smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccccc1CN1CCC([NH+]2CCN(c3ccccc3)CC2)CC1 ZINC000004712107 204068655 /nfs/dbraw/zinc/06/86/55/204068655.db2.gz SPNIRPSKKACUPB-UHFFFAOYSA-N 1 0 380.492 3.381 50 5 GGBARO C[N+]1(C[C@@H](COCc2ccccc2)OC(=O)CCc2ccccc2)CCOCC1 ZINC000004836921 204080916 /nfs/dbraw/zinc/08/09/16/204080916.db2.gz DAXMHIAIDOJWKT-QHCPKHFHSA-N 1 0 398.523 3.225 50 5 GGBARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC)c([N+](=O)[O-])c2)N3)C1 ZINC000004556147 204053791 /nfs/dbraw/zinc/05/37/91/204053791.db2.gz IADGZEUTZGZRPG-INIZCTEOSA-N 1 0 388.449 3.472 50 5 GGBARO CCOc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](CC)CC1 ZINC000004954393 204095785 /nfs/dbraw/zinc/09/57/85/204095785.db2.gz OWJMSHQDVXTMOA-UHFFFAOYSA-N 1 0 398.463 3.388 50 5 GGBARO CCCn1c(O)c(C(=O)NCC[N+](CC)(CC)CCC)c(=O)c2ccccc21 ZINC000006075979 204164459 /nfs/dbraw/zinc/16/44/59/204164459.db2.gz YQAXDQQTKYERHM-UHFFFAOYSA-O 1 0 388.532 3.114 50 5 GGBARO COc1ccc([C@]2(O)CC(c3ccc([N+](=O)[O-])cc3)=[N+]3CCCCCN32)cc1 ZINC000005670625 204146024 /nfs/dbraw/zinc/14/60/24/204146024.db2.gz ZNNOQIHCUDDRAE-OAQYLSRUSA-N 1 0 382.440 3.055 50 5 GGBARO COc1c2c(cc3c1[C@H](CC(=O)[C@H]1CCOC(C)(C)C1)[N+](C)(C)CC3)OCO2 ZINC000001279970 205708270 /nfs/dbraw/zinc/70/82/70/205708270.db2.gz XRSXIEBGBFSOTH-HOTGVXAUSA-N 1 0 390.500 3.262 50 5 biogenic GGBARO COc1ccc(CC(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000001280381 205708585 /nfs/dbraw/zinc/70/85/85/205708585.db2.gz PRYBKAJFMKIXDT-IBGZPJMESA-N 1 0 398.479 3.308 50 5 biogenic GGBARO Cc1ccc([N+](=O)[O-])c(OCCOCCN2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000004832269 570305921 /nfs/dbraw/zinc/30/59/21/570305921.db2.gz SEGCPSUMMSJLGJ-UHFFFAOYSA-N 1 0 399.491 3.116 50 5 GGBARO COc1ccc(-c2c[nH+]c(NCc3cc4c(cc3[N+](=O)[O-])OCO4)n2C)cc1 ZINC000000819136 570372453 /nfs/dbraw/zinc/37/24/53/570372453.db2.gz GBMMZRYWCJJUSC-UHFFFAOYSA-N 1 0 382.376 3.345 50 5 GGBARO C[N+](C)(C)CCCN(Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1 ZINC000001830517 570436453 /nfs/dbraw/zinc/43/64/53/570436453.db2.gz LPVZIQAZVXUSHP-UHFFFAOYSA-O 1 0 376.521 3.356 50 5 GGBARO Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3[NH2+][C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000034118257 570565611 /nfs/dbraw/zinc/56/56/11/570565611.db2.gz DWUWSQJXVKBDNU-JAXLGGSGSA-N 1 0 395.459 3.446 50 5 GGBARO COc1ccc([C@@H](C[N+](=O)[O-])[C@@H]2CCCC=C2[NH+]2CCOCC2)cc1OC ZINC000000945465 570734278 /nfs/dbraw/zinc/73/42/78/570734278.db2.gz JDIUZCZPZSDLBY-DLBZAZTESA-N 1 0 376.453 3.080 50 5 GGBARO COc1cccc(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c1 ZINC000001280001 570952888 /nfs/dbraw/zinc/95/28/88/570952888.db2.gz PLDCSSJHZFQWSC-QGZVFWFLSA-N 1 0 384.452 3.379 50 5 biogenic GGBARO COc1c2c(cc3c1[C@H](CC(=O)c1ccc4c(c1)OCO4)[N+](C)(C)CC3)OCO2 ZINC000002118510 570952975 /nfs/dbraw/zinc/95/29/75/570952975.db2.gz WLUFFQSGSGIQMG-HNNXBMFYSA-N 1 0 398.435 3.099 50 5 biogenic GGBARO COc1ccc(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000001280090 570953170 /nfs/dbraw/zinc/95/31/70/570953170.db2.gz CYDUFDRHCDJTNR-KRWDZBQOSA-N 1 0 384.452 3.379 50 5 biogenic GGBARO O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000043794440 570980284 /nfs/dbraw/zinc/98/02/84/570980284.db2.gz NYPAVSNOWQLDSO-UHFFFAOYSA-N 1 0 389.351 3.027 50 5 GGBARO