smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCc1cc(C[N@H+](C)C[C@H]2CCOC2)ccc1OC(C)C ZINC000820505658 1020193675 /nfs/dbraw/zinc/19/36/75/1020193675.db2.gz POVUBMZWFACRSA-QGZVFWFLSA-N 1 0 303.446 3.671 50 30 DHEARO COc1cc(F)c([C@@H](C)[NH2+][C@H](C)CC(C)(C)C#N)cc1OC ZINC000585136889 1023000334 /nfs/dbraw/zinc/00/03/34/1023000334.db2.gz XQRLOFREWLQEHD-VXGBXAGGSA-N 1 0 308.397 3.822 50 30 DHEARO N#Cc1ccc(F)c(C[N@H+]2CCC[C@](O)(c3ccccc3)CC2)c1 ZINC000225674982 186288181 /nfs/dbraw/zinc/28/81/81/186288181.db2.gz HPGZWSOHYIBOER-HXUWFJFHSA-N 1 0 324.399 3.571 50 30 DHEARO CC(C)Cc1nc(C#N)c(NC[C@H](c2ccsc2)[NH+](C)C)o1 ZINC000072427578 191161574 /nfs/dbraw/zinc/16/15/74/191161574.db2.gz CYCAZIPAABXLKC-CQSZACIVSA-N 1 0 318.446 3.521 50 30 DHEARO O=C(C[n+]1ccccc1-c1ccccn1)c1ccc(Cl)cc1 ZINC000002496374 180927661 /nfs/dbraw/zinc/92/76/61/180927661.db2.gz CDVNGFNINIGLSB-UHFFFAOYSA-N 1 0 309.776 3.572 50 30 DHEARO CCc1ccc(C[N@H+](C)[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000003431406 181018875 /nfs/dbraw/zinc/01/88/75/181018875.db2.gz RFNKZHOWCHBEKY-OAHLLOKOSA-N 1 0 321.424 3.580 50 30 DHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@H](C)CC)[C@H]3C[C@@H]12 ZINC000004028650 181064353 /nfs/dbraw/zinc/06/43/53/181064353.db2.gz HAMJOCRXXCFPGB-FEFVAOQBSA-N 1 0 305.462 3.689 50 30 biogenic DHEARO [NH2+]=C(Cc1cccc2ccccc21)NOC(=O)c1cccs1 ZINC000004191621 181084067 /nfs/dbraw/zinc/08/40/67/181084067.db2.gz HUYVLVWVLPXXIS-UHFFFAOYSA-N 1 0 310.378 3.573 50 30 aggregator DHEARO [NH2+]=C(Cc1cccc2ccccc21)NOC(=O)c1ccccc1 ZINC000004392895 181106423 /nfs/dbraw/zinc/10/64/23/181106423.db2.gz KRYNAAZXPDVAMS-UHFFFAOYSA-N 1 0 304.349 3.512 50 30 DHEARO O[C@@](C#CC[NH+]1CCCCCC1)(c1ccccc1)C1CCCC1 ZINC000004819806 181156611 /nfs/dbraw/zinc/15/66/11/181156611.db2.gz UGXGHBWOZDIBTC-NRFANRHFSA-N 1 0 311.469 3.944 50 30 DHEARO O[C@@](C#CC[NH+]1CCCCC1)(c1ccccc1)c1cccc(F)c1 ZINC000004851342 181163291 /nfs/dbraw/zinc/16/32/91/181163291.db2.gz OJRQBSNCRLEJGU-NRFANRHFSA-N 1 0 323.411 3.551 50 30 DHEARO c1ccc(C(O/N=C2/C[NH+]3CCC2CC3)c2ccccc2)cc1 ZINC000017144032 182077140 /nfs/dbraw/zinc/07/71/40/182077140.db2.gz QBQZCWNJZPUFGJ-VZCXRCSSSA-N 1 0 306.409 3.874 50 30 DHEARO N#Cc1c(Cl)nc(Cl)c2c1CC[N@H+](C1CCCCC1)C2 ZINC000020792671 182247439 /nfs/dbraw/zinc/24/74/39/182247439.db2.gz FPJAUPDZZURTQL-UHFFFAOYSA-N 1 0 310.228 3.951 50 30 DHEARO Cc1ccc(C[N@H+](C)CCC(=O)Nc2ccc(C#N)cc2)c(C)c1 ZINC000024813181 182392220 /nfs/dbraw/zinc/39/22/20/182392220.db2.gz WWJOCNJABMORPP-UHFFFAOYSA-N 1 0 321.424 3.636 50 30 DHEARO C=CCC[C@@H](O)C[N@@H+](CCC(C)C)Cc1ccc(OC)cc1 ZINC000036095308 518712933 /nfs/dbraw/zinc/71/29/33/518712933.db2.gz XBLHOXPSVJANFB-GOSISDBHSA-N 1 0 305.462 3.870 50 30 DHEARO C=CCOc1c(Cl)cc(C[NH2+]Cc2cccnc2)cc1OC ZINC000004413450 519003393 /nfs/dbraw/zinc/00/33/93/519003393.db2.gz HVWWHGYGFNVKOJ-UHFFFAOYSA-N 1 0 318.804 3.598 50 30 DHEARO C=CCc1cc(C)ccc1OCCOCC[NH+]1CCC(C)CC1 ZINC000003001745 519130185 /nfs/dbraw/zinc/13/01/85/519130185.db2.gz CNLUHFVBHQRJMJ-UHFFFAOYSA-N 1 0 317.473 3.851 50 30 DHEARO C=CCc1ccccc1OCCCC[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000020167319 519142508 /nfs/dbraw/zinc/14/25/08/519142508.db2.gz HAXWKPMSXNFRIR-IAGOWNOFSA-N 1 0 303.446 3.683 50 30 DHEARO Cc1cc(C)c[n+](CC(=O)Nc2cc(Cl)ccc2Cl)c1 ZINC000002529536 563307805 /nfs/dbraw/zinc/30/78/05/563307805.db2.gz PSVCGCWKQZXURH-UHFFFAOYSA-O 1 0 310.204 3.536 50 30 DHEARO Cc1nc(CNC(N[C@@H](C)c2cccs2)=[NH+]C(C)C)cs1 ZINC000071905177 563332090 /nfs/dbraw/zinc/33/20/90/563332090.db2.gz XRVXYQBICSOWHI-NSHDSACASA-N 1 0 322.503 3.718 50 30 DHEARO C=CCN(C)C(=O)Nc1cccc(C[N@H+]2CCCC[C@H]2C)c1 ZINC000096152393 563822269 /nfs/dbraw/zinc/82/22/69/563822269.db2.gz VLYWTLVKFKOFKP-OAHLLOKOSA-N 1 0 301.434 3.711 50 30 DHEARO CCCCc1ccc(NC(=O)C[n+]2cc3ccccc3cn2)cc1 ZINC000002519845 563847484 /nfs/dbraw/zinc/84/74/84/563847484.db2.gz OBMLTPLNALEXGL-UHFFFAOYSA-O 1 0 320.416 3.504 50 30 DHEARO N#Cc1ccc(C[NH+]2CCC([C@H](O)c3ccccc3)CC2)cc1 ZINC000026115064 563851040 /nfs/dbraw/zinc/85/10/40/563851040.db2.gz HYLYCTIOUULIQS-HXUWFJFHSA-N 1 0 306.409 3.504 50 30 DHEARO COC(=O)c1cc(C[NH2+][C@H](C)c2ccc(C#N)cc2)c(C)s1 ZINC000271703254 563912834 /nfs/dbraw/zinc/91/28/34/563912834.db2.gz UKGVSNPHFAVJHG-LLVKDONJSA-N 1 0 314.410 3.566 50 30 DHEARO N#Cc1ccc(C[NH2+]Cc2cc(Br)cs2)cc1 ZINC000037505751 563918084 /nfs/dbraw/zinc/91/80/84/563918084.db2.gz NEXZALRHWGUHTJ-UHFFFAOYSA-N 1 0 307.216 3.672 50 30 DHEARO N#Cc1cccc(C[NH2+]Cc2cc(Br)cs2)c1 ZINC000037501685 563918151 /nfs/dbraw/zinc/91/81/51/563918151.db2.gz CMYMJOWWUHNNNS-UHFFFAOYSA-N 1 0 307.216 3.672 50 30 DHEARO C[C@@H]1CC[C@H](O)[C@@H]([C@@H]2CCCC[N@@H+]2Cc2ccc(C#N)cc2)C1 ZINC000242302299 563920493 /nfs/dbraw/zinc/92/04/93/563920493.db2.gz YREPJBDPCOHFDG-XCLNPWKQSA-N 1 0 312.457 3.710 50 30 DHEARO N#Cc1ccc(CSc2nc3ccccc3c(=[NH2+])s2)cc1 ZINC000008150699 563927387 /nfs/dbraw/zinc/92/73/87/563927387.db2.gz VHHRGEDBIMVOEF-UHFFFAOYSA-N 1 0 309.419 3.940 50 30 DHEARO CC[NH+](CC)CCCNc1oc(-c2ccccc2C)nc1C#N ZINC000002377889 563927392 /nfs/dbraw/zinc/92/73/92/563927392.db2.gz POBIJPMJFGTNLA-UHFFFAOYSA-N 1 0 312.417 3.666 50 30 DHEARO Cc1nc(C#N)c(NC[C@H](c2cccs2)[NH+]2CCCCC2)o1 ZINC000027795045 563927848 /nfs/dbraw/zinc/92/78/48/563927848.db2.gz LFINLXWKZHZCFR-CQSZACIVSA-N 1 0 316.430 3.555 50 30 DHEARO N#Cc1cccc(C[NH2+]Cc2csc(Br)c2)c1 ZINC000030918640 563943938 /nfs/dbraw/zinc/94/39/38/563943938.db2.gz MLMONSYFIRWOJE-UHFFFAOYSA-N 1 0 307.216 3.672 50 30 DHEARO O[C@@](C#CC[NH+]1CCCCC1)(c1ccccc1)C12CCC(CC1)C2 ZINC000067319212 563949007 /nfs/dbraw/zinc/94/90/07/563949007.db2.gz FYFAMKTVADWVSO-VTLFHKLASA-N 1 0 323.480 3.944 50 30 DHEARO Cc1c([C@H](C)[NH2+]Cc2ccc(C#N)cc2)cnn1-c1ccccc1 ZINC000069896952 563955164 /nfs/dbraw/zinc/95/51/64/563955164.db2.gz SADVTJZYSUESJD-HNNXBMFYSA-N 1 0 316.408 3.903 50 30 DHEARO C=CCNc1ncnc2c1cnn2-c1ccc(Cl)c(Cl)c1 ZINC000010386398 563958871 /nfs/dbraw/zinc/95/88/71/563958871.db2.gz VYKUHVCRUJPMGP-UHFFFAOYSA-N 1 0 320.183 3.720 50 30 DHEARO N#Cc1cccc(C[NH2+][C@H](c2ccc(F)cc2)[C@@H]2CCCO2)c1 ZINC000071837257 563958973 /nfs/dbraw/zinc/95/89/73/563958973.db2.gz XTAJINUGUBDCOV-RBUKOAKNSA-N 1 0 310.372 3.707 50 30 DHEARO N#Cc1ccc(C[NH2+][C@@H](c2ccc(F)cc2)[C@@H]2CCCO2)cc1 ZINC000071837252 563959092 /nfs/dbraw/zinc/95/90/92/563959092.db2.gz MJHWMGYJLRWUOG-OALUTQOASA-N 1 0 310.372 3.707 50 30 DHEARO N#Cc1cccc(C[NH2+]CCc2coc(-c3ccccc3)n2)c1 ZINC000078552437 563961214 /nfs/dbraw/zinc/96/12/14/563961214.db2.gz MRHGEABHFDHJBN-UHFFFAOYSA-N 1 0 303.365 3.546 50 30 DHEARO C[C@H](C(=NO)c1ccc(F)cc1)[N+](=O)C=CCc1ccccc1 ZINC000885976782 1025426597 /nfs/dbraw/zinc/42/65/97/1025426597.db2.gz GTKHLZQDCHZPPA-WUZFQFNCSA-N 1 0 312.344 3.687 50 30 DHEARO Cc1cccc([C@@H](C)[NH2+]C2CCN(c3ccc(C#N)cn3)CC2)c1 ZINC000095421718 185360940 /nfs/dbraw/zinc/36/09/40/185360940.db2.gz IPHOOOWUHPOSEI-MRXNPFEDSA-N 1 0 320.440 3.581 50 30 DHEARO C[C@@H](c1ccccc1)[NH+]1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000072308159 191118389 /nfs/dbraw/zinc/11/83/89/191118389.db2.gz IFYTZIWMTSCQJQ-FXAWDEMLSA-N 1 0 305.425 3.630 50 30 DHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCCCC4)[C@@H]3C[C@@H]12 ZINC000004074011 181069724 /nfs/dbraw/zinc/06/97/24/181069724.db2.gz CVMLXNCFHILZJB-KVIJGQROSA-N 1 0 317.473 3.787 50 30 biogenic DHEARO O=C(C[n+]1ccc2ccccc2c1)C12CC3CC(CC(C3)C1)C2 ZINC000004652927 181132203 /nfs/dbraw/zinc/13/22/03/181132203.db2.gz FPDQYJLQXBWJGL-UHFFFAOYSA-N 1 0 306.429 3.913 50 30 DHEARO CCOC(=O)C[N+]1(C[C@H]2[C@H](C)CC(C)=C[C@@H]2C)CCCCC1 ZINC000004675107 181135327 /nfs/dbraw/zinc/13/53/27/181135327.db2.gz STWYYIRIFPLEOS-RCCFBDPRSA-N 1 0 308.486 3.789 50 30 DHEARO CCOC(=O)C[N+]1(C[C@@H]2[C@@H](C)C=C(C)C[C@@H]2C)CCCCC1 ZINC000004675113 181135482 /nfs/dbraw/zinc/13/54/82/181135482.db2.gz STWYYIRIFPLEOS-OKZBNKHCSA-N 1 0 308.486 3.789 50 30 DHEARO C[C@H]1CC[N@H+](C)C[C@@H]1C#CC(O)(c1ccccc1)c1ccccc1 ZINC000004828480 181157972 /nfs/dbraw/zinc/15/79/72/181157972.db2.gz BFXRASMNEAQTBE-OALUTQOASA-N 1 0 319.448 3.514 50 30 DHEARO C[NH+](C)C1(C#CC(O)(c2ccccc2)c2ccccc2)CCCC1 ZINC000004833543 181159220 /nfs/dbraw/zinc/15/92/20/181159220.db2.gz XBBFLUFWTLRMAU-UHFFFAOYSA-N 1 0 319.448 3.800 50 30 DHEARO N#Cc1ccc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000019797713 182151005 /nfs/dbraw/zinc/15/10/05/182151005.db2.gz KDJVBFYZSWSDJF-UHFFFAOYSA-N 1 0 311.816 3.534 50 30 DHEARO C=CCCC[C@H](C)[N@@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000095459860 335036569 /nfs/dbraw/zinc/03/65/69/335036569.db2.gz UJJUZCTXUSWPSP-SFHVURJKSA-N 1 0 311.473 3.811 50 30 DHEARO Cc1c(C#N)c(-c2ccc([C@H](C)[NH+]3CCOCC3)cc2)c(C)n1C ZINC000426522869 257247666 /nfs/dbraw/zinc/24/76/66/257247666.db2.gz KBFHGOFMXIPXRC-AWEZNQCLSA-N 1 0 323.440 3.574 50 30 DHEARO C=CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1cccc(OC)c1 ZINC000036098233 518725930 /nfs/dbraw/zinc/72/59/30/518725930.db2.gz GNHRSKVKHBMVOX-KRWDZBQOSA-N 1 0 315.413 3.618 50 30 DHEARO C=CC[N@H+](Cc1ccc(NC(C)=O)cc1)Cc1cccc(OC)c1 ZINC000055371219 518782295 /nfs/dbraw/zinc/78/22/95/518782295.db2.gz NYECQNZQPNBOIE-UHFFFAOYSA-N 1 0 324.424 3.842 50 30 DHEARO C=CCc1cc(OC)ccc1OCC[N@H+](C)Cc1ccccc1 ZINC000004915498 519132662 /nfs/dbraw/zinc/13/26/62/519132662.db2.gz QYAFVXAGTSETMW-UHFFFAOYSA-N 1 0 311.425 3.935 50 30 DHEARO CCCCCCCC[NH2+]CC(=O)n1c2ccccc2sc1=O ZINC000003106458 520035385 /nfs/dbraw/zinc/03/53/85/520035385.db2.gz FJZPMNOYJGTXGO-UHFFFAOYSA-N 1 0 320.458 3.653 50 30 DHEARO CCCCCCC[NH2+][C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000033353621 520059582 /nfs/dbraw/zinc/05/95/82/520059582.db2.gz FYPCVVXZDOORMJ-HNNXBMFYSA-N 1 0 322.836 3.532 50 30 DHEARO CC[C@H](C)NC(=[NH2+])NCC1(c2cccc(Cl)c2)CCCC1 ZINC000058184817 523821371 /nfs/dbraw/zinc/82/13/71/523821371.db2.gz CLZGTSSVHRUBDX-ZDUSSCGKSA-N 1 0 307.869 3.855 50 30 DHEARO Cc1cccc(CN=C2Nc3ccccc3NC23CC[NH2+]CC3)c1 ZINC000032918743 524325384 /nfs/dbraw/zinc/32/53/84/524325384.db2.gz JRICNIJDAPIUBW-UHFFFAOYSA-N 1 0 320.440 3.553 50 30 DHEARO O=C(C[n+]1ccc2ccccc2c1)Nc1ccc(F)c(Cl)c1 ZINC000007714886 563341517 /nfs/dbraw/zinc/34/15/17/563341517.db2.gz LQIYEPZUKXCTFR-UHFFFAOYSA-O 1 0 315.755 3.559 50 30 DHEARO N#CC1(c2ccccc2)CC[NH+](CCCc2cccnc2)CC1 ZINC000244794707 563779809 /nfs/dbraw/zinc/77/98/09/563779809.db2.gz QRYVODDVOQFPHP-UHFFFAOYSA-N 1 0 305.425 3.572 50 30 DHEARO CC[N@+](C)(CC#C[C@](O)(c1ccccc1)C1CCCC1)C(C)C ZINC000239347228 563879904 /nfs/dbraw/zinc/87/99/04/563879904.db2.gz MMJITLAKONISGX-FCHUYYIVSA-N 1 0 314.493 3.943 50 30 DHEARO Cc1ccc(NCc2ccccc2C[NH+]2CCCCC2)nc1C#N ZINC000170604891 563907256 /nfs/dbraw/zinc/90/72/56/563907256.db2.gz PZVOUWCSSQDVLZ-UHFFFAOYSA-N 1 0 320.440 3.860 50 30 DHEARO CCCCC(=O)Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C ZINC000002190581 563917063 /nfs/dbraw/zinc/91/70/63/563917063.db2.gz PRRMXQFQNNOMJN-UHFFFAOYSA-N 1 0 319.474 3.908 50 30 DHEARO C[NH+](C)[C@@H](CNc1oc(-c2ccccc2)nc1C#N)c1ccco1 ZINC000027562401 563925882 /nfs/dbraw/zinc/92/58/82/563925882.db2.gz CAMYXVCOGJGCTO-HNNXBMFYSA-N 1 0 322.368 3.521 50 30 DHEARO N#Cc1cccc(C(=O)Nc2cccc(C[NH+]3CCCCC3)c2)c1 ZINC000031621492 563944613 /nfs/dbraw/zinc/94/46/13/563944613.db2.gz OMSIZYQQHMLIIF-UHFFFAOYSA-N 1 0 319.408 3.796 50 30 DHEARO CCN(CC)c1ccc(/C=[NH+]\[C@@H]2CCO[C@@H](C3CC3)C2)c(O)c1 ZINC000588467624 1015792308 /nfs/dbraw/zinc/79/23/08/1015792308.db2.gz YYTQDENXZNZUML-CARGHONOSA-N 1 0 316.445 3.615 50 30 DHEARO C[C@H](C(=NO)c1ccc(F)cc1)[N+](=O)C=CCc1ccccc1 ZINC000885976780 1025427135 /nfs/dbraw/zinc/42/71/35/1025427135.db2.gz GTKHLZQDCHZPPA-KBFYZFDQSA-N 1 0 312.344 3.687 50 30 DHEARO Cc1ccc(NC(=O)CC[NH2+][C@@H]2CCC[C@H](C#N)C2)c(Cl)c1 ZINC000225576032 186279589 /nfs/dbraw/zinc/27/95/89/186279589.db2.gz XNSAPTBKDGFNKV-UONOGXRCSA-N 1 0 319.836 3.649 50 30 DHEARO C[C@H](c1ccccc1)[NH+]1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000072308158 191118268 /nfs/dbraw/zinc/11/82/68/191118268.db2.gz IFYTZIWMTSCQJQ-XLIONFOSSA-N 1 0 305.425 3.630 50 30 DHEARO C[C@@H](c1ccccc1)[NH+]1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000072308157 191118515 /nfs/dbraw/zinc/11/85/15/191118515.db2.gz IFYTZIWMTSCQJQ-PXNSSMCTSA-N 1 0 305.425 3.630 50 30 DHEARO Cc1n(C)c2ccccc2[n+]1CC(=O)c1ccc(C(C)(C)C)cc1 ZINC000003251487 180996240 /nfs/dbraw/zinc/99/62/40/180996240.db2.gz JSHKKSGQFCBUSK-UHFFFAOYSA-N 1 0 321.444 3.955 50 30 DHEARO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](C[NH+]4CCCCC4)[C@H]3C[C@@H]12 ZINC000004074014 181069421 /nfs/dbraw/zinc/06/94/21/181069421.db2.gz CVMLXNCFHILZJB-AISVETHESA-N 1 0 317.473 3.787 50 30 biogenic DHEARO [NH2+]=C(Cc1cccc2ccccc21)NOC(=O)c1ccc(F)cc1 ZINC000004170065 181080746 /nfs/dbraw/zinc/08/07/46/181080746.db2.gz OCEQNEAPUCAHGF-UHFFFAOYSA-N 1 0 322.339 3.651 50 30 DHEARO Cc1sc(N=NC2CC[NH+](C)CC2)nc1-c1ccc(C)cc1 ZINC000004537109 181120716 /nfs/dbraw/zinc/12/07/16/181120716.db2.gz DRPFKQIJVKUUAO-UHFFFAOYSA-N 1 0 314.458 3.920 50 30 DHEARO Cc1sc[n+](CC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c1C ZINC000005446070 181244340 /nfs/dbraw/zinc/24/43/40/181244340.db2.gz KNMOZUAZQOANPP-DAXOMENPSA-N 1 0 310.483 3.656 50 30 DHEARO CCN(CC)c1ccc(/C=[NH+]/[C@@H]2CCO[C@@H](C3CC3)C2)c(O)c1 ZINC000154225835 256587303 /nfs/dbraw/zinc/58/73/03/256587303.db2.gz YYTQDENXZNZUML-MXMCTPPNSA-N 1 0 316.445 3.615 50 30 DHEARO C=CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1cccc(F)c1 ZINC000036104266 518725520 /nfs/dbraw/zinc/72/55/20/518725520.db2.gz KHDBPAFIVKHNKQ-KRWDZBQOSA-N 1 0 303.377 3.748 50 30 DHEARO C=CCc1cc(C)ccc1OCCC[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000020167113 519129437 /nfs/dbraw/zinc/12/94/37/519129437.db2.gz IJMONJPOIKUJHI-IRXDYDNUSA-N 1 0 303.446 3.602 50 30 DHEARO C=CCn1cc(C[NH2+]Cc2ccc(O[C@@H](C)CC)cc2)c(C)n1 ZINC000055199605 519281607 /nfs/dbraw/zinc/28/16/07/519281607.db2.gz HJYQZCBRUGZQBR-HNNXBMFYSA-N 1 0 313.445 3.845 50 30 DHEARO C[NH+]=C(NCc1cc2ccccc2o1)N(C)Cc1ccccc1 ZINC000072271863 563428817 /nfs/dbraw/zinc/42/88/17/563428817.db2.gz SBOJWVDCYZPCQT-UHFFFAOYSA-N 1 0 307.397 3.640 50 30 DHEARO Cc1nn(C)c(Cl)c1[C@@H]1CCCN1Cc1ccc(C#N)cc1 ZINC000075604992 563459379 /nfs/dbraw/zinc/45/93/79/563459379.db2.gz HLFJLMOPONVHRB-HNNXBMFYSA-N 1 0 314.820 3.591 50 30 DHEARO C=CC[NH2+]Cc1nn(Cc2ccc(C)cc2)nc1-c1ccccc1 ZINC000248057769 563606270 /nfs/dbraw/zinc/60/62/70/563606270.db2.gz CGACZCJABRMXJD-UHFFFAOYSA-N 1 0 318.424 3.577 50 30 DHEARO Cc1cnc([C@H](C)NC(=O)[C@H]2CC[N@@H+](C3CCCCC3)C2)o1 ZINC000329315969 563606298 /nfs/dbraw/zinc/60/62/98/563606298.db2.gz BDQWREMSVFGNSH-KBPBESRZSA-N 1 0 305.422 3.655 50 30 DHEARO CN1CCc2c(C#N)c(/N=C/c3c[nH]c4ccccc34)sc2C1 ZINC000000503916 563654520 /nfs/dbraw/zinc/65/45/20/563654520.db2.gz ZZRNSKNKGXSBFS-UFFVCSGVSA-N 1 0 320.421 3.840 50 30 DHEARO O[C@@](C#CC[NH+]1CCCCC1)(c1ccccc1)C1CCCCC1 ZINC000002469748 563842714 /nfs/dbraw/zinc/84/27/14/563842714.db2.gz IXXCPZGOFVCPCH-NRFANRHFSA-N 1 0 311.469 3.944 50 30 DHEARO CCOC(=O)C[N+]1(C[C@@H]2[C@H](C)C=C(C)C[C@H]2C)CCCCC1 ZINC000245253923 563881565 /nfs/dbraw/zinc/88/15/65/563881565.db2.gz STWYYIRIFPLEOS-KZNAEPCWSA-N 1 0 308.486 3.789 50 30 DHEARO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2)c1 ZINC000012987156 563929176 /nfs/dbraw/zinc/92/91/76/563929176.db2.gz SLKOWEBZLCCQTD-IBGZPJMESA-N 1 0 322.408 3.913 50 30 DHEARO N#Cc1ccccc1C(=O)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000002514496 563930138 /nfs/dbraw/zinc/93/01/38/563930138.db2.gz TYWZKTMRJGUSSO-UHFFFAOYSA-N 1 0 304.393 3.775 50 30 DHEARO N#C[C@@H]1CC[C@H]([NH+]2CC(Cc3cccc(Br)c3)C2)C1 ZINC000888095900 1024689243 /nfs/dbraw/zinc/68/92/43/1024689243.db2.gz DXBSMSXNZWGCBY-CJNGLKHVSA-N 1 0 319.246 3.616 50 30 DHEARO Cc1c(C[N@@H+]2CCC[C@H](c3ccccc3C)C2)cc(C#N)n1C ZINC000072425467 191159394 /nfs/dbraw/zinc/15/93/94/191159394.db2.gz CAKQKVVJTZPUDO-KRWDZBQOSA-N 1 0 307.441 3.893 50 30 DHEARO C=C(C)c1cccc(C(C)(C)NC(=O)NCC[NH+](CC)CC)c1 ZINC000003165935 180987966 /nfs/dbraw/zinc/98/79/66/180987966.db2.gz FYKHMVHCYSCVJG-UHFFFAOYSA-N 1 0 317.477 3.596 50 30 DHEARO CCc1ccc(C[N@H+](C)[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000003431402 181018997 /nfs/dbraw/zinc/01/89/97/181018997.db2.gz RFNKZHOWCHBEKY-HNNXBMFYSA-N 1 0 321.424 3.580 50 30 DHEARO C=CC[NH2+]CCCOc1ccc(Br)cc1Cl ZINC000003461383 181023860 /nfs/dbraw/zinc/02/38/60/181023860.db2.gz KVUGMVDHKMXCSX-UHFFFAOYSA-N 1 0 304.615 3.647 50 30 DHEARO Cc1ccc(C(=[NH2+])NOC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000005091050 181202178 /nfs/dbraw/zinc/20/21/78/181202178.db2.gz MJTMHDVNFZKGED-UHFFFAOYSA-N 1 0 323.179 3.779 50 30 DHEARO CC[NH+](CC)CCCNc1oc(/C=C/c2ccccc2)nc1C#N ZINC000005164824 181212616 /nfs/dbraw/zinc/21/26/16/181212616.db2.gz NNJABPLPNUWLEI-VAWYXSNFSA-N 1 0 324.428 3.860 50 30 DHEARO N#Cc1cccc(C[NH2+][C@@H](c2ccc3c(c2)OCCO3)C2CC2)c1 ZINC000065473631 184350826 /nfs/dbraw/zinc/35/08/26/184350826.db2.gz AXAKPISFINWYHI-HXUWFJFHSA-N 1 0 320.392 3.570 50 30 DHEARO C=CC[N@@H+](C)Cc1ccc(C(=O)Nc2c(C)cc(C)nc2C)cc1 ZINC000065469994 184350864 /nfs/dbraw/zinc/35/08/64/184350864.db2.gz KAXQLUXWKGYJSO-UHFFFAOYSA-N 1 0 323.440 3.877 50 30 DHEARO COc1nccc(-c2cccc([C@@H](C)[NH+]3CCCC3)c2)c1C#N ZINC000065508910 184357513 /nfs/dbraw/zinc/35/75/13/184357513.db2.gz RPDPSHMCGCPAHP-CQSZACIVSA-N 1 0 307.397 3.786 50 30 DHEARO C=CCC[C@H](O)C[N@@H+](CCC(C)C)Cc1ccc(OC)cc1 ZINC000036095309 518724006 /nfs/dbraw/zinc/72/40/06/518724006.db2.gz XBLHOXPSVJANFB-SFHVURJKSA-N 1 0 305.462 3.870 50 30 DHEARO C=CCOc1ccccc1OCCCC[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000020653525 519073234 /nfs/dbraw/zinc/07/32/34/519073234.db2.gz XNCYFUOYDVEMBK-IAGOWNOFSA-N 1 0 319.445 3.520 50 30 DHEARO CC1(C)Cc2c(C#N)c(/N=C/N3CCCC3)sc2C(C)(C)[NH2+]1 ZINC000000274121 563235168 /nfs/dbraw/zinc/23/51/68/563235168.db2.gz VLDIVPTWXCHYAK-YBFXNURJSA-N 1 0 316.474 3.535 50 30 DHEARO C[C@@H](c1ccc(C#N)cc1)[N@@H+]1CCC[C@@H](c2noc(C3CC3)n2)C1 ZINC000229912999 563370894 /nfs/dbraw/zinc/37/08/94/563370894.db2.gz UNIWKXYEIBSUPQ-SUMWQHHRSA-N 1 0 322.412 3.759 50 30 DHEARO CCCC[N@H+](CC)CC(=O)N(CCC#N)c1cc(C)cc(C)c1 ZINC000071927977 563411412 /nfs/dbraw/zinc/41/14/12/563411412.db2.gz TXMNFJVQXRHGQL-UHFFFAOYSA-N 1 0 315.461 3.672 50 30 DHEARO CCCCCCCC[NH2+][C@H](C)CS(=O)(=O)c1ccccc1 ZINC000102265349 563558882 /nfs/dbraw/zinc/55/88/82/563558882.db2.gz VINZQLMTHMUDHZ-MRXNPFEDSA-N 1 0 311.491 3.799 50 30 DHEARO Cc1ccc(Cc2cnc(NC(=O)CN3CCCC3)s2)cc1 ZINC000051310101 563673595 /nfs/dbraw/zinc/67/35/95/563673595.db2.gz FAGBCJZPTJWFPR-UHFFFAOYSA-N 1 0 315.442 3.726 50 30 DHEARO C[N@@H+]1CCC[C@H](CNc2ncccc2C#N)[C@H]1c1cccs1 ZINC000107060431 563682661 /nfs/dbraw/zinc/68/26/61/563682661.db2.gz PBLRWPIQTWVLMK-ZBFHGGJFSA-N 1 0 312.442 3.510 50 30 DHEARO C=CCc1cc(Cl)ccc1OCCCC[NH2+]CCCOC