059866391 221127329 /nfs/dbraw/zinc/12/73/29/221127329.db2.gz GJDJTGRUUFVDLF-KRWDZBQOSA-N 0 0 374.464 2.145 3 0 FEAFRN CN(CCC[NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc21)c1ccccc1 ZINC000058604030 221122023 /nfs/dbraw/zinc/12/20/23/221122023.db2.gz FFXDJXODGVHMNL-INIZCTEOSA-N 0 0 373.478 2.445 1 0 FEAFRN COCCNC(=O)[C@]1(C)CCN(C(=O)c2ccc(C(F)(F)F)nc2C)C1 ZINC000061904975 221136500 /nfs/dbraw/zinc/13/65/00/221136500.db2.gz WEXWZWMBWVUMCE-MRXNPFEDSA-N 0 0 373.375 2.024 3 0 FEAFRN CC(C)C[C@@H]1COc2cccc(N3CCSCC3)c2S(=O)(=O)N1 ZINC000095605767 132216025 /nfs/dbraw/zinc/21/60/25/132216025.db2.gz GRVZIQQFAVQLBL-CYBMUJFWSA-N 0 0 356.513 2.325 3 0 FEAFRN CNC(=O)Nc1ccc(-c2nc3cccnc3c(N3CCOCC3)n2)cc1 ZINC000103255562 132237144 /nfs/dbraw/zinc/23/71/44/132237144.db2.gz ZLCCZODSXXODNP-UHFFFAOYSA-N 0 0 364.409 2.280 1 0 FEAFRN C[C@H]1C(=O)Nc2ccc(Cl)cc2N1S(=O)(=O)c1ccsc1CO ZINC000103298565 132237770 /nfs/dbraw/zinc/23/77/70/132237770.db2.gz HDGUWQWLWVOPOF-QMMMGPOBSA-N 0 0 372.855 2.430 1 0 FEAFRN COc1cc2c(cc1OC)[C@H]1CN(C(=O)C3CCCC3)CC(=O)N1CC2 ZINC000073219435 221561935 /nfs/dbraw/zinc/56/19/35/221561935.db2.gz WCBLYKYKLVLQQF-MRXNPFEDSA-N 0 0 358.438 2.162 1 0 FEAFRN O=S1(=O)N=C(N[C@@H](CCCO)c2ccccc2)O[C@H]2CCCC[C@H]21 ZINC000096273938 222108089 /nfs/dbraw/zinc/10/80/89/222108089.db2.gz OQWYKSJOBBOVOQ-HRCADAONSA-N 0 0 352.456 2.117 1 0 FEAFRN Cc1[nH]c2c(c1C(=O)NCCO)CCC/C2=C1/C(=O)Nc2ccc(F)cc21 ZINC000096284773 222111248 /nfs/dbraw/zinc/11/12/48/222111248.db2.gz GWQQUSRBNJRKLG-LGMDPLHJSA-N 0 0 369.396 2.384 1 0 FEAFRN Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1ccc(Cl)cc1Cl ZINC000101958668 222287317 /nfs/dbraw/zinc/28/73/17/222287317.db2.gz ILZDKBKYGIHZCG-VXGBXAGGSA-N 0 0 353.209 2.321 1 0 FEAFRN C[C@@H](Cc1c([O-])n(C)c(=O)n(C)c1=O)[C@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000103021647 222319238 /nfs/dbraw/zinc/31/92/38/222319238.db2.gz OSVWDXIDKQZVIQ-MEDUHNTESA-N 0 0 368.437 2.048 1 0 FEAFRN CCOc1ccc(NC(=O)Cn2c3c(c(C)nn3C)c(C)cc2=O)cc1 ZINC000006916201 517729108 /nfs/dbraw/zinc/72/91/08/517729108.db2.gz VDCVSMRBJTYPOU-UHFFFAOYSA-N 0 0 354.410 2.389 1 0 FEAFRN [NH3+][C@H](Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388736 574418365 /nfs/dbraw/zinc/41/83/65/574418365.db2.gz DQFWYRJCGCFJNZ-MRXNPFEDSA-N 0 0 367.405 2.387 1 0 endogenous,in-vitro FEAFRN Cc1ccccc1NC(=O)c1cnc2sc(N3CCCC3)nn2c1=O ZINC000008603310 219864432 /nfs/dbraw/zinc/86/44/32/219864432.db2.gz UWVOEVDVDSMSOP-UHFFFAOYSA-N 0 0 355.423 2.312 1 0 FEAFRN CC(=O)N[C@@H](Cc1ccc(OCCCCC2CC[NH2+]CC2)cc1)C(=O)[O-] ZINC000013738120 220092218 /nfs/dbraw/zinc/09/22/18/220092218.db2.gz XDEWIXHOHKDTAW-IBGZPJMESA-N 0 0 362.470 2.367 1 0 FEAFRN