O=C(c1c[nH]nc1-c1ccc([N+](=O)[O-])cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000020177263 1399343692 /nfs/dbraw/zinc/34/36/92/1399343692.db2.gz VOGKCDWLROTAMX-UHFFFAOYSA-N 1 0 383.452 3.075 50 5 GGBARO C[NH+](C)[C@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc21 ZINC000010335594 206386031 /nfs/dbraw/zinc/38/60/31/206386031.db2.gz ZAAZVDVXCMAEAQ-HXUWFJFHSA-N 1 0 399.472 3.329 50 5 GGBARO COc1ccc(CC[N@H+](C)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC ZINC000019607251 207144209 /nfs/dbraw/zinc/14/42/09/207144209.db2.gz CYAOQMNQLJSHQA-UHFFFAOYSA-N 1 0 390.436 3.304 50 5 GGBARO O=C(Cn1ccc2c1cccc2[N+](=O)[O-])NC1CC[NH+](Cc2ccccc2)CC1 ZINC000096118790 208266404 /nfs/dbraw/zinc/26/64/04/208266404.db2.gz HKUFCBLLHHEBFA-UHFFFAOYSA-N 1 0 392.459 3.330 50 5 GGBARO COc1ccc([C@H](O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000001280196 208490993 /nfs/dbraw/zinc/49/09/93/208490993.db2.gz RNOZTLYDXPLCLN-QZTJIDSGSA-N 1 0 386.468 3.230 50 5 biogenic GGBARO CCCCC[NH+](CCCCC)C[C@@H](C)NC(=O)c1nn(C)c(C)c1[N+](=O)[O-] ZINC000006398436 570404553 /nfs/dbraw/zinc/40/45/53/570404553.db2.gz OGNVBRFBPQLETQ-OAHLLOKOSA-N 1 0 381.521 3.437 50 5 GGBARO Cc1c(O[C@@H](C)C(=O)NCCC[NH+](C)C)ccc2c3ccccc3c(=O)oc12 ZINC000006660223 570523707 /nfs/dbraw/zinc/52/37/07/570523707.db2.gz QSIMXIXDKYMFDO-HNNXBMFYSA-N 1 0 382.460 3.090 50 5 GGBARO COc1ccc(C[C@@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC ZINC000023283095 570542017 /nfs/dbraw/zinc/54/20/17/570542017.db2.gz ZGZWGNADAYDZDC-MRXNPFEDSA-N 1 0 385.464 3.365 50 5 GGBARO COc1cc2cc[n+](C)c(Cc3cc(OC)c(OC)cc3[N+](=O)[O-])c2cc1OC ZINC000004727626 570863208 /nfs/dbraw/zinc/86/32/08/570863208.db2.gz DPSUVWUMRCTEAJ-UHFFFAOYSA-N 1 0 399.423 3.198 50 5 GGBARO COc1c2c(cc3c1[C@H](CC(=O)[C@@H]1CCOC(C)(C)C1)[N+](C)(C)CC3)OCO2 ZINC000001279971 570952911 /nfs/dbraw/zinc/95/29/11/570952911.db2.gz XRSXIEBGBFSOTH-CVEARBPZSA-N 1 0 390.500 3.262 50 5 biogenic GGBARO COc1ccc(N2C[C@@](O)(c3cccc([N+](=O)[O-])c3)[N+]3=C2CCCCC3)cc1 ZINC000002974596 1398323490 /nfs/dbraw/zinc/32/34/90/1398323490.db2.gz QFHBAOZDWCEKCZ-OAQYLSRUSA-N 1 0 382.440 3.254 50 5 GGBARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@@H]1N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000004011997 1398376922 /nfs/dbraw/zinc/37/69/22/1398376922.db2.gz ZAILWGBGUHETBX-MJGOQNOKSA-N 1 0 396.403 3.260 50 5 GGBARO O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NCCOc1ccc(Cl)cc1 ZINC000004310061 1398391934 /nfs/dbraw/zinc/39/19/34/1398391934.db2.gz MJYMQPLZJNMTDN-UHFFFAOYSA-N 1 0 376.844 3.149 50 5 GGBARO O=C(CN1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1)Nc1cccc([N+](=O)[O-])c1 ZINC000017081540 210203865 /nfs/dbraw/zinc/20/38/65/210203865.db2.gz WEFPPEWLURLOSB-UHFFFAOYSA-N 1 0 398.507 3.120 50 5 GGBARO CN(C[C@H]1CCC[N@@H+]2CCCC[C@@H]12)C(=O)Cn1ccc2c1cccc2[N+](=O)[O-] ZINC000409414771 529966792 /nfs/dbraw/zinc/96/67/92/529966792.db2.gz ODSBWDUDWOIGJG-AEFFLSMTSA-N 1 0 384.480 3.272 50 5 GGBARO O=C(NCCc1c2ccccc2[nH]c1-[n+]1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000002543503 209369979 /nfs/dbraw/zinc/36/99/79/209369979.db2.gz YQKSJAABKLHPII-UHFFFAOYSA-O 1 0 387.419 3.325 50 5 GGBARO C[N+](C)(C)CCCNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000002380463 209359586 /nfs/dbraw/zinc/35/95/86/209359586.db2.gz AECKESUVYKUSKE-UHFFFAOYSA-N 1 0 393.373 3.099 50 5 GGBARO