ZINC000003003731 563747925 /nfs/dbraw/zinc/74/79/25/563747925.db2.gz OVJOMKAEYRONAA-UHFFFAOYSA-N 1 0 311.853 3.854 50 30 DHEARO CC[C@H](C)[N@@H+](Cc1ccsc1)Cc1cc(C#CCO)cs1 ZINC000055099796 563816928 /nfs/dbraw/zinc/81/69/28/563816928.db2.gz SHRMJAICUSDHDN-AWEZNQCLSA-N 1 0 319.495 3.954 50 30 DHEARO N#Cc1cccc(C[NH2+]Cc2ccc(Br)s2)c1 ZINC000037985158 563889585 /nfs/dbraw/zinc/88/95/85/563889585.db2.gz GSYUFAAEMJIUJU-UHFFFAOYSA-N 1 0 307.216 3.672 50 30 DHEARO CCc1ccc([C@@H](CNc2oc(C)nc2C#N)[NH+]2CCCC2)cc1 ZINC000238923567 563904289 /nfs/dbraw/zinc/90/42/89/563904289.db2.gz OVHQUYUFTOZPMI-GOSISDBHSA-N 1 0 324.428 3.666 50 30 DHEARO C=C(C)C[NH+]1CCC(NC(=O)C[C@@H]2C[C@H](C)CC(C)(C)C2)CC1 ZINC000170621961 563908552 /nfs/dbraw/zinc/90/85/52/563908552.db2.gz FFNXZBDWQWGOMU-IRXDYDNUSA-N 1 0 320.521 3.996 50 30 DHEARO C=CCC[C@H](C)[NH+]1CCN(c2ccc(C(C)=O)cc2F)CC1 ZINC000095983932 563933893 /nfs/dbraw/zinc/93/38/93/563933893.db2.gz PLUDQUCRNNUQJR-AWEZNQCLSA-N 1 0 304.409 3.505 50 30 DHEARO C[N@H+](Cc1cn2ccccc2c1C#N)[C@@H]1CCc2ccccc21 ZINC000070040545 563955760 /nfs/dbraw/zinc/95/57/60/563955760.db2.gz VTVIEPYBSJAOKI-LJQANCHMSA-N 1 0 301.393 3.930 50 30 DHEARO N#Cc1ccc(C[NH2+]CCc2coc(-c3ccccc3)n2)cc1 ZINC000071857532 563959344 /nfs/dbraw/zinc/95/93/44/563959344.db2.gz PERLERPDTMZGHT-UHFFFAOYSA-N 1 0 303.365 3.546 50 30 DHEARO C#CCCC1(CCC(=O)Nc2ccc(C[NH+]3CCCC3)cc2)N=N1 ZINC000952881106 1032667800 /nfs/dbraw/zinc/66/78/00/1032667800.db2.gz KIUYPZAHRVEGDZ-UHFFFAOYSA-N 1 0 324.428 3.577 50 30 DHEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(C(=O)N3CCCC3)CC2)CC1 ZINC000952961601 1032671967 /nfs/dbraw/zinc/67/19/67/1032671967.db2.gz DTMUBFWWPFGHGO-GOSISDBHSA-N 1 0 316.489 3.623 50 30 DHEARO C[C@@H](C1CC1)[N@H+](C)CC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000102186137 1031671228 /nfs/dbraw/zinc/67/12/28/1031671228.db2.gz VMNFCVJHLLXZCG-YQNUULROSA-N 1 0 312.457 3.597 50 30 DHEARO [NH2+]=C(NCc1ccccc1)SCc1ccc(-n2cccn2)cc1 ZINC000030025861 1036618856 /nfs/dbraw/zinc/61/88/56/1036618856.db2.gz YXZYHSAECLRDPZ-UHFFFAOYSA-N 1 0 322.437 3.620 50 30 DHEARO C[NH+](C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 ZINC000003800706 181046096 /nfs/dbraw/zinc/04/60/96/181046096.db2.gz WSEQXVZVJXJVFP-FQEVSTJZSA-N 1 0 324.399 3.813 50 30 endogenous,fda DHEARO CCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccc(C)cc1 ZINC000004785573 181151726 /nfs/dbraw/zinc/15/17/26/181151726.db2.gz HTDPHMLCRHFWLG-DZBQEORWSA-N 1 0 322.499 3.773 50 30 DHEARO OC1(CC#CC[NH+]2CCCCC2)c2ccccc2-c2ccccc21 ZINC000004860365 181164287 /nfs/dbraw/zinc/16/42/87/181164287.db2.gz YAFYSCSWTXSVRJ-UHFFFAOYSA-N 1 0 317.432 3.782 50 30 DHEARO C=CC[C@@H]1Nc2ccccc2[C@H]1C[C@H]([NH3+])C(O)(CC=C)CC=C ZINC000005119958 181205802 /nfs/dbraw/zinc/20/58/02/181205802.db2.gz SODVTAFKCBYHBN-AOIWGVFYSA-N 1 0 312.457 3.741 50 30 DHEARO Cc1ccccc1CN=C1Nc2ccccc2NC12CC[NH2+]CC2 ZINC000015862364 182022315 /nfs/dbraw/zinc/02/23/15/182022315.db2.gz MJJOJTVHORCBHJ-UHFFFAOYSA-N 1 0 320.440 3.553 50 30 DHEARO N#CCCCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000039929444 183023345 /nfs/dbraw/zinc/02/33/45/183023345.db2.gz CYOYAXYMDNQVEM-UHFFFAOYSA-N 1 0 319.452 3.697 50 30 DHEARO C=CC[NH+](CC=C)[C@H](CNc1ncnc2ccsc21)C(C)C ZINC000058648580 184126014 /nfs/dbraw/zinc/12/60/14/184126014.db2.gz NLOXDDXNAFVSNM-OAHLLOKOSA-N 1 0 316.474 3.802 50 30 DHEARO N#Cc1ccc(C[NH2+][C@H](c2ccc3c(c2)OCCO3)C2CC2)cc1 ZINC000065552657 184365181 /nfs/dbraw/zinc/36/51/81/184365181.db2.gz QYPLAJKXKWNYOW-FQEVSTJZSA-N 1 0 320.392 3.570 50 30 DHEARO Cc1ccccc1C[C@@H](C)[N@H+](C)CCCC1(C#N)CCOCC1 ZINC000252479677 257274737 /nfs/dbraw/zinc/27/47/37/257274737.db2.gz BJSVYYUDLZAUOQ-GOSISDBHSA-N 1 0 314.473 3.958 50 30 DHEARO C[C@H]([NH2+]C[C@H]1CCOC1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000328587279 533908309 /nfs/dbraw/zinc/90/83/09/533908309.db2.gz VCUIXGXVHYDHDE-DOTOQJQBSA-N 1 0 306.409 3.912 50 30 DHEARO C=CCn1cc(C[NH2+][C@H](C)COc2c(C)cccc2C)c(C)n1 ZINC000055393132 519283222 /nfs/dbraw/zinc/28/32/22/519283222.db2.gz GZXZZTYUHHMLTO-MRXNPFEDSA-N 1 0 313.445 3.551 50 30 DHEARO Cc1cc2c(cc1C)NC1(CC[NH2+]CC1)C(=NC1CCCC1)N2 ZINC000032918781 525591357 /nfs/dbraw/zinc/59/13/57/525591357.db2.gz SEHIFYGGOSCYFR-UHFFFAOYSA-N 1 0 312.461 3.604 50 30 DHEARO Cc1cccc[n+]1CC(=O)c1ccc2c(c1)Cc1ccccc1-2 ZINC000002566521 563309792 /nfs/dbraw/zinc/30/97/92/563309792.db2.gz NFFHDXJWUOEECR-UHFFFAOYSA-N 1 0 300.381 3.737 50 30 DHEARO Cc1ccc[n+](CC(=O)c2ccc3c(c2)Cc2ccccc2-3)c1 ZINC000002566983 563309807 /nfs/dbraw/zinc/30/98/07/563309807.db2.gz AGSGMDAJFUYDAC-UHFFFAOYSA-N 1 0 300.381 3.737 50 30 DHEARO CCN(C=[NH+]c1cc(C)c(C#N)c2nc3ccccc3n21)CC ZINC000097466988 563350659 /nfs/dbraw/zinc/35/06/59/563350659.db2.gz HIIYCXOHXYCHBF-UHFFFAOYSA-N 1 0 305.385 3.669 50 30 DHEARO C[C@H](c1ccc(C#N)cc1)[N@@H+]1CCC[C@@H](c2noc(C3CC3)n2)C1 ZINC000229913007 563370452 /nfs/dbraw/zinc/37/04/52/563370452.db2.gz UNIWKXYEIBSUPQ-CXAGYDPISA-N 1 0 322.412 3.759 50 30 DHEARO C[C@H]1C[N@H+](Cc2ccc(-c3ccccc3C#N)cc2)[C@@H](C)CO1 ZINC000032804207 563395370 /nfs/dbraw/zinc/39/53/70/563395370.db2.gz LSLJPLIQOKNCNR-HOTGVXAUSA-N 1 0 306.409 3.834 50 30 DHEARO CN(CCC#N)c1ccc(C[NH2+]CC2(c3ccccc3)CC2)cc1 ZINC000030637499 563437659 /nfs/dbraw/zinc/43/76/59/563437659.db2.gz MTMIFOBHGFKOFS-UHFFFAOYSA-N 1 0 319.452 3.858 50 30 DHEARO N#Cc1ccc(C[NH2+]Cc2ccc(N3CCCCC3)cc2)cc1 ZINC000047797753 563692725 /nfs/dbraw/zinc/69/27/25/563692725.db2.gz ADXGZFHLMZIPCA-UHFFFAOYSA-N 1 0 305.425 3.838 50 30 DHEARO N#Cc1ccc(C[NH2+]Cc2ccnc(OC3CCCC3)c2)cc1 ZINC000048711688 563699861 /nfs/dbraw/zinc/69/98/61/563699861.db2.gz OUDBEPXCQLEOET-UHFFFAOYSA-N 1 0 307.397 3.564 50 30 DHEARO C=C(C[C@H](C[NH+](C)C)C(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000002090600 563798580 /nfs/dbraw/zinc/79/85/80/563798580.db2.gz JLHLONGBLTXXTG-LJQANCHMSA-N 1 0 321.420 3.876 50 30 biogenic DHEARO C=CCN(Cc1ccccc1C)C(=O)CC[C@H]1CCC[N@@H+](C)C1 ZINC000055196563 563816874 /nfs/dbraw/zinc/81/68/74/563816874.db2.gz BYYGONRLGBJDND-GOSISDBHSA-N 1 0 314.473 3.632 50 30 DHEARO C=CCN(CC=C)Cc1nc(-c2ccc(F)c(OC)c2)oc1C ZINC000012594822 563838696 /nfs/dbraw/zinc/83/86/96/563838696.db2.gz JYYIZVLWZAVDFR-UHFFFAOYSA-N 1 0 316.376 3.972 50 30 DHEARO C[N@@H+]1CCCC[C@@]1(C)C#CC(O)(c1ccccc1)c1ccccc1 ZINC000001217260 563841118 /nfs/dbraw/zinc/84/11/18/563841118.db2.gz RAKUXMKMNIXLSC-NRFANRHFSA-N 1 0 319.448 3.800 50 30 DHEARO OC(CC#CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1 ZINC000002226475 563842453 /nfs/dbraw/zinc/84/24/53/563842453.db2.gz WJNKFUZWBNENLV-UHFFFAOYSA-N 1 0 319.448 3.802 50 30 DHEARO C=C(C)C[NH+]1CCC(NC(=O)C[C@@H]2C[C@@H](C)CC(C)(C)C2)CC1 ZINC000170621960 563908583 /nfs/dbraw/zinc/90/85/83/563908583.db2.gz FFNXZBDWQWGOMU-SJORKVTESA-N 1 0 320.521 3.996 50 30 DHEARO CC(C)(C)c1cn2c(n1)[C@@H](C[NH2+]CC(C)(C)CCC#N)CCC2 ZINC000089725137 563911142 /nfs/dbraw/zinc/91/11/42/563911142.db2.gz GRLIBRORVMXESG-OAHLLOKOSA-N 1 0 316.493 3.978 50 30 DHEARO C=C(C[C@@H](C[NH+](C)C)C(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000002090602 563913926 /nfs/dbraw/zinc/91/39/26/563913926.db2.gz JLHLONGBLTXXTG-IBGZPJMESA-N 1 0 321.420 3.876 50 30 biogenic DHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CC(C)C)[C@H]3C[C@@H]12 ZINC000012659968 563928907 /nfs/dbraw/zinc/92/89/07/563928907.db2.gz CKOHDAKTFUNGGJ-DIKXUDHVSA-N 1 0 305.462 3.546 50 30 biogenic DHEARO CC1CCC(OC2CC[NH+](CCCSCC#N)CC2)CC1 ZINC000096444340 563936956 /nfs/dbraw/zinc/93/69/56/563936956.db2.gz IXOHQOYKFMBYIQ-UHFFFAOYSA-N 1 0 310.507 3.693 50 30 DHEARO C[C@@H](C(=NO)c1ccc(F)cc1)[N+](=O)C=CCc1ccccc1 ZINC000885976781 1025426078 /nfs/dbraw/zinc/42/60/78/1025426078.db2.gz GTKHLZQDCHZPPA-NLWYHYDASA-N 1 0 312.344 3.687 50 30 DHEARO CC[C@H](C#N)c1nc(-c2cccc(C[NH+]3CCCCC3)c2)no1 ZINC000585133308 1029824553 /nfs/dbraw/zinc/82/45/53/1029824553.db2.gz FIHPLCQMKOCGHD-OAHLLOKOSA-N 1 0 310.401 3.740 50 30 DHEARO Cc1ccc[n+]([C@@H](C)C(=O)c2ccc(Br)cc2)c1C ZINC000003131046 180984182 /nfs/dbraw/zinc/98/41/82/180984182.db2.gz PLOUPVQHSIBBQU-ZDUSSCGKSA-N 1 0 319.222 3.797 50 30 DHEARO C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 ZINC000003794601 181046432 /nfs/dbraw/zinc/04/64/32/181046432.db2.gz WSEQXVZVJXJVFP-HXUWFJFHSA-N 1 0 324.399 3.813 50 30 fda DHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CC(C)C)[C@H]3C[C@@H]12 ZINC000004028618 181064179 /nfs/dbraw/zinc/06/41/79/181064179.db2.gz CKOHDAKTFUNGGJ-OGJJZOIMSA-N 1 0 305.462 3.546 50 30 biogenic DHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CC(C)C)[C@H]3C[C@H]12 ZINC000004028617 181064437 /nfs/dbraw/zinc/06/44/37/181064437.db2.gz CKOHDAKTFUNGGJ-VYIWNADRSA-N 1 0 305.462 3.546 50 30 biogenic DHEARO CCCc1n(CCC)c2ccccc2[n+]1CC(=O)C(C)(C)C ZINC000005567983 181257692 /nfs/dbraw/zinc/25/76/92/181257692.db2.gz AVRPFVZCWKFFME-UHFFFAOYSA-N 1 0 301.454 3.907 50 30 DHEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1[C@H](C)c1ccc(Cl)cc1 ZINC000014954998 181977962 /nfs/dbraw/zinc/97/79/62/181977962.db2.gz XKHYVTFVRABDSZ-CJNGLKHVSA-N 1 0 306.837 3.558 50 30 DHEARO Cc1cccc(CSc2nc3c(cc2C#N)C[N@H+](C)CC3)c1 ZINC000019816228 182153513 /nfs/dbraw/zinc/15/35/13/182153513.db2.gz UYUXSYPCRYPMPS-UHFFFAOYSA-N 1 0 309.438 3.542 50 30 DHEARO Cc1ccc(C)n1C1CC[NH+](CCOc2ccccc2C#N)CC1 ZINC000058424301 184116597 /nfs/dbraw/zinc/11/65/97/184116597.db2.gz DNKGFAWVIRZJMO-UHFFFAOYSA-N 1 0 323.440 3.693 50 30 DHEARO C[NH+](C)/C=C/C=C/C=C/C(=O)c1ccc(Br)cc1 ZINC000063156444 184274834 /nfs/dbraw/zinc/27/48/34/184274834.db2.gz SHBUBKNGMWDNPF-CEDMUFSGSA-N 1 0 306.203 3.820 50 30 DHEARO COc1ccc2nc(NC(=O)C34CCC[NH+]3CCC4)sc2c1 ZINC000328586484 257266085 /nfs/dbraw/zinc/26/60/85/257266085.db2.gz DGPQVRSRXLNSFD-UHFFFAOYSA-N 1 0 317.414 3.521 50 30 DHEARO C=CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1ccc(C)s1 ZINC000036101094 518718586 /nfs/dbraw/zinc/71/85/86/518718586.db2.gz SCUMHKMBPSDBNL-OAHLLOKOSA-N 1 0 305.443 3.979 50 30 DHEARO CCc1cccc(CC)c1NC(=[NH2+])SCc1cc(C)on1 ZINC000015458594 524067345 /nfs/dbraw/zinc/06/73/45/524067345.db2.gz LKESHPYBMXLPKP-UHFFFAOYSA-N 1 0 303.431 3.987 50 30 DHEARO Cc1cccc(C(=O)NC[C@@H](c2cccs2)[NH+]2CCCC2)n1 ZINC000032762727 524150619 /nfs/dbraw/zinc/15/06/19/524150619.db2.gz FNMQEOXGMQVEAP-HNNXBMFYSA-N 1 0 315.442 3.593 50 30 DHEARO [NH2+]=C(Cc1cccc2ccccc21)NOC(=O)Cc1cccs1 ZINC000004845544 526814838 /nfs/dbraw/zinc/81/48/38/526814838.db2.gz OZBCVFUFGQKHMU-UHFFFAOYSA-N 1 0 324.405 3.502 50 30 DHEARO O=C(C[n+]1cn(C(F)F)c2ccccc21)c1ccc(Cl)cc1 ZINC000002546688 563308528 /nfs/dbraw/zinc/30/85/28/563308528.db2.gz VBRFIILRZJRQIX-UHFFFAOYSA-N 1 0 321.734 3.860 50 30 DHEARO N#CCc1ccc(NC(=O)c2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000010335762 563356329 /nfs/dbraw/zinc/35/63/29/563356329.db2.gz NLMPRYUABMOXMX-UHFFFAOYSA-N 1 0 319.408 3.601 50 30 DHEARO NC(=NOCc1ccccc1)c1ccccc1C[NH+]1CCCCC1 ZINC000060197310 563415152 /nfs/dbraw/zinc/41/51/52/563415152.db2.gz HCMGMJIMZRYYBB-UHFFFAOYSA-N 1 0 323.440 3.510 50 30 DHEARO C=CCC[C@H](C[NH+]1CCCC1)Oc1ccc(C(F)(F)F)cn1 ZINC000067739584 563451225 /nfs/dbraw/zinc/45/12/25/563451225.db2.gz XJPKJGOVXXZDEM-CQSZACIVSA-N 1 0 314.351 3.910 50 30 DHEARO CN(Cc1ccccc1N1CCCC1)Cc1cc(C#N)ccc1F ZINC000011193136 563479708 /nfs/dbraw/zinc/47/97/08/563479708.db2.gz KBPWHFLKQWBDOZ-UHFFFAOYSA-N 1 0 323.415 3.930 50 30 DHEARO CCCCCCCCCCOC(=O)CN1CCSC1=[NH2+] ZINC000097994425 563512483 /nfs/dbraw/zinc/51/24/83/563512483.db2.gz WPKXWTFSTJVGLD-UHFFFAOYSA-N 1 0 300.468 3.654 50 30 DHEARO COC(=O)c1scc(-c2ccc(C)cc2)c1/[NH+]=C/N(C)C ZINC000100025606 563545174 /nfs/dbraw/zinc/54/51/74/563545174.db2.gz NBLBNXCGSGRMGU-LICLKQGHSA-N 1 0 302.399 3.732 50 30 DHEARO C#CC1(OC[C@H](O)C[NH2+]C(C)(C)CC(C)(C)C)CCCCC1 ZINC000012419885 563773719 /nfs/dbraw/zinc/77/37/19/563773719.db2.gz IQRXFLYISHRULP-MRXNPFEDSA-N 1 0 309.494 3.504 50 30 DHEARO COc1ccc([C@@H]2CCC[N@@H+]2CCOc2ccc(C#N)cc2)cc1 ZINC000015300609 563803649 /nfs/dbraw/zinc/80/36/49/563803649.db2.gz IDVYNAAFBZXWLH-FQEVSTJZSA-N 1 0 322.408 3.783 50 30 DHEARO Cc1cc(N2CCc3c(C#N)c(N)sc3C2)c2ccccc2[nH+]1 ZINC000012755486 563824921 /nfs/dbraw/zinc/82/49/21/563824921.db2.gz QOAVBJXHNKKACH-UHFFFAOYSA-N 1 0 320.421 3.621 50 30 DHEARO O[C@](C#CC[NH+]1CCCCC1)(c1ccccc1)C1CCCCC1 ZINC000002469751 563842749 /nfs/dbraw/zinc/84/27/49/563842749.db2.gz IXXCPZGOFVCPCH-OAQYLSRUSA-N 1 0 311.469 3.944 50 30 DHEARO N#Cc1ccc(NCc2ccccc2C[NH+]2CCCCC2)nc1 ZINC000170621688 563908629 /nfs/dbraw/zinc/90/86/29/563908629.db2.gz CSXRHOMCEYKMSN-UHFFFAOYSA-N 1 0 306.413 3.551 50 30 DHEARO C=CC[C@@H]1[N@@H+](Cc2nnc3n2CCCCC3)CCCC1(C)C ZINC000252485763 563915935 /nfs/dbraw/zinc/91/59/35/563915935.db2.gz HDGWWWZICUVYSO-HNNXBMFYSA-N 1 0 302.466 3.571 50 30 DHEARO N#Cc1ccccc1C(=O)c1cccc(C[NH+]2CCCCC2)c1 ZINC000002514997 563929678 /nfs/dbraw/zinc/92/96/78/563929678.db2.gz FGFMYQRTSBKVOK-UHFFFAOYSA-N 1 0 304.393 3.775 50 30 DHEARO C[C@]1(C#N)CCCN(Cc2ccc(C[NH+]3CCCCC3)s2)C1 ZINC000670455477 563944786 /nfs/dbraw/zinc/94/47/86/563944786.db2.gz BRVVOTRLIRNLFV-GOSISDBHSA-N 1 0 317.502 3.860 50 30 DHEARO O[C@](C#CC[NH+]1CCCCC1)(c1ccccc1)C12CCC(CC1)C2 ZINC000067319215 563949068 /nfs/dbraw/zinc/94/90/68/563949068.db2.gz FYFAMKTVADWVSO-KITAHSCOSA-N 1 0 323.480 3.944 50 30 DHEARO N#Cc1cccc(C[NH2+]Cc2ccc(N3CCCCC3)cc2)c1 ZINC000048367582 1023744762 /nfs/dbraw/zinc/74/47/62/1023744762.db2.gz CDXANJVPDSFMFZ-UHFFFAOYSA-N 1 0 305.425 3.838 50 30 DHEARO Cc1cccc([C@H](C)[NH2+]C2CCN(c3ccc(C#N)cn3)CC2)c1 ZINC000095421719 185360844 /nfs/dbraw/zinc/36/08/44/185360844.db2.gz IPHOOOWUHPOSEI-INIZCTEOSA-N 1 0 320.440 3.581 50 30 DHEARO C[N@H+](CCOc1ccc(C#N)cc1)[C@H]1CCCc2ccccc21 ZINC000015291615 181994531 /nfs/dbraw/zinc/99/45/31/181994531.db2.gz RQZKCZPPPBICKU-FQEVSTJZSA-N 1 0 306.409 3.946 50 30 DHEARO CC(C)(C#N)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020387071 182213285 /nfs/dbraw/zinc/21/32/85/182213285.db2.gz FQYBTMRKSJIYBR-UHFFFAOYSA-N 1 0 319.452 3.696 50 30 DHEARO N#Cc1ccc(NCc2ccc(C[NH+]3CCCCC3)cc2)nc1 ZINC000024528660 182382621 /nfs/dbraw/zinc/38/26/21/182382621.db2.gz WFBMWAUTZCRUJS-UHFFFAOYSA-N 1 0 306.413 3.551 50 30 DHEARO N#CC1(Nc2ccccc2)CC[NH+](CCc2ccccc2)CC1 ZINC000057294263 184032677 /nfs/dbraw/zinc/03/26/77/184032677.db2.gz VWCPMNASPOCMNY-UHFFFAOYSA-N 1 0 305.425 3.699 50 30 DHEARO Cc1c(C#N)c(-c2ccc([C@@H](C)[NH+]3CCOCC3)cc2)c(C)n1C ZINC000426522870 257247508 /nfs/dbraw/zinc/24/75/08/257247508.db2.gz KBFHGOFMXIPXRC-CQSZACIVSA-N 1 0 323.440 3.574 50 30 DHEARO N#CCCn1cc(C[NH2+]CCOc2ccccc2)c2ccccc21 ZINC000006651107 331497408 /nfs/dbraw/zinc/49/74/08/331497408.db2.gz PETNCZNXLWMKMZ-UHFFFAOYSA-N 1 0 319.408 3.724 50 30 DHEARO C=CCc1ccc(OCC[NH+]2C[C@H](C)C[C@@H](C)C2)c(OC)c1 ZINC000004907635 519137250 /nfs/dbraw/zinc/13/72/50/519137250.db2.gz XPDVCAMNVZDWBY-HZPDHXFCSA-N 1 0 303.446 3.780 50 30 DHEARO CC[C@@H]1CSC(NCCSc2ccc(Cl)cc2)=[NH+]1 ZINC000008480725 523519997 /nfs/dbraw/zinc/51/99/97/523519997.db2.gz SFOZTECSWUHYSE-LLVKDONJSA-N 1 0 300.880 3.903 50 30 DHEARO Cc1ccc(C)c(NC(=[NH2+])SCc2nnsc2Cl)c1 ZINC000024514360 526257702 /nfs/dbraw/zinc/25/77/02/526257702.db2.gz PQARCWMGWUSUBY-UHFFFAOYSA-N 1 0 312.851 3.688 50 30 DHEARO CCOC(=O)c1[nH]c2ccc(C)cc2c1/[NH+]=C/N(CC)CC ZINC000013116164 563378305 /nfs/dbraw/zinc/37/83/05/563378305.db2.gz HWVIQRRKUPKQBD-WOJGMQOQSA-N 1 0 301.390 3.655 50 30 DHEARO CCN(/C=N/c1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C)CC ZINC000013154646 563379622 /nfs/dbraw/zinc/37/96/22/563379622.db2.gz JLLIHDKQVAQYLA-YBFXNURJSA-N 1 0 318.490 3.781 50 30 DHEARO C=C(C)COc1ccccc1CN(Cc1cnn(C)c1)C1CC1 ZINC000055119889 563815859 /nfs/dbraw/zinc/81/58/59/563815859.db2.gz JPUNWATXCPZHIR-UHFFFAOYSA-N 1 0 311.429 3.540 50 30 DHEARO CC[C@@H](C)[N@@H+](Cc1ccsc1)Cc1cc(C#CCO)cs1 ZINC000055099794 563816740 /nfs/dbraw/zinc/81/67/40/563816740.db2.gz SHRMJAICUSDHDN-CQSZACIVSA-N 1 0 319.495 3.954 50 30 DHEARO CC[NH+](CC)CC#CCC(O)(c1ccccc1)c1ccccc1 ZINC000001803676 563842025 /nfs/dbraw/zinc/84/20/25/563842025.db2.gz VPBFGUWKZZRKKM-UHFFFAOYSA-N 1 0 307.437 3.658 50 30 DHEARO CC[N@+](C)(CC#C[C@@](O)(c1ccccc1)C1CCCC1)C(C)C ZINC000239347229 563879895 /nfs/dbraw/zinc/87/98/95/563879895.db2.gz MMJITLAKONISGX-FGZHOGPDSA-N 1 0 314.493 3.943 50 30 DHEARO COc1ccc([C@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2)cc1OC ZINC000036395422 563898302 /nfs/dbraw/zinc/89/83/02/563898302.db2.gz DZYWWEVTIBKEJE-GOSISDBHSA-N 1 0 322.408 3.913 50 30 DHEARO CCCCCC/[NH+]=C1/c2cc(OC)c(OC)cc2CCN1C ZINC000002129620 563915077 /nfs/dbraw/zinc/91/50/77/563915077.db2.gz PQPGBTDRDYJQTC-HNENSFHCSA-N 1 0 304.434 3.519 50 30 biogenic DHEARO Cc1cccc(-c2ncc(CN3CCC[C@@](C)(C#N)C3)cn2)c1 ZINC000670444279 563944169 /nfs/dbraw/zinc/94/41/69/563944169.db2.gz RGVYFGFRDJIVNZ-IBGZPJMESA-N 1 0 306.413 3.578 50 30 DHEARO Cc1cccc(C(=O)ONC(=[NH2+])Cc2cccc3ccccc32)c1 ZINC000004191365 563945477 /nfs/dbraw/zinc/94/54/77/563945477.db2.gz TZSVJUVMSYEZSQ-UHFFFAOYSA-N 1 0 318.376 3.820 50 30 DHEARO C[N@H+](CC(=O)Nc1cccc(C#N)c1)[C@@H]1CCCc2ccccc21 ZINC000008126496 563946841 /nfs/dbraw/zinc/94/68/41/563946841.db2.gz OMXFSPWBSYPULF-LJQANCHMSA-N 1 0 319.408 3.506 50 30 DHEARO COc1cc(F)c([C@H](C)[NH2+][C@H](C)CC(C)(C)C#N)cc1OC ZINC000585136886 1023002361 /nfs/dbraw/zinc/00/23/61/1023002361.db2.gz XQRLOFREWLQEHD-NEPJUHHUSA-N 1 0 308.397 3.822 50 30 DHEARO CC(C)[C@@H](C)[N@H+](Cc1cc([N+](=O)[O-])c(C#N)cc1F)C1CC1 ZINC000225637523 186285462 /nfs/dbraw/zinc/28/54/62/186285462.db2.gz BXEGPZOOAZYOME-LLVKDONJSA-N 1 0 305.353 3.614 50 30 DHEARO CNC(=[NH+]C)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000003149671 180986420 /nfs/dbraw/zinc/98/64/20/180986420.db2.gz SHTPOWOFMOQKPY-UHFFFAOYSA-N 1 0 319.748 3.636 50 30 DHEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)c1ccc(Cl)cc1 ZINC000004526041 181120233 /nfs/dbraw/zinc/12/02/33/181120233.db2.gz RWXXMGHNLODMNK-UHFFFAOYSA-N 1 0 323.179 3.665 50 30 DHEARO CC(C)CC(=O)Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C ZINC000004851215 181163425 /nfs/dbraw/zinc/16/34/25/181163425.db2.gz YNDFOADRIPCMAI-UHFFFAOYSA-N 1 0 319.474 3.764 50 30 DHEARO C[N@H+](CC#CC(O)(c1ccccc1)c1ccccc1)C(C)(C)C ZINC000005033262 181193753 /nfs/dbraw/zinc/19/37/53/181193753.db2.gz IMNULWKUPKJKSU-UHFFFAOYSA-N 1 0 307.437 3.656 50 30 DHEARO CCOC(=O)C[n+]1c(/C=C/c2ccccc2)sc2ccccc21 ZINC000005592168 181261282 /nfs/dbraw/zinc/26/12/82/181261282.db2.gz DXPBTDUQUMLOLZ-OUKQBFOZSA-N 1 0 324.425 3.922 50 30 DHEARO C=CC[NH2+]Cc1cc(Cl)c(OCc2cccnc2)c(OC)c1 ZINC000004999721 257265851 /nfs/dbraw/zinc/26/58/51/257265851.db2.gz FALWJDOHBDSKKF-UHFFFAOYSA-N 1 0 318.804 3.598 50 30 DHEARO C[C@@H](CCOC(=O)C[N+]1(C)CCCCC1)CCc1ccccc1 ZINC000001834676 331467998 /nfs/dbraw/zinc/46/79/98/331467998.db2.gz CIRQWEZPEONMPP-GOSISDBHSA-N 1 0 318.481 3.819 50 30 DHEARO