C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccn2)cc1)C(F)(F)F ZINC000013760234 220093890 /nfs/dbraw/zinc/09/38/90/220093890.db2.gz XKQUHPOBIFXEAQ-AWEZNQCLSA-N 0 0 374.340 2.166 1 0 FEAFRN [NH3+][C@@H](Cc1ccccc1)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)[O-] ZINC000049113873 221019152 /nfs/dbraw/zinc/01/91/52/221019152.db2.gz MPANLEGTVMDUAE-LPHOPBHVSA-N 0 0 363.417 2.076 1 0 FEAFRN C[C@H]1O[C@@H](O[C@@H](c2ccccc2)[C@@H]2O[C@@]3(C)CCC[C@@H]2O3)[C@@H](O)C[C@@H]1O ZINC000061944999 221137956 /nfs/dbraw/zinc/13/79/56/221137956.db2.gz XIOVVYUXTAJUCE-ZEISQMFMSA-N 0 0 364.438 2.285 1 0 FEAFRN CNc1nc2ccn(C)c(=O)c([C@H](O)c3cc(C)c(OC)c(C)c3)c-2n1 ZINC000064447771 221146215 /nfs/dbraw/zinc/14/62/15/221146215.db2.gz LZOYXAXLODWQSL-MRXNPFEDSA-N 0 0 354.410 2.029 1 0 FEAFRN COCCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc(C(F)(F)F)nc2C)C1 ZINC000061904976 221136375 /nfs/dbraw/zinc/13/63/75/221136375.db2.gz WEXWZWMBWVUMCE-INIZCTEOSA-N 0 0 373.375 2.024 3 0 FEAFRN O=S(=O)(c1ccccc1)c1nc2ccccc2nc1N1CCOCC1 ZINC000084596546 132198855 /nfs/dbraw/zinc/19/88/55/132198855.db2.gz YYGGKZVZBZYCCL-UHFFFAOYSA-N 0 0 355.419 2.299 1 0 FEAFRN Cc1nc2c(N3CCOCC3)nccn2c1-c1cnn(CC(F)(F)F)c1 ZINC000142941186 132252046 /nfs/dbraw/zinc/25/20/46/132252046.db2.gz WGEADVUGDMYSLY-UHFFFAOYSA-N 0 0 366.347 2.300 1 0 FEAFRN Nc1cccc(-c2nc3c(cnn3-c3ccccc3)c(N3CCOCC3)n2)n1 ZINC000049784061 136123951 /nfs/dbraw/zinc/12/39/51/136123951.db2.gz ORUXQZROMHNKDA-UHFFFAOYSA-N 0 0 373.420 2.296 1 0 FEAFRN NC(=[NH2+])c1ccc(-c2ccc([C@@]3(O)CC[C@](O)(CC(=O)[O-])CC3)cn2)cc1 ZINC000100043586 222233402 /nfs/dbraw/zinc/23/34/02/222233402.db2.gz OJTSDYXBOGQPQZ-BGYRXZFFSA-N 0 0 369.421 2.000 1 0 FEAFRN CC(C)(C)[C@@H]1NC(=O)[C@H](CN(O)C=O)CCCCCCCCCNC1=O ZINC000027200260 581092722 /nfs/dbraw/zinc/09/27/22/581092722.db2.gz GXQYQFOZGUYSTC-JKSUJKDBSA-N 0 0 369.506 2.232 1 0 FEAFRN C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO ZINC000040476855 540010365 /nfs/dbraw/zinc/01/03/65/540010365.db2.gz PIDANAQULIKBQS-LQRVFNPKSA-N 0 0 372.461 2.012 2 0 FEAFRN CO[C@H]1C[C@H]2[C@H](CC(=O)c3ccc(O)cc3)C[C@](C)(O)[C@H]2[C@@H](OC)O1 ZINC000095912366 291050782 /nfs/dbraw/zinc/05/07/82/291050782.db2.gz PVROCOPQOJHZLO-YVEWYESPSA-N 0 0 350.411 2.334 1 0 biogenic,in-vitro FEAFRN Cc1ccc(CCNC(=O)c2noc3ncnc(N4CCCC4)c23)cc1 ZINC000009688032 219884226 /nfs/dbraw/zinc/88/42/26/219884226.db2.gz CHCKNIMXSBYZRX-UHFFFAOYSA-N 0 0 351.410 2.499 1 0 FEAFRN NC(=O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1 ZINC000013656489 220081472 /nfs/dbraw/zinc/08/14/72/220081472.db2.gz CIXKMTAKFNTCKL-DOMZBBRYSA-N 0 0 370.243 2.437 3 0 FEAFRN O=C1OC[C@@H]([C@@H](O)c2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2 ZINC000014637215 