C[NH+](C)[C@@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc21 ZINC000010335591 209332492 /nfs/dbraw/zinc/33/24/92/209332492.db2.gz ZAAZVDVXCMAEAQ-FQEVSTJZSA-N 1 0 399.472 3.329 50 5 GGBARO Cc1sc2nc3c4ccccc4c(NCCC[NH+](C)C)nn3c(=O)c2c1C ZINC000001802724 209339753 /nfs/dbraw/zinc/33/97/53/209339753.db2.gz WFIFNWRTUCZOSC-UHFFFAOYSA-N 1 0 381.505 3.438 50 5 GGBARO COc1ccc(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000001280089 209227276 /nfs/dbraw/zinc/22/72/76/209227276.db2.gz CYDUFDRHCDJTNR-QGZVFWFLSA-N 1 0 384.452 3.379 50 5 biogenic GGBARO C[N+]1(C)[C@H]2C=C[C@@H]1C[C@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2 ZINC000100068167 212065459 /nfs/dbraw/zinc/06/54/59/212065459.db2.gz ZSFMCDALUUSWAN-FICVDOATSA-N 1 0 376.523 3.135 50 5 GGBARO COc1ccc([C@H](O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000001280197 211503102 /nfs/dbraw/zinc/50/31/02/211503102.db2.gz RNOZTLYDXPLCLN-ZWKOTPCHSA-N 1 0 386.468 3.230 50 5 biogenic GGBARO CCCC(CCC)C(=O)OC[N+](C)(C)Cc1ncccc1OC(=O)N(C)C ZINC000004123191 570358436 /nfs/dbraw/zinc/35/84/36/570358436.db2.gz DTOIHOVSJUHYOB-UHFFFAOYSA-N 1 0 380.509 3.436 50 5 GGBARO COc1ccc([N+]2=C3CCCCCN3C[C@@]2(O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001909454 570443240 /nfs/dbraw/zinc/44/32/40/570443240.db2.gz HZKYSRQQWRJSFU-OAQYLSRUSA-N 1 0 382.440 3.254 50 5 GGBARO Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3[NH2+][C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000036034646 570514973 /nfs/dbraw/zinc/51/49/73/570514973.db2.gz DWUWSQJXVKBDNU-KCZVDYSFSA-N 1 0 395.459 3.446 50 5 GGBARO CC[NH+](CC)CCNc1ccc([N+](=O)[O-])c2[nH]c3ccc(OC)cc3c(=O)c12 ZINC000034142905 570531514 /nfs/dbraw/zinc/53/15/14/570531514.db2.gz HGCUZKFNPOOGSK-UHFFFAOYSA-N 1 0 384.436 3.352 50 5 GGBARO COc1ccc(C[C@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC ZINC000023283097 570542181 /nfs/dbraw/zinc/54/21/81/570542181.db2.gz ZGZWGNADAYDZDC-INIZCTEOSA-N 1 0 385.464 3.365 50 5 GGBARO C[NH+]1CCN(c2ccc([N+](=O)[O-])c(NCCOc3ccc(Cl)cc3)c2)CC1 ZINC000004599996 570621419 /nfs/dbraw/zinc/62/14/19/570621419.db2.gz RARWAAHCGYBBFF-UHFFFAOYSA-N 1 0 390.871 3.491 50 5 GGBARO COc1ccc([C@@]2(O)CC(c3ccc([N+](=O)[O-])cc3)=[N+]3CCCCCN32)cc1 ZINC000005670644 570794739 /nfs/dbraw/zinc/79/47/39/570794739.db2.gz ZNNOQIHCUDDRAE-NRFANRHFSA-N 1 0 382.440 3.055 50 5 GGBARO COc1cc(CNc2[nH+]cc(-c3cccc([N+](=O)[O-])c3)n2C)cc(OC)c1O ZINC000004678689 570824756 /nfs/dbraw/zinc/82/47/56/570824756.db2.gz DNCZLRDLFKJELD-UHFFFAOYSA-N 1 0 384.392 3.330 50 5 GGBARO COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H]3C[N@@H+](C)CC[C@H]32)cc1[N+](=O)[O-] ZINC000102621041 570854498 /nfs/dbraw/zinc/85/44/98/570854498.db2.gz SIXSDQDRYMKEPA-FUHWJXTLSA-N 1 0 381.432 3.360 50 5 GGBARO O=[N+]([O-])c1cccc(CN2CCN(C3CC[NH+](Cc4ccccc4)CC3)CC2)c1 ZINC000004724929 570862571 /nfs/dbraw/zinc/86/25/71/570862571.db2.gz BPJHSQHKMGAWEN-UHFFFAOYSA-N 1 0 394.519 3.377 50 5 GGBARO COc1ccccc1C(=O)C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C ZINC000001280208 570953568 /nfs/dbraw/zinc/95/35/68/570953568.db2.gz XIWANMGLUDQWRR-INIZCTEOSA-N 1 0 384.452 3.379 50 5 biogenic GGBARO COc1c2c(cc3c1[C@H](CC(=O)CCc1ccc(O)cc1)[N+](C)(C)CC3)OCO2 ZINC000001280309 570954090 /nfs/dbraw/zinc/95/40/90/570954090.db2.gz AWKXAOFEYOIQGV-IBGZPJMESA-O 1 0 398.479 3.395 50 5 biogenic GGBARO O=C([C@@H]1CCC[N@@H+](Cc2cccc([N+](=O)[O-])c2)C1)N1CCc2ccccc2C1 