C[N+](C)(C)c1ccc(CN=NC(=S)Nc2ccccc2)cc1 ZINC000005570449 331491854 /nfs/dbraw/zinc/49/18/54/331491854.db2.gz XGKYJWDKUIHFPY-QGOAFFKASA-O 1 0 313.450 3.615 50 30 DHEARO C=CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1cccc(OC)c1 ZINC000036098231 518718565 /nfs/dbraw/zinc/71/85/65/518718565.db2.gz GNHRSKVKHBMVOX-QGZVFWFLSA-N 1 0 315.413 3.618 50 30 DHEARO COc1ccc(C2(C#N)CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000035287454 523865523 /nfs/dbraw/zinc/86/55/23/523865523.db2.gz CDEPLQXNGXSQOK-UHFFFAOYSA-N 1 0 306.409 3.753 50 30 DHEARO O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc(F)c(F)c1 ZINC000007744890 527195874 /nfs/dbraw/zinc/19/58/74/527195874.db2.gz KMIKFOGZXDPONJ-UHFFFAOYSA-N 1 0 324.350 3.726 50 30 DHEARO Cc1cccc(NC2(C#N)CC[NH+](Cc3ccccc3)CC2)c1 ZINC000000393838 563249889 /nfs/dbraw/zinc/24/98/89/563249889.db2.gz VRQNYTJDMMMAQU-UHFFFAOYSA-N 1 0 305.425 3.965 50 30 DHEARO C=CCC[C@@H](C[NH+]1CCCC1)Oc1ccc(-c2ccccc2)nn1 ZINC000067804579 563457977 /nfs/dbraw/zinc/45/79/77/563457977.db2.gz XYYFYJJGFPRXFD-SFHVURJKSA-N 1 0 323.440 3.953 50 30 DHEARO CCSC1(C[NH2+][C@@H](C)c2cccc(C#N)c2)CCOCC1 ZINC000096493415 563485046 /nfs/dbraw/zinc/48/50/46/563485046.db2.gz QECLEKJCDNKKFT-AWEZNQCLSA-N 1 0 304.459 3.511 50 30 DHEARO CCCCCCCC[NH2+]Cc1nn(C)nc1-c1ccccc1 ZINC000103577634 563561206 /nfs/dbraw/zinc/56/12/06/563561206.db2.gz QOOYFASENOWVCZ-UHFFFAOYSA-N 1 0 300.450 3.932 50 30 DHEARO C=CC[NH+](CC=C)C[C@H](O)Cn1c2ccccc2c2ccccc21 ZINC000000572319 563673297 /nfs/dbraw/zinc/67/32/97/563673297.db2.gz ZGXCULSRUGPOMX-KRWDZBQOSA-N 1 0 320.436 3.829 50 30 DHEARO C[N@@H+]1CCC[C@@H](CNc2ncccc2C#N)[C@H]1c1cccs1 ZINC000107060428 563682691 /nfs/dbraw/zinc/68/26/91/563682691.db2.gz PBLRWPIQTWVLMK-HOCLYGCPSA-N 1 0 312.442 3.510 50 30 DHEARO Cc1ccc(C)c(OC2CCN(C[C@H](C#N)CCC#N)CC2)c1 ZINC000112559901 563699929 /nfs/dbraw/zinc/69/99/29/563699929.db2.gz VWSMWUCFMFKWLS-KRWDZBQOSA-N 1 0 311.429 3.590 50 30 DHEARO COc1ccc([C@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2)c(OC)c1 ZINC000012814844 563836345 /nfs/dbraw/zinc/83/63/45/563836345.db2.gz PEJJTGQVDQUQGC-LJQANCHMSA-N 1 0 322.408 3.913 50 30 DHEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1[C@H](C)c1ccc(Cl)cc1 ZINC000014954990 563839459 /nfs/dbraw/zinc/83/94/59/563839459.db2.gz XKHYVTFVRABDSZ-CZUORRHYSA-N 1 0 306.837 3.558 50 30 DHEARO CC1([C@](O)(C#CC[NH+]2CCCCC2)c2ccccc2)CCCC1 ZINC000001000137 563841301 /nfs/dbraw/zinc/84/13/01/563841301.db2.gz TZMWHPKPISYJCM-NRFANRHFSA-N 1 0 311.469 3.944 50 30 DHEARO CC[NH+](CC)CC#CCC1(O)c2ccccc2-c2ccccc21 ZINC000002307176 563842732 /nfs/dbraw/zinc/84/27/32/563842732.db2.gz KHWCGQJRSHSJLZ-UHFFFAOYSA-N 1 0 305.421 3.638 50 30 DHEARO C(#Cc1ccccc1)C[N+]1(CC#Cc2ccccc2)CCCC1 ZINC000002193477 563917089 /nfs/dbraw/zinc/91/70/89/563917089.db2.gz BSIIBCCVRXMNQU-UHFFFAOYSA-N 1 0 300.425 3.700 50 30 DHEARO Clc1cccc([NH+]=C(c2ccccc2)N2CCOCC2)c1 ZINC000252612971 563917832 /nfs/dbraw/zinc/91/78/32/563917832.db2.gz IYDYYKZWKQOHNI-UHFFFAOYSA-N 1 0 300.789 3.751 50 30 DHEARO C=CC[N@@H+]1C[C@H](C(=O)NCc2ccco2)CC[C@H]1c1ccccc1 ZINC000245339402 563952658 /nfs/dbraw/zinc/95/26/58/563952658.db2.gz SLGBYDNJWAHMBK-MJGOQNOKSA-N 1 0 324.424 3.535 50 30 DHEARO C=CCSc1ccccc1C(=O)NCCC[NH+]1CCCCC1 ZINC000072434122 191164686 /nfs/dbraw/zinc/16/46/86/191164686.db2.gz VCNVTNGBBJENMY-UHFFFAOYSA-N 1 0 318.486 3.571 50 30 DHEARO C=CC[NH2+]CCOCCOc1ccc(Cl)cc1C(C)(C)C ZINC000003460888 181023771 /nfs/dbraw/zinc/02/37/71/181023771.db2.gz NRJUQUSGPLPHNI-UHFFFAOYSA-N 1 0 311.853 3.809 50 30 DHEARO CCc1ccc(C)c(NC(=O)C[n+]2csc3ccccc32)c1 ZINC000005667205 181269280 /nfs/dbraw/zinc/26/92/80/181269280.db2.gz VXFWZYKWNPRROG-UHFFFAOYSA-O 1 0 311.430 3.698 50 30 DHEARO CCOc1cc2c(cc1C[NH2+]Cc1cccc(C#N)c1)O[C@H](C)C2 ZINC000022817818 182335928 /nfs/dbraw/zinc/33/59/28/182335928.db2.gz SEUQLHMVGFJJPM-CQSZACIVSA-N 1 0 322.408 3.570 50 30 DHEARO C[C@H](CCOC(=O)C[N+]1(C)CCCCC1)CCc1ccccc1 ZINC000001834675 331467933 /nfs/dbraw/zinc/46/79/33/331467933.db2.gz CIRQWEZPEONMPP-SFHVURJKSA-N 1 0 318.481 3.819 50 30 DHEARO C=CCc1cc(C)ccc1OCCC[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000020167110 519129971 /nfs/dbraw/zinc/12/99/71/519129971.db2.gz IJMONJPOIKUJHI-IAGOWNOFSA-N 1 0 303.446 3.602 50 30 DHEARO C=CCc1ccc(OCC[N@H+](C)Cc2ccccc2)c(OC)c1 ZINC000004906269 519137507 /nfs/dbraw/zinc/13/75/07/519137507.db2.gz BXJXEMVLLDOMRN-UHFFFAOYSA-N 1 0 311.425 3.935 50 30 DHEARO C=CCc1ccccc1OCCCC[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000020167323 519142822 /nfs/dbraw/zinc/14/28/22/519142822.db2.gz HAXWKPMSXNFRIR-IRXDYDNUSA-N 1 0 303.446 3.683 50 30 DHEARO C=CCn1cc(C[NH2+][C@@H](C)Cn2ccc3ccccc32)c(C)n1 ZINC000055405226 519282447 /nfs/dbraw/zinc/28/24/47/519282447.db2.gz DTOBVMSNNMKDMT-HNNXBMFYSA-N 1 0 308.429 3.511 50 30 DHEARO C=CCC[C@@H]([NH2+]C[C@@H]1CCN(CC(F)(F)F)C1)c1ccco1 ZINC000170615977 563908405 /nfs/dbraw/zinc/90/84/05/563908405.db2.gz WWYMIFUJPNLSQH-UONOGXRCSA-N 1 0 316.367 3.761 50 30 DHEARO C[C@@H]1C[N@H+](Cc2ccc(-c3ccccc3C#N)cc2)[C@@H](C)CO1 ZINC000032804206 563395397 /nfs/dbraw/zinc/39/53/97/563395397.db2.gz LSLJPLIQOKNCNR-JKSUJKDBSA-N 1 0 306.409 3.834 50 30 DHEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)c1ccccc1Cl ZINC000005042397 563450575 /nfs/dbraw/zinc/45/05/75/563450575.db2.gz DYDXCMHLXFBEQW-UHFFFAOYSA-N 1 0 323.179 3.665 50 30 DHEARO CC#CCC[NH2+]Cc1c(C)nn(-c2cccc(Cl)c2)c1Cl ZINC000097049986 563517659 /nfs/dbraw/zinc/51/76/59/563517659.db2.gz JJUTWCGIFIIFMV-UHFFFAOYSA-N 1 0 322.239 3.991 50 30 DHEARO COC(=O)c1scc(-c2ccc(F)cc2)c1/[NH+]=C/N(C)C ZINC000100025607 563544916 /nfs/dbraw/zinc/54/49/16/563544916.db2.gz YQWRDAKBLUVDAP-RQZCQDPDSA-N 1 0 306.362 3.562 50 30 DHEARO C=CCn1cc(CN(C)Cc2[nH]c3ccccc3c2C)c(C)n1 ZINC000055168249 563815833 /nfs/dbraw/zinc/81/58/33/563815833.db2.gz BKCKYYQMWBUXER-UHFFFAOYSA-N 1 0 308.429 3.799 50 30 DHEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1[C@@H](C)c1ccc(Cl)cc1 ZINC000014955002 563840015 /nfs/dbraw/zinc/84/00/15/563840015.db2.gz XKHYVTFVRABDSZ-BBRMVZONSA-N 1 0 306.837 3.558 50 30 DHEARO O[C@@](CC#CC[NH+]1CCCC1)(c1ccccc1)C1CCCCC1 ZINC000001821804 563842017 /nfs/dbraw/zinc/84/20/17/563842017.db2.gz OEJFLLBXSFBYQY-NRFANRHFSA-N 1 0 311.469 3.944 50 30 DHEARO Cc1nn(C)c(Cl)c1[C@H]1CCCN1Cc1cccc(C#N)c1 ZINC000075605028 563885000 /nfs/dbraw/zinc/88/50/00/563885000.db2.gz LKKCEXUTLNIJOL-OAHLLOKOSA-N 1 0 314.820 3.591 50 30 DHEARO COc1ccc([C@@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2)cc1OC ZINC000036395421 563898268 /nfs/dbraw/zinc/89/82/68/563898268.db2.gz DZYWWEVTIBKEJE-SFHVURJKSA-N 1 0 322.408 3.913 50 30 DHEARO C=C(C)C[N@H+](CC)C[C@H](O)CO[C@@H](C)c1ccc(Cl)cc1 ZINC000006939081 563900187 /nfs/dbraw/zinc/90/01/87/563900187.db2.gz QBPPQPAPTNEVPV-YOEHRIQHSA-N 1 0 311.853 3.677 50 30 DHEARO C=C(C)C[NH+]1CCC(NC(=O)C[C@H]2C[C@H](C)CC(C)(C)C2)CC1 ZINC000170621959 563908575 /nfs/dbraw/zinc/90/85/75/563908575.db2.gz FFNXZBDWQWGOMU-DLBZAZTESA-N 1 0 320.521 3.996 50 30 DHEARO CC[NH+](CC)CCC#CC1(O)c2ccccc2-c2ccccc21 ZINC000002270490 563921004 /nfs/dbraw/zinc/92/10/04/563921004.db2.gz TUSDHBYBRLZETO-UHFFFAOYSA-N 1 0 305.421 3.638 50 30 DHEARO Cc1nc(C#N)c(NC[C@@H](c2cccs2)[NH+]2CCCCC2)o1 ZINC000027795047 563927853 /nfs/dbraw/zinc/92/78/53/563927853.db2.gz LFINLXWKZHZCFR-AWEZNQCLSA-N 1 0 316.430 3.555 50 30 DHEARO CCN(CC)c1ccc(/C=[NH+]\[C@@H]2CCO[C@H](C3CC3)C2)c(O)c1 ZINC000588467625 1015792929 /nfs/dbraw/zinc/79/29/29/1015792929.db2.gz YYTQDENXZNZUML-ZRBNADBSSA-N 1 0 316.445 3.615 50 30 DHEARO N#C[C@H]1CC[C@@H]([NH+]2CC(Cc3cccc(Br)c3)C2)C1 ZINC000888095902 1024690479 /nfs/dbraw/zinc/69/04/79/1024690479.db2.gz DXBSMSXNZWGCBY-XJKSGUPXSA-N 1 0 319.246 3.616 50 30 DHEARO N#Cc1ccc(C[N@@H+]2CCC[C@H](c3nccn3CC3CC3)C2)cc1 ZINC000082107851 192356149 /nfs/dbraw/zinc/35/61/49/192356149.db2.gz PNOMBVQOOMRNDU-IBGZPJMESA-N 1 0 320.440 3.544 50 30 DHEARO N#Cc1c(N)nc(-c2cc(C[NH+]3CCCC3)cs2)cc1C1CC1 ZINC000071764478 191028389 /nfs/dbraw/zinc/02/83/89/191028389.db2.gz PRXLWLXGCBENJQ-UHFFFAOYSA-N 1 0 324.453 3.737 50 30 DHEARO Cc1cc(C)c(NC(=O)C[n+]2ccc3ccccc3c2)c(C)c1 ZINC000001821469 180897782 /nfs/dbraw/zinc/89/77/82/180897782.db2.gz RLNSUQNRDLANCM-UHFFFAOYSA-O 1 0 305.401 3.691 50 30 DHEARO C=CC[NH2+]CCCOc1c(Cl)cc(C)cc1Br ZINC000003003816 180976374 /nfs/dbraw/zinc/97/63/74/180976374.db2.gz QKDHWLBAHHNCGC-UHFFFAOYSA-N 1 0 318.642 3.955 50 30 DHEARO CCN(CC)[P+](CC)(c1ccc(N(C)C)cc1)N(CC)CC ZINC000004253987 181088711 /nfs/dbraw/zinc/08/87/11/181088711.db2.gz KSUDQODFECFZTJ-UHFFFAOYSA-N 1 0 324.473 3.929 50 30 DHEARO C=CC[NH2+]CCOc1c(C)cc(Cl)cc1Br ZINC000004841150 181161118 /nfs/dbraw/zinc/16/11/18/181161118.db2.gz PBMHTMIRWGSDMD-UHFFFAOYSA-N 1 0 304.615 3.565 50 30 DHEARO CC[NH+](CC)CC#CCC1(O)c2ccccc2Oc2ccccc21 ZINC000004844934 181162028 /nfs/dbraw/zinc/16/20/28/181162028.db2.gz IOJYRYFSGLLQJQ-UHFFFAOYSA-N 1 0 321.420 3.764 50 30 DHEARO C[n+]1ccc(/C=C/C(=O)c2ccc3cccc4c3c2CC4)cc1 ZINC000005257058 181222754 /nfs/dbraw/zinc/22/27/54/181222754.db2.gz JWTFSIXCGRNKSC-BJMVGYQFSA-N 1 0 300.381 3.659 50 30 DHEARO C/[NH+]=C1/c2cc3cc(OC)ccc3n2CCN1Cc1ccccc1 ZINC000013110772 181828241 /nfs/dbraw/zinc/82/82/41/181828241.db2.gz OUERQWUIBCAUMO-MRCUWXFGSA-N 1 0 319.408 3.542 50 30 DHEARO CCC(CC)[C@@H](CNc1ncc(C#N)cc1Cl)[NH+]1CCCC1 ZINC000060372241 184147217 /nfs/dbraw/zinc/14/72/17/184147217.db2.gz JNWORBKMWHRGTL-MRXNPFEDSA-N 1 0 320.868 3.919 50 30 DHEARO CC[NH+](CC)Cc1ccc(C(=O)Nc2cccc(C)c2C#N)cc1 ZINC000065373065 184330646 /nfs/dbraw/zinc/33/06/46/184330646.db2.gz SJHZHSTXOQJKAC-UHFFFAOYSA-N 1 0 321.424 3.961 50 30 DHEARO N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCCC[NH3+] ZINC000334163626 257262684 /nfs/dbraw/zinc/26/26/84/257262684.db2.gz ZCDJPQAWPDXABQ-UHFFFAOYSA-N 1 0 303.818 3.715 50 30 DHEARO C#CCOc1ccc(C[NH2+]Cc2ccc(C)cc2)cc1OCC ZINC000006560977 257265695 /nfs/dbraw/zinc/26/56/95/257265695.db2.gz VVMFTFAIBCUDCC-UHFFFAOYSA-N 1 0 309.409 3.696 50 30 DHEARO Cc1nsc(N[C@H]2CC[C@H](Nc3ccccn3)CC2)c1C#N ZINC000333757123 336209703 /nfs/dbraw/zinc/20/97/03/336209703.db2.gz YWLGMQHRJVPPEF-JOCQHMNTSA-N 1 0 313.430 3.553 50 30 DHEARO C=CCC[C@H](C[N@@H+](C)Cc1cccnc1)Oc1cc(C)ccn1 ZINC000067514745 518721583 /nfs/dbraw/zinc/72/15/83/518721583.db2.gz YXCIOAAKFVDFKL-GOSISDBHSA-N 1 0 311.429 3.631 50 30 DHEARO C=CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1ccc(C)s1 ZINC000036101097 518725915 /nfs/dbraw/zinc/72/59/15/518725915.db2.gz SCUMHKMBPSDBNL-HNNXBMFYSA-N 1 0 305.443 3.979 50 30 DHEARO C=CCc1cc(Cl)ccc1OCCC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000016247643 519133105 /nfs/dbraw/zinc/13/31/05/519133105.db2.gz UALLEIYZPNUKFS-GASCZTMLSA-N 1 0 323.864 3.947 50 30 DHEARO C=CCn1cc(C[NH2+][C@H](C)Cn2ccc3ccccc32)c(C)n1 ZINC000055405229 519283346 /nfs/dbraw/zinc/28/33/46/519283346.db2.gz DTOBVMSNNMKDMT-OAHLLOKOSA-N 1 0 308.429 3.511 50 30 DHEARO C=CCc1ccccc1OC[C@@H](O)C[NH2+]C(C)(C)CC(C)(C)C ZINC000002451886 563842310 /nfs/dbraw/zinc/84/23/10/563842310.db2.gz LDLHSWWZEPQHFP-KRWDZBQOSA-N 1 0 319.489 3.959 50 30 DHEARO CCN(C)[P+](N(CC)CC)(N(CC)CC)N(CC)CC ZINC000005591543 563624160 /nfs/dbraw/zinc/62/41/60/563624160.db2.gz MAVOCDSOVCZPOC-UHFFFAOYSA-N 1 0 305.471 3.641 50 30 DHEARO Cc1[nH]c2c(cc(C)cc2C[NH2+]Cc2cc(C#N)n(C)c2C)c1C ZINC000225549393 563758482 /nfs/dbraw/zinc/75/84/82/563758482.db2.gz PIDLXDVNAPRPAM-UHFFFAOYSA-N 1 0 320.440 3.902 50 30 DHEARO C[C@H]1CCCC[N@@H+]1Cc1ccccc1CNc1ccc(C#N)cn1 ZINC000052245115 563786731 /nfs/dbraw/zinc/78/67/31/563786731.db2.gz BFBUPDQXWVGTLI-INIZCTEOSA-N 1 0 320.440 3.940 50 30 DHEARO C[C@@H]([NH2+][C@H](c1ccccc1)C1CC1)C(=O)Nc1cccc(C#N)c1 ZINC000012673356 563809286 /nfs/dbraw/zinc/80/92/86/563809286.db2.gz ZPVDAZBVEQOKOY-AUUYWEPGSA-N 1 0 319.408 3.626 50 30 DHEARO C[C@H]([NH2+][C@H](c1ccccc1)C1CC1)C(=O)Nc1cccc(C#N)c1 ZINC000012673347 563809311 /nfs/dbraw/zinc/80/93/11/563809311.db2.gz ZPVDAZBVEQOKOY-IFXJQAMLSA-N 1 0 319.408 3.626 50 30 DHEARO N#Cc1ccc(-c2ccncc2)nc1SCC[NH+]1CCCCC1 ZINC000001257071 563810129 /nfs/dbraw/zinc/81/01/29/563810129.db2.gz XSSLFABHSHPTSS-UHFFFAOYSA-N 1 0 324.453 3.593 50 30 DHEARO C=CC[C@H]1C=C(C)C[C@H](CC=C)[N@H+]1Cc1cnc2nccn2c1 ZINC000055153303 563815682 /nfs/dbraw/zinc/81/56/82/563815682.db2.gz TVDOEEXDQWXNFT-ROUUACIJSA-N 1 0 308.429 3.771 50 30 DHEARO O[C@](CC#CC[NH+]1CCCC1)(c1ccccc1)C1CCCCC1 ZINC000001821805 563842037 /nfs/dbraw/zinc/84/20/37/563842037.db2.gz OEJFLLBXSFBYQY-OAQYLSRUSA-N 1 0 311.469 3.944 50 30 DHEARO OC1(C#CCC[NH+]2CCCCC2)c2ccccc2-c2ccccc21 ZINC000002285657 563842548 /nfs/dbraw/zinc/84/25/48/563842548.db2.gz YPEVEJHFALYOKF-UHFFFAOYSA-N 1 0 317.432 3.782 50 30 DHEARO C[C@H](CC#N)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000053602236 563864304 /nfs/dbraw/zinc/86/43/04/563864304.db2.gz BIQYKOQXUBCJFB-GOSISDBHSA-N 1 0 319.452 3.696 50 30 DHEARO C(#Cc1ccccc1)CN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C1CC1 ZINC000063869697 563866769 /nfs/dbraw/zinc/86/67/69/563866769.db2.gz ZIJVFHDHQOFJFA-RBBKRZOGSA-N 1 0 322.496 3.767 50 30 DHEARO CCS[C@@H]1CCCC[N@H+](Cc2cn3ccccc3c2C#N)C1 ZINC000170625705 563908827 /nfs/dbraw/zinc/90/88/27/563908827.db2.gz RJIOZBMJKCZMKW-MRXNPFEDSA-N 1 0 313.470 3.919 50 30 DHEARO OC1(C#CC[NH+]2CCCCCC2)c2ccccc2-c2ccccc21 ZINC000002287480 563924810 /nfs/dbraw/zinc/92/48/10/563924810.db2.gz KKUTWIMYBHIFKB-UHFFFAOYSA-N 1 0 317.432 3.782 50 30 DHEARO CC1CC[NH+](Cc2ccc(CNc3ncccc3C#N)cc2)CC1 ZINC000029529451 563941220 /nfs/dbraw/zinc/94/12/20/563941220.db2.gz IQCZBSYHDRWDHN-UHFFFAOYSA-N 1 0 320.440 3.797 50 30 DHEARO N#Cc1cccc(C[NH2+][C@@H](c2ccc(F)cc2)[C@H]2CCCO2)c1 ZINC000071837258 563959199 /nfs/dbraw/zinc/95/91/99/563959199.db2.gz XTAJINUGUBDCOV-MOPGFXCFSA-N 1 0 310.372 3.707 50 30 DHEARO COc1cc(F)c([C@H](C)[NH2+][C@@H](C)CC(C)(C)C#N)cc1OC ZINC000585136888 1015409367 /nfs/dbraw/zinc/40/93/67/1015409367.db2.gz XQRLOFREWLQEHD-RYUDHWBXSA-N 1 0 308.397 3.822 50 30 DHEARO N#C[C@H]1CC[C@H]([NH+]2CC(Cc3cccc(Br)c3)C2)C1 ZINC000888095894 1024689215 /nfs/dbraw/zinc/68/92/15/1024689215.db2.gz DXBSMSXNZWGCBY-BBRMVZONSA-N 1 0 319.246 3.616 50 30 DHEARO CCCn1c(C)cnc1C[C@H]1CC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000575545615 1029843491 /nfs/dbraw/zinc/84/34/91/1029843491.db2.gz IPKJYPIRNUXHNH-LJQANCHMSA-N 1 0 322.456 3.538 50 30 DHEARO C[C@H](C1CC1)[N@H+](C)CC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000084636285 1035335631 /nfs/dbraw/zinc/33/56/31/1035335631.db2.gz VMNFCVJHLLXZCG-ONDHQXCVSA-N 1 0 312.457 3.597 50 30 DHEARO C=C(Cl)C[N@@H+](CCC)C1CCN(C(=O)c2ccccc2)CC1 ZINC000089955605 185271758 /nfs/dbraw/zinc/27/17/58/185271758.db2.gz JUPAFDOTSTUSKL-UHFFFAOYSA-N 1 0 320.864 3.756 50 30 DHEARO CC(C)[C@H](C)[N@H+](Cc1cc([N+](=O)[O-])c(C#N)cc1F)C1CC1 ZINC000225637553 186285365 /nfs/dbraw/zinc/28/53/65/186285365.db2.gz BXEGPZOOAZYOME-NSHDSACASA-N 1 0 305.353 3.614 50 30 DHEARO C=CCC[C@H]([NH2+][C@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccco1 ZINC000225633109 186285583 /nfs/dbraw/zinc/28/55/83/186285583.db2.gz HFAWPFKHUHUHME-GJZGRUSLSA-N 1 0 320.433 3.886 50 30 DHEARO N#Cc1ccc(F)c(C[N@H+]2CCC[C@@](O)(c3ccccc3)CC2)c1 ZINC000225674948 186288313 /nfs/dbraw/zinc/28/83/13/186288313.db2.gz HPGZWSOHYIBOER-FQEVSTJZSA-N 1 0 324.399 3.571 50 30 DHEARO O[C@](C#CC[NH+]1CCCCC1)(c1ccccc1)c1cccc(F)c1 ZINC000004851356 181163017 /nfs/dbraw/zinc/16/30/17/181163017.db2.gz OJRQBSNCRLEJGU-OAQYLSRUSA-N 1 0 323.411 3.551 50 30 DHEARO C=CC[C@@]1(CO)CCC[N@@H+](CCOc2ccc(C)cc2Cl)C1 ZINC000091754963 193102404 /nfs/dbraw/zinc/10/24/04/193102404.db2.gz NZBZTTUGSDPSEX-GOSISDBHSA-N 1 0 323.864 3.678 50 30 DHEARO N#Cc1ccc(-c2c[n+](-c3ccccc3)c3n2CCCS3)cc1 ZINC000015953158 182026625 /nfs/dbraw/zinc/02/66/25/182026625.db2.gz XGEYCWVBUFVSCT-UHFFFAOYSA-N 1 0 318.425 3.799 50 30 DHEARO CC[NH+](CC)[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)CC(C)C ZINC000024204661 182376545 /nfs/dbraw/zinc/37/65/45/182376545.db2.gz HCUDXBSGVWLHDP-MRXNPFEDSA-N 1 0 318.421 3.635 50 30 DHEARO Cc1ccccc1[C@@H](C)[NH2+][C@@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000057335838 184033678 /nfs/dbraw/zinc/03/36/78/184033678.db2.gz JJCKNVJBIXNIMM-CABCVRRESA-N 1 0 307.397 3.545 50 30 DHEARO CC(C)CC(=O)Nc1cccc(C[NH2+]Cc2cccc(C#N)c2)c1 ZINC000064411695 184296747 /nfs/dbraw/zinc/29/67/47/184296747.db2.gz NPIRSMVRBPCLSY-UHFFFAOYSA-N 1 0 321.424 3.833 50 30 DHEARO C=CCOc1ccccc1CN(CC[NH+](C)C)Cc1ccccc1 ZINC000019632790 257262580 /nfs/dbraw/zinc/26/25/80/257262580.db2.gz ABXDLGDVEMWZCY-UHFFFAOYSA-N 1 0 324.468 3.815 50 30 DHEARO CC[NH+](CC)CCOc1ccccc1/C=C\C(=O)c1ccncc1 ZINC000004566935 520699676 /nfs/dbraw/zinc/69/96/76/520699676.db2.gz OKYYGGTXZDRQIJ-KTKRTIGZSA-N 1 0 324.424 3.698 50 30 DHEARO Cc1ccccc1NC1(C#N)CC[NH+](Cc2ccccc2)CC1 ZINC000000393837 563249898 /nfs/dbraw/zinc/24/98/98/563249898.db2.gz PZPLFWQZPIAMRU-UHFFFAOYSA-N 1 0 305.425 3.965 50 30 DHEARO [NH2+]=C(Cc1ccccc1)NOC(=O)c1cccc2ccccc21 ZINC000013116669 563378303 /nfs/dbraw/zinc/37/83/03/563378303.db2.gz VCIXBQMJQHSNKL-UHFFFAOYSA-N 1 0 304.349 3.512 50 30 DHEARO COc1ccc([C@@H]2CCC[N@@H+]2Cc2cccc(C#N)c2)c(OC)c1 ZINC000015367025 563409699 /nfs/dbraw/zinc/40/96/99/563409699.db2.gz IGXJPVKCQLMKEJ-IBGZPJMESA-N 1 0 322.408 3.913 50 30 DHEARO C[NH+]=C(NCC1(c2ccccc2)CC1)N[C@H](C)c1ccccc1 ZINC000072271858 563427768 /nfs/dbraw/zinc/42/77/68/563427768.db2.gz ZLIZOZQYAJOJRC-MRXNPFEDSA-N 1 0 307.441 3.644 50 30 DHEARO C=CCc1ccc(OCCC[N@@H+]2CCC[C@@H](C)C2)c(OC)c1 ZINC000002823359 563449007 /nfs/dbraw/zinc/44/90/07/563449007.db2.gz YIWVKPIIIXLBSB-MRXNPFEDSA-N 1 0 303.446 3.925 50 30 DHEARO N#C[C@H](c1c(F)cccc1Cl)N1CCC([NH+]2CCCC2)CC1 ZINC000096443318 563483072 /nfs/dbraw/zinc/48/30/72/563483072.db2.gz NZNCUEADDSKWCI-MRXNPFEDSA-N 1 0 321.827 3.604 50 30 DHEARO CC#CCCCC[NH+]1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1 ZINC000097162427 563507391 /nfs/dbraw/zinc/50/73/91/563507391.db2.gz LJKFWAKSPDSJOD-UHFFFAOYSA-N 1 0 316.401 3.632 50 30 DHEARO C=CCN(C)C(=O)Nc1cccc(C[N@H+]2CCCC[C@@H]2C)c1 ZINC000096152394 563822088 /nfs/dbraw/zinc/82/20/88/563822088.db2.gz VLYWTLVKFKOFKP-HNNXBMFYSA-N 1 0 301.434 3.711 50 30 DHEARO C[C@@H](CC#N)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000053602235 563864171 /nfs/dbraw/zinc/86/41/71/563864171.db2.gz BIQYKOQXUBCJFB-SFHVURJKSA-N 1 0 319.452 3.696 50 30 DHEARO C[NH+](C)C1(CNc2oc(-c3ccccc3)nc2C#N)CCCCC1 ZINC000035673319 563873974 /nfs/dbraw/zinc/87/39/74/563873974.db2.gz ANFZVVJHBQIRPC-UHFFFAOYSA-N 1 0 324.428 3.890 50 30 DHEARO OC1(C#CCN2CCCC[C@@H]2c2cccnc2)CCCCCC1 ZINC000055142307 563927565 /nfs/dbraw/zinc/92/75/65/563927565.db2.gz QIUQYYZJIZDBNU-LJQANCHMSA-N 1 0 312.457 3.697 50 30 biogenic,in-vitro DHEARO N#Cc1cccc(C(=O)c2ccc(C[NH+]3CCCCC3)cc2)c1 ZINC000002514497 563929865 /nfs/dbraw/zinc/92/98/65/563929865.db2.gz