220128049 /nfs/dbraw/zinc/12/80/49/220128049.db2.gz NHMODCAASJDQKF-LPMFXHHGSA-N 0 0 370.357 2.209 1 0 FEAFRN CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)OC)c(C)c23)c1 ZINC000014974194 220139105 /nfs/dbraw/zinc/13/91/05/220139105.db2.gz COMLWEWLEVAFQD-UHFFFAOYSA-N 0 0 369.381 2.168 1 0 FEAFRN Cc1ccc(CCNS(=O)(=O)c2cc(Br)cnc2N)cc1 ZINC000020467617 220328464 /nfs/dbraw/zinc/32/84/64/220328464.db2.gz GWBMDMYLYTZTOD-UHFFFAOYSA-N 0 0 370.272 2.256 3 0 FEAFRN CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)NC(C)C ZINC000028702055 220580986 /nfs/dbraw/zinc/58/09/86/220580986.db2.gz RXBGNQVESFBRNB-OAHLLOKOSA-N 0 0 360.414 2.323 1 0 FEAFRN CCCCOC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)O2 ZINC000043553146 220949089 /nfs/dbraw/zinc/94/90/89/220949089.db2.gz BJLOPVKFECOISX-UGNRZPKXSA-N 0 0 355.434 2.354 1 0 FEAFRN C[C@@H]1c2c[nH]nc2C(=O)[C@H](C)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1 ZINC000049089187 221019451 /nfs/dbraw/zinc/01/94/51/221019451.db2.gz RSEQEACXQZGJOR-SFYZADRCSA-N 0 0 374.344 2.160 1 0 FEAFRN FC(F)Oc1ccc2nnc3c(I)cnn3c2c1 ZINC000064446806 221145837 /nfs/dbraw/zinc/14/58/37/221145837.db2.gz RBXHKGMWZPHCLO-UHFFFAOYSA-N 0 0 362.077 2.484 1 0 FEAFRN O=C(Nc1ccc(Cl)cc1)c1csc([C@H]2C[C@H](O)[C@@H](CO)O2)n1 ZINC000061895808 221135603 /nfs/dbraw/zinc/13/56/03/221135603.db2.gz KCJGDDDYZBSLDQ-YNEHKIRRSA-N 0 0 354.815 2.232 3 0 FEAFRN Cc1ccc(S(=O)(=O)c2n[nH]c3ccc(N4CCN(C)CC4)cc32)cc1 ZINC000064454318 136133144 /nfs/dbraw/zinc/13/31/44/136133144.db2.gz DAXBNFVWZYVXTC-UHFFFAOYSA-N 0 0 370.478 2.456 1 0 in-vivo FEAFRN C[C@@]1(CO)[C@H](O)CC[C@@]2(C)C(CCC3=CCOC3=O)=C(CO)CC[C@H]12 ZINC000073276805 221563072 /nfs/dbraw/zinc/56/30/72/221563072.db2.gz GKSOUOCEZRESCW-HNJRGHQBSA-N 0 0 350.455 2.108 1 0 FEAFRN O=C1c2ccccc2N(Cc2cccc(Cl)c2)C(=O)[C@@H]2C[C@@H](O)CN12 ZINC000096917665 222138441 /nfs/dbraw/zinc/13/84/41/222138441.db2.gz HJYBLVMKESZIFC-PBHICJAKSA-N 0 0 356.809 2.462 1 0 FEAFRN CS(=O)(=O)Nc1cccc(Nc2ncnc3cc4c(cc32)OCO4)c1 ZINC000096914123 222139168 /nfs/dbraw/zinc/13/91/68/222139168.db2.gz HWQNPMYQGBGPNR-UHFFFAOYSA-N 0 0 358.379 2.474 1 0 FEAFRN O=S(=O)([N-]c1c(O)ccc2c1CCC[C@H]2C1=[NH+]CCN1)C(F)(F)F ZINC000103272253 222330835 /nfs/dbraw/zinc/33/08/35/222330835.db2.gz MSFPOPRWJNALHO-SNVBAGLBSA-N 0 0 363.361 2.075 1 0 FEAFRN CC[NH2+]C[C@H]1CCN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2)C1 ZINC000103282745 222332087 /nfs/dbraw/zinc/33/20/87/222332087.db2.gz YFCDAUMMCVCLEJ-CYBMUJFWSA-N 0 0 355.438 2.470 1 0 FEAFRN O=C1CC[C@H]2[C@H](O)c3cc4c(cc3[C@@H](c3ccc5c(c3)OCO5)N12)OCO4 ZINC000105526185 222369906 /nfs/dbraw/zinc/36/99/06/222369906.db2.gz JOCDYUMUWHCJQD-CJMONDIMSA-N 0 0 367.357 2.271 1 0 FEAFRN