ZINC000004745118 570954909 /nfs/dbraw/zinc/95/49/09/570954909.db2.gz QKTXRIQXPHODJP-HXUWFJFHSA-N 1 0 379.460 3.392 50 5 GGBARO COC(=O)[C@@H]1C[C@@]23CCC[N@@+]4(C)CC[C@@]5(c6ccccc6N(C(C)=O)[C@]15CC2)[C@@H]34 ZINC000252460008 570959486 /nfs/dbraw/zinc/95/94/86/570959486.db2.gz AVRZAJRDJDMMDG-RIEDBUDVSA-N 1 0 395.523 3.016 50 5 GGBARO O=C([C@@H]1CCC[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCc2ccccc2C1 ZINC000054991773 1406866982 /nfs/dbraw/zinc/86/69/82/1406866982.db2.gz ASGGCBLDECQSFA-HXUWFJFHSA-N 1 0 379.460 3.392 50 5 GGBARO COc1ccccc1N1C[C@@](O)(c2cccc([N+](=O)[O-])c2)[N+]2=C1CCCCC2 ZINC000002974499 1398323459 /nfs/dbraw/zinc/32/34/59/1398323459.db2.gz ZPSPSTBFHPBLGC-OAQYLSRUSA-N 1 0 382.440 3.254 50 5 GGBARO COc1ccc(N2C[C@](O)(c3cccc([N+](=O)[O-])c3)[N+]3=C2CCCCC3)cc1 ZINC000002974595 1398323736 /nfs/dbraw/zinc/32/37/36/1398323736.db2.gz QFHBAOZDWCEKCZ-NRFANRHFSA-N 1 0 382.440 3.254 50 5 GGBARO C[NH+](C)[C@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc2ccccc21 ZINC000010335604 212249286 /nfs/dbraw/zinc/24/92/86/212249286.db2.gz LGCAIAPGGCNUBN-LJQANCHMSA-N 1 0 399.472 3.329 50 5 GGBARO Cn1c(C[NH+]2CCCC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000002352789 220526362 /nfs/dbraw/zinc/52/63/62/220526362.db2.gz OSTVCEOBQOXFPE-UHFFFAOYSA-N 1 0 379.420 3.330 50 5 GGBARO Cn1c(CC[NH+]2CCCC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000005207963 220844556 /nfs/dbraw/zinc/84/45/56/220844556.db2.gz BIJZOXDGEWVMCT-UHFFFAOYSA-N 1 0 393.447 3.372 50 5 GGBARO COc1ccc(C(=O)N2c3ccc(C)cc3[C@H]3C[N@@H+](C)CC[C@@H]32)cc1[N+](=O)[O-] ZINC000011752869 221123016 /nfs/dbraw/zinc/12/30/16/221123016.db2.gz SIXSDQDRYMKEPA-AEFFLSMTSA-N 1 0 381.432 3.360 50 5 GGBARO COc1c2c(cc3c1[C@H](C[C@H](O)[C@@H]1CCOC(C)(C)C1)[N+](C)(C)CC3)OCO2 ZINC000012661170 221217628 /nfs/dbraw/zinc/21/76/28/221217628.db2.gz NDEKLSGDZJXAAG-IKGGRYGDSA-N 1 0 392.516 3.054 50 5 biogenic GGBARO COc1ccc(C(=O)N2c3ccc(C)cc3[C@H]3C[N@@H+](C)CC[C@H]32)cc1[N+](=O)[O-] ZINC000014334728 221308770 /nfs/dbraw/zinc/30/87/70/221308770.db2.gz SIXSDQDRYMKEPA-SJLPKXTDSA-N 1 0 381.432 3.360 50 5 GGBARO COc1ccc([N+]2=C3CCCCCN3C[C@]2(O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000017159650 221381480 /nfs/dbraw/zinc/38/14/80/221381480.db2.gz BWKFRWKJOGXHGF-NRFANRHFSA-N 1 0 382.440 3.254 50 5 GGBARO O=[N+]([O-])c1ccc(N2CCN(C3CC[NH+](CCc4ccccc4)CC3)CC2)cc1 ZINC000004981305 570389780 /nfs/dbraw/zinc/38/97/80/570389780.db2.gz CPJPTVNQRYLKET-UHFFFAOYSA-N 1 0 394.519 3.424 50 5 GGBARO Cc1ccc(OCCNc2cc(N3CC[NH+](C)CC3)ccc2[N+](=O)[O-])cc1C ZINC000004663571 570811632 /nfs/dbraw/zinc/81/16/32/570811632.db2.gz TZVFCNLEGRUCCQ-UHFFFAOYSA-N 1 0 384.480 3.454 50 5 GGBARO CC[NH+](CC)CCNC(=O)Cn1c2ccccc2c2nc3ccccc3nc21 ZINC000004708727 570855451 /nfs/dbraw/zinc/85/54/51/570855451.db2.gz ZPFGSHNACLRMRY-UHFFFAOYSA-N 1 0 375.476 3.196 50 5 GGBARO O=[N+]([O-])c1cccc(CN2CCC([NH+]3CCN(c4ccccc4)CC3)CC2)c1 ZINC000004712108 570855741 /nfs/dbraw/zinc/85/57/41/570855741.db2.gz JXGLSZUBMHKZIA-UHFFFAOYSA-N 1 0 380.492 3.381 50 5 GGBARO O=[N+]([O-])c1ccccc1CN1CCN(C2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000004724318 570862731 /nfs/dbraw/zinc/86/27/31/570862731.db2.gz DPJGXWZKSCLWPA-UHFFFAOYSA-N 1 0 394.519 3.377 50 5 GGBARO COc1ccc([C@@H](O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000001280194 570953566 /nfs/dbraw/zinc/95/35/66/570953566.db2.gz RNOZTLYDXPLCLN-MSOLQXFVSA-N 1 0 386.468 3.230 50 5 biogenic GGBARO COc1c2c(cc3c1[C@@H](CC(=O)c1cc(C)ccc1O)[N+](C)(C)CC3)OCO2 ZINC000001280396 570954001 /nfs/dbraw/zinc/95/40/01/570954001.db2.gz HBZBNXBPBQIULP-MRXNPFEDSA-O 1 0 384.452 3.385 50 5 biogenic GGBARO COc1c2c(cc3c1[C@@H](CC(=O)CCc1ccc(O)cc1)[N+](C)(C)CC3)OCO2 ZINC000001280308 570954055 /nfs/dbraw/zinc/95/40/55/570954055.db2.gz AWKXAOFEYOIQGV-LJQANCHMSA-O 1 0 398.479 3.395 50 5 biogenic GGBARO O=[N+]([O-])c1cccc(CN2CCC([NH+]3CCN(Cc4ccccc4)CC3)CC2)c1 ZINC000004745458 570954948 /nfs/dbraw/zinc/95/49/48/570954948.db2.gz SZSRDUPEBZWKHT-UHFFFAOYSA-N 1 0 394.519 3.377 50 5 GGBARO Cn1cnc([N+](=O)[O-])c1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019834807 1399338665 /nfs/dbraw/zinc/33/86/65/1399338665.db2.gz VIBCTSRTAAHZQU-UHFFFAOYSA-N 1 0 377.448 3.240 50 5 GGBARO CCc1ccc(OCCNc2cc(N3CC[NH2+][C@H](C)C3)ccc2[N+](=O)[O-])cc1 ZINC000004180850 204031901 /nfs/dbraw/zinc/03/19/01/204031901.db2.gz DUCMTCXRNAFIQO-MRXNPFEDSA-N 1 0 384.480 3.446 50 5 GGBARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC)c([N+](=O)[O-])c2)N3)C1 ZINC000004556148 204053467 /nfs/dbraw/zinc/05/34/67/204053467.db2.gz IADGZEUTZGZRPG-MRXNPFEDSA-N 1 0 388.449 3.472 50 5 GGBARO COc1cccc(-c2c[nH+]c(NCc3cc4c(cc3[N+](=O)[O-])OCO4)n2C)c1 ZINC000004678524 204063013 /nfs/dbraw/zinc/06/30/13/204063013.db2.gz WGJZIBCGXDVNAA-UHFFFAOYSA-N 1 0 382.376 3.345 50 5 GGBARO CCCCC[NH+](CCCCC)C[C@H](C)NC(=O)c1nn(C)c(C)c1[N+](=O)[O-] ZINC000006398466 204177416 /nfs/dbraw/zinc/17/74/16/204177416.db2.gz OGNVBRFBPQLETQ-HNNXBMFYSA-N 1 0 381.521 3.437 50 5 GGBARO [NH2+]=C(NCc1ccccc1)c1cc(I)cc([N+](=O)[O-])c1 ZINC000003154509 564193309 /nfs/dbraw/zinc/19/33/09/564193309.db2.gz XYENAAZSOLPZBC-UHFFFAOYSA-N 1 0 381.173 3.315 50 5 GGBARO COc1c2c(cc3c1[C@H](C[C@H](O)[C@H]1CCOC(C)(C)C1)[N+](C)(C)CC3)OCO2 ZINC000100748368 570438485 /nfs/dbraw/zinc/43/84/85/570438485.db2.gz NDEKLSGDZJXAAG-ULQDDVLXSA-N 1 0 392.516 3.054 50 5 biogenic GGBARO COc1ccc([C@@H](C[N+](=O)[O-])[C@H]2CCCC=C2[NH+]2CCOCC2)cc1OC ZINC000000945463 570734157 /nfs/dbraw/zinc/73/41/57/570734157.db2.gz JDIUZCZPZSDLBY-IAGOWNOFSA-N 1 0 376.453 3.080 50 5 GGBARO O=[N+]([O-])c1ccc(CN2CCC([NH+]3CCN(c4ccccc4)CC3)CC2)cc1 ZINC000001167464 570759331 /nfs/dbraw/zinc/75/93/31/570759331.db2.gz MWKCEVSUTKOUEZ-UHFFFAOYSA-N 1 0 380.492 3.381 50 5 GGBARO COc1ccc([C@@H](O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000001280195 570953404 /nfs/dbraw/zinc/95/34/04/570953404.db2.gz RNOZTLYDXPLCLN-ROUUACIJSA-N 1 0 386.468 3.230 50 5 biogenic GGBARO COc1ccccc1C(=O)C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C ZINC000001280207 570953545 /nfs/dbraw/zinc/95/35/45/570953545.db2.gz XIWANMGLUDQWRR-MRXNPFEDSA-N 1 0 384.452 3.379 50 5 biogenic GGBARO COc1cc2c(cc1OC)C1(CCOCC1)C[NH2+][C@H]2c1cccc([N+](=O)[O-])c1 ZINC000020111211 1399342552 /nfs/dbraw/zinc/34/25/52/1399342552.db2.gz AZRBYODTERXTHO-FQEVSTJZSA-N 1 0 384.432 3.353 50 5 biogenic GGBARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@H]1N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000022016065 1399431557 /nfs/dbraw/zinc/43/15/57/1399431557.db2.gz ZAILWGBGUHETBX-PKOBYXMFSA-N 1 0 396.403 3.260 50 5 GGBARO O=C(COc1ccccc1[N+](=O)[O-])NC[C@@H](c1cccs1)[NH+]1CCCCC1 ZINC000027584771 1400062509 /nfs/dbraw/zinc/06/25/09/1400062509.db2.gz