PPBVFMLUKQBXDZ-UHFFFAOYSA-N 1 0 304.393 3.775 50 30 DHEARO C[N@H+](CCCSCC#N)Cc1cc(Br)cs1 ZINC000074981697 1017839845 /nfs/dbraw/zinc/83/98/45/1017839845.db2.gz RRQDAACTVYUSIZ-UHFFFAOYSA-N 1 0 319.293 3.589 50 30 DHEARO COc1cc(F)c([C@@H](C)[NH2+][C@@H](C)CC(C)(C)C#N)cc1OC ZINC000585136887 1023001542 /nfs/dbraw/zinc/00/15/42/1023001542.db2.gz XQRLOFREWLQEHD-NWDGAFQWSA-N 1 0 308.397 3.822 50 30 DHEARO CSCc1cc(F)ccc1C[NH2+]Cc1cccc(C#N)c1 ZINC000088751634 185264178 /nfs/dbraw/zinc/26/41/78/185264178.db2.gz XCUOOWXNNFSUFN-UHFFFAOYSA-N 1 0 300.402 3.850 50 30 DHEARO CCn1cc(C[N@H+](C)Cc2cccc3cnccc32)cc1C#N ZINC000072433541 191164160 /nfs/dbraw/zinc/16/41/60/191164160.db2.gz MIASYLBAFYOEJI-UHFFFAOYSA-N 1 0 304.397 3.560 50 30 DHEARO CCN(CC)[P+](NC)(N(CC)CC)C(Cl)(Cl)Cl ZINC000004530658 181120444 /nfs/dbraw/zinc/12/04/44/181120444.db2.gz PPGQBWMLCNEKJN-UHFFFAOYSA-N 1 0 323.656 3.980 50 30 DHEARO COC(C#CC(C)(C)[NH+](C)C)(c1ccccc1)c1ccccc1 ZINC000005027210 181192210 /nfs/dbraw/zinc/19/22/10/181192210.db2.gz UJCRZNFUPOOCNI-UHFFFAOYSA-N 1 0 307.437 3.920 50 30 DHEARO C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)\c1ccco1 ZINC000019773080 182145055 /nfs/dbraw/zinc/14/50/55/182145055.db2.gz OHOZWMLATLVAIH-RCCKNPSSSA-N 1 0 319.408 3.585 50 30 DHEARO CC(C)[C@@H]([NH2+]Cc1cccc(C#N)c1)c1ccc2c(c1)OCCO2 ZINC000022817771 182335612 /nfs/dbraw/zinc/33/56/12/182335612.db2.gz AZOBEWOXHZRHLJ-HXUWFJFHSA-N 1 0 322.408 3.816 50 30 DHEARO Cc1ccccc1[C@@H](C)[NH2+][C@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000057335844 184033796 /nfs/dbraw/zinc/03/37/96/184033796.db2.gz JJCKNVJBIXNIMM-HUUCEWRRSA-N 1 0 307.397 3.545 50 30 DHEARO O=[N+]([O-])c1ccccc1N=NC1CC[NH+](C2CCCCC2)CC1 ZINC000063353473 184281097 /nfs/dbraw/zinc/28/10/97/184281097.db2.gz TXBKUVNSCOUQJN-UHFFFAOYSA-N 1 0 316.405 3.791 50 30 DHEARO Cc1cc(C)cc(NC(=[NH2+])NCc2nc(C(C)(C)C)cs2)c1 ZINC000097012205 257272245 /nfs/dbraw/zinc/27/22/45/257272245.db2.gz LPNLVXFHQRVWFF-UHFFFAOYSA-N 1 0 316.474 3.984 50 30 DHEARO N#Cc1cccc(CC[NH2+]Cc2cc(F)cc3cccnc32)c1 ZINC000341460945 257237095 /nfs/dbraw/zinc/23/70/95/257237095.db2.gz NEIFAVPIKTUMAE-UHFFFAOYSA-N 1 0 305.356 3.578 50 30 DHEARO CC[C@@H](C)NC(=[NH2+])NCc1ccc(N(C)C2CCCCC2)cc1 ZINC000058381171 521900300 /nfs/dbraw/zinc/90/03/00/521900300.db2.gz KROPJHRFBYIKBB-OAHLLOKOSA-N 1 0 316.493 3.658 50 30 DHEARO Cc1cccc(-c2cc[n+](CC(=O)c3ccc(Cl)cc3)cn2)c1 ZINC000005711118 563330751 /nfs/dbraw/zinc/33/07/51/563330751.db2.gz AMPUYZXWYXBVAG-UHFFFAOYSA-N 1 0 323.803 3.881 50 30 DHEARO Cc1nc(CNC(N[C@H](C)c2cccs2)=[NH+]C(C)C)cs1 ZINC000071905178 563331529 /nfs/dbraw/zinc/33/15/29/563331529.db2.gz XRVXYQBICSOWHI-LLVKDONJSA-N 1 0 322.503 3.718 50 30 DHEARO COc1cccc([C@H]2C[C@H]3C(=O)C=C[C@@H]2N3Cc2ccccc2)c1 ZINC000036030381 563454725 /nfs/dbraw/zinc/45/47/25/563454725.db2.gz RSFVJJOVPVPUIC-AABGKKOBSA-N 1 0 319.404 3.561 50 30 DHEARO C=CC[NH2+]Cc1nn(Cc2cccc(C)c2)nc1-c1ccccc1 ZINC000247904948 563606199 /nfs/dbraw/zinc/60/61/99/563606199.db2.gz JPYDQTVIHRJDLD-UHFFFAOYSA-N 1 0 318.424 3.577 50 30 DHEARO C[C@@H]1CCC[N@H+](Cc2ccccc2CNc2ncccc2C#N)C1 ZINC000052244786 563786840 /nfs/dbraw/zinc/78/68/40/563786840.db2.gz RCRMZDWEQHQPIN-MRXNPFEDSA-N 1 0 320.440 3.797 50 30 DHEARO CC(C)(C#CC(O)(c1ccccc1)c1ccccc1)[NH+]1CCCC1 ZINC000001234563 563841217 /nfs/dbraw/zinc/84/12/17/563841217.db2.gz VVRAXKHDDFJXEZ-UHFFFAOYSA-N 1 0 319.448 3.800 50 30 DHEARO N#Cc1cccc(C[NH+]2CC(c3nc4ccccc4s3)C2)c1 ZINC000089875048 563911871 /nfs/dbraw/zinc/91/18/71/563911871.db2.gz IZSVHLREGMSGOM-UHFFFAOYSA-N 1 0 305.406 3.767 50 30 DHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCCCC4)[C@H]3C[C@H]12 ZINC000012894608 563929150 /nfs/dbraw/zinc/92/91/50/563929150.db2.gz CVMLXNCFHILZJB-HGJKNBTDSA-N 1 0 317.473 3.787 50 30 biogenic DHEARO N#Cc1cccc(C[NH2+]Cc2ccnc(OC3CCCC3)c2)c1 ZINC000030910691 563943934 /nfs/dbraw/zinc/94/39/34/563943934.db2.gz LBRAADOFAAVGHP-UHFFFAOYSA-N 1 0 307.397 3.564 50 30 DHEARO N#Cc1cccc(C[NH2+][C@@H](c2ccc(F)cc2)[C@@H]2CCCO2)c1 ZINC000071837256 563959013 /nfs/dbraw/zinc/95/90/13/563959013.db2.gz XTAJINUGUBDCOV-OALUTQOASA-N 1 0 310.372 3.707 50 30 DHEARO CCCCCCCCCCCC[C@H](C)[NH+](CCO)CCO ZINC000095793907 185384121 /nfs/dbraw/zinc/38/41/21/185384121.db2.gz VIGPKMHSXLRLJO-SFHVURJKSA-N 1 0 301.515 3.973 50 30 DHEARO N#Cc1ccccc1-c1ccc(C[NH+]2CC(c3ccncc3)C2)o1 ZINC000072156437 191058903 /nfs/dbraw/zinc/05/89/03/191058903.db2.gz FBKCSHGOFWBQNR-UHFFFAOYSA-N 1 0 315.376 3.813 50 30 DHEARO C=Cn1cc(C[NH2+]Cc2cccc(-c3ccc(C#N)s3)c2)cn1 ZINC000225583263 186279910 /nfs/dbraw/zinc/27/99/10/186279910.db2.gz TZEJOENOURWOPK-UHFFFAOYSA-N 1 0 320.421 3.874 50 30 DHEARO C=CC[NH2+]CCOc1c(Cl)cc(C)cc1Br ZINC000003462128 181023503 /nfs/dbraw/zinc/02/35/03/181023503.db2.gz NEFLTFNORWKLKI-UHFFFAOYSA-N 1 0 304.615 3.565 50 30 DHEARO Cc1ccccc1[N+](=O)Cc1cc(Br)ccc1O ZINC000004263603 181089314 /nfs/dbraw/zinc/08/93/14/181089314.db2.gz QTZZVUOHUHIZJC-SXGWCWSVSA-N 1 0 306.159 3.724 50 30 DHEARO C=CCn1c(=S)n(CN2CCCCC2)nc1-c1ccccc1 ZINC000004628678 181130772 /nfs/dbraw/zinc/13/07/72/181130772.db2.gz GRWNEOBDKUMPKN-UHFFFAOYSA-N 1 0 314.458 3.710 50 30 DHEARO C=CCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccc(C)cc1 ZINC000004785500 181152026 /nfs/dbraw/zinc/15/20/26/181152026.db2.gz IEDASMHLAQKQFS-JVVDOCDTSA-N 1 0 320.483 3.549 50 30 DHEARO CCc1ccc(C)[n+](CC(=O)Nc2c(CC)cccc2CC)c1 ZINC000005674297 181270713 /nfs/dbraw/zinc/27/07/13/181270713.db2.gz LKNAZZXMTVSECG-UHFFFAOYSA-O 1 0 311.449 3.608 50 30 DHEARO Cc1ccccc1-c1cc[n+](CC(=O)c2ccc(Cl)cc2)cn1 ZINC000005712070 181275119 /nfs/dbraw/zinc/27/51/19/181275119.db2.gz JQDRSUBDJQHZKR-UHFFFAOYSA-N 1 0 323.803 3.881 50 30 DHEARO O=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)c1ccccc1 ZINC000005735246 181278394 /nfs/dbraw/zinc/27/83/94/181278394.db2.gz XEIVOPMOPDNDSH-UHFFFAOYSA-N 1 0 309.776 3.572 50 30 DHEARO CC([NH2+]Nc1ccccc1)=C1C(C)=NC(=O)N[C@@H]1c1ccccc1 ZINC000012416501 181759485 /nfs/dbraw/zinc/75/94/85/181759485.db2.gz STOVKOUBLDXNCF-QWQBBLJPSA-N 1 0 320.396 3.803 50 30 DHEARO CCN(/C=[NH+]/C1=NN(c2cccc(C(F)(F)F)c2)CC1)CC ZINC000018024092 182089719 /nfs/dbraw/zinc/08/97/19/182089719.db2.gz QKCONXZIFOPPRF-YBFXNURJSA-N 1 0 312.339 3.599 50 30 DHEARO C[N@@H+](Cc1ccc(C#N)cc1)Cc1ccc(OC(F)F)cc1 ZINC000042977869 183324839 /nfs/dbraw/zinc/32/48/39/183324839.db2.gz HLMBJCQYKSCKDG-UHFFFAOYSA-N 1 0 302.324 3.792 50 30 DHEARO C=CCc1cc(C)ccc1OCCC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000016247423 519129803 /nfs/dbraw/zinc/12/98/03/519129803.db2.gz IJMONJPOIKUJHI-CALCHBBNSA-N 1 0 303.446 3.602 50 30 DHEARO C=CCc1ccc(OCC[N@@H+]2CCc3ccccc3C2)c(OC)c1 ZINC000020322939 519137605 /nfs/dbraw/zinc/13/76/05/519137605.db2.gz VKDCAYYWUZXOHG-UHFFFAOYSA-N 1 0 323.436 3.861 50 30 DHEARO Cc1ccc(C(=[NH2+])NOC(=O)c2cccc3ccccc32)cc1 ZINC000018172978 525941703 /nfs/dbraw/zinc/94/17/03/525941703.db2.gz UBPYRGIAKSYMGB-UHFFFAOYSA-N 1 0 304.349 3.626 50 30 DHEARO Cc1ccc(C(=[NH2+])NOC(=O)Cc2cccc3ccccc32)cc1 ZINC000013497494 525942759 /nfs/dbraw/zinc/94/27/59/525942759.db2.gz XOOXMKYGJFEMFJ-UHFFFAOYSA-N 1 0 318.376 3.554 50 30 DHEARO Cc1ccc(NC2(C#N)CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000000394020 563249907 /nfs/dbraw/zinc/24/99/07/563249907.db2.gz OIDUIUJRLUPBPH-UHFFFAOYSA-N 1 0 305.425 3.965 50 30 DHEARO C=CCC[C@@H](C[NH+]1CCCC1)Oc1ccc(C(F)(F)F)cn1 ZINC000067739582 563451204 /nfs/dbraw/zinc/45/12/04/563451204.db2.gz XJPKJGOVXXZDEM-AWEZNQCLSA-N 1 0 314.351 3.910 50 30 DHEARO C=CC[N@H+](CC(=O)Nc1cccc2ncccc21)C1CCCC1 ZINC000048311090 563695635 /nfs/dbraw/zinc/69/56/35/563695635.db2.gz QVLXHLZRISJSPX-UHFFFAOYSA-N 1 0 309.413 3.604 50 30 DHEARO C=CCn1cc(CN2CCC[C@@H]2c2cc(C(C)C)on2)c(C)n1 ZINC000055087991 563815848 /nfs/dbraw/zinc/81/58/48/563815848.db2.gz JCAVQPQEXYNUQR-QGZVFWFLSA-N 1 0 314.433 3.826 50 30 DHEARO C=CCOc1ccccc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000055292284 563816935 /nfs/dbraw/zinc/81/69/35/563816935.db2.gz OWUHGOKZPSPDRK-UHFFFAOYSA-N 1 0 308.425 3.574 50 30 DHEARO C=CC[N+](C)(C)CCC#CC(O)(c1ccccc1)c1ccccc1 ZINC000067192401 563825156 /nfs/dbraw/zinc/82/51/56/563825156.db2.gz BCWQRPWUDHVAOL-UHFFFAOYSA-N 1 0 320.456 3.578 50 30 DHEARO CC[NH+](CC)CC#CC(OC)(c1ccccc1)c1ccccc1 ZINC000002317251 563842385 /nfs/dbraw/zinc/84/23/85/563842385.db2.gz NJNAIDUQVFTTBZ-UHFFFAOYSA-N 1 0 307.437 3.922 50 30 DHEARO OC(C#CCC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1 ZINC000002270501 563920896 /nfs/dbraw/zinc/92/08/96/563920896.db2.gz MNHIGDDQMZWURW-UHFFFAOYSA-N 1 0 319.448 3.802 50 30 DHEARO N#Cc1ccccc1-c1ccc(CN2CCO[C@@H]3CCCC[C@H]32)o1 ZINC000216298243 563941334 /nfs/dbraw/zinc/94/13/34/563941334.db2.gz GPSHTFNVTVGAML-UYAOXDASSA-N 1 0 322.408 3.962 50 30 DHEARO CC[N+](CC)(CC)CC(=O)Nc1ccc(SC(F)F)cc1 ZINC000003263042 563943360 /nfs/dbraw/zinc/94/33/60/563943360.db2.gz GKMLNABBQGMGQE-UHFFFAOYSA-O 1 0 317.425 3.816 50 30 DHEARO COc1cc(C[NH2+]Cc2cccc(C#N)c2)ccc1OC(C)C ZINC000030900570 563943943 /nfs/dbraw/zinc/94/39/43/563943943.db2.gz ONLHRAGVXSIOHM-UHFFFAOYSA-N 1 0 310.397 3.644 50 30 DHEARO N#Cc1ccc(C[NH2+][C@H](c2ccc(F)cc2)[C@H]2CCCO2)cc1 ZINC000071837255 563958966 /nfs/dbraw/zinc/95/89/66/563958966.db2.gz MJHWMGYJLRWUOG-RTBURBONSA-N 1 0 310.372 3.707 50 30 DHEARO C=CC[N@H+](Cc1ccsc1)C1CCN(Cc2ccco2)CC1 ZINC000952961146 1032672536 /nfs/dbraw/zinc/67/25/36/1032672536.db2.gz PCALGQHSOQDPCN-UHFFFAOYSA-N 1 0 316.470 3.994 50 30 DHEARO C=CC[NH+](CC=C)[C@H]1CCC(=O)N(Cc2ccccc2C)CC1 ZINC000012099247 1019855940 /nfs/dbraw/zinc/85/59/40/1019855940.db2.gz CLYXLSGBLFGUHN-IBGZPJMESA-N 1 0 312.457 3.550 50 30 DHEARO C=CCOc1ccc(C[NH+]2CC(c3ccccn3)C2)cc1CC=C ZINC000820505579 1020193473 /nfs/dbraw/zinc/19/34/73/1020193473.db2.gz CCDVYIQZBJNKGO-UHFFFAOYSA-N 1 0 320.436 3.974 50 30 DHEARO Cc1cnc(C2CC2)n1[C@H]1CCC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000575547017 1020976012 /nfs/dbraw/zinc/97/60/12/1020976012.db2.gz WCOUPCQLCRGQJS-IBGZPJMESA-N 1 0 320.440 3.778 50 30 DHEARO Cc1sc[n+](CC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1C ZINC000102133405 1021928667 /nfs/dbraw/zinc/92/86/67/1021928667.db2.gz KNMOZUAZQOANPP-UHOFOFEASA-N 1 0 310.483 3.656 50 30 DHEARO N#CCC[C@H](C#N)CN1CCC[C@@H]1Cc1ccccc1Cl ZINC000107135273 1023408681 /nfs/dbraw/zinc/40/86/81/1023408681.db2.gz LZTUMJFRIOUXTJ-GDBMZVCRSA-N 1 0 301.821 3.790 50 30 DHEARO N#Cc1cccc(C[NH2+]C[C@@H]2CCO[C@H]2c2ccc(F)cc2)c1 ZINC000585081500 1029626828 /nfs/dbraw/zinc/62/68/28/1029626828.db2.gz JJJTUUXXQQBFPH-HKUYNNGSSA-N 1 0 310.372 3.565 50 30 DHEARO COc1cccc([C@H]2CCCC[N@@H+]2Cc2cc(C#N)n(C)c2C)c1 ZINC000072447843 191168990 /nfs/dbraw/zinc/16/89/90/191168990.db2.gz SDTDINVBOXERLN-HXUWFJFHSA-N 1 0 323.440 3.941 50 30 DHEARO CCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1cccs1 ZINC000004785365 181151544 /nfs/dbraw/zinc/15/15/44/181151544.db2.gz ZYKAPHARIIRVBB-PDICVPPASA-N 1 0 314.501 3.526 50 30 DHEARO O=C(C[n+]1ccn2cccc2c1-c1ccccc1)c1ccccc1 ZINC000004854650 181163779 /nfs/dbraw/zinc/16/37/79/181163779.db2.gz YHWNHGIAHSRPMN-UHFFFAOYSA-N 1 0 313.380 3.777 50 30 DHEARO C=CC[C@@H]1Nc2ccccc2[C@@H]1C[C@H]([NH3+])C(O)(CC=C)CC=C ZINC000005119960 181205668 /nfs/dbraw/zinc/20/56/68/181205668.db2.gz SODVTAFKCBYHBN-LNLFQRSKSA-N 1 0 312.457 3.741 50 30 DHEARO O=C(/C=C/[n+]1ccc(N2CCCC2)cc1)c1ccc(Cl)cc1 ZINC000005252622 181222563 /nfs/dbraw/zinc/22/25/63/181222563.db2.gz NRBWUCBCDLFEOI-NTEUORMPSA-N 1 0 313.808 3.581 50 30 DHEARO C#CC[NH2+]Cc1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000040040187 183029153 /nfs/dbraw/zinc/02/91/53/183029153.db2.gz HSVRNAUYAVGHRK-UHFFFAOYSA-N 1 0 303.764 3.781 50 30 DHEARO C=C(C)C[N@@H+](CC)Cc1c[nH]nc1-c1ccc(OC)c(F)c1 ZINC000012299307 257263131 /nfs/dbraw/zinc/26/31/31/257263131.db2.gz FOYIRTRIXHKLPC-UHFFFAOYSA-N 1 0 303.381 3.622 50 30 DHEARO C=CCC(=O)N[C@H]1CCC[N@@H+](Cc2ccc(CC(C)C)cc2)C1 ZINC000015080766 518685522 /nfs/dbraw/zinc/68/55/22/518685522.db2.gz XUADOJIZZSZGRO-IBGZPJMESA-N 1 0 314.473 3.542 50 30 DHEARO C=CCC[C@H](O)C[N@@H+](CCC(C)C)Cc1cccc(OC)c1 ZINC000036100360 518724112 /nfs/dbraw/zinc/72/41/12/518724112.db2.gz VEQPWIXQGATUEY-SFHVURJKSA-N 1 0 305.462 3.870 50 30 DHEARO C=CCOc1ccccc1OCCCC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000016489377 519072213 /nfs/dbraw/zinc/07/22/13/519072213.db2.gz XNCYFUOYDVEMBK-CALCHBBNSA-N 1 0 319.445 3.520 50 30 DHEARO C=CCn1cc(C[NH2+][C@@H](C)COc2c(C)cccc2C)c(C)n1 ZINC000055393133 519283305 /nfs/dbraw/zinc/28/33/05/519283305.db2.gz GZXZZTYUHHMLTO-INIZCTEOSA-N 1 0 313.445 3.551 50 30 DHEARO C[NH+](C)[C@@H](CNc1oc(C(C)(C)C)nc1C#N)c1cccs1 ZINC000027793399 563927948 /nfs/dbraw/zinc/92/79/48/563927948.db2.gz ACUPWHNSPWXVNO-LBPRGKRZSA-N 1 0 318.446 3.620 50 30 DHEARO CCCCCCC[NH2+][C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000002319530 563303095 /nfs/dbraw/zinc/30/30/95/563303095.db2.gz FYPCVVXZDOORMJ-OAHLLOKOSA-N 1 0 322.836 3.532 50 30 DHEARO CNC(=O)c1cccc2cccc([S@+]3OCc4ccccc43)c21 ZINC000012339472 563366186 /nfs/dbraw/zinc/36/61/86/563366186.db2.gz BKTGRPGVNHHAHC-HSZRJFAPSA-O 1 0 322.409 3.681 50 30 DHEARO N#Cc1ccc(OCC[N@H+]2CC=C(c3ccccc3)CC2)cc1 ZINC000032668158 563375554 /nfs/dbraw/zinc/37/55/54/563375554.db2.gz ARNHKTRYHJYJBD-UHFFFAOYSA-N 1 0 304.393 3.726 50 30 DHEARO C[NH+]=C(NCC1(c2ccccc2)CC1)N[C@@H](C)c1ccccc1 ZINC000072271857 563427967 /nfs/dbraw/zinc/42/79/67/563427967.db2.gz ZLIZOZQYAJOJRC-INIZCTEOSA-N 1 0 307.441 3.644 50 30 DHEARO N#C[C@@H](c1c(F)cccc1Cl)N1CCC([NH+]2CCCC2)CC1 ZINC000096443319 563482840 /nfs/dbraw/zinc/48/28/40/563482840.db2.gz NZNCUEADDSKWCI-INIZCTEOSA-N 1 0 321.827 3.604 50 30 DHEARO CC1(C)CC(=O)C=C(NC2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000100379626 563592241 /nfs/dbraw/zinc/59/22/41/563592241.db2.gz YCZPOAVAVBRRSK-UHFFFAOYSA-N 1 0 312.457 3.514 50 30 DHEARO Cc1ccc(C)c(OC2CCN(C[C@@H](C#N)CCC#N)CC2)c1 ZINC000112559903 563699757 /nfs/dbraw/zinc/69/97/57/563699757.db2.gz VWSMWUCFMFKWLS-QGZVFWFLSA-N 1 0 311.429 3.590 50 30 DHEARO C[C@@H]1CO[C@@H](C)C[N@@H+]1Cc1ccc(-c2ccccc2C#N)cc1 ZINC000034892240 563795530 /nfs/dbraw/zinc/79/55/30/563795530.db2.gz LSLJPLIQOKNCNR-CVEARBPZSA-N 1 0 306.409 3.834 50 30 DHEARO C[C@H]([NH2+][C@@H](c1ccccc1)C1CC1)C(=O)Nc1cccc(C#N)c1 ZINC000012673330 563809490 /nfs/dbraw/zinc/80/94/90/563809490.db2.gz ZPVDAZBVEQOKOY-LIRRHRJNSA-N 1 0 319.408 3.626 50 30 DHEARO C=CC[N@@H+](Cc1ccccc1C)Cc1ccccc1OCCO ZINC000055326795 563816690 /nfs/dbraw/zinc/81/66/90/563816690.db2.gz XSQRRRYMERDJRJ-UHFFFAOYSA-N 1 0 311.425 3.554 50 30 DHEARO CC1([C@@](O)(C#CC[NH+]2CCCCC2)c2ccccc2)CCCC1 ZINC000001000136 563841170 /nfs/dbraw/zinc/84/11/70/563841170.db2.gz TZMWHPKPISYJCM-OAQYLSRUSA-N 1 0 311.469 3.944 50 30 DHEARO CN(Cc1cnn(-c2ccccc2)c1)Cc1cc(C#N)ccc1F ZINC000053906529 563883362 /nfs/dbraw/zinc/88/33/62/563883362.db2.gz RCUUMVSILOYCRB-UHFFFAOYSA-N 1 0 320.371 3.515 50 30 DHEARO C[NH+](C)[C@@H](CNc1oc(C(C)(C)C)nc1C#N)c1ccccc1 ZINC000027991173 563890325 /nfs/dbraw/zinc/89/03/25/563890325.db2.gz HKJGQNAWAGKTHM-HNNXBMFYSA-N 1 0 312.417 3.559 50 30 DHEARO C[C@@H]1CC[C@H](O)[C@@H]([C@H]2CCCC[N@@H+]2Cc2ccc(C#N)cc2)C1 ZINC000242302300 563920458 /nfs/dbraw/zinc/92/04/58/563920458.db2.gz YREPJBDPCOHFDG-XLNTUCKNSA-N 1 0 312.457 3.710 50 30 DHEARO CCOc1cc(C[NH+]2CCCC2)ccc1Oc1cccc(C#N)n1 ZINC000067973911 563928478 /nfs/dbraw/zinc/92/84/78/563928478.db2.gz OPWMUYQBHBEMDO-UHFFFAOYSA-N 1 0 323.396 3.740 50 30 DHEARO C=CC[N@@H+]1C[C@@H](C(=O)NCc2ccco2)CC[C@H]1c1ccccc1 ZINC000245339401 563952689 /nfs/dbraw/zinc/95/26/89/563952689.db2.gz SLGBYDNJWAHMBK-HKUYNNGSSA-N 1 0 324.424 3.535 50 30 DHEARO C=C(C)CN1CCN(Cc2ccc(-c3ccc(C)cc3)o2)CC1 ZINC000952961458 1032671075 /nfs/dbraw/zinc/67/10/75/1032671075.db2.gz DIGXKFKJNAUWEN-UHFFFAOYSA-N 1 0 310.441 3.949 50 30 DHEARO C=C(C)C[N@@H+](CC)[C@H]1CCC(=O)N(Cc2ccccc2F)CC1 ZINC000012150240 1019918312 /nfs/dbraw/zinc/91/83/12/1019918312.db2.gz BLBXSRLDCJOLLY-KRWDZBQOSA-N 1 0 318.436 3.605 50 30 DHEARO C[C@H]1C[C@@H]([N@H+](C)CC2(CC#N)CC2)CCN1Cc1ccccc1 ZINC000585116808 1029773432 /nfs/dbraw/zinc/77/34/32/1029773432.db2.gz JGLOEBGKUFQRKB-HKUYNNGSSA-N 1 0 311.473 3.665 50 30 DHEARO C[C@H](C1CC1)[N@H+](C)CC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000098054459 1034155876 /nfs/dbraw/zinc/15/58/76/1034155876.db2.gz VMNFCVJHLLXZCG-VCRXTVNUSA-N 1 0 312.457 3.597 50 30 DHEARO CCN(CC)c1ccc(/C=[NH+]/[C@@H]2CCO[C@H](C3CC3)C2)c(O)c1 ZINC000154225681 1038038759 /nfs/dbraw/zinc/03/87/59/1038038759.db2.gz YYTQDENXZNZUML-DSXZDUDKSA-N 1 0 316.445 3.615 50 30 DHEARO C=CC[NH2+]CCOc1ccc2ccccc2c1Br ZINC000003461092 181023723 /nfs/dbraw/zinc/02/37/23/181023723.db2.gz JCWQPPAERLCKBV-UHFFFAOYSA-N 1 0 306.203 3.757 50 30 DHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@H](C)CC)[C@H]3C[C@H]12 ZINC000004028648 181064284 /nfs/dbraw/zinc/06/42/84/181064284.db2.gz HAMJOCRXXCFPGB-LEKNBPSGSA-N 1 0 305.462 3.689 50 30 biogenic DHEARO O=C(/C=C/[n+]1cccc(Cl)c1)c1ccc(Br)cc1 ZINC000004276987 181091259 /nfs/dbraw/zinc/09/12/59/181091259.db2.gz NSUQHZHHIWCVFF-VQHVLOKHSA-N 1 0 323.597 3.744 50 30 DHEARO C=C(C)C[N@@H+](CC)Cc1cc(Br)c(O)c(OC)c1 ZINC000004988926 181185766 /nfs/dbraw/zinc/18/57/66/181185766.db2.gz PAGMTDMJUDGUPF-UHFFFAOYSA-N 1 0 314.223 3.561 50 30 DHEARO CC[NH+](CC)CCCNc1oc(-c2cccc(C)c2)nc1C#N ZINC000006594048 181358415 /nfs/dbraw/zinc/35/84/15/181358415.db2.gz WOIYSDNVOHZBHN-UHFFFAOYSA-N 1 0 312.417 3.666 50 30 DHEARO CCSC1(C[NH2+][C@H](C)c2cccc(C#N)c2)CCOCC1 ZINC000096493416 193670080 /nfs/dbraw/zinc/67/00/80/193670080.db2.gz QECLEKJCDNKKFT-CQSZACIVSA-N 1 0 304.459 3.511 50 30 DHEARO CCCC[N@@H+]1CCCC[C@H]1CNc1ccc([N+](=O)[O-])cc1C#N ZINC000058147571 184081196 /nfs/dbraw/zinc/08/11/96/184081196.db2.gz DZZPBGZQSXAIKU-INIZCTEOSA-N 1 0 316.405 3.533 50 30 DHEARO Cc1ccc(F)c(NC(=O)C2CC[NH+]([C@H]3CCSC3)CC2)c1 ZINC000328592663 257265080 /nfs/dbraw/zinc/26/50/80/257265080.db2.gz YHHLVQOUODPPAU-AWEZNQCLSA-N 1 0 322.449 3.940 50 30 DHEARO C=CCC[C@@H](C[N@@H+](C)Cc1cccnc1)Oc1cc(C)ccn1 ZINC000067514741 518711192 /nfs/dbraw/zinc/71/11/92/518711192.db2.gz YXCIOAAKFVDFKL-SFHVURJKSA-N 1 0 311.429 3.631 50 30 DHEARO C=CCOc1ccc(C[NH2+]Cc2ccc(F)cc2)cc1OC ZINC000006702454 519034323 /nfs/dbraw/zinc/03/43/23/519034323.db2.gz HVFIMCCGZMOGNC-UHFFFAOYSA-N 1 0 301.361 3.689 50 30 DHEARO C=CCc1cc(OC)ccc1OCCC[NH2+]Cc1ccccc1 ZINC000004914025 519131719 /nfs/dbraw/zinc/13/17/19/519131719.db2.gz FKTWAPBWMMTFOB-UHFFFAOYSA-N 1 0 311.425 3.982 50 30 DHEARO Cc1ccc(NC(=O)CC[NH2+][C@H]2CCC[C@H](C#N)C2)c(Cl)c1 ZINC000225575971 563759442 /nfs/dbraw/zinc/75/94/42/563759442.db2.gz XNSAPTBKDGFNKV-KBPBESRZSA-N 1 0 319.836 3.649 50 30 DHEARO C=CCn1cc(CN(CC)Cc2ccccc2OCC)c(C)n1 ZINC000055167066 563815709 /nfs/dbraw/zinc/81/57/09/563815709.db2.gz JAZLHOIQCNJJST-UHFFFAOYSA-N 1 0 313.445 3.798 50 30 DHEARO Cc1nn(C)c(Cl)c1[C@H]1CCCN1Cc1ccc(C#N)cc1 ZINC000075604993 563884842 /nfs/dbraw/zinc/88/48/42/563884842.db2.gz HLFJLMOPONVHRB-OAHLLOKOSA-N 1 0 314.820 3.591 50 30 DHEARO C[N@@H+]1CCC[C@H](CNc2ncccc2C#N)[C@@H]1c1cccs1 ZINC000076063496 563912053 /nfs/dbraw/zinc/91/20/53/563912053.db2.gz PBLRWPIQTWVLMK-GDBMZVCRSA-N 1 0 312.442 3.510 50 30 DHEARO COC(=O)c1cc(C[NH2+][C@@H](C)c2ccc(C#N)cc2)c(C)s1 ZINC000271703255 563912767 /nfs/dbraw/zinc/91/27/67/563912767.db2.gz UKGVSNPHFAVJHG-NSHDSACASA-N 1 0 314.410 3.566 50 30 DHEARO C[N@H+](CCCCCCCCC(=O)/C=N/[O-])Cc1ccccc1 ZINC000002214949 563919331 /nfs/dbraw/zinc/91/93/31/563919331.db2.gz XXMUAMDIEFEEKF-XDJHFCHBSA-N 1 0 304.434 3.878 50 30 DHEARO N#Cc1ccc(C[NH2+]CC2(c3ccc(F)cc3)CCOCC2)cc1 ZINC000071825353 568419787 /nfs/dbraw/zinc/41/97/87/568419787.db2.gz RCMRSAVGDLIQJN-UHFFFAOYSA-N 1 0 324.399 3.535 50 30 DHEARO COc1cccc(C[NH2+][C@@H]2CCCc3cc(C#N)ccc32)c1F ZINC000591357521 1014554884 /nfs/dbraw/zinc/55/48/84/1014554884.db2.gz LMTFGJODKCTMHI-QGZVFWFLSA-N 1 0 310.372 3.873 50 30 DHEARO N#Cc1ccc(-c2nnc(C[N@@H+]3CCC4(C3)CCCCC4)o2)cc1 ZINC000075768417 1032751721 /nfs/dbraw/zinc/75/17/21/1032751721.db2.gz MDFMEQFTSKNCGL-UHFFFAOYSA-N 1 0 322.412 3.764 50 30 DHEARO C=CCc1cc(C[N@H+](C)C[C@@H]2CCOC2)ccc1OC(C)C ZINC000820505657 1020192680 /nfs/dbraw/zinc/19/26/80/1020192680.db2.gz POVUBMZWFACRSA-KRWDZBQOSA-N 1 0 303.446 3.671 50 30 DHEARO C=CCc1cc(Cl)ccc1OCCOCC[NH2+]CCCC ZINC000006310602 1024675515 /nfs/dbraw/zinc/67/55/15/1024675515.db2.gz BXMLWIMBWLRJBP-UHFFFAOYSA-N 1 0 311.853 3.854 50 30 DHEARO CC(C)(C(=NO)c1ccccc1)[N+](=O)C=CCc1ccccc1 ZINC000885818832 1025391465 /nfs/dbraw/zinc/39/14/65/1025391465.db2.gz DUVWHHHGTSBEJF-MIBFIHTQSA-N 1 0 308.381 3.938 50 30 DHEARO N#Cc1c(F)cccc1NC1CC[NH+](Cc2ccccc2)CC1 ZINC000000139174 180705427 /nfs/dbraw/zinc/70/54/27/180705427.db2.gz VKALFKHZVOJYKX-UHFFFAOYSA-N 1 0 309.388 3.774 50 30 DHEARO C[NH+](C)CC#C[C@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C ZINC000004027784 181064640 /nfs/dbraw/zinc/06/46/40/181064640.db2.gz ABLWHYNYPHIZFJ-ILZDJORESA-N 1 0 313.441 3.649 50 30 biogenic DHEARO Clc1ccc(OCC#CC[N@@H+]2CCc3ccccc3C2)cc1 ZINC000020406281 182215166 /nfs/dbraw/zinc/21/51/66/182215166.db2.gz BSKXUELQLHQKLE-UHFFFAOYSA-N 1 0 311.812 3.781 50 30 DHEARO N#Cc1ccccc1C[NH+]1CCC([C@@H](O)c2ccccc2)CC1 ZINC000041841344 183222343 /nfs/dbraw/zinc/22/23/43/183222343.db2.gz GTPWSULUMXRMGN-FQEVSTJZSA-N 1 0 306.409 3.504 50 30 DHEARO CCC(CC)[C@H](CNc1ncc(C#N)cc1Cl)[NH+]1CCCC1 ZINC000060372242 184147161 /nfs/dbraw/zinc/14/71/61/184147161.db2.gz JNWORBKMWHRGTL-INIZCTEOSA-N 1 0 320.868 3.919 50 30 DHEARO N#Cc1ccc(Oc2ccc(C[NH+]3CCCC3)cc2Cl)nc1 ZINC000067834484 184488008 /nfs/dbraw/zinc/48/80/08/184488008.db2.gz VLFDMPHBWZYCNW-UHFFFAOYSA-N 1 0 313.788 3.995 50 30 DHEARO CCc1[nH]c(C#N)cc1-c1ccc([C@@H](C)[NH+]2CCOCC2)cc1 ZINC000426716171 257243323 /nfs/dbraw/zinc/24/33/23/257243323.db2.gz SHONFFASDMGFBV-CQSZACIVSA-N 1 0 309.413 3.509 50 30 DHEARO C=CC[N@@H+]1C[C@@H](C(=O)NCc2ccco2)CC[C@@H]1c1ccccc1 ZINC000037546227 518871342 /nfs/dbraw/zinc/87/13/42/518871342.db2.gz SLGBYDNJWAHMBK-PKOBYXMFSA-N 1 0 324.424 3.535 50 30 DHEARO CC[C@H]1CSC(NCCSc2ccc(Cl)cc2)=[NH+]1 ZINC000008481850 523353048 /nfs/dbraw/zinc/35/30/48/523353048.db2.gz SFOZTECSWUHYSE-NSHDSACASA-N 1 0 300.880 3.903 50 30 DHEARO Cc1cccc(C(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)n1 ZINC000032762726 524150209 /nfs/dbraw/zinc/15/02/09/524150209.db2.gz FNMQEOXGMQVEAP-OAHLLOKOSA-N 1 0 315.442 3.593 50 30 DHEARO CCO[C@@H](C)c1nc(CN(C)Cc2ccc(C#N)cc2)cs1 ZINC000071914904 563342160 /nfs/dbraw/zinc/34/21/60/563342160.db2.gz FSBJMCHMIAQFPY-ZDUSSCGKSA-N 1 0 315.442 3.744 50 30 DHEARO CC([NH2+]Nc1ccccc1)=C1C(C)=NC(=O)N[C@H]1c1ccccc1 ZINC000012416498 563369292 /nfs/dbraw/zinc/36/92/92/563369292.db2.gz STOVKOUBLDXNCF-GFHXCNCHSA-N 1 0 320.396 3.803 50 30 DHEARO CCOC(=O)c1[nH]c2ccc(F)cc2c1/[NH+]=C(\C)N(CC)CC ZINC000013116297 563378067 /nfs/dbraw/zinc/37/80/67/563378067.db2.gz JBQYSCXQNBZNOM-YBFXNURJSA-N 1 0 319.380 3.875 50 30 DHEARO C=CCc1ccc(OCCC[N@@H+]2CCC[C@H](C)C2)c(OC)c1 ZINC000002823358 563448894 /nfs/dbraw/zinc/44/88/94/563448894.db2.gz YIWVKPIIIXLBSB-INIZCTEOSA-N 1 0 303.446 3.925 50 30 DHEARO C[C@H](NC(NCCOc1ccccc1)=[NH+]C1CC1)c1ccccc1 ZINC000072271851 563514418 /nfs/dbraw/zinc/51/44/18/563514418.db2.gz OHBZOOMJEIYADN-INIZCTEOSA-N 1 0 323.440 3.524 50 30 DHEARO C[C@H]1CC[N@H+](C)C[C@H]1C#CC(O)(c1ccccc1)c1ccccc1 ZINC000245245179 563604802 /nfs/dbraw/zinc/60/48/02/563604802.db2.gz BFXRASMNEAQTBE-RBUKOAKNSA-N 1 0 319.448 3.514 50 30 DHEARO CC1(C)Cc2c(C#N)c(=S)[nH]c([NH+]3CCCCC3)c2CS1 ZINC000018115273 563650825 /nfs/dbraw/zinc/65/08/25/563650825.db2.gz IYNGDVIOZCQSSI-UHFFFAOYSA-N 1 0 319.499 3.800 50 30 DHEARO C[C@@H]1CCC[N@H+](Cc2ccccc2CNc2ccc(C#N)cn2)C1 ZINC000052244893 563786665 /nfs/dbraw/zinc/78/66/65/563786665.db2.gz NDJPKDPHKNZXDE-MRXNPFEDSA-N 1 0 320.440 3.797 50 30 DHEARO CC(C)[NH+](CC#CCNC(=O)Nc1ccc(Cl)cc1)C(C)C ZINC000075164513 563861344 /nfs/dbraw/zinc/86/13/44/563861344.db2.gz NBDWFAVTQXMYIM-UHFFFAOYSA-N 1 0 321.852 3.584 50 30 DHEARO CC(C)(C)c1cn2c(n1)[C@H](C[NH2+]CC(C)(C)CCC#N)CCC2 ZINC000089725135 563911083 /nfs/dbraw/zinc/91/10/83/563911083.db2.gz GRLIBRORVMXESG-HNNXBMFYSA-N 1 0 316.493 3.978 50 30 DHEARO CCOc1cc(C[NH+]2CCCC2)ccc1Oc1ccc(C#N)cn1 ZINC000067855843 563928253 /nfs/dbraw/zinc/92/82/53/563928253.db2.gz FEVZWUPXNHJAJD-UHFFFAOYSA-N 1 0 323.396 3.740 50 30 DHEARO C[C@H]([NH2+]Cc1ccc(C#N)c(F)c1)c1ccc(C(F)F)nc1 ZINC000595054163 1015800676 /nfs/dbraw/zinc/80/06/76/1015800676.db2.gz YHTGQIMEFGYSSC-JTQLQIEISA-N 1 0 305.303 3.881 50 30 DHEARO N#Cc1cc(C[NH2+]CC[C@@H](c2ccco2)c2ccc(F)cc2)c[nH]1 ZINC000952966264 1032672064 /nfs/dbraw/zinc/67/20/64/1032672064.db2.gz INIJTUDCGZMJHZ-GOSISDBHSA-N 1 0 323.371 3.930 50 30 DHEARO N#Cc1cccc(C(=O)Nc2ccccc2C[NH+]2CCCCC2)c1 ZINC000826789894 1020726282 /nfs/dbraw/zinc/72/62/82/1020726282.db2.gz RWUNVSKUBOKWBY-UHFFFAOYSA-N 1 0 319.408 3.796 50 30 DHEARO C=CCC[C@H](C[NH+]1CCCC1)Oc1ccc(-c2ccccc2)nn1 ZINC000067804580 190723008 /nfs/dbraw/zinc/72/30/08/190723008.db2.gz XYYFYJJGFPRXFD-GOSISDBHSA-N 1 0 323.440 3.953 50 30 DHEARO Cc1ccccc1-c1nc(C#N)c(NC[C@H](C)[NH+]2CCCCC2)o1 ZINC000072238486 191081406 /nfs/dbraw/zinc/08/14/06/191081406.db2.gz RNFYSCNOQHJPSJ-HNNXBMFYSA-N 1 0 324.428 3.808 50 30 DHEARO C[NH+](C)[C@@H](CNc1oc(C(C)(C)C)nc1C#N)c1ccsc1 ZINC000072238612 191081803 /nfs/dbraw/zinc/08/18/03/191081803.db2.gz KZHUNSJDNHHLPT-ZDUSSCGKSA-N 1 0 318.446 3.620 50 30 DHEARO C=CCC[C@H]([NH2+][C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccco1 ZINC000225633041 186284962 /nfs/dbraw/zinc/28/49/62/186284962.db2.gz HFAWPFKHUHUHME-CABCVRRESA-N 1 0 320.433 3.886 50 30 DHEARO CSC(SC)=C(C(=O)c1ccccc1)[n+]1ccccc1 ZINC000004178190 181082217 /nfs/dbraw/zinc/08/22/17/181082217.db2.gz LSJCURRLLWWEBA-UHFFFAOYSA-N 1 0 302.444 3.709 50 30 DHEARO c1ccc(C[NH+]2CCC(N=Nc3nc4ccccc4[nH]3)CC2)cc1 ZINC000005642561 181267368 /nfs/dbraw/zinc/26/73/68/181267368.db2.gz JEWUYAKHFRSEAI-UHFFFAOYSA-N 1 0 319.412 3.627 50 30 DHEARO C=CC[C@]1(CO)CCC[N@H+](Cc2cc(C3CCCCC3)no2)C1 ZINC000091416955 193053260 /nfs/dbraw/zinc/05/32/60/193053260.db2.gz WJWKHZJHBNARQS-IBGZPJMESA-N 1 0 318.461 3.873 50 30 DHEARO CC[NH+](CC)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)CC(C)C ZINC000024204666 182376488 /nfs/dbraw/zinc/37/64/88/182376488.db2.gz HCUDXBSGVWLHDP-INIZCTEOSA-N 1 0 318.421 3.635 50 30 DHEARO C[N@H+](CCC(=O)Nc1ccccc1C#N)[C@@H]1CCc2ccccc21 ZINC000058161024 184082092 /nfs/dbraw/zinc/08/20/92/184082092.db2.gz HDCQIWLPSURARE-LJQANCHMSA-N 1 0 319.408 3.506 50 30 DHEARO C[N@H+](CCC(=O)Nc1ccccc1C#N)[C@H]1CCc2ccccc21 ZINC000058161025 184082471 /nfs/dbraw/zinc/08/24/71/184082471.db2.gz HDCQIWLPSURARE-IBGZPJMESA-N 1 0 319.408 3.506 50 30 DHEARO CCCCCCC[NH2+][C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000059835343 184141623 /nfs/dbraw/zinc/14/16/23/184141623.db2.gz RQWUJXIMIZPFKG-HNNXBMFYSA-N 1 0 322.836 3.532 50 30 DHEARO C#CC[NH2+]Cc1cn(Cc2ccccc2)nc1-c1cccc(C)c1 ZINC000023805572 518288167 /nfs/dbraw/zinc/28/81/67/518288167.db2.gz BNCKCBTUTGECRP-UHFFFAOYSA-N 1 0 315.420 3.630 50 30 DHEARO C=CCc1cc(Cl)ccc1OCCC[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000020167631 519132313 /nfs/dbraw/zinc/13/23/13/519132313.db2.gz UALLEIYZPNUKFS-GJZGRUSLSA-N 1 0 323.864 3.947 50 30 DHEARO COc1cc(C)c([C@H](C)[NH2+]Cc2ccc(C#N)cc2)cc1OC ZINC000048712924 563700048 /nfs/dbraw/zinc/70/00/48/563700048.db2.gz YLNGWJNVLLKMDA-AWEZNQCLSA-N 1 0 310.397 3.735 50 30 DHEARO CC(C)c1ccc(NC(=O)C[n+]2ccc3ccccc3c2)cc1 ZINC000002544904 563847348 /nfs/dbraw/zinc/84/73/48/563847348.db2.gz MQLZZYMFMOSAED-UHFFFAOYSA-O 1 0 305.401 3.889 50 30 DHEARO C[N@@H+]1CCC[C@H](CNc2ccc(C#N)cn2)[C@@H]1c1cccs1 ZINC000076063486 563912156 /nfs/dbraw/zinc/91/21/56/563912156.db2.gz ZMYRGEHOIBWTSX-RHSMWYFYSA-N 1 0 312.442 3.510 50 30 DHEARO N#Cc1ccc(Oc2cccc(C[NH+]3CCCC3)c2Cl)nc1 ZINC000067885448 563928439 /nfs/dbraw/zinc/92/84/39/563928439.db2.gz VCEXJJCVMNMXIE-UHFFFAOYSA-N 1 0 313.788 3.995 50 30 DHEARO COCCCNC1=[NH+]CC(c2ccccc2)(c2ccccc2)CC1 ZINC000096027449 563935183 /nfs/dbraw/zinc/93/51/83/563935183.db2.gz LKYWHZJJXOYJSE-UHFFFAOYSA-N 1 0 322.452 3.791 50 30 DHEARO N#CCC[C@@H](C#N)CN1CCC[C@@H]1Cc1ccccc1Cl ZINC000066484163 563946556 /nfs/dbraw/zinc/94/65/56/563946556.db2.gz LZTUMJFRIOUXTJ-GOEBONIOSA-N 1 0 301.821 3.790 50 30 DHEARO N#Cc1ccc(C[NH2+][C@@H](c2ccc(F)cc2)[C@H]2CCCO2)cc1 ZINC000071837254 563958978 /nfs/dbraw/zinc/95/89/78/563958978.db2.gz MJHWMGYJLRWUOG-MOPGFXCFSA-N 1 0 310.372 3.707 50 30 DHEARO Cn1cc(C[N@@H+]2CCCC[C@H]2CCc2cccs2)cc1C#N ZINC000077537972 568421891 /nfs/dbraw/zinc/42/18/91/568421891.db2.gz UTPMMMGWOKKVKA-INIZCTEOSA-N 1 0 313.470 3.946 50 30 DHEARO N#Cc1cccc(C[N@H+]2CCC[C@@H](C(=O)Cc3ccccc3)C2)c1 ZINC000072129681 191044248 /nfs/dbraw/zinc/04/42/48/191044248.db2.gz UYYWEIQVCPMVIM-HXUWFJFHSA-N 1 0 318.420 3.582 50 30 DHEARO C=CCC[C@@H]([NH2+][C@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccco1 ZINC000225633139 186285797 /nfs/dbraw/zinc/28/57/97/186285797.db2.gz HFAWPFKHUHUHME-LSDHHAIUSA-N 1 0 320.433 3.886 50 30 DHEARO CC(C)Cc1nc(C#N)c(NC[C@@H](c2ccsc2)[NH+](C)C)o1 ZINC000072427577 191161563 /nfs/dbraw/zinc/16/15/63/191161563.db2.gz CYCAZIPAABXLKC-AWEZNQCLSA-N 1 0 318.446 3.521 50 30 DHEARO C[C@]1([N+](=O)Cc2ccc(Cl)cc2Cl)CCCCC1=O ZINC000001785767 180896346 /nfs/dbraw/zinc/89/63/46/180896346.db2.gz VRTIYPUTJQAPIF-DUPVFGOHSA-N 1 0 300.185 3.824 50 30 DHEARO C[C@@H]1CC[N@H+](C)C[C@@H]1C#CC(O)(c1ccccc1)c1ccccc1 ZINC000004828457 181158361 /nfs/dbraw/zinc/15/83/61/181158361.db2.gz BFXRASMNEAQTBE-MOPGFXCFSA-N 1 0 319.448 3.514 50 30 DHEARO Cc1sc[n+](CC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1C ZINC000005446073 181244395 /nfs/dbraw/zinc/24/43/95/181244395.db2.gz KNMOZUAZQOANPP-APHBMKBZSA-N 1 0 310.483 3.656 50 30 DHEARO Cc1ccc(-c2c[n+](CC(=O)c3cccs3)c3n2CCC3)cc1 ZINC000013786813 181896664 /nfs/dbraw/zinc/89/66/64/181896664.db2.gz QRNKKEZKABUBGA-UHFFFAOYSA-N 1 0 323.441 3.642 50 30 DHEARO CC(C)[C@H]([NH2+]Cc1cccc(C#N)c1)c1ccc2c(c1)OCCO2 ZINC000022817777 182335889 /nfs/dbraw/zinc/33/58/89/182335889.db2.gz AZOBEWOXHZRHLJ-FQEVSTJZSA-N 1 0 322.408 3.816 50 30 DHEARO C=CCCC[C@@H](C)[N@@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000095459861 335036567 /nfs/dbraw/zinc/03/65/67/335036567.db2.gz UJJUZCTXUSWPSP-GOSISDBHSA-N 1 0 311.473 3.811 50 30 DHEARO Cc1ccccc1[C@H](C)[NH2+][C@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000057335847 184033819 /nfs/dbraw/zinc/03/38/19/184033819.db2.gz JJCKNVJBIXNIMM-LSDHHAIUSA-N 1 0 307.397 3.545 50 30 DHEARO C[NH+](C)CCn1cnc(-c2ccccc2)c1-c1ccccc1C#N ZINC000065422495 184342050 /nfs/dbraw/zinc/34/20/50/184342050.db2.gz QJFJSFKFTTUREB-UHFFFAOYSA-N 1 0 316.408 3.650 50 30 DHEARO Cc1ccccc1C[C@H](C)[N@H+](C)CCCC1(C#N)CCOCC1 ZINC000252479678 257274742 /nfs/dbraw/zinc/27/47/42/257274742.db2.gz BJSVYYUDLZAUOQ-SFHVURJKSA-N 1 0 314.473 3.958 50 30 DHEARO C=CCc1cc(Cl)ccc1OCCOCC[NH2+][C@H](C)CC ZINC000002825117 519131458 /nfs/dbraw/zinc/13/14/58/519131458.db2.gz NTMDDOAKWDGYIA-CQSZACIVSA-N 1 0 311.853 3.852 50 30 DHEARO COc1cccc([C@@H]2C[C@H]3C(=O)C=C[C@@H]2N3Cc2ccccc2)c1 ZINC000036030379 563454655 /nfs/dbraw/zinc/45/46/55/563454655.db2.gz RSFVJJOVPVPUIC-UFYCRDLUSA-N 1 0 319.404 3.561 50 30 DHEARO C=C(C)C[N@H+](CC)C[C@@H](O)CO[C@H](C)c1ccc(Cl)cc1 ZINC000102395958 563659380 /nfs/dbraw/zinc/65/93/80/563659380.db2.gz QBPPQPAPTNEVPV-RHSMWYFYSA-N 1 0 311.853 3.677 50 30 DHEARO C[N@@H+]1CCC[C@@H](CNc2ccc(C#N)cn2)[C@H]1c1cccs1 ZINC000107060419 563682802 /nfs/dbraw/zinc/68/28/02/563682802.db2.gz ZMYRGEHOIBWTSX-YOEHRIQHSA-N 1 0 312.442 3.510 50 30 DHEARO Cc1nc(CC[NH+]2CCC(C#N)(c3ccccc3)CC2)cs1 ZINC000244828604 563779913 /nfs/dbraw/zinc/77/99/13/563779913.db2.gz TZFZHOAQYTZLLK-UHFFFAOYSA-N 1 0 311.454 3.551 50 30 DHEARO Cc1ccc2cc(C#N)c(SCC[NH+]3CCCCC3)nc2c1 ZINC000004125257 563811576 /nfs/dbraw/zinc/81/15/76/563811576.db2.gz ACFGBEYKOCTQGR-UHFFFAOYSA-N 1 0 311.454 3.993 50 30 DHEARO C[C@@H](C#CC(O)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1 ZINC000067319245 563825122 /nfs/dbraw/zinc/82/51/22/563825122.db2.gz JKFHVWLPAOEMOY-IBGZPJMESA-N 1 0 319.448 3.800 50 30 DHEARO C[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCCC1 ZINC000001297242 563841130 /nfs/dbraw/zinc/84/11/30/563841130.db2.gz OCXZYPDWFUZXHT-UHFFFAOYSA-N 1 0 320.456 3.556 50 30 DHEARO CC[NH+](CC)CCC#CC(O)(c1ccccc1)c1ccccc1 ZINC000002270361 563842513 /nfs/dbraw/zinc/84/25/13/563842513.db2.gz ZPUADGGJNKSSCD-UHFFFAOYSA-N 1 0 307.437 3.658 50 30 DHEARO CC[N@@+](C)(CC#C[C@](O)(c1ccccc1)C1CCCC1)C(C)C ZINC000239347230 563879968 /nfs/dbraw/zinc/87/99/68/563879968.db2.gz MMJITLAKONISGX-VXKWHMMOSA-N 1 0 314.493 3.943 50 30 DHEARO C[N@@H+]1CCC[C@@H](CNc2ccc(C#N)cn2)[C@@H]1c1cccs1 ZINC000076063490 563912107 /nfs/dbraw/zinc/91/21/07/563912107.db2.gz ZMYRGEHOIBWTSX-WMLDXEAASA-N 1 0 312.442 3.510 50 30 DHEARO C[C@@H]1CC[C@H](O)[C@H]([C@H]2CCCC[N@@H+]2Cc2ccc(C#N)cc2)C1 ZINC000242302297 563920501 /nfs/dbraw/zinc/92/05/01/563920501.db2.gz YREPJBDPCOHFDG-NMLACTOBSA-N 1 0 312.457 3.710 50 30 DHEARO C[NH+](C)[C@H](CNc1oc(C(C)(C)C)nc1C#N)c1cccs1 ZINC000027793401 563927960 /nfs/dbraw/zinc/92/79/60/563927960.db2.gz ACUPWHNSPWXVNO-GFCCVEGCSA-N 1 0 318.446 3.620 50 30 DHEARO N#Cc1cccc(Oc2ccc(C[NH+]3CCCC3)cc2Cl)n1 ZINC000067725212 563928199 /nfs/dbraw/zinc/92/81/99/563928199.db2.gz BIWGVWDSJFQKLE-UHFFFAOYSA-N 1 0 313.788 3.995 50 30 DHEARO Cc1c([C@@H](C)[NH2+]Cc2ccc(C#N)cc2)cnn1-c1ccccc1 ZINC000069896950 563955241 /nfs/dbraw/zinc/95/52/41/563955241.db2.gz SADVTJZYSUESJD-OAHLLOKOSA-N 1 0 316.408 3.903 50 30 DHEARO OCC#Cc1csc(C[N@@H+]2CCCCC[C@@H]2c2ccco2)c1 ZINC000828644627 1020839123 /nfs/dbraw/zinc/83/91/23/1020839123.db2.gz ODCUUVHOSIOWSG-QGZVFWFLSA-N 1 0 315.438 3.802 50 30 DHEARO C[C@@H](C(=NO)c1ccc(F)cc1)[N+](=O)C=CCc1ccccc1 ZINC000885976775 1025426739 /nfs/dbraw/zinc/42/67/39/1025426739.db2.gz GTKHLZQDCHZPPA-GUZPPAIZSA-N 1 0 312.344 3.687 50 30 DHEARO C[C@H]1C[C@H]([N@H+](C)CC2(CC#N)CC2)CCN1Cc1ccccc1 ZINC000585116811 1029773596 /nfs/dbraw/zinc/77/35/96/1029773596.db2.gz JGLOEBGKUFQRKB-PKOBYXMFSA-N 1 0 311.473 3.665 50 30 DHEARO CC(C)[C@@H]1CN(Cc2cccc(C#N)c2)CCC[N@@H+]1CC1CC1 ZINC000071748244 191020711 /nfs/dbraw/zinc/02/07/11/191020711.db2.gz NXMIELBRWDUIOM-FQEVSTJZSA-N 1 0 311.473 3.501 50 30 DHEARO C[C@H](c1ccccc1)[NH+]1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000072308160 191119010 /nfs/dbraw/zinc/11/90/10/191119010.db2.gz IFYTZIWMTSCQJQ-YLJYHZDGSA-N 1 0 305.425 3.630 50 30 DHEARO Cc1c(C[NH+]2CCC(Oc3cccc(C)c3)CC2)cc(C#N)n1C ZINC000072436633 191166519 /nfs/dbraw/zinc/16/65/19/191166519.db2.gz JDWFAQNQRPZYNT-UHFFFAOYSA-N 1 0 323.440 3.557 50 30 DHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@H](C)CC)[C@H]3C[C@@H]12 ZINC000004028651 181064287 /nfs/dbraw/zinc/06/42/87/181064287.db2.gz HAMJOCRXXCFPGB-CFIJBQEISA-N 1 0 305.462 3.689 50 30 biogenic DHEARO Cc1ccc(-c2csc(N=NC3CC[NH+](C)CC3)n2)cc1 ZINC000004537105 181121017 /nfs/dbraw/zinc/12/10/17/181121017.db2.gz NTMFJFGAVLHIBD-UHFFFAOYSA-N 1 0 300.431 3.612 50 30 DHEARO CCCCC(=O)C[n+]1c2ccccc2n(C)c1-c1ccccc1 ZINC000005501815 181250667 /nfs/dbraw/zinc/25/06/67/181250667.db2.gz UJJWECSKCQKAOW-UHFFFAOYSA-N 1 0 307.417 3.892 50 30 DHEARO CCc1[nH]c(C#N)cc1-c1ccc([C@H](C)[NH+]2CCOCC2)cc1 ZINC000426716169 257243598 /nfs/dbraw/zinc/24/35/98/257243598.db2.gz SHONFFASDMGFBV-AWEZNQCLSA-N 1 0 309.413 3.509 50 30 DHEARO C=CC[N@@H+](Cc1ccc(-c2nc(C)cc(=O)[nH]2)cc1)C1CCCC1 ZINC000023429211 518776231 /nfs/dbraw/zinc/77/62/31/518776231.db2.gz UYDYDOFGCAFJOI-UHFFFAOYSA-N 1 0 323.440 3.676 50 30 DHEARO C=CC[N@H+](Cc1ccc(F)cc1)Cc1cccc(OC)c1O ZINC000055393282 518781814 /nfs/dbraw/zinc/78/18/14/518781814.db2.gz NVIYTWUSCHNVKK-UHFFFAOYSA-N 1 0 301.361 3.728 50 30 DHEARO Cc1ccc(-c2cc[n+](CC(=O)c3ccc(F)cc3)cn2)c(C)c1 ZINC000002529503 563307894 /nfs/dbraw/zinc/30/78/94/563307894.db2.gz SWVHLTBTCPIVOI-UHFFFAOYSA-N 1 0 321.375 3.675 50 30 DHEARO CCCCn1c(N)[n+](CC(=O)c2ccc(C)cc2)c2ccccc21 ZINC000003121456 563321909 /nfs/dbraw/zinc/32/19/09/563321909.db2.gz DSWQSRHNYJSUQY-UHFFFAOYSA-O 1 0 322.432 3.502 50 30 DHEARO COc1ccc([C@H]2CCC[N@@H+]2Cc2cccc(C#N)c2)c(OC)c1 ZINC000015367027 563409692 /nfs/dbraw/zinc/40/96/92/563409692.db2.gz IGXJPVKCQLMKEJ-LJQANCHMSA-N 1 0 322.408 3.913 50 30 DHEARO C#CC1(OC[C@@H](O)C[NH2+]C(C)(C)CC(C)(C)C)CCCCC1 ZINC000012419888 563773795 /nfs/dbraw/zinc/77/37/95/563773795.db2.gz IQRXFLYISHRULP-INIZCTEOSA-N 1 0 309.494 3.504 50 30 DHEARO C=CCN(CC#Cc1ccccc1)Cc1ccc(NC(C)=O)cc1 ZINC000055120375 563815802 /nfs/dbraw/zinc/81/58/02/563815802.db2.gz HNUMDBXPYHXLIG-UHFFFAOYSA-N 1 0 318.420 3.685 50 30 DHEARO C=CCC1(CC=C)CCCC[N@H+]1Cc1cc(C#CCO)cs1 ZINC000055359876 563816608 /nfs/dbraw/zinc/81/66/08/563816608.db2.gz SGFRTYDDLFTMDN-UHFFFAOYSA-N 1 0 315.482 3.969 50 30 DHEARO C#CC[N+](C)(C)CC#CC[C@](O)(c1ccccc1)C1CCCCC1 ZINC000067192411 563825152 /nfs/dbraw/zinc/82/51/52/563825152.db2.gz YOYNVUNNZJXRNI-QFIPXVFZSA-N 1 0 324.488 3.558 50 30 DHEARO C[C@H](c1ccc(C#N)cc1)[N@@H+]1CCC[C@H](c2noc(C3CC3)n2)C1 ZINC000084651518 563829208 /nfs/dbraw/zinc/82/92/08/563829208.db2.gz UNIWKXYEIBSUPQ-DYVFJYSZSA-N 1 0 322.412 3.759 50 30 DHEARO CCCC1c2ccc(C)n2CC[N+]1=CC(=O)c1ccc(C)cc1 ZINC000001900153 563883030 /nfs/dbraw/zinc/88/30/30/563883030.db2.gz BQYKOOQVLYDHPG-UHFFFAOYSA-N 1 0 309.433 3.603 50 30 DHEARO C=C(C)C[NH+]1CCC(NC(=O)C[C@H]2C[C@@H](C)CC(C)(C)C2)CC1 ZINC000170621958 563908603 /nfs/dbraw/zinc/90/86/03/563908603.db2.gz FFNXZBDWQWGOMU-IAGOWNOFSA-N 1 0 320.521 3.996 50 30 DHEARO C[C@@H]1CCCC[N@@H+]1CCC(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000253405281 563924965 /nfs/dbraw/zinc/92/49/65/563924965.db2.gz JZBPYNCJXLLGOO-OAHLLOKOSA-N 1 0 313.445 3.691 50 30 DHEARO