RMQMRLTWKPKWJM-INIZCTEOSA-N 1 0 389.477 3.379 50 5 GGBARO COc1c2c(cc3c1[C@H](C[C@@H](O)[C@@H]1CCOC(C)(C)C1)[N+](C)(C)CC3)OCO2 ZINC000012661168 717107151 /nfs/dbraw/zinc/10/71/51/717107151.db2.gz NDEKLSGDZJXAAG-IXDOHACOSA-N 1 0 392.516 3.054 50 5 biogenic GGBARO Cn1c(-c2ccc3c(c2)OCO3)c[nH+]c1NCc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000819161 206324075 /nfs/dbraw/zinc/32/40/75/206324075.db2.gz IVEIYWGDXLOSOA-UHFFFAOYSA-N 1 0 396.359 3.065 50 5 GGBARO COc1cc(CN2CC[NH+](Cc3cccc(C)c3)CC2)c([N+](=O)[O-])cc1OC ZINC000000865174 206329204 /nfs/dbraw/zinc/32/92/04/206329204.db2.gz NUMJNKJLWDOYJD-UHFFFAOYSA-N 1 0 385.464 3.238 50 5 GGBARO [NH2+]=C(NCCc1ccccc1)c1cc(I)cc([N+](=O)[O-])c1 ZINC000002858237 206441239 /nfs/dbraw/zinc/44/12/39/206441239.db2.gz AQIAFLAVQXXFKD-UHFFFAOYSA-N 1 0 395.200 3.357 50 5 GGBARO COc1ccc(N2C[C@](O)(c3ccc([N+](=O)[O-])cc3)[N+]3=C2CCCCC3)cc1 ZINC000002974592 206450559 /nfs/dbraw/zinc/45/05/59/206450559.db2.gz WZPQXUVEFXGPQL-NRFANRHFSA-N 1 0 382.440 3.254 50 5 GGBARO COc1cc2c(cc1OC)C1(CCOCC1)C[NH2+][C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000020111210 208807034 /nfs/dbraw/zinc/80/70/34/208807034.db2.gz AZRBYODTERXTHO-HXUWFJFHSA-N 1 0 384.432 3.353 50 5 biogenic GGBARO Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3[NH2+][C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000035977809 570490254 /nfs/dbraw/zinc/49/02/54/570490254.db2.gz DWUWSQJXVKBDNU-TUNNFDKTSA-N 1 0 395.459 3.446 50 5 GGBARO Cn1c(CC[NH+]2CCCC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000005207320 570506562 /nfs/dbraw/zinc/50/65/62/570506562.db2.gz KMSPIYCKIVUPBT-UHFFFAOYSA-N 1 0 393.447 3.372 50 5 GGBARO O=[N+]([O-])c1ccc(CN2CCN(C3CC[NH+](Cc4ccccc4)CC3)CC2)cc1 ZINC000004725273 570865567 /nfs/dbraw/zinc/86/55/67/570865567.db2.gz OTPXPROSMDUDEZ-UHFFFAOYSA-N 1 0 394.519 3.377 50 5 GGBARO COc1ccccc1CC(=O)C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C ZINC000002098492 570941766 /nfs/dbraw/zinc/94/17/66/570941766.db2.gz OWCHDURVQDTYDD-GOSISDBHSA-N 1 0 398.479 3.308 50 5 biogenic GGBARO O=C([C@H]1CCC[N@@H+](Cc2cccc([N+](=O)[O-])c2)C1)N1CCc2ccccc2C1 ZINC000004745123 570958166 /nfs/dbraw/zinc/95/81/66/570958166.db2.gz QKTXRIQXPHODJP-FQEVSTJZSA-N 1 0 379.460 3.392 50 5 GGBARO Cn1c(C[NH+]2CCCC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000002214685 571012868 /nfs/dbraw/zinc/01/28/68/571012868.db2.gz WIOKCFBVPJTPIT-UHFFFAOYSA-N 1 0 379.420 3.330 50 5 GGBARO O=C([C@H]1CCC[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCc2ccccc2C1 ZINC000054991775 1406866768 /nfs/dbraw/zinc/86/67/68/1406866768.db2.gz ASGGCBLDECQSFA-FQEVSTJZSA-N 1 0 379.460 3.392 50 5 GGBARO Cc1ccc(N2CC[NH+](CCc3nc4cc([N+](=O)[O-])ccc4n3C)CC2)cc1 ZINC000002328089 1398307575 /nfs/dbraw/zinc/30/75/75/1398307575.db2.gz HDVCLLJOAKNAMJ-UHFFFAOYSA-N 1 0 379.464 3.155 50 5 GGBARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@H]1N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000248098429 1433769752 /nfs/dbraw/zinc/76/97/52/1433769752.db2.gz ZAILWGBGUHETBX-IEBWSBKVSA-N 1 0 396.403 3.260 50 5 GGBARO Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3[NH2+][C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000017299603 210208137 /nfs/dbraw/zinc/20/81/37/210208137.db2.gz DWUWSQJXVKBDNU-ONTIZHBOSA-N 1 0 395.459 3.446 50 5 GGBARO CN(C[C@@H]1CCC[N@@H+]2CCCC[C@@H]12)C(=O)Cn1ccc2c1cccc2[N+](=O)[O-] ZINC000409414773 