C=C(C)c1ccc(C(C)(C)NC(=O)NCC[NH+](CC)CC)cc1 ZINC000003232067 563943030 /nfs/dbraw/zinc/94/30/30/563943030.db2.gz SHKQLAWIYSSZHO-UHFFFAOYSA-N 1 0 317.477 3.596 50 30 DHEARO C#CCCC1(CCC(=O)Nc2ccc3c(c2)CC[C@H]3[NH+](C)C)N=N1 ZINC000952882254 1032667837 /nfs/dbraw/zinc/66/78/37/1032667837.db2.gz SQDMISCUJJKCNF-QGZVFWFLSA-N 1 0 324.428 3.530 50 30 DHEARO C#CCOc1ccc(C[NH2+][C@H](C)c2sc(C)nc2C)cc1 ZINC000113325934 1024055519 /nfs/dbraw/zinc/05/55/19/1024055519.db2.gz UNMGMMNKPZHJST-GFCCVEGCSA-N 1 0 300.427 3.623 50 30 DHEARO C[C@@H]1C[C@@H]([N@H+](C)CC2(CC#N)CC2)CCN1Cc1ccccc1 ZINC000585116810 1029774195 /nfs/dbraw/zinc/77/41/95/1029774195.db2.gz JGLOEBGKUFQRKB-MJGOQNOKSA-N 1 0 311.473 3.665 50 30 DHEARO CC(=O)C1(c2ccccc2)CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000072151945 191057495 /nfs/dbraw/zinc/05/74/95/191057495.db2.gz RUBGDSFUTVLUKZ-UHFFFAOYSA-N 1 0 318.420 3.681 50 30 DHEARO Cc1ccc(NC(=O)CC[NH2+][C@@H]2CCC[C@@H](C#N)C2)c(Cl)c1 ZINC000225576003 186279578 /nfs/dbraw/zinc/27/95/78/186279578.db2.gz XNSAPTBKDGFNKV-ZIAGYGMSSA-N 1 0 319.836 3.649 50 30 DHEARO COc1cccc([C@@H]2CCCC[N@@H+]2Cc2cc(C#N)n(C)c2C)c1 ZINC000072447844 191168369 /nfs/dbraw/zinc/16/83/69/191168369.db2.gz SDTDINVBOXERLN-FQEVSTJZSA-N 1 0 323.440 3.941 50 30 DHEARO Cc1ccc(-c2cc[n+](CC(=O)c3ccc(Cl)cc3)cn2)cc1 ZINC000005683879 181272361 /nfs/dbraw/zinc/27/23/61/181272361.db2.gz YBAINNGSZULUTG-UHFFFAOYSA-N 1 0 323.803 3.881 50 30 DHEARO CCOc1cc2c(cc1OCC)[C@H](c1ccc(C#N)cc1)[NH2+]CC2 ZINC000019848566 182156315 /nfs/dbraw/zinc/15/63/15/182156315.db2.gz KRCUAJDZUQDXRN-FQEVSTJZSA-N 1 0 322.408 3.591 50 30 DHEARO Cc1cc(C)c(C#N)c(NCc2ccccc2C[NH+]2CCCC2)n1 ZINC000024972826 182397170 /nfs/dbraw/zinc/39/71/70/182397170.db2.gz AHDFPLKIEAICKP-UHFFFAOYSA-N 1 0 320.440 3.778 50 30 DHEARO COc1nccc(-c2cccc([C@H](C)[NH+]3CCCC3)c2)c1C#N ZINC000065508908 184357408 /nfs/dbraw/zinc/35/74/08/184357408.db2.gz RPDPSHMCGCPAHP-AWEZNQCLSA-N 1 0 307.397 3.786 50 30 DHEARO Cc1ccc(F)c(NC(=O)C2CC[NH+]([C@@H]3CCSC3)CC2)c1 ZINC000328592664 257265259 /nfs/dbraw/zinc/26/52/59/257265259.db2.gz YHHLVQOUODPPAU-CQSZACIVSA-N 1 0 322.449 3.940 50 30 DHEARO C=C(C)CN(CC)C(=O)C1CC[NH+](CC2CCCCC2)CC1 ZINC000000236138 518592240 /nfs/dbraw/zinc/59/22/40/518592240.db2.gz YFGDOPINFLOLBC-UHFFFAOYSA-N 1 0 306.494 3.703 50 30 DHEARO N#CCc1ccc(NC2CC[NH+](CCC(F)(F)F)CC2)cc1 ZINC000097376928 563339438 /nfs/dbraw/zinc/33/94/38/563339438.db2.gz HZPOSDYJGHQVIU-UHFFFAOYSA-N 1 0 311.351 3.581 50 30 DHEARO Cc1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1 ZINC000013768544 563388753 /nfs/dbraw/zinc/38/87/53/563388753.db2.gz CBDJWNWYCNYXAC-UHFFFAOYSA-N 1 0 317.412 3.580 50 30 DHEARO C=C(C)C[N@@H+](C)Cc1cccc(C(=O)Nc2ccc(C#N)cc2)c1 ZINC000067847321 563458226 /nfs/dbraw/zinc/45/82/26/563458226.db2.gz DOGDEXOQDISJLI-UHFFFAOYSA-N 1 0 319.408 3.818 50 30 DHEARO COC(=O)c1scc(-c2cccc(F)c2)c1/[NH+]=C/N(C)C ZINC000100025601 563545111 /nfs/dbraw/zinc/54/51/11/563545111.db2.gz MQBJCGLLSFMDNR-RQZCQDPDSA-N 1 0 306.362 3.562 50 30 DHEARO c1ccc(C(ON=C2C[NH+]3CCC2CC3)c2ccccc2)cc1 ZINC000252625046 563919316 /nfs/dbraw/zinc/91/93/16/563919316.db2.gz QBQZCWNJZPUFGJ-UHFFFAOYSA-N 1 0 306.409 3.874 50 30 DHEARO C[C@H]1CCCC[N@@H+]1CCC(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000253405275 563925053 /nfs/dbraw/zinc/92/50/53/563925053.db2.gz JZBPYNCJXLLGOO-HNNXBMFYSA-N 1 0 313.445 3.691 50 30 DHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCCCC4)[C@H]3C[C@H]12 ZINC000012894616 563929190 /nfs/dbraw/zinc/92/91/90/563929190.db2.gz CVMLXNCFHILZJB-KWXDATOUSA-N 1 0 317.473 3.787 50 30 biogenic DHEARO C=C(Cl)COc1nc2cc(SC)ccc2cc1C[NH2+]C ZINC000011912373 1019500901 /nfs/dbraw/zinc/50/09/01/1019500901.db2.gz OQLIFMCYMMCCHY-UHFFFAOYSA-N 1 0 308.834 3.807 50 30 DHEARO CCCn1c(C)cnc1C[C@@H]1CC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000575545611 1020974088 /nfs/dbraw/zinc/97/40/88/1020974088.db2.gz IPKJYPIRNUXHNH-IBGZPJMESA-N 1 0 322.456 3.538 50 30 DHEARO N#C[C@@H]1CC[C@@H]([NH+]2CC(Cc3cccc(Br)c3)C2)C1 ZINC000888095901 1024690041 /nfs/dbraw/zinc/69/00/41/1024690041.db2.gz DXBSMSXNZWGCBY-CZUORRHYSA-N 1 0 319.246 3.616 50 30 DHEARO O=C1CCCC(=O)C1[C@@H]1[NH2+]CCc2c3cc(Cl)ccc3[nH]c21 ZINC000095481166 185373797 /nfs/dbraw/zinc/37/37/97/185373797.db2.gz QEGWPTYYFDHMPY-KRWDZBQOSA-N 1 0 316.788 3.573 50 30 biogenic DHEARO CSCc1cc(F)ccc1C[NH2+]Cc1ccc(C#N)cc1 ZINC000088751756 185264037 /nfs/dbraw/zinc/26/40/37/185264037.db2.gz AAMQDYSALPRKPF-UHFFFAOYSA-N 1 0 300.402 3.850 50 30 DHEARO C[n+]1ccc(/C=C\C(=O)c2ccc3cccc4c3c2CC4)cc1 ZINC000033470416 190661372 /nfs/dbraw/zinc/66/13/72/190661372.db2.gz JWTFSIXCGRNKSC-YHYXMXQVSA-N 1 0 300.381 3.659 50 30 DHEARO C=CCc1cc(-c2nccn2C2CC[NH+](C)CC2)ccc1OC ZINC000071759503 191025458 /nfs/dbraw/zinc/02/54/58/191025458.db2.gz LTVGHTRJWCBOSP-UHFFFAOYSA-N 1 0 311.429 3.554 50 30 DHEARO C=CCc1ccccc1OC[C@H](O)C[NH2+]C(C)(C)CC(C)(C)C ZINC000002451887 180924042 /nfs/dbraw/zinc/92/40/42/180924042.db2.gz LDLHSWWZEPQHFP-QGZVFWFLSA-N 1 0 319.489 3.959 50 30 DHEARO C[NH+](C)CC#C[C@]1(C)CC[C@@H]2[C@H](O1)c1ccccc1OC2(C)C ZINC000004027783 181064579 /nfs/dbraw/zinc/06/45/79/181064579.db2.gz ABLWHYNYPHIZFJ-YVWKXTFCSA-N 1 0 313.441 3.649 50 30 biogenic DHEARO O=C(C[N+]1(CC#Cc2ccccc2)CCCCC1)c1ccccc1 ZINC000004349182 181100997 /nfs/dbraw/zinc/10/09/97/181100997.db2.gz CHJPQWSSICELNA-UHFFFAOYSA-N 1 0 318.440 3.922 50 30 DHEARO O=C(C[n+]1cccc2ccc3cccnc3c21)c1ccc(F)cc1 ZINC000005571872 181258311 /nfs/dbraw/zinc/25/83/11/181258311.db2.gz BCQWVSKVWCFBBW-UHFFFAOYSA-N 1 0 317.343 3.698 50 30 DHEARO O=[N+]([O-])c1ccc([C@@H]2C[NH+]=C(NC3CCCCC3)S2)cc1 ZINC000006590335 181358725 /nfs/dbraw/zinc/35/87/25/181358725.db2.gz TZSLSWFQSQBGNH-AWEZNQCLSA-N 1 0 305.403 3.661 50 30 DHEARO C[NH+](C)[C@H](CNc1oc(-c2ccccc2)nc1C#N)c1ccco1 ZINC000027562403 182478400 /nfs/dbraw/zinc/47/84/00/182478400.db2.gz CAMYXVCOGJGCTO-OAHLLOKOSA-N 1 0 322.368 3.521 50 30 DHEARO Cc1cc(-n2nc(C(C)C)nc2-c2cc(F)cc(C#N)c2)cc[nH+]1 ZINC000065457673 184348154 /nfs/dbraw/zinc/34/81/54/184348154.db2.gz FTKPVIDFFCOBDC-UHFFFAOYSA-N 1 0 321.359 3.772 50 30 DHEARO C=C(C)COc1ccccc1C[NH2+]CCNc1ncccc1C ZINC000055371385 518621140 /nfs/dbraw/zinc/62/11/40/518621140.db2.gz DFBLPJJYWLNIFN-UHFFFAOYSA-N 1 0 311.429 3.547 50 30 DHEARO C=CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1cccc(F)c1 ZINC000036104268 518718476 /nfs/dbraw/zinc/71/84/76/518718476.db2.gz KHDBPAFIVKHNKQ-QGZVFWFLSA-N 1 0 303.377 3.748 50 30 DHEARO C=CCOc1ccccc1OCCCC[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000020653532 519072242 /nfs/dbraw/zinc/07/22/42/519072242.db2.gz XNCYFUOYDVEMBK-IRXDYDNUSA-N 1 0 319.445 3.520 50 30 DHEARO C=CCc1cc(C[NH2+]Cc2cccnc2)cc(OC)c1OCC ZINC000013731173 519131812 /nfs/dbraw/zinc/13/18/12/519131812.db2.gz NQEIDRCTOFYISS-UHFFFAOYSA-N 1 0 312.413 3.507 50 30 DHEARO C=CCc1ccc(OCC[NH+]2C[C@@H](C)C[C@H](C)C2)c(OC)c1 ZINC000004907633 519136989 /nfs/dbraw/zinc/13/69/89/519136989.db2.gz XPDVCAMNVZDWBY-HOTGVXAUSA-N 1 0 303.446 3.780 50 30 DHEARO C=CCc1ccccc1OCCCC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000016247538 519143630 /nfs/dbraw/zinc/14/36/30/519143630.db2.gz HAXWKPMSXNFRIR-CALCHBBNSA-N 1 0 303.446 3.683 50 30 DHEARO Cc1ccc(C(=[NH2+])NOC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000004682063 525941967 /nfs/dbraw/zinc/94/19/67/525941967.db2.gz FBIKPWPXFXCWEY-UHFFFAOYSA-N 1 0 310.397 3.770 50 30 DHEARO N#CCSc1ccccc1NC(=O)C[NH+]1CCCCCCC1 ZINC000006942415 526477079 /nfs/dbraw/zinc/47/70/79/526477079.db2.gz GANZMHPTRQTAKL-UHFFFAOYSA-N 1 0 317.458 3.507 50 30 DHEARO C[C@H](NC(NCCc1cccs1)=[NH+]C1CC1)c1ccccc1 ZINC000072271855 563428069 /nfs/dbraw/zinc/42/80/69/563428069.db2.gz SCPACKJQRCLWIR-AWEZNQCLSA-N 1 0 313.470 3.749 50 30 DHEARO c1ccc(C2(CNC(NC3CCCCC3)=[NH+]C3CC3)CC2)cc1 ZINC000072271900 563428792 /nfs/dbraw/zinc/42/87/92/563428792.db2.gz QKFMANTWISAZPG-UHFFFAOYSA-N 1 0 311.473 3.749 50 30 DHEARO CC[C@H]1CCC[N@H+](Cc2nnc(-c3cccc(C#N)c3)o2)CC1 ZINC000096441441 563482384 /nfs/dbraw/zinc/48/23/84/563482384.db2.gz BGAZWARFYIUYBI-AWEZNQCLSA-N 1 0 310.401 3.620 50 30 DHEARO N#CC1(c2nc(-c3cccc(C[NH+]4CCCCC4)c3)no2)CCC1 ZINC000096449314 563482897 /nfs/dbraw/zinc/48/28/97/563482897.db2.gz VWIULQZEIVKHFX-UHFFFAOYSA-N 1 0 322.412 3.668 50 30 DHEARO CCCCCCC[NH2+][C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000100095847 563545857 /nfs/dbraw/zinc/54/58/57/563545857.db2.gz RQWUJXIMIZPFKG-OAHLLOKOSA-N 1 0 322.836 3.532 50 30 DHEARO Cc1nc2cc(/N=C/c3nc4ccccc4n3C)ccc2n1C ZINC000000239210 563580537 /nfs/dbraw/zinc/58/05/37/563580537.db2.gz DLHSJXWVQVVTPH-YBFXNURJSA-N 1 0 303.369 3.519 50 30 DHEARO Cc1ccc(NC(=O)CC[NH2+][C@H]2CCC[C@@H](C#N)C2)c(Cl)c1 ZINC000225575943 563759374 /nfs/dbraw/zinc/75/93/74/563759374.db2.gz XNSAPTBKDGFNKV-KGLIPLIRSA-N 1 0 319.836 3.649 50 30 DHEARO C[C@@]1([N+](=O)Cc2ccc(Cl)cc2Cl)CCCCC1=O ZINC000001785764 563878795 /nfs/dbraw/zinc/87/87/95/563878795.db2.gz VRTIYPUTJQAPIF-KDVQLTRESA-N 1 0 300.185 3.824 50 30 DHEARO C=CC[N@@H+]1C[C@H](C(=O)NCc2ccco2)CC[C@@H]1c1ccccc1 ZINC000037546226 563918702 /nfs/dbraw/zinc/91/87/02/563918702.db2.gz SLGBYDNJWAHMBK-IEBWSBKVSA-N 1 0 324.424 3.535 50 30 DHEARO CCOc1cc(C[NH+]2CCCC2)ccc1Oc1cc(C#N)ccn1 ZINC000067879648 563928461 /nfs/dbraw/zinc/92/84/61/563928461.db2.gz KGTGWDQBRBMHCM-UHFFFAOYSA-N 1 0 323.396 3.740 50 30 DHEARO COc1ccc(OC)c([C@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2)c1 ZINC000012987158 563929034 /nfs/dbraw/zinc/92/90/34/563929034.db2.gz SLKOWEBZLCCQTD-LJQANCHMSA-N 1 0 322.408 3.913 50 30 DHEARO N#Cc1ccc(C(=O)c2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000002514498 563929707 /nfs/dbraw/zinc/92/97/07/563929707.db2.gz FCWDJLRBGRHMGB-UHFFFAOYSA-N 1 0 304.393 3.775 50 30 DHEARO CC(C)n1ccnc1[C@H]1CCC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000095362913 563931106 /nfs/dbraw/zinc/93/11/06/563931106.db2.gz YNVSAWHDCNIGIP-SFHVURJKSA-N 1 0 308.429 3.715 50 30 DHEARO C=CCC[C@@H](C)[NH+]1CCN(c2ccc(C(C)=O)cc2F)CC1 ZINC000095983933 563933826 /nfs/dbraw/zinc/93/38/26/563933826.db2.gz PLUDQUCRNNUQJR-CQSZACIVSA-N 1 0 304.409 3.505 50 30 DHEARO Cc1ccccc1COC1CC[NH+](Cc2ccc(C#N)o2)CC1 ZINC000095999336 563934702 /nfs/dbraw/zinc/93/47/02/563934702.db2.gz FMMYPWRKVXSAJH-UHFFFAOYSA-N 1 0 310.397 3.641 50 30 DHEARO C=C(C)C[NH+]1CCN(Cc2ccc(OCCC)c(Cl)c2)CC1 ZINC000952977532 1032679100 /nfs/dbraw/zinc/67/91/00/1032679100.db2.gz BINFZWOYMPCWNT-UHFFFAOYSA-N 1 0 322.880 3.823 50 30 DHEARO Cc1c(C[NH2+][C@H](CC(C)(C)C)c2cccnc2)cc(C#N)n1C ZINC000952981794 1032682240 /nfs/dbraw/zinc/68/22/40/1032682240.db2.gz KNIACTGQHQJEDR-GOSISDBHSA-N 1 0 310.445 3.867 50 30 DHEARO Cc1c(C[NH2+][C@@H](CC(C)(C)C)c2cccnc2)cc(C#N)n1C ZINC000952981798 1032683015 /nfs/dbraw/zinc/68/30/15/1032683015.db2.gz KNIACTGQHQJEDR-SFHVURJKSA-N 1 0 310.445 3.867 50 30 DHEARO N#Cc1ccccc1C[N@@H+]1CCC[C@H](c2nccn2CC2CC2)C1 ZINC000082107050 192356656 /nfs/dbraw/zinc/35/66/56/192356656.db2.gz YHIUZUYLPYSXJD-IBGZPJMESA-N 1 0 320.440 3.544 50 30 DHEARO N#Cc1cccc(C(=O)c2ccccc2C[NH+]2CCCCC2)c1 ZINC000002515495 180929879 /nfs/dbraw/zinc/92/98/79/180929879.db2.gz APQBTBPUQDUJIH-UHFFFAOYSA-N 1 0 304.393 3.775 50 30 DHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+](CC)CC)[C@H]3C[C@@H]12 ZINC000004029473 181064442 /nfs/dbraw/zinc/06/44/42/181064442.db2.gz OBAKKTVMRMEPTM-OGJJZOIMSA-N 1 0 305.462 3.642 50 30 biogenic DHEARO O=C(C[n+]1ccc(-c2ccncc2)cc1)c1ccc(Cl)cc1 ZINC000006276546 181325899 /nfs/dbraw/zinc/32/58/99/181325899.db2.gz MYOQHYSGJOKJOX-UHFFFAOYSA-N 1 0 309.776 3.572 50 30 DHEARO CCCCn1ccnc1C1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC000091737523 193099444 /nfs/dbraw/zinc/09/94/44/193099444.db2.gz KVMDABWXEPPVJU-UHFFFAOYSA-N 1 0 322.456 3.934 50 30 DHEARO C=C(C)C[N@@H+](C)Cc1ccc(C(=O)Nc2ncccc2C)cc1 ZINC000065434792 184344650 /nfs/dbraw/zinc/34/46/50/184344650.db2.gz PKRKNBXHXOFGBC-UHFFFAOYSA-N 1 0 309.413 3.650 50 30 DHEARO N#Cc1ccc(C[NH2+][C@@H](c2ccc3c(c2)OCCO3)C2CC2)cc1 ZINC000065552656 184365167 /nfs/dbraw/zinc/36/51/67/184365167.db2.gz QYPLAJKXKWNYOW-HXUWFJFHSA-N 1 0 320.392 3.570 50 30 DHEARO CC(C)[N@H+](CCCCCCNC(=O)OC(C)(C)C)CC(N)=O ZINC000328596074 257264774 /nfs/dbraw/zinc/26/47/74/257264774.db2.gz QUQBWIFTDYDIMF-UHFFFAOYSA-N 1 0 315.458 3.522 50 30 DHEARO CC[C@@H](C)NC(=[NH2+])NCCC(c1ccccc1)c1ccccc1 ZINC000058356448 521898744 /nfs/dbraw/zinc/89/87/44/521898744.db2.gz KSKGCAIAZMPPNW-MRXNPFEDSA-N 1 0 309.457 3.911 50 30 DHEARO O=[N+](Cc1ccc(Cl)cc1Cl)[C@H]1CCCCC1=NO ZINC000013810470 563389297 /nfs/dbraw/zinc/38/92/97/563389297.db2.gz MODWJFHNSUOPKS-QXNXZJKASA-N 1 0 301.173 3.695 50 30 DHEARO O=[N+](Cc1ccc(Cl)cc1Cl)[C@@H]1CCCCC1=NO ZINC000013810471 563389308 /nfs/dbraw/zinc/38/93/08/563389308.db2.gz MODWJFHNSUOPKS-VYUFIISASA-N 1 0 301.173 3.695 50 30 DHEARO C[N@@H+]1CCC[C@H](CNc2ccc(C#N)cn2)[C@H]1c1cccs1 ZINC000107060423 563682870 /nfs/dbraw/zinc/68/28/70/563682870.db2.gz ZMYRGEHOIBWTSX-PBHICJAKSA-N 1 0 312.442 3.510 50 30 DHEARO C[C@@H]1CC[N@H+](C)C[C@H]1C#CC(O)(c1ccccc1)c1ccccc1 ZINC000001294762 563810742 /nfs/dbraw/zinc/81/07/42/563810742.db2.gz BFXRASMNEAQTBE-RTBURBONSA-N 1 0 319.448 3.514 50 30 DHEARO CN(C)[C@@H](C[NH2+]Cc1cccc(C#N)c1)c1ccccc1Cl ZINC000053096464 563821177 /nfs/dbraw/zinc/82/11/77/563821177.db2.gz LRUBQISMLSWKHK-SFHVURJKSA-N 1 0 313.832 3.604 50 30 DHEARO C#CC[N+](C)(C)CC#CC[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000067192409 563824856 /nfs/dbraw/zinc/82/48/56/563824856.db2.gz YOYNVUNNZJXRNI-JOCHJYFZSA-N 1 0 324.488 3.558 50 30 DHEARO C=C(C)C[N@H+](CC)C[C@@H](O)CO[C@@H](C)c1ccc(Cl)cc1 ZINC000006939083 563900094 /nfs/dbraw/zinc/90/00/94/563900094.db2.gz QBPPQPAPTNEVPV-WMLDXEAASA-N 1 0 311.853 3.677 50 30 DHEARO C=CCC[C@@H]([NH2+]C[C@H]1CCN(CC(F)(F)F)C1)c1ccco1 ZINC000170615979 563908429 /nfs/dbraw/zinc/90/84/29/563908429.db2.gz WWYMIFUJPNLSQH-ZIAGYGMSSA-N 1 0 316.367 3.761 50 30 DHEARO C=CC[C@H]1[N@@H+](Cc2nnc3n2CCCCC3)CCCC1(C)C ZINC000252485764 563915943 /nfs/dbraw/zinc/91/59/43/563915943.db2.gz HDGWWWZICUVYSO-OAHLLOKOSA-N 1 0 302.466 3.571 50 30 DHEARO CCOc1cc(C[NH+]2CCCC2)ccc1Oc1ncccc1C#N ZINC000067758947 563928183 /nfs/dbraw/zinc/92/81/83/563928183.db2.gz PZAOCVVNWCCCSW-UHFFFAOYSA-N 1 0 323.396 3.740 50 30 DHEARO N#Cc1cccc(C[NH2+][C@H](c2ccc(F)cc2)[C@H]2CCCO2)c1 ZINC000071837259 563959156 /nfs/dbraw/zinc/95/91/56/563959156.db2.gz XTAJINUGUBDCOV-RTBURBONSA-N 1 0 310.372 3.707 50 30 DHEARO N#Cc1cccc(C[NH2+]CC2(c3ccc(F)cc3)CCOCC2)c1 ZINC000071825354 568419768 /nfs/dbraw/zinc/41/97/68/568419768.db2.gz UDDTXOIHWFUPMD-UHFFFAOYSA-N 1 0 324.399 3.535 50 30 DHEARO C[C@@H]1C[C@H]([N@H+](C)CC2(CC#N)CC2)CCN1Cc1ccccc1 ZINC000585116809 1029774302 /nfs/dbraw/zinc/77/43/02/1029774302.db2.gz JGLOEBGKUFQRKB-IEBWSBKVSA-N 1 0 311.473 3.665 50 30 DHEARO Cc1cc(C)n(-c2ccccc2C[NH2+]Cc2cccc(C#N)c2)n1 ZINC000152286845 1041162765 /nfs/dbraw/zinc/16/27/65/1041162765.db2.gz OFYWJLJTLPLQRM-UHFFFAOYSA-N 1 0 316.408 3.651 50 30 DHEARO Cn1cc(C[N@@H+]2CCCC[C@H]2CCc2cccc(O)c2)cc1C#N ZINC000072119551 191038928 /nfs/dbraw/zinc/03/89/28/191038928.db2.gz QIFRQQUWCQXCBF-SFHVURJKSA-N 1 0 323.440 3.590 50 30 DHEARO N#Cc1cccc(C[N@H+]2CCC[C@H](C(=O)Cc3ccccc3)C2)c1 ZINC000072129682 191045208 /nfs/dbraw/zinc/04/52/08/191045208.db2.gz UYYWEIQVCPMVIM-FQEVSTJZSA-N 1 0 318.420 3.582 50 30 DHEARO CCCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccccc1 ZINC000003667102 181044476 /nfs/dbraw/zinc/04/44/76/181044476.db2.gz HHVNFMJRWCPFHS-IIMQCXAKSA-N 1 0 322.499 3.854 50 30 DHEARO C=CCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccc(C)cc1 ZINC000004785501 181152046 /nfs/dbraw/zinc/15/20/46/181152046.db2.gz IEDASMHLAQKQFS-DZBQEORWSA-N 1 0 320.483 3.549 50 30 DHEARO O[C@](C#CC[NH+]1CCCCCC1)(c1ccccc1)C1CCCC1 ZINC000004819807 181156626 /nfs/dbraw/zinc/15/66/26/181156626.db2.gz UGXGHBWOZDIBTC-OAQYLSRUSA-N 1 0 311.469 3.944 50 30 DHEARO C[N@@H+]1CCc2[nH]c(=S)c(C#N)c(-c3ccc(Cl)cc3)c2C1 ZINC000006857593 181398273 /nfs/dbraw/zinc/39/82/73/181398273.db2.gz VEALREUGNWFHGV-UHFFFAOYSA-N 1 0 315.829 3.550 50 30 DHEARO C=CC[C@]1(CO)CCC[N@@H+](CCOc2ccc(C)cc2Cl)C1 ZINC000091754965 193102207 /nfs/dbraw/zinc/10/22/07/193102207.db2.gz NZBZTTUGSDPSEX-SFHVURJKSA-N 1 0 323.864 3.678 50 30 DHEARO CCCCc1n(C)c2ccccc2[n+]1CC(=O)c1ccccc1 ZINC000017271486 182080838 /nfs/dbraw/zinc/08/08/38/182080838.db2.gz NKMXECOFTMWDBU-UHFFFAOYSA-N 1 0 307.417 3.691 50 30 DHEARO CCOC(=O)c1[nH]c2ccccc2c1/[NH+]=C(\C)N(CC)CC ZINC000018100278 182093188 /nfs/dbraw/zinc/09/31/88/182093188.db2.gz GJFXIROATHZJEC-LDADJPATSA-N 1 0 301.390 3.736 50 30 DHEARO C=C(C)C[N@@H+](C)Cc1ccc(C(=O)Nc2cc(C)ns2)cc1 ZINC000065468897 184350528 /nfs/dbraw/zinc/35/05/28/184350528.db2.gz YDYXWCXKWSTASW-UHFFFAOYSA-N 1 0 315.442 3.712 50 30 DHEARO C[C@@H]([NH2+]C[C@H]1CCOC1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000328587280 533434544 /nfs/dbraw/zinc/43/45/44/533434544.db2.gz VCUIXGXVHYDHDE-NVXWUHKLSA-N 1 0 306.409 3.912 50 30 DHEARO CN=C(Nc1cc(C)nn1-c1ccccc1)c1ccc(F)cc1 ZINC000012504786 563370572 /nfs/dbraw/zinc/37/05/72/563370572.db2.gz SHDACFGLZIXQGZ-UHFFFAOYSA-N 1 0 308.360 3.618 50 30 DHEARO C[C@@H](NC(NCCOc1ccccc1)=[NH+]C1CC1)c1ccccc1 ZINC000072271852 563428174 /nfs/dbraw/zinc/42/81/74/563428174.db2.gz OHBZOOMJEIYADN-MRXNPFEDSA-N 1 0 323.440 3.524 50 30 DHEARO CC[C@@H]1CCC[N@H+](Cc2nnc(-c3cccc(C#N)c3)o2)CC1 ZINC000096441440 563482453 /nfs/dbraw/zinc/48/24/53/563482453.db2.gz BGAZWARFYIUYBI-CQSZACIVSA-N 1 0 310.401 3.620 50 30 DHEARO O[C@@]1(C#Cc2ccccc2)CCCC[C@@H]1[NH2+]Cc1ccccc1 ZINC000217353538 563724696 /nfs/dbraw/zinc/72/46/96/563724696.db2.gz RPLFNJRZTWWRMD-LEWJYISDSA-N 1 0 305.421 3.502 50 30 DHEARO CCC1([C@@](O)(C#CC[NH+]2CCCC2)c2ccccc2)CCCC1 ZINC000002991872 563746444 /nfs/dbraw/zinc/74/64/44/563746444.db2.gz FANYSDJWMLAFLC-OAQYLSRUSA-N 1 0 311.469 3.944 50 30 DHEARO O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc(F)cc1 ZINC000003136978 563775584 /nfs/dbraw/zinc/77/55/84/563775584.db2.gz ADZOHCMIVAJSGC-UHFFFAOYSA-N 1 0 306.360 3.587 50 30 DHEARO C[N@H+](CCOc1ccc(C#N)cc1)[C@@H]1CCCc2ccccc21 ZINC000015291613 563803775 /nfs/dbraw/zinc/80/37/75/563803775.db2.gz RQZKCZPPPBICKU-HXUWFJFHSA-N 1 0 306.409 3.946 50 30 DHEARO COc1ccc([C@@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2)c(OC)c1 ZINC000012814839 563836752 /nfs/dbraw/zinc/83/67/52/563836752.db2.gz PEJJTGQVDQUQGC-IBGZPJMESA-N 1 0 322.408 3.913 50 30 DHEARO OC1(C#CCN2CCCC[C@H]2c2cccnc2)CCCCCC1 ZINC000055142305 563927497 /nfs/dbraw/zinc/92/74/97/563927497.db2.gz QIUQYYZJIZDBNU-IBGZPJMESA-N 1 0 312.457 3.697 50 30 biogenic,in-vitro DHEARO CC[C@H]1C[N@H+](Cc2ccc(-c3ccccc3C#N)o2)CC[C@@]1(C)O ZINC000067803487 563928179 /nfs/dbraw/zinc/92/81/79/563928179.db2.gz MZROBQBTYYAXSL-OXJNMPFZSA-N 1 0 324.424 3.801 50 30 DHEARO N#Cc1ccccc1C(=O)c1ccccc1C[NH+]1CCCCC1 ZINC000002515494 563929753 /nfs/dbraw/zinc/92/97/53/563929753.db2.gz NDZSBSCDSVOSLO-UHFFFAOYSA-N 1 0 304.393 3.775 50 30 DHEARO N#Cc1cccc(C(=O)c2cccc(C[NH+]3CCCCC3)c2)c1 ZINC000002514998 563931334 /nfs/dbraw/zinc/93/13/34/563931334.db2.gz YASZOAHYSRXXNL-UHFFFAOYSA-N 1 0 304.393 3.775 50 30 DHEARO C[C@@]1(C#N)CCCN(Cc2ccc(C[NH+]3CCCCC3)s2)C1 ZINC000670455478 563944691 /nfs/dbraw/zinc/94/46/91/563944691.db2.gz BRVVOTRLIRNLFV-SFHVURJKSA-N 1 0 317.502 3.860 50 30 DHEARO CC(C)[C@H]1CN(Cc2cccc(C#N)c2)CCC[N@@H+]1CC1CC1 ZINC000071748245 191021363 /nfs/dbraw/zinc/02/13/63/191021363.db2.gz NXMIELBRWDUIOM-HXUWFJFHSA-N 1 0 311.473 3.501 50 30 DHEARO O=[N+]([O-])c1ccc([C@H]2C[NH+]=C(NC3CCCCC3)S2)cc1 ZINC000006590336 181358454 /nfs/dbraw/zinc/35/84/54/181358454.db2.gz TZSLSWFQSQBGNH-CQSZACIVSA-N 1 0 305.403 3.661 50 30 DHEARO CCCC[N@@H+]1CCCC[C@@H]1CNc1ccc([N+](=O)[O-])cc1C#N ZINC000058147565 184080790 /nfs/dbraw/zinc/08/07/90/184080790.db2.gz DZZPBGZQSXAIKU-MRXNPFEDSA-N 1 0 316.405 3.533 50 30 DHEARO C#CCOc1ccc(C[NH2+][C@@H](C)c2sc(C)nc2C)cc1 ZINC000113325935 336400637 /nfs/dbraw/zinc/40/06/37/336400637.db2.gz UNMGMMNKPZHJST-LBPRGKRZSA-N 1 0 300.427 3.623 50 30 DHEARO C=C(C)COc1cccc(C[NH2+]Cc2cncn2CC(C)C)c1 ZINC000055244610 518618846 /nfs/dbraw/zinc/61/88/46/518618846.db2.gz RIUJVDPUUIZPKL-UHFFFAOYSA-N 1 0 313.445 3.784 50 30 DHEARO C=C(C)COc1cccc(C[N@@H+](Cc2cnn(C)c2)C2CC2)c1 ZINC000055198497 518619387 /nfs/dbraw/zinc/61/93/87/518619387.db2.gz LRFMZSKEOWNJPX-UHFFFAOYSA-N 1 0 311.429 3.540 50 30 DHEARO C=CCc1ccc(OCCC[NH2+]Cc2ccccc2)c(OC)c1 ZINC000004913812 519135546 /nfs/dbraw/zinc/13/55/46/519135546.db2.gz QLEOTCJWCBDBGT-UHFFFAOYSA-N 1 0 311.425 3.982 50 30 DHEARO C=CCc1ccc(OCC[N@H+]2C[C@H](C)C[C@H](C)C2)c(OC)c1 ZINC000004907631 519138307 /nfs/dbraw/zinc/13/83/07/519138307.db2.gz XPDVCAMNVZDWBY-IYBDPMFKSA-N 1 0 303.446 3.780 50 30 DHEARO C=CCn1cc(C[N@@H+](C)Cc2cccc3cccnc32)c(C)n1 ZINC000055403293 519276190 /nfs/dbraw/zinc/27/61/90/519276190.db2.gz ARQUZGWTQONSGN-UHFFFAOYSA-N 1 0 306.413 3.558 50 30 DHEARO [NH2+]=C(Cc1cccc2ccccc21)NOC(=O)C1CCCCC1 ZINC000004525826 526814872 /nfs/dbraw/zinc/81/48/72/526814872.db2.gz SQLCVPSBXNHBCG-UHFFFAOYSA-N 1 0 310.397 3.778 50 30 DHEARO Cc1cc[n+](CC(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1 ZINC000002566984 563309850 /nfs/dbraw/zinc/30/98/50/563309850.db2.gz NVOYBNRQRZIKRH-UHFFFAOYSA-N 1 0 300.381 3.737 50 30 DHEARO CCc1ccc(C(=O)C[n+]2cccc3cc(OC)ccc32)cc1 ZINC000002810094 563313744 /nfs/dbraw/zinc/31/37/44/563313744.db2.gz LYBXSZBDAVDYPG-UHFFFAOYSA-N 1 0 306.385 3.581 50 30 DHEARO C[NH+]=C(NCc1cc2ccccc2o1)N[C@@H](C)c1ccccc1 ZINC000072271839 563427907 /nfs/dbraw/zinc/42/79/07/563427907.db2.gz HRRDPEGBINUFPQ-AWEZNQCLSA-N 1 0 307.397 3.859 50 30 DHEARO C[NH+]=C(NCc1cc2ccccc2o1)N[C@H](C)c1ccccc1 ZINC000072271840 563428225 /nfs/dbraw/zinc/42/82/25/563428225.db2.gz HRRDPEGBINUFPQ-CQSZACIVSA-N 1 0 307.397 3.859 50 30 DHEARO C=CC[NH2+]Cc1nn(Cc2ccccc2C)nc1-c1ccccc1 ZINC000248156973 563606354 /nfs/dbraw/zinc/60/63/54/563606354.db2.gz MHWYLUFLQLLAPB-UHFFFAOYSA-N 1 0 318.424 3.577 50 30 DHEARO CCN(C=Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C)CC ZINC000002955347 563622085 /nfs/dbraw/zinc/62/20/85/563622085.db2.gz JLLIHDKQVAQYLA-UHFFFAOYSA-N 1 0 318.490 3.781 50 30 DHEARO N#Cc1ccc(C[NH2+]Cc2cccnc2OC2CCCC2)cc1 ZINC000048711979 563699971 /nfs/dbraw/zinc/69/99/71/563699971.db2.gz SHAUJLPARYEXAV-UHFFFAOYSA-N 1 0 307.397 3.564 50 30 DHEARO CCCC(=O)Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C ZINC000000894736 563781599 /nfs/dbraw/zinc/78/15/99/563781599.db2.gz WHOJSMNRUMJHBB-UHFFFAOYSA-N 1 0 305.447 3.518 50 30 DHEARO Cc1c(C#N)c2ccc(O)c(C[NH+](C)C)c2n1-c1ccccc1 ZINC000000977859 563785732 /nfs/dbraw/zinc/78/57/32/563785732.db2.gz NCBBEMXMKLBYGQ-UHFFFAOYSA-N 1 0 305.381 3.578 50 30 DHEARO C[C@H]1CCC[N@H+](Cc2ccccc2CNc2ncccc2C#N)C1 ZINC000052244788 563786656 /nfs/dbraw/zinc/78/66/56/563786656.db2.gz RCRMZDWEQHQPIN-INIZCTEOSA-N 1 0 320.440 3.797 50 30 DHEARO C[C@@H]1CCCC[N@@H+]1Cc1ccccc1CNc1ccc(C#N)cn1 ZINC000052245113 563786748 /nfs/dbraw/zinc/78/67/48/563786748.db2.gz BFBUPDQXWVGTLI-MRXNPFEDSA-N 1 0 320.440 3.940 50 30 DHEARO C[C@@H]([NH2+]Cc1ccc(C#N)c(F)c1)c1ccc(C(F)F)nc1 ZINC000595054164 1015800605 /nfs/dbraw/zinc/80/06/05/1015800605.db2.gz YHTGQIMEFGYSSC-SNVBAGLBSA-N 1 0 305.303 3.881 50 30 DHEARO C[NH+](C)Cc1ccc(C(=O)/C=C\c2cnc(C(C)(C)C)nc2)cc1 ZINC000606445619 1019543725 /nfs/dbraw/zinc/54/37/25/1019543725.db2.gz SKVPWBAMEVRSCX-FLIBITNWSA-N 1 0 323.440 3.732 50 30 DHEARO Cc1cnc(C2CC2)n1[C@@H]1CCC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000575547018 1020975837 /nfs/dbraw/zinc/97/58/37/1020975837.db2.gz WCOUPCQLCRGQJS-LJQANCHMSA-N 1 0 320.440 3.778 50 30 DHEARO C[C@@H](C1CC1)[N@H+](C)CC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000084636284 1035335453 /nfs/dbraw/zinc/33/54/53/1035335453.db2.gz VMNFCVJHLLXZCG-BXUJETTOSA-N 1 0 312.457 3.597 50 30 DHEARO O=C1CCCC(=O)C1[C@H]1[NH2+]CCc2c3cc(Cl)ccc3[nH]c21 ZINC000095481167 185373725 /nfs/dbraw/zinc/37/37/25/185373725.db2.gz QEGWPTYYFDHMPY-QGZVFWFLSA-N 1 0 316.788 3.573 50 30 biogenic DHEARO CCCCCCCCCCCC[C@@H](C)[NH+](CCO)CCO ZINC000095793905 185383986 /nfs/dbraw/zinc/38/39/86/185383986.db2.gz VIGPKMHSXLRLJO-GOSISDBHSA-N 1 0 301.515 3.973 50 30 DHEARO O=C(C[n+]1ccc2ccccc2c1)Nc1cccc2ccccc21 ZINC000003591833 181037698 /nfs/dbraw/zinc/03/76/98/181037698.db2.gz NUVFHFITGHUZJO-UHFFFAOYSA-O 1 0 313.380 3.919 50 30 DHEARO Cc1ccc(C(=[NH2+])NOC(=O)c2ccc3ccccc3c2)cc1 ZINC000004725325 181143109 /nfs/dbraw/zinc/14/31/09/181143109.db2.gz OCHUYZCQFZEMGU-UHFFFAOYSA-N 1 0 304.349 3.626 50 30 DHEARO CCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccc(C)cc1 ZINC000004785572 181151812 /nfs/dbraw/zinc/15/18/12/181151812.db2.gz HTDPHMLCRHFWLG-JVVDOCDTSA-N 1 0 322.499 3.773 50 30 DHEARO [NH2+]=C(Cc1cccc2ccccc21)NOC(=O)c1ccccc1F ZINC000004954702 181178849 /nfs/dbraw/zinc/17/88/49/181178849.db2.gz KPEGGMIBHOAZDY-UHFFFAOYSA-N 1 0 322.339 3.651 50 30 DHEARO Cc1ccc(C(=O)C[n+]2ccc(-c3ccc(C)cc3)nc2)cc1 ZINC000006277688 181325987 /nfs/dbraw/zinc/32/59/87/181325987.db2.gz HCYXJLZSPCYITM-UHFFFAOYSA-N 1 0 303.385 3.536 50 30 DHEARO CCCCc1nc(NCCC[NH+](C)C)c(C#N)c2c1CCCC2 ZINC000006759762 181384746 /nfs/dbraw/zinc/38/47/46/181384746.db2.gz MPKJINWAICPAAL-UHFFFAOYSA-N 1 0 314.477 3.538 50 30 DHEARO C#CCN(CC(=O)Nc1ccccc1CC)Cc1ccc(C)cc1 ZINC000058003759 518255131 /nfs/dbraw/zinc/25/51/31/518255131.db2.gz PVEARGVOMUPLAD-UHFFFAOYSA-N 1 0 320.436 3.631 50 30 DHEARO C=CCc1ccc(OCCC[NH2+]Cc2ccco2)c(OC)c1 ZINC000003003074 519135492 /nfs/dbraw/zinc/13/54/92/519135492.db2.gz WVSZYNMPWPUDBT-UHFFFAOYSA-N 1 0 301.386 3.575 50 30 DHEARO CC[C@H](C)NC(=[NH2+])NCCC(c1ccccc1)c1ccccc1 ZINC000058356449 523821074 /nfs/dbraw/zinc/82/10/74/523821074.db2.gz KSKGCAIAZMPPNW-INIZCTEOSA-N 1 0 309.457 3.911 50 30 DHEARO CCc1cccc(C)c1NC(=O)C[n+]1csc2ccccc21 ZINC000003107049 563322009 /nfs/dbraw/zinc/32/20/09/563322009.db2.gz FRUMLEIHWUMKAU-UHFFFAOYSA-O 1 0 311.430 3.698 50 30 DHEARO COc1cccc(NC(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)c1 ZINC000008684855 563349323 /nfs/dbraw/zinc/34/93/23/563349323.db2.gz FXHGHHVCVOCURQ-UHFFFAOYSA-N 1 0 321.490 3.702 50 30 DHEARO COc1ccc(CC[NH+]=C2CCc3ccccc3N2)cc1OC ZINC000000210094 563446725 /nfs/dbraw/zinc/44/67/25/563446725.db2.gz WJZMPHLTKQRJMK-UHFFFAOYSA-N 1 0 310.397 3.703 50 30 biogenic DHEARO C=CC[C@@H]1Nc2ccccc2[C@@H]1C[C@@H]([NH3+])C(O)(CC=C)CC=C ZINC000222301326 563486584 /nfs/dbraw/zinc/48/65/84/563486584.db2.gz SODVTAFKCBYHBN-JENIJYKNSA-N 1 0 312.457 3.741 50 30 DHEARO C[C@H]1CCC[N@H+](Cc2ccccc2CNc2ccc(C#N)cn2)C1 ZINC000052244894 563787031 /nfs/dbraw/zinc/78/70/31/563787031.db2.gz NDJPKDPHKNZXDE-INIZCTEOSA-N 1 0 320.440 3.797 50 30 DHEARO COc1ccc([C@H]2CCC[N@@H+]2CCOc2ccc(C#N)cc2)cc1 ZINC000015300610 563803424 /nfs/dbraw/zinc/80/34/24/563803424.db2.gz IDVYNAAFBZXWLH-HXUWFJFHSA-N 1 0 322.408 3.783 50 30 DHEARO C[C@H](C#CC(O)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1 ZINC000067319247 563824642 /nfs/dbraw/zinc/82/46/42/563824642.db2.gz JKFHVWLPAOEMOY-LJQANCHMSA-N 1 0 319.448 3.800 50 30 DHEARO CC(C)[C@@H](C#CC(O)(c1ccccc1)c1ccccc1)[NH+](C)C ZINC000001234565 563841370 /nfs/dbraw/zinc/84/13/70/563841370.db2.gz MOYQRHPXYJSAIP-HXUWFJFHSA-N 1 0 307.437 3.512 50 30 DHEARO CN(C)c1ccc([N+](=O)Cc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000003199871 563846741 /nfs/dbraw/zinc/84/67/41/563846741.db2.gz RPDUHTAGRHNCFQ-ZDLGFXPLSA-N 1 0 319.748 3.575 50 30 DHEARO C[NH+](C)[C@H](CNc1oc(C(C)(C)C)nc1C#N)c1ccccc1 ZINC000027991179 563890254 /nfs/dbraw/zinc/89/02/54/563890254.db2.gz HKJGQNAWAGKTHM-OAHLLOKOSA-N 1 0 312.417 3.559 50 30 DHEARO CCS[C@H]1CCCC[N@H+](Cc2cn3ccccc3c2C#N)C1 ZINC000170625707 563908855 /nfs/dbraw/zinc/90/88/55/563908855.db2.gz RJIOZBMJKCZMKW-INIZCTEOSA-N 1 0 313.470 3.919 50 30 DHEARO C[N@@H+]1CCC[C@@H](CNc2ncccc2C#N)[C@@H]1c1cccs1 ZINC000076063499 563912207 /nfs/dbraw/zinc/91/22/07/563912207.db2.gz PBLRWPIQTWVLMK-GOEBONIOSA-N 1 0 312.442 3.510 50 30 DHEARO C[NH+](C)CC#C[C@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C ZINC000012659043 563928956 /nfs/dbraw/zinc/92/89/56/563928956.db2.gz ABLWHYNYPHIZFJ-IMFGXOCKSA-N 1 0 313.441 3.649 50 30 biogenic DHEARO COc1cccc(C[NH2+][C@H]2CCCc3cc(C#N)ccc32)c1F ZINC000591357518 1014555793 /nfs/dbraw/zinc/55/57/93/1014555793.db2.gz LMTFGJODKCTMHI-KRWDZBQOSA-N 1 0 310.372 3.873 50 30 DHEARO C[C@H]([NH2+]Cc1cccc(-c2cnn(C)c2)c1)c1ccc(C#N)cc1 ZINC000371258687 1018694751 /nfs/dbraw/zinc/69/47/51/1018694751.db2.gz PIKYSUXDCLJRSX-HNNXBMFYSA-N 1 0 316.408 3.810 50 30 DHEARO c1csc(NC(NC2CCCCC2)=[NH+]C2CCCCC2)n1 ZINC000071788914 1019377640 /nfs/dbraw/zinc/37/76/40/1019377640.db2.gz GTNUKBDACQLPRC-UHFFFAOYSA-N 1 0 306.479 3.975 50 30 DHEARO CC(C)[C@@H]1CN(Cc2ccc(C#N)cc2)CCC[N@@H+]1CC1CC1 ZINC000071753898 191024040 /nfs/dbraw/zinc/02/40/40/191024040.db2.gz JHEYIFOYCOOYMM-FQEVSTJZSA-N 1 0 311.473 3.501 50 30 DHEARO Cn1cc(C[N@@H+]2CCCC[C@@H]2CCc2cccc(O)c2)cc1C#N ZINC000072119550 191039523 /nfs/dbraw/zinc/03/95/23/191039523.db2.gz QIFRQQUWCQXCBF-GOSISDBHSA-N 1 0 323.440 3.590 50 30 DHEARO Cc1ccccc1-c1nc(C#N)c(NC[C@@H](C)[NH+]2CCCCC2)o1 ZINC000072238485 191081371 /nfs/dbraw/zinc/08/13/71/191081371.db2.gz RNFYSCNOQHJPSJ-OAHLLOKOSA-N 1 0 324.428 3.808 50 30 DHEARO C[NH+](C)[C@H](CNc1oc(C(C)(C)C)nc1C#N)c1ccsc1 ZINC000072238613 191082269 /nfs/dbraw/zinc/08/22/69/191082269.db2.gz KZHUNSJDNHHLPT-CYBMUJFWSA-N 1 0 318.446 3.620 50 30 DHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@H](C)CC)[C@H]3C[C@H]12 ZINC000004028649 181064554 /nfs/dbraw/zinc/06/45/54/181064554.db2.gz HAMJOCRXXCFPGB-DWYCWXKBSA-N 1 0 305.462 3.689 50 30 biogenic DHEARO N#CCCn1cc(C[NH2+]C2CCCCC2)c(-c2ccccc2)n1 ZINC000008734350 181581020 /nfs/dbraw/zinc/58/10/20/181581020.db2.gz UDLSKHGSIZVWDR-UHFFFAOYSA-N 1 0 308.429 3.886 50 30 DHEARO C[C@H]([NH2+]Cc1cccc(C#N)c1)c1ccc(-n2ccnc2)cc1 ZINC000022816473 182336309 /nfs/dbraw/zinc/33/63/09/182336309.db2.gz JIBXGSJAMKHNQT-HNNXBMFYSA-N 1 0 302.381 3.595 50 30 DHEARO C=CC[C@H]1C=C(C)C[C@H](CC=C)[N@H+]1Cc1cnc(COC)nc1 ZINC000063856211 184289806 /nfs/dbraw/zinc/28/98/06/184289806.db2.gz KCKTWPPTCFXLEO-ROUUACIJSA-N 1 0 313.445 3.664 50 30 DHEARO C=C(C)COc1cccc(C[NH2+]C[C@H](C)Oc2cccnc2)c1 ZINC000055060742 256537084 /nfs/dbraw/zinc/53/70/84/256537084.db2.gz GKJQLISMDVKKFN-INIZCTEOSA-N 1 0 312.413 3.594 50 30 DHEARO Cc1cc(C[NH3+])cc(NC(=O)[C@@H]2C[C@]23CCOc2ccccc23)c1 ZINC000328599397 257265368 /nfs/dbraw/zinc/26/53/68/257265368.db2.gz RLUQHTKQXLJROY-PXNSSMCTSA-N 1 0 322.408 3.782 50 30 DHEARO CCCCCCCC[NH2+][C@@H](C)CS(=O)(=O)c1ccccc1 ZINC000002546437 331471315 /nfs/dbraw/zinc/47/13/15/331471315.db2.gz VINZQLMTHMUDHZ-INIZCTEOSA-N 1 0 311.491 3.799 50 30 DHEARO C=CCC[C@@H](O)C[N@@H+](CCC(C)C)Cc1cccc(OC)c1 ZINC000036100358 518712800 /nfs/dbraw/zinc/71/28/00/518712800.db2.gz VEQPWIXQGATUEY-GOSISDBHSA-N 1 0 305.462 3.870 50 30 DHEARO C=CCc1cc(Cl)ccc1OCCOCC[NH2+][C@@H](C)CC ZINC000002825118 519132266 /nfs/dbraw/zinc/13/22/66/519132266.db2.gz NTMDDOAKWDGYIA-AWEZNQCLSA-N 1 0 311.853 3.852 50 30 DHEARO COc1ccccc1[C@@H](C)[NH2+]Cc1ccc(N(C)CCC#N)cc1 ZINC000025358154 524721790 /nfs/dbraw/zinc/72/17/90/524721790.db2.gz UQWVYVAGRKIAGU-MRXNPFEDSA-N 1 0 323.440 3.896 50 30 DHEARO Cc1ccc(-n2ncc(C#N)c2/[NH+]=C/N2CCCCCC2)cc1 ZINC000101076726 563556268 /nfs/dbraw/zinc/55/62/68/563556268.db2.gz NRIDBKMYRRMJJH-XSFVSMFZSA-N 1 0 307.401 3.588 50 30 DHEARO C=CCN(Cc1ccc(F)cc1)Cc1cnc(SCC)nc1 ZINC000055153435 563816169 /nfs/dbraw/zinc/81/61/69/563816169.db2.gz ZNNQHKJDRUGEAY-UHFFFAOYSA-N 1 0 317.433 3.916 50 30 DHEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1[C@@H](C)c1ccc(Cl)cc1 ZINC000014954994 563840032 /nfs/dbraw/zinc/84/00/32/563840032.db2.gz XKHYVTFVRABDSZ-XJKSGUPXSA-N 1 0 306.837 3.558 50 30 DHEARO N#Cc1sc2nc3ccccc3n2c1[NH+]=CN1CCCCC1 ZINC000252600764 563917346 /nfs/dbraw/zinc/91/73/46/563917346.db2.gz DUOZQOLYTGNUKQ-UHFFFAOYSA-N 1 0 309.398 3.566 50 30 DHEARO C[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCCC[N@@H+]2Cc2ccc(C#N)cc2)C1 ZINC000242302298 563920466 /nfs/dbraw/zinc/92/04/66/563920466.db2.gz YREPJBDPCOHFDG-TTYHFUOFSA-N 1 0 312.457 3.710 50 30 DHEARO N#Cc1cccnc1Oc1ccc(C[NH+]2CCCC2)cc1Cl ZINC000067822029 563928091 /nfs/dbraw/zinc/92/80/91/563928091.db2.gz WHBQHMDYBWRJPN-UHFFFAOYSA-N 1 0 313.788 3.995 50 30 DHEARO C=Cc1cccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@H+]2C)c1 ZINC000067642776 563928241 /nfs/dbraw/zinc/92/82/41/563928241.db2.gz LKFSUCWYAWWAFK-WMLDXEAASA-N 1 0 316.408 3.537 50 30 DHEARO Cc1cc(C[NH+]2CCCC2)cc(C)c1Oc1ncccc1C#N ZINC000067895972 563928444 /nfs/dbraw/zinc/92/84/44/563928444.db2.gz FDLCTEALAGSWRL-UHFFFAOYSA-N 1 0 307.397 3.958 50 30 DHEARO CC#CCC[NH2+]Cc1cn(Cc2ccccc2)nc1C(C)(C)C ZINC000095997212 563934633 /nfs/dbraw/zinc/93/46/33/563934633.db2.gz XOXIVZSXPJCXBI-UHFFFAOYSA-N 1 0 309.457 3.732 50 30 DHEARO C[N@H+](Cc1cn2ccccc2c1C#N)[C@H]1CCc2ccccc21 ZINC000070040546 563955751 /nfs/dbraw/zinc/95/57/51/563955751.db2.gz VTVIEPYBSJAOKI-IBGZPJMESA-N 1 0 301.393 3.930 50 30 DHEARO N#Cc1ccc(C[NH2+][C@H](c2ccc(F)cc2)[C@@H]2CCCO2)cc1 ZINC000071837253 563959007 /nfs/dbraw/zinc/95/90/07/563959007.db2.gz MJHWMGYJLRWUOG-RBUKOAKNSA-N 1 0 310.372 3.707 50 30 DHEARO C=CCc1cc(C[N@H+](C)CC2(C)COC2)ccc1OC(C)C ZINC000820505608 1020193165 /nfs/dbraw/zinc/19/31/65/1020193165.db2.gz GQGWTWRHWNJYQQ-UHFFFAOYSA-N 1 0 303.446 3.671 50 30 DHEARO CCCCCCCCCCOC(=O)C[N+](C)(C)CC[C@H](C)O ZINC000095686645 185383096 /nfs/dbraw/zinc/38/30/96/185383096.db2.gz CHUWOADDWVSLFM-KRWDZBQOSA-N 1 0 316.506 3.518 50 30 DHEARO CCCCCCCCCCOC(=O)C[N+](C)(C)CC[C@@H](C)O ZINC000095686644 185383272 /nfs/dbraw/zinc/38/32/72/185383272.db2.gz CHUWOADDWVSLFM-QGZVFWFLSA-N 1 0 316.506 3.518 50 30 DHEARO CC(C)[C@H]1CN(Cc2ccc(C#N)cc2)CCC[N@@H+]1CC1CC1 ZINC000071753899 191023081 /nfs/dbraw/zinc/02/30/81/191023081.db2.gz JHEYIFOYCOOYMM-HXUWFJFHSA-N 1 0 311.473 3.501 50 30 DHEARO Cc1ccc(-c2cc[n+](CC(=O)c3ccccc3)cn2)c(C)c1 ZINC000002529508 180932509 /nfs/dbraw/zinc/93/25/09/180932509.db2.gz DHRSPZRXFDATHE-UHFFFAOYSA-N 1 0 303.385 3.536 50 30 DHEARO C[N+](C)(CC#Cc1ccccc1)CC(=O)c1ccc(Cl)cc1 ZINC000004349185 181101131 /nfs/dbraw/zinc/10/11/31/181101131.db2.gz HMEZFWOQUYWCHD-UHFFFAOYSA-N 1 0 312.820 3.651 50 30 DHEARO CCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1cccs1 ZINC000004785367 181151584 /nfs/dbraw/zinc/15/15/84/181151584.db2.gz ZYKAPHARIIRVBB-GPILYODUSA-N 1 0 314.501 3.526 50 30 DHEARO CC[NH+](CC)CCCNc1oc(-c2ccc(C)cc2)nc1C#N ZINC000004994432 181187327 /nfs/dbraw/zinc/18/73/27/181187327.db2.gz AWOLHOUBNQVBLH-UHFFFAOYSA-N 1 0 312.417 3.666 50 30 DHEARO CNC(=O)c1cccc2cccc([S@@+]3OCc4ccccc43)c21 ZINC000006792456 181389684 /nfs/dbraw/zinc/38/96/84/181389684.db2.gz BKTGRPGVNHHAHC-QHCPKHFHSA-O 1 0 322.409 3.681 50 30 DHEARO C/[NH+]=C1/c2c(-c3ccccc3)c3cc(OC)ccc3n2CCN1C ZINC000017732196 182085353 /nfs/dbraw/zinc/08/53/53/182085353.db2.gz ASODCVVTIYBPJW-MRCUWXFGSA-N 1 0 319.408 3.639 50 30 DHEARO Cc1ccccc1CSc1nc2c(cc1C#N)C[N@H+](C)CC2 ZINC000020230574 182199672 /nfs/dbraw/zinc/19/96/72/182199672.db2.gz OIDIXAJGDPPLFI-UHFFFAOYSA-N 1 0 309.438 3.542 50 30 DHEARO Cc1ccc(CSc2nc3c(cc2C#N)C[N@H+](C)CC3)cc1 ZINC000020661007 182241899 /nfs/dbraw/zinc/24/18/99/182241899.db2.gz NOERRPJOITYEDQ-UHFFFAOYSA-N 1 0 309.438 3.542 50 30 DHEARO N#Cc1ccccc1NC(=O)CC[N@H+](Cc1ccccc1)C1CC1 ZINC000058442093 184119153 /nfs/dbraw/zinc/11/91/53/184119153.db2.gz ZERBUUSIFNSLSZ-UHFFFAOYSA-N 1 0 319.408 3.551 50 30 DHEARO C=CC[NH+](CC=C)[C@@H](CNc1ncnc2ccsc21)C(C)C ZINC000058648581 184126291 /nfs/dbraw/zinc/12/62/91/184126291.db2.gz NLOXDDXNAFVSNM-HNNXBMFYSA-N 1 0 316.474 3.802 50 30 DHEARO COc1ccccc1[C@H](C)[NH2+]Cc1ccc(N(C)CCC#N)cc1 ZINC000025358157 524780116 /nfs/dbraw/zinc/78/01/16/524780116.db2.gz UQWVYVAGRKIAGU-INIZCTEOSA-N 1 0 323.440 3.896 50 30 DHEARO O=C(/C=C\[n+]1ccc(N2CCCC2)cc1)c1ccc(Cl)cc1 ZINC000033744141 527653573 /nfs/dbraw/zinc/65/35/73/527653573.db2.gz NRBWUCBCDLFEOI-ZROIWOOFSA-N 1 0 313.808 3.581 50 30 DHEARO C[C@@H](NC(NCCc1cccs1)=[NH+]C1CC1)c1ccccc1 ZINC000072271856 563428015 /nfs/dbraw/zinc/42/80/15/563428015.db2.gz SCPACKJQRCLWIR-CQSZACIVSA-N 1 0 313.470 3.749 50 30 DHEARO CC[NH+]1CCN(c2ccc(/N=C/c3cccc(C)c3O)cc2)CC1 ZINC000000345375 563589481 /nfs/dbraw/zinc/58/94/81/563589481.db2.gz VHGKAWOJPLEDKD-RCCKNPSSSA-N 1 0 323.440 3.593 50 30 DHEARO Cc1cnc([C@H](C)NC(=O)[C@@H]2CC[N@@H+](C3CCCCC3)C2)o1 ZINC000329315970 563606168 /nfs/dbraw/zinc/60/61/68/563606168.db2.gz BDQWREMSVFGNSH-UONOGXRCSA-N 1 0 305.422 3.655 50 30 DHEARO N#Cc1ccc(C[NH2+]Cc2cccc(NC(=O)C3CCC3)c2)cc1 ZINC000048709711 563699670 /nfs/dbraw/zinc/69/96/70/563699670.db2.gz KFHRMUUGDDVXHT-UHFFFAOYSA-N 1 0 319.408 3.587 50 30 DHEARO C=CCn1cc(C[N@@H+](Cc2sccc2C)C2CC2)c(C)n1 ZINC000055182996 563815691 /nfs/dbraw/zinc/81/56/91/563815691.db2.gz PPKKDXMTNVAWDW-UHFFFAOYSA-N 1 0 301.459 3.912 50 30 DHEARO C[N@H+](CC(=O)Nc1cccc(C#N)c1)[C@H]1CCCc2ccccc21 ZINC000008126499 563946776 /nfs/dbraw/zinc/94/67/76/563946776.db2.gz OMXFSPWBSYPULF-IBGZPJMESA-N 1 0 319.408 3.506 50 30 DHEARO N#Cc1cccc(C[NH2+]CC2(c3cccc(F)c3)CCOCC2)c1 ZINC000071825352 568419828 /nfs/dbraw/zinc/41/98/28/568419828.db2.gz CJJGURVWHREGRZ-UHFFFAOYSA-N 1 0 324.399 3.535 50 30 DHEARO Cc1c(CSC(=[NH2+])NCc2ccccc2)cccc1[N+](=O)[O-] ZINC000084041624 1035298048 /nfs/dbraw/zinc/29/80/48/1035298048.db2.gz HAIUKKZMJWEQIJ-UHFFFAOYSA-N 1 0 315.398 3.651 50 30 DHEARO C[C@H]([NH2+]C[C@@H]1CCOC1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000328587281 231232148 /nfs/dbraw/zinc/23/21/48/231232148.db2.gz VCUIXGXVHYDHDE-RDJZCZTQSA-N 1 0 306.409 3.912 50 30 DHEARO N#Cc1ccccc1C[N@@H+]1CCC[C@@H](c2nccn2CC2CC2)C1 ZINC000082107051 192357134 /nfs/dbraw/zinc/35/71/34/192357134.db2.gz YHIUZUYLPYSXJD-LJQANCHMSA-N 