529949796 /nfs/dbraw/zinc/94/97/96/529949796.db2.gz ODSBWDUDWOIGJG-WMZOPIPTSA-N 1 0 384.480 3.272 50 5 GGBARO CN(C[C@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)Cn1ccc2c1cccc2[N+](=O)[O-] ZINC000409414772 529966811 /nfs/dbraw/zinc/96/68/11/529966811.db2.gz ODSBWDUDWOIGJG-SJLPKXTDSA-N 1 0 384.480 3.272 50 5 GGBARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@@H]1N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002495794 209367890 /nfs/dbraw/zinc/36/78/90/209367890.db2.gz ZAILWGBGUHETBX-HKUYNNGSSA-N 1 0 396.403 3.260 50 5 GGBARO C[NH+](C)[C@@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc2ccccc21 ZINC000010335599 209332916 /nfs/dbraw/zinc/33/29/16/209332916.db2.gz LGCAIAPGGCNUBN-IBGZPJMESA-N 1 0 399.472 3.329 50 5 GGBARO COc1cc(CN2CC[NH+](Cc3ccccc3C)CC2)c([N+](=O)[O-])cc1OC ZINC000000865173 209274604 /nfs/dbraw/zinc/27/46/04/209274604.db2.gz HNAVHBKLRFKKAN-UHFFFAOYSA-N 1 0 385.464 3.238 50 5 GGBARO CN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)Cn1ccc2c1cccc2[N+](=O)[O-] ZINC000253411076 209219892 /nfs/dbraw/zinc/21/98/92/209219892.db2.gz ODSBWDUDWOIGJG-FUHWJXTLSA-N 1 0 384.480 3.272 50 5 biogenic GGBARO COc1c2c(cc3c1[C@@H](CC(=O)[C@H]1CCOC(C)(C)C1)[N+](C)(C)CC3)OCO2 ZINC000001279972 211503629 /nfs/dbraw/zinc/50/36/29/211503629.db2.gz XRSXIEBGBFSOTH-JKSUJKDBSA-N 1 0 390.500 3.262 50 5 biogenic GGBARO COc1c2c(cc3c1[C@H](CC(=O)c1cc(C)ccc1O)[N+](C)(C)CC3)OCO2 ZINC000001280395 211503343 /nfs/dbraw/zinc/50/33/43/211503343.db2.gz HBZBNXBPBQIULP-INIZCTEOSA-O 1 0 384.452 3.385 50 5 biogenic GGBARO Cn1c2cccc3c2c(c(NCCC[N+](C)(C)C)c1=O)-c1ccccc1C3=O ZINC000085408929 211176281 /nfs/dbraw/zinc/17/62/81/211176281.db2.gz JXVNMPZDVGOZMF-UHFFFAOYSA-O 1 0 376.480 3.258 50 5 GGBARO O=C(c1c[nH]nc1-c1ccc([N+](=O)[O-])cc1)N1CCC([NH+]2CCCCC2)CC1 ZINC000072328735 211091154 /nfs/dbraw/zinc/09/11/54/211091154.db2.gz YDMKTXWFQCACHY-UHFFFAOYSA-N 1 0 383.452 3.075 50 5 GGBARO Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3[NH2+][C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000020028427 210312675 /nfs/dbraw/zinc/31/26/75/210312675.db2.gz DWUWSQJXVKBDNU-VWPQPMDRSA-N 1 0 395.459 3.446 50 5 GGBARO COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H]3C[N@@H+](C)CC[C@@H]32)cc1[N+](=O)[O-] ZINC000006054887 570229859 /nfs/dbraw/zinc/22/98/59/570229859.db2.gz SIXSDQDRYMKEPA-WMZOPIPTSA-N 1 0 381.432 3.360 50 5 GGBARO C[N+]1(C[C@H](COCc2ccccc2)OC(=O)CCc2ccccc2)CCOCC1 ZINC000004836922 570311474 /nfs/dbraw/zinc/31/14/74/570311474.db2.gz DAXMHIAIDOJWKT-HSZRJFAPSA-N 1 0 398.523 3.225 50 5 GGBARO Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3[NH2+][C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000036034645 570515005 /nfs/dbraw/zinc/51/50/05/570515005.db2.gz DWUWSQJXVKBDNU-RZUBCFFCSA-N 1 0 395.459 3.446 50 5 GGBARO O=C(Nc1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1N1CC[NH2+]CC1 ZINC000004983943 570540678 /nfs/dbraw/zinc/54/06/78/570540678.db2.gz IAOWLAUWMMZPTI-UHFFFAOYSA-N 1 0 394.353 3.276 50 5 GGBARO COc1ccc([C@H](C[N+](=O)[O-])[C@H]2CCCC=C2[NH+]2CCOCC2)cc1OC ZINC000000945464 570734117 /nfs/dbraw/zinc/73/41/17/570734117.db2.gz JDIUZCZPZSDLBY-SJORKVTESA-N 1 0 376.453 3.080 50 5 GGBARO C[N+](C)(C)c1nc(N(c2ccccc2)c2ccccc2)nc(N2CCOCC2)n1 ZINC000003617100 570878186 /nfs/dbraw/zinc/87/81/86/570878186.db2.gz UPCHZPMUOIOAFQ-UHFFFAOYSA-N 1 0 391.499 