1 0 320.440 3.544 50 30 DHEARO C#Cc1ccc(C[NH+]2CCC(Nc3cccc(OC)c3)CC2)cc1 ZINC000225638744 186285843 /nfs/dbraw/zinc/28/58/43/186285843.db2.gz BDPWWWGGTCGFTM-UHFFFAOYSA-N 1 0 320.436 3.753 50 30 DHEARO Cc1ccc[n+]([C@H](C)C(=O)c2ccc(Br)cc2)c1C ZINC000003131047 180984384 /nfs/dbraw/zinc/98/43/84/180984384.db2.gz PLOUPVQHSIBBQU-CYBMUJFWSA-N 1 0 319.222 3.797 50 30 DHEARO C=CC[NH2+]CCCOc1ccc(Cl)cc1Br ZINC000003460854 181023138 /nfs/dbraw/zinc/02/31/38/181023138.db2.gz PGABDFSBOFCBGQ-UHFFFAOYSA-N 1 0 304.615 3.647 50 30 DHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCCCC4)[C@H]3C[C@@H]12 ZINC000004025167 181063715 /nfs/dbraw/zinc/06/37/15/181063715.db2.gz CVMLXNCFHILZJB-BFMVXSJESA-N 1 0 317.473 3.787 50 30 biogenic DHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCCCC4)[C@H]3C[C@@H]12 ZINC000004074012 181069401 /nfs/dbraw/zinc/06/94/01/181069401.db2.gz CVMLXNCFHILZJB-ZMIKWESLSA-N 1 0 317.473 3.787 50 30 biogenic DHEARO CC1CC[NH+](Cc2ccc(CNc3ccc(C#N)cn3)cc2)CC1 ZINC000012848893 181803083 /nfs/dbraw/zinc/80/30/83/181803083.db2.gz JIQYBIKIEJEWBD-UHFFFAOYSA-N 1 0 320.440 3.797 50 30 DHEARO C[C@@H]([NH2+]Cc1cccc(C#N)c1)c1ccc(-n2ccnc2)cc1 ZINC000022816466 182336028 /nfs/dbraw/zinc/33/60/28/182336028.db2.gz JIBXGSJAMKHNQT-OAHLLOKOSA-N 1 0 302.381 3.595 50 30 DHEARO CC(C)CC(=O)Nc1cccc(C[NH2+]Cc2ccc(C#N)cc2)c1 ZINC000064411655 184296549 /nfs/dbraw/zinc/29/65/49/184296549.db2.gz DLYHECJOEDTPPE-UHFFFAOYSA-N 1 0 321.424 3.833 50 30 DHEARO C=CCc1cc(Cl)ccc1OCCOCC[NH2+]C(C)(C)C ZINC000003462005 257266044 /nfs/dbraw/zinc/26/60/44/257266044.db2.gz HTVVDYYDPMZDDC-UHFFFAOYSA-N 1 0 311.853 3.852 50 30 DHEARO CCC[C@H](NC(=O)C[n+]1ccc2ccccc2c1)c1ccccc1 ZINC000029316578 257269536 /nfs/dbraw/zinc/26/95/36/257269536.db2.gz WXORUNIRVOMYGK-FQEVSTJZSA-O 1 0 319.428 3.785 50 30 DHEARO CCN(/C=[NH+]/c1cc(C)c(C#N)c2nc3ccccc3n21)CC ZINC000013081221 563377191 /nfs/dbraw/zinc/37/71/91/563377191.db2.gz HIIYCXOHXYCHBF-UDWIEESQSA-N 1 0 305.385 3.669 50 30 DHEARO N#Cc1cc(C(F)(F)F)ccc1N1CCC(n2ccnc2)CC1 ZINC000096466416 563483751 /nfs/dbraw/zinc/48/37/51/563483751.db2.gz WOQDBPISHTXBGJ-UHFFFAOYSA-N 1 0 320.318 3.615 50 30 DHEARO COc1ccnc(CSC(=[NH2+])Nc2ccc(Cl)cc2)c1 ZINC000096235375 563535776 /nfs/dbraw/zinc/53/57/76/563535776.db2.gz COHBBXSGRMTZOU-UHFFFAOYSA-N 1 0 307.806 3.623 50 30 DHEARO C=C(C)C[N@H+](CC)C[C@H](O)CO[C@H](C)c1ccc(Cl)cc1 ZINC000102395955 563659393 /nfs/dbraw/zinc/65/93/93/563659393.db2.gz QBPPQPAPTNEVPV-PBHICJAKSA-N 1 0 311.853 3.677 50 30 DHEARO C/[NH+]=C1\c2cc3cc(OC)ccc3n2CCN1Cc1ccccc1 ZINC000000552624 563669964 /nfs/dbraw/zinc/66/99/64/563669964.db2.gz OUERQWUIBCAUMO-QZQOTICOSA-N 1 0 319.408 3.542 50 30 biogenic DHEARO C=CCC1(CC=C)CCCC[N@H+]1Cc1cnc(NCC)nc1 ZINC000055226743 563816544 /nfs/dbraw/zinc/81/65/44/563816544.db2.gz QOXRMNUVZWOQOB-UHFFFAOYSA-N 1 0 300.450 3.785 50 30 DHEARO CN(C)[C@H](C[NH2+]Cc1cccc(C#N)c1)c1ccccc1Cl ZINC000053096466 563820901 /nfs/dbraw/zinc/82/09/01/563820901.db2.gz LRUBQISMLSWKHK-GOSISDBHSA-N 1 0 313.832 3.604 50 30 DHEARO C[C@H]1CCCC[N@@H+]1CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000001234567 563841147 /nfs/dbraw/zinc/84/11/47/563841147.db2.gz YRJGDOGTIIGTTP-IBGZPJMESA-N 1 0 319.448 3.800 50 30 DHEARO CC[N+](CC)(CC#Cc1ccccc1)CC#Cc1ccccc1 ZINC000001783912 563878692 /nfs/dbraw/zinc/87/86/92/563878692.db2.gz RUIVQZQTJIUASI-UHFFFAOYSA-N 1 0 302.441 3.946 50 30 DHEARO Cc1nn(C)c(Cl)c1[C@@H]1CCCN1Cc1cccc(C#N)c1 ZINC000075605025 563884784 /nfs/dbraw/zinc/88/47/84/563884784.db2.gz LKKCEXUTLNIJOL-HNNXBMFYSA-N 1 0 314.820 3.591 50 30 DHEARO C=CCC[C@H]([NH2+]C[C@H]1CCN(CC(F)(F)F)C1)c1ccco1 ZINC000170615978 563908327 /nfs/dbraw/zinc/90/83/27/563908327.db2.gz WWYMIFUJPNLSQH-KGLIPLIRSA-N 1 0 316.367 3.761 50 30 DHEARO N#Cc1ccnc(Oc2ccc(C[NH+]3CCCC3)cc2Cl)c1 ZINC000067459585 563928104 /nfs/dbraw/zinc/92/81/04/563928104.db2.gz GREZYQBTCKEWLX-UHFFFAOYSA-N 1 0 313.788 3.995 50 30 DHEARO CCn1cc(C[N@H+](C)Cc2cc3cc(F)ccc3[nH]2)cc1C#N ZINC000670448898 563944403 /nfs/dbraw/zinc/94/44/03/563944403.db2.gz NWSMQSSUBYPKET-UHFFFAOYSA-N 1 0 310.376 3.632 50 30 DHEARO N#Cc1ccc(C[NH2+]CC2(c3cccc(F)c3)CCOCC2)cc1 ZINC000071825351 568419785 /nfs/dbraw/zinc/41/97/85/568419785.db2.gz GOSVPLICMZAHHH-UHFFFAOYSA-N 1 0 324.399 3.535 50 30 DHEARO Cn1cc(C[N@@H+]2CCCC[C@@H]2CCc2cccs2)cc1C#N ZINC000077537968 568421968 /nfs/dbraw/zinc/42/19/68/568421968.db2.gz UTPMMMGWOKKVKA-MRXNPFEDSA-N 1 0 313.470 3.946 50 30 DHEARO CN1c2ccccc2C(C)(C)/C1=C/C=[NH+]NC1=NCCCCC1 ZINC000606347713 1019540311 /nfs/dbraw/zinc/54/03/11/1019540311.db2.gz QFNJCCOJWNOLLQ-STKHXGBYSA-N 1 0 310.445 3.846 50 30 DHEARO Cc1c(C[N@@H+]2CCC[C@@H](c3ccccc3C)C2)cc(C#N)n1C ZINC000072425466 191159331 /nfs/dbraw/zinc/15/93/31/191159331.db2.gz CAKQKVVJTZPUDO-QGZVFWFLSA-N 1 0 307.441 3.893 50 30 DHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CC(C)C)[C@H]3C[C@H]12 ZINC000012659966 181786229 /nfs/dbraw/zinc/78/62/29/181786229.db2.gz CKOHDAKTFUNGGJ-FSNPWBFUSA-N 1 0 305.462 3.546 50 30 biogenic DHEARO C[N@H+](CCOc1ccccc1Cl)Cc1ccc(C#N)cc1 ZINC000040004955 183027502 /nfs/dbraw/zinc/02/75/02/183027502.db2.gz NIYXEORRBPUOQC-UHFFFAOYSA-N 1 0 300.789 3.722 50 30 DHEARO Cc1ccccc1[C@H](C)[NH2+][C@@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000057335842 184033669 /nfs/dbraw/zinc/03/36/69/184033669.db2.gz JJCKNVJBIXNIMM-GJZGRUSLSA-N 1 0 307.397 3.545 50 30 DHEARO N#CCCn1cc(C[NH2+]Cc2ccccc2)c(-c2ccccc2)n1 ZINC000006650948 331497473 /nfs/dbraw/zinc/49/74/73/331497473.db2.gz JYJNZNQNRBPFBV-UHFFFAOYSA-N 1 0 316.408 3.754 50 30 DHEARO C=CCC1(OC)CC[NH+](Cc2nc(-c3ccco3)oc2C)CC1 ZINC000067805756 518690816 /nfs/dbraw/zinc/69/08/16/518690816.db2.gz XQSXNRWIIFZIMG-UHFFFAOYSA-N 1 0 316.401 3.800 50 30 DHEARO C=CCn1cc(C[NH2+]Cc2ccc(O[C@H](C)CC)cc2)c(C)n1 ZINC000055199601 519280174 /nfs/dbraw/zinc/28/01/74/519280174.db2.gz HJYQZCBRUGZQBR-OAHLLOKOSA-N 1 0 313.445 3.845 50 30 DHEARO C=CCn1ncc(C[N@H+](C)CCOc2ccc(C)cc2C)c1C ZINC000055341512 519291568 /nfs/dbraw/zinc/29/15/68/519291568.db2.gz GTANJMZQDYITHB-UHFFFAOYSA-N 1 0 313.445 3.505 50 30 DHEARO Cc1ccc(C(=O)ONC(=[NH2+])Cc2cccc3ccccc32)cc1 ZINC000018173035 526236920 /nfs/dbraw/zinc/23/69/20/526236920.db2.gz IPZPMRPGGYOMDF-UHFFFAOYSA-N 1 0 318.376 3.820 50 30 DHEARO C[NH+](C)CCSc1ccc(NCc2cc(C#N)cs2)cc1 ZINC000097229072 563513698 /nfs/dbraw/zinc/51/36/98/563513698.db2.gz CMHURPMVVHUQNO-UHFFFAOYSA-N 1 0 317.483 3.886 50 30 DHEARO COc1ccc2c(ccc[n+]2CC(=O)c2ccc(Cl)cc2)c1 ZINC000001595197 563287047 /nfs/dbraw/zinc/28/70/47/563287047.db2.gz PZVZUFDNNPQQQI-UHFFFAOYSA-N 1 0 312.776 3.672 50 30 DHEARO O[C@@](CC#CC[NH+]1CCCCC1)(c1ccccc1)C1CCCC1 ZINC000002267276 563302144 /nfs/dbraw/zinc/30/21/44/563302144.db2.gz JCTUOTWJAALIQX-NRFANRHFSA-N 1 0 311.469 3.944 50 30 DHEARO CCOC(=O)/C(=C/C=C(\C1=CCCCC1)[NH+](CC)CC)C(C)=O ZINC000013943234 563392634 /nfs/dbraw/zinc/39/26/34/563392634.db2.gz UBHQMZRWDBEUCZ-HBKJEHTGSA-N 1 0 319.445 3.791 50 30 DHEARO CC[NH+]1CCN(c2ccc(/N=C/c3cccc(OC)c3)cc2)CC1 ZINC000004739524 563518716 /nfs/dbraw/zinc/51/87/16/563518716.db2.gz XDZGBZPSSHHJEA-LTGZKZEYSA-N 1 0 323.440 3.588 50 30 DHEARO C=CCN(Cc1c(C)nn(C)c1Cl)Cc1cccc(OC)c1 ZINC000055165933 563815660 /nfs/dbraw/zinc/81/56/60/563815660.db2.gz UGOIITQLNXDFTI-UHFFFAOYSA-N 1 0 319.836 3.579 50 30 DHEARO CC(C)[C@H](C#CC(O)(c1ccccc1)c1ccccc1)[NH+](C)C ZINC000001234566 563841196 /nfs/dbraw/zinc/84/11/96/563841196.db2.gz MOYQRHPXYJSAIP-FQEVSTJZSA-N 1 0 307.437 3.512 50 30 DHEARO C[N@@H+]1CCCC[C@]1(C)C#CC(O)(c1ccccc1)c1ccccc1 ZINC000001217261 563841413 /nfs/dbraw/zinc/84/14/13/563841413.db2.gz RAKUXMKMNIXLSC-OAQYLSRUSA-N 1 0 319.448 3.800 50 30 DHEARO CC[N@@+](C)(CC#C[C@@](O)(c1ccccc1)C1CCCC1)C(C)C ZINC000239347231 563879962 /nfs/dbraw/zinc/87/99/62/563879962.db2.gz MMJITLAKONISGX-YADHBBJMSA-N 1 0 314.493 3.943 50 30 DHEARO CC#CCC[NH2+]Cc1c(C)nn(Cc2ccccc2Cl)c1C ZINC000095997211 563934742 /nfs/dbraw/zinc/93/47/42/563934742.db2.gz MIRCEARHWRUXHN-UHFFFAOYSA-N 1 0 315.848 3.705 50 30 DHEARO C=CC[NH+]1CCC(NC(=O)c2ccc(-c3ccccc3)cc2)CC1 ZINC000096182331 563935844 /nfs/dbraw/zinc/93/58/44/563935844.db2.gz HPMUBWYZUXRQMA-UHFFFAOYSA-N 1 0 320.436 3.734 50 30 DHEARO Cc1cccc(-c2ncc(CN3CCC[C@](C)(C#N)C3)cn2)c1 ZINC000670444280 563944174 /nfs/dbraw/zinc/94/41/74/563944174.db2.gz RGVYFGFRDJIVNZ-LJQANCHMSA-N 1 0 306.413 3.578 50 30 DHEARO N#CCC[C@@H](C#N)CN1CCC[C@H]1Cc1ccccc1Cl ZINC000066484162 563946647 /nfs/dbraw/zinc/94/66/47/563946647.db2.gz LZTUMJFRIOUXTJ-HOCLYGCPSA-N 1 0 301.821 3.790 50 30 DHEARO CC(C)(C#N)c1ccccc1C[N@H+](CCO)Cc1ccsc1 ZINC000089620860 568420265 /nfs/dbraw/zinc/42/02/65/568420265.db2.gz UXIUKUOMRNXFMW-UHFFFAOYSA-N 1 0 314.454 3.544 50 30 DHEARO C#CCCC1(CCC(=O)Nc2ccc3c(c2)CC[C@@H]3[NH+](C)C)N=N1 ZINC000952882246 1032669208 /nfs/dbraw/zinc/66/92/08/1032669208.db2.gz SQDMISCUJJKCNF-KRWDZBQOSA-N 1 0 324.428 3.530 50 30 DHEARO C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCC[NH2+]C2 ZINC000299780313 1023302756 /nfs/dbraw/zinc/30/27/56/1023302756.db2.gz ABMFJHXCDDYWRC-UHFFFAOYSA-N 1 0 313.422 3.608 50 30 DHEARO CN(C)c1cc[n+](Cc2ccc(-c3ccccc3C#N)cc2)cc1 ZINC000044792394 1023513177 /nfs/dbraw/zinc/51/31/77/1023513177.db2.gz GDUHCHAYFTXOAP-UHFFFAOYSA-N 1 0 314.412 3.627 50 30 DHEARO CC(C)(C(=NO)c1ccccc1)[N+](=O)C=CCc1ccccc1 ZINC000885818838 1025391409 /nfs/dbraw/zinc/39/14/09/1025391409.db2.gz DUVWHHHGTSBEJF-RDDHNXAPSA-N 1 0 308.381 3.938 50 30 DHEARO N#Cc1ccc(C[N@@H+]2CCC[C@@H](c3nccn3CC3CC3)C2)cc1 ZINC000082107852 192356603 /nfs/dbraw/zinc/35/66/03/192356603.db2.gz PNOMBVQOOMRNDU-LJQANCHMSA-N 1 0 320.440 3.544 50 30 DHEARO C=CCC[C@@H]([NH2+][C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccco1 ZINC000225633072 186284801 /nfs/dbraw/zinc/28/48/01/186284801.db2.gz HFAWPFKHUHUHME-HUUCEWRRSA-N 1 0 320.433 3.886 50 30 DHEARO C=CC[C@@H]1Nc2ccccc2[C@H]1C[C@@H]([NH3+])C(O)(CC=C)CC=C ZINC000222301381 201608262 /nfs/dbraw/zinc/60/82/62/201608262.db2.gz SODVTAFKCBYHBN-ZIFCJYIRSA-N 1 0 312.457 3.741 50 30 DHEARO CCC[C@@H](NC(=O)C[n+]1ccc2ccccc2c1)c1ccccc1 ZINC000029316572 257269470 /nfs/dbraw/zinc/26/94/70/257269470.db2.gz WXORUNIRVOMYGK-HXUWFJFHSA-O 1 0 319.428 3.785 50 30 DHEARO C=CCc1cc(Cl)ccc1OCCC[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000020167625 519131855 /nfs/dbraw/zinc/13/18/55/519131855.db2.gz UALLEIYZPNUKFS-HUUCEWRRSA-N 1 0 323.864 3.947 50 30 DHEARO CC[C@@H](C)NC(=[NH2+])NCC1(c2cccc(Cl)c2)CCCC1 ZINC000058184815 521900402 /nfs/dbraw/zinc/90/04/02/521900402.db2.gz CLZGTSSVHRUBDX-CYBMUJFWSA-N 1 0 307.869 3.855 50 30 DHEARO COc1ccc(C/[NH+]=C/c2ccc(OC3CSC3)cc2)cc1 ZINC000000267918 523865465 /nfs/dbraw/zinc/86/54/65/523865465.db2.gz LYKOUTVVAGHFMK-YBFXNURJSA-N 1 0 313.422 3.809 50 30 DHEARO Cc1cccc(C(=O)ON=C2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000000478462 524224436 /nfs/dbraw/zinc/22/44/36/524224436.db2.gz GHPHGYNGVXEOGX-UHFFFAOYSA-N 1 0 322.408 3.804 50 30 DHEARO CCO[C@H](C)c1nc(CN(C)Cc2ccc(C#N)cc2)cs1 ZINC000071914905 563341974 /nfs/dbraw/zinc/34/19/74/563341974.db2.gz FSBJMCHMIAQFPY-CYBMUJFWSA-N 1 0 315.442 3.744 50 30 DHEARO O[C@](CC#CC[NH+]1CCCCC1)(c1ccccc1)C1CCCC1 ZINC000002267277 563842287 /nfs/dbraw/zinc/84/22/87/563842287.db2.gz JCTUOTWJAALIQX-OAQYLSRUSA-N 1 0 311.469 3.944 50 30 DHEARO CC(C)(CCC#N)CNc1cccc(C[NH+]2CCSCC2)c1 ZINC000095428864 563931608 /nfs/dbraw/zinc/93/16/08/563931608.db2.gz FNMMRHTYJXHTFC-UHFFFAOYSA-N 1 0 317.502 3.977 50 30 DHEARO N#Cc1ccc(C[NH2+]CCc2coc(-c3ccc(F)cc3)n2)cc1 ZINC000078553590 563961223 /nfs/dbraw/zinc/96/12/23/563961223.db2.gz HRCPYQHUSDETGS-UHFFFAOYSA-N 1 0 321.355 3.685 50 30 DHEARO C=CC[NH+](CC=C)[C@@H]1CCC(=O)N(Cc2ccccc2C)CC1 ZINC000012099248 1019856449 /nfs/dbraw/zinc/85/64/49/1019856449.db2.gz CLYXLSGBLFGUHN-LJQANCHMSA-N 1 0 312.457 3.550 50 30 DHEARO C=C(C)C[N@@H+](CC)[C@@H]1CCC(=O)N(Cc2ccccc2F)CC1 ZINC000012150241 1019919224 /nfs/dbraw/zinc/91/92/24/1019919224.db2.gz BLBXSRLDCJOLLY-QGZVFWFLSA-N 1 0 318.436 3.605 50 30 DHEARO Cc1sc[n+](CC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c1C ZINC000102133408 1021928903 /nfs/dbraw/zinc/92/89/03/1021928903.db2.gz KNMOZUAZQOANPP-VBNZEHGJSA-N 1 0 310.483 3.656 50 30 DHEARO CC[C@@H](C#N)c1nc(-c2cccc(C[NH+]3CCCCC3)c2)no1 ZINC000585133307 1029824282 /nfs/dbraw/zinc/82/42/82/1029824282.db2.gz FIHPLCQMKOCGHD-HNNXBMFYSA-N 1 0 310.401 3.740 50 30 DHEARO Cc1nc(-c2ccccc2)sc1C(=O)/C=C/c1ccc[n+](C)c1 ZINC000004014686 181062310 /nfs/dbraw/zinc/06/23/10/181062310.db2.gz CIFDYXMUISTBCR-ZHACJKMWSA-N 1 0 321.425 3.839 50 30 DHEARO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](C[NH+]4CCCCC4)[C@@H]3C[C@@H]12 ZINC000004074013 181069489 /nfs/dbraw/zinc/06/94/89/181069489.db2.gz CVMLXNCFHILZJB-ZYNAIFEFSA-N 1 0 317.473 3.787 50 30 biogenic DHEARO CCSc1nc2c(c(-c3cccs3)c1C#N)C[N@H+](C)CC2 ZINC000019889283 182160819 /nfs/dbraw/zinc/16/08/19/182160819.db2.gz QFJBVRDZXJNHFR-UHFFFAOYSA-N 1 0 315.467 3.782 50 30 DHEARO N#Cc1cc([N+](=O)[O-])ccc1Nc1cccc(C[NH+]2CCCC2)c1 ZINC000032911765 182678186 /nfs/dbraw/zinc/67/81/86/182678186.db2.gz PGURARCXHMMCSH-UHFFFAOYSA-N 1 0 322.368 3.806 50 30 DHEARO N#Cc1ccccc1C[NH+]1CCC([C@H](O)c2ccccc2)CC1 ZINC000041841347 183222338 /nfs/dbraw/zinc/22/23/38/183222338.db2.gz GTPWSULUMXRMGN-HXUWFJFHSA-N 1 0 306.409 3.504 50 30 DHEARO CCOC(=O)C[N+]1(C[C@@H]2[C@H](C)C=C(C)C[C@@H]2C)CCCCC1 ZINC000226784981 257260242 /nfs/dbraw/zinc/26/02/42/257260242.db2.gz STWYYIRIFPLEOS-FGTMMUONSA-N 1 0 308.486 3.789 50 30 DHEARO C=C[C@H]1C[NH2+]CC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc21 ZINC000001583683 337381289 /nfs/dbraw/zinc/38/12/89/337381289.db2.gz DKRSEIPLAZTSFD-LSDHHAIUSA-N 1 0 324.424 3.618 50 30 in-man DHEARO C=CCc1cccc(Cl)c1OCCCC[NH+]1CCOCC1 ZINC000020653232 519143081 /nfs/dbraw/zinc/14/30/81/519143081.db2.gz HNYYFRLSJWBRSX-UHFFFAOYSA-N 1 0 309.837 3.560 50 30 DHEARO CC[C@H](C)NC(=[NH2+])NCc1ccc(N(C)C2CCCCC2)cc1 ZINC000058381173 523820722 /nfs/dbraw/zinc/82/07/22/523820722.db2.gz KROPJHRFBYIKBB-HNNXBMFYSA-N 1 0 316.493 3.658 50 30 DHEARO Cc1ccc(CN=C2Nc3ccccc3NC23CC[NH2+]CC3)cc1 ZINC000032918783 524225945 /nfs/dbraw/zinc/22/59/45/524225945.db2.gz NEICHFPOTDRFQD-UHFFFAOYSA-N 1 0 320.440 3.553 50 30 DHEARO Cc1ccc(C(=[NH2+])NOC(=O)C=Cc2ccccc2Cl)cc1 ZINC000006840238 525943303 /nfs/dbraw/zinc/94/33/03/525943303.db2.gz SNPPNOPXXQLBCS-ZHACJKMWSA-N 1 0 314.772 3.525 50 30 DHEARO Cc1n(C(F)F)c2ccccc2[n+]1CC(=O)c1cccs1 ZINC000002581697 563310674 /nfs/dbraw/zinc/31/06/74/563310674.db2.gz SRQOQYFZVNDLKS-UHFFFAOYSA-N 1 0 307.345 3.577 50 30 DHEARO Cc1n(C)c2ccccc2[n+]1CC(=O)c1ccc2ccccc2c1 ZINC000002922018 563318082 /nfs/dbraw/zinc/31/80/82/563318082.db2.gz KJCBLHMWISJPSK-UHFFFAOYSA-N 1 0 315.396 3.810 50 30 DHEARO CC(C)(C)C(=O)Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C ZINC000000180759 563575649 /nfs/dbraw/zinc/57/56/49/563575649.db2.gz BDKPEEWOMYLNOO-UHFFFAOYSA-N 1 0 319.474 3.764 50 30 DHEARO C[C@@H]([NH2+][C@@H](c1ccccc1)C1CC1)C(=O)Nc1cccc(C#N)c1 ZINC000012673338 563809373 /nfs/dbraw/zinc/80/93/73/563809373.db2.gz ZPVDAZBVEQOKOY-KUHUBIRLSA-N 1 0 319.408 3.626 50 30 DHEARO C=CCn1cc(CN2CCC[C@H]2c2cc(C(C)C)on2)c(C)n1 ZINC000055087993 563815742 /nfs/dbraw/zinc/81/57/42/563815742.db2.gz JCAVQPQEXYNUQR-KRWDZBQOSA-N 1 0 314.433 3.826 50 30 DHEARO C=C(C)COc1cccc(C[NH2+]Cc2ccc3c(c2)OCO3)c1 ZINC000055108195 563816516 /nfs/dbraw/zinc/81/65/16/563816516.db2.gz DWPAJGIMVMDLQH-UHFFFAOYSA-N 1 0 311.381 3.660 50 30 DHEARO C[C@@H](c1ccc(C#N)cc1)[N@@H+]1CCC[C@H](c2noc(C3CC3)n2)C1 ZINC000084651517 563829149 /nfs/dbraw/zinc/82/91/49/563829149.db2.gz UNIWKXYEIBSUPQ-GUYCJALGSA-N 1 0 322.412 3.759 50 30 DHEARO C[C@@H]1CCCC[N@@H+]1CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000001234568 563841058 /nfs/dbraw/zinc/84/10/58/563841058.db2.gz YRJGDOGTIIGTTP-LJQANCHMSA-N 1 0 319.448 3.800 50 30 DHEARO CCc1ccc([C@H](CNc2oc(C)nc2C#N)[NH+]2CCCC2)cc1 ZINC000238923568 563904365 /nfs/dbraw/zinc/90/43/65/563904365.db2.gz OVHQUYUFTOZPMI-SFHVURJKSA-N 1 0 324.428 3.666 50 30 DHEARO CC(C)n1ccnc1[C@@H]1CCC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000095362912 563931220 /nfs/dbraw/zinc/93/12/20/563931220.db2.gz YNVSAWHDCNIGIP-GOSISDBHSA-N 1 0 308.429 3.715 50 30 DHEARO N#Cc1cc(C[NH2+]CC[C@H](c2ccco2)c2ccc(F)cc2)c[nH]1 ZINC000952966273 1032673018 /nfs/dbraw/zinc/67/30/18/1032673018.db2.gz INIJTUDCGZMJHZ-SFHVURJKSA-N 1 0 323.371 3.930 50 30 DHEARO OCC#Cc1csc(C[N@@H+]2CCCCC[C@H]2c2ccco2)c1 ZINC000828644626 1020838442 /nfs/dbraw/zinc/83/84/42/1020838442.db2.gz ODCUUVHOSIOWSG-KRWDZBQOSA-N 1 0 315.438 3.802 50 30 DHEARO C[NH+](C)Cc1ccc(C(=O)/C=C/c2cnc(C(C)(C)C)nc2)cc1 ZINC000585136140 1022999107 /nfs/dbraw/zinc/99/91/07/1022999107.db2.gz SKVPWBAMEVRSCX-DHZHZOJOSA-N 1 0 323.440 3.732 50 30 DHEARO CCCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccccc1 ZINC000003667100 181044124 /nfs/dbraw/zinc/04/41/24/181044124.db2.gz HHVNFMJRWCPFHS-HIXWQLQUSA-N 1 0 322.499 3.854 50 30 DHEARO OC(C#CC[NH+]1CCCCCC1)(c1ccccc1)c1ccccc1 ZINC000004164263 181079973 /nfs/dbraw/zinc/07/99/73/181079973.db2.gz MQBPAVQBUDRCEI-UHFFFAOYSA-N 1 0 319.448 3.802 50 30 DHEARO C=CC[C@@]1(CO)CCC[N@H+](Cc2cc(C3CCCCC3)no2)C1 ZINC000091416956 193052713 /nfs/dbraw/zinc/05/27/13/193052713.db2.gz WJWKHZJHBNARQS-LJQANCHMSA-N 1 0 318.461 3.873 50 30 DHEARO C[NH+](C)CCC[C@@]1(c2ccc(F)cc2)OCc2ccc(C#N)cc21 ZINC000261508584 203073502 /nfs/dbraw/zinc/07/35/02/203073502.db2.gz UVTKXTHVLCYUJL-FQEVSTJZSA-N 1 0 324.399 3.813 50 30 DHEARO COc1ccc2[nH]c(C)c(CC[NH2+]Cc3ccc(C#N)cc3)c2c1 ZINC000019848663 182156282 /nfs/dbraw/zinc/15/62/82/182156282.db2.gz LUYAOUGNIDTIGI-UHFFFAOYSA-N 1 0 319.408 3.689 50 30 DHEARO CCOc1cc2c(cc1OCC)[C@@H](c1ccc(C#N)cc1)[NH2+]CC2 ZINC000019848567 182156517 /nfs/dbraw/zinc/15/65/17/182156517.db2.gz KRCUAJDZUQDXRN-HXUWFJFHSA-N 1 0 322.408 3.591 50 30 DHEARO CCOc1cc2c(cc1C[NH2+]Cc1cccc(C#N)c1)O[C@@H](C)C2 ZINC000022817824 182335529 /nfs/dbraw/zinc/33/55/29/182335529.db2.gz SEUQLHMVGFJJPM-AWEZNQCLSA-N 1 0 322.408 3.570 50 30 DHEARO C=C(C)C[N@@H+](CC)Cc1cc(Br)cc(OC)c1O ZINC000023281667 182355881 /nfs/dbraw/zinc/35/58/81/182355881.db2.gz PAIJODIZQFRXEE-UHFFFAOYSA-N 1 0 314.223 3.561 50 30 DHEARO O=C(/C=C\[n+]1cccc(Cl)c1)c1ccc(Br)cc1 ZINC000033374003 182707418 /nfs/dbraw/zinc/70/74/18/182707418.db2.gz NSUQHZHHIWCVFF-CLFYSBASSA-N 1 0 323.597 3.744 50 30 DHEARO N#Cc1c(F)cccc1NC1CC[NH+](CC2CCCC2)CC1 ZINC000063282682 184280319 /nfs/dbraw/zinc/28/03/19/184280319.db2.gz GZVGIKIOKAULGO-UHFFFAOYSA-N 1 0 301.409 3.764 50 30 DHEARO N#Cc1cccc(C[NH2+][C@H](c2ccc3c(c2)OCCO3)C2CC2)c1 ZINC000065473634 184350983 /nfs/dbraw/zinc/35/09/83/184350983.db2.gz AXAKPISFINWYHI-FQEVSTJZSA-N 1 0 320.392 3.570 50 30 DHEARO C[C@@H]([NH2+]C[C@@H]1CCOC1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000328587282 533422904 /nfs/dbraw/zinc/42/29/04/533422904.db2.gz VCUIXGXVHYDHDE-WBVHZDCISA