3.375 50 5 GGBARO COc1ccccc1CC(=O)C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C ZINC000002098493 570941696 /nfs/dbraw/zinc/94/16/96/570941696.db2.gz OWCHDURVQDTYDD-SFHVURJKSA-N 1 0 398.479 3.308 50 5 biogenic GGBARO COc1c2c(cc3c1[C@@H](CC(=O)[C@@H]1CCOC(C)(C)C1)[N+](C)(C)CC3)OCO2 ZINC000001279973 570953117 /nfs/dbraw/zinc/95/31/17/570953117.db2.gz XRSXIEBGBFSOTH-HZPDHXFCSA-N 1 0 390.500 3.262 50 5 biogenic GGBARO COc1ccc(CC(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000001280380 570954006 /nfs/dbraw/zinc/95/40/06/570954006.db2.gz PRYBKAJFMKIXDT-LJQANCHMSA-N 1 0 398.479 3.308 50 5 biogenic GGBARO COc1ccccc1N1C[C@](O)(c2cccc([N+](=O)[O-])c2)[N+]2=C1CCCCC2 ZINC000002974497 1398323030 /nfs/dbraw/zinc/32/30/30/1398323030.db2.gz ZPSPSTBFHPBLGC-NRFANRHFSA-N 1 0 382.440 3.254 50 5 GGBARO O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000004983845 1398408725 /nfs/dbraw/zinc/40/87/25/1398408725.db2.gz VXRSWHFFRSBNQS-UHFFFAOYSA-N 1 0 394.353 3.276 50 5 GGBARO COc1ccc([N+]2=C3CCCCCN3C[C@]2(O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001909457 220500443 /nfs/dbraw/zinc/50/04/43/220500443.db2.gz HZKYSRQQWRJSFU-NRFANRHFSA-N 1 0 382.440 3.254 50 5 GGBARO COc1ccc([N+]2=C3CCCCCN3C[C@@]2(O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000017159645 221381198 /nfs/dbraw/zinc/38/11/98/221381198.db2.gz BWKFRWKJOGXHGF-OAQYLSRUSA-N 1 0 382.440 3.254 50 5 GGBARO CN(C)c1nc(-c2ccc([N+](=O)[O-])cc2)[n+](Cc2ccc([N+](=O)[O-])cc2)s1 ZINC000004304273 570219298 /nfs/dbraw/zinc/21/92/98/570219298.db2.gz OZJISDKVBNNXLZ-UHFFFAOYSA-N 1 0 386.413 3.028 50 5 GGBARO COc1c2c(cc3c1[C@H](C[C@@H](O)[C@H]1CCOC(C)(C)C1)[N+](C)(C)CC3)OCO2 ZINC000100748370 570438119 /nfs/dbraw/zinc/43/81/19/570438119.db2.gz NDEKLSGDZJXAAG-YESZJQIVSA-N 1 0 392.516 3.054 50 5 biogenic GGBARO Cc1c(O[C@H](C)C(=O)NCCC[NH+](C)C)ccc2c3ccccc3c(=O)oc12 ZINC000006660224 570523509 /nfs/dbraw/zinc/52/35/09/570523509.db2.gz QSIMXIXDKYMFDO-OAHLLOKOSA-N 1 0 382.460 3.090 50 5 GGBARO COc1ccc([C@H](C[N+](=O)[O-])[C@@H]2CCCC=C2[NH+]2CCOCC2)cc1OC ZINC000000945466 570734215 /nfs/dbraw/zinc/73/42/15/570734215.db2.gz JDIUZCZPZSDLBY-IRXDYDNUSA-N 1 0 376.453 3.080 50 5 GGBARO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc4c(c1)OCO4)[N+](C)(C)CC3)OCO2 ZINC000002118508 570834976 /nfs/dbraw/zinc/83/49/76/570834976.db2.gz WLUFFQSGSGIQMG-OAHLLOKOSA-N 1 0 398.435 3.099 50 5 biogenic GGBARO COc1cccc(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c1 ZINC000001280002 570953058 /nfs/dbraw/zinc/95/30/58/570953058.db2.gz PLDCSSJHZFQWSC-KRWDZBQOSA-N 1 0 384.452 3.379 50 5 biogenic GGBARO COC(=O)[C@@H]1C[C@@]23CCC[N@+]4(C)CC[C@@]5(c6ccccc6N(C(C)=O)[C@]15CC2)[C@@H]34 ZINC000252460007 570959452 /nfs/dbraw/zinc/95/94/52/570959452.db2.gz AVRZAJRDJDMMDG-PHJBHIMUSA-N 1 0 395.523 3.016 50 5 GGBARO COc1ccc(N2C[C@@](O)(c3ccc([N+](=O)[O-])cc3)[N+]3=C2CCCCC3)cc1 ZINC000002974594 1398323442 /nfs/dbraw/zinc/32/34/42/1398323442.db2.gz WZPQXUVEFXGPQL-OAQYLSRUSA-N 1 0 382.440 3.254 50 5 GGBARO CCc1ccc(OCCNc2cc(N3CC[NH2+][C@@H](C)C3)ccc2[N+](=O)[O-])cc1 ZINC000004180851 1398382494 /nfs/dbraw/zinc/38/24/94/1398382494.db2.gz DUCMTCXRNAFIQO-INIZCTEOSA-N 1 0 384.480 3.446 50 5 GGBARO O=C(COc1ccccc1[N+](=O)[O-])NC[C@H](c1cccs1)[NH+]1CCCCC1 ZINC000027584764 1400062803 /nfs/dbraw/zinc/06/28/03/1400062803.db2.gz RMQMRLTWKPKWJM-MRXNPFEDSA-N 1 0 389.477 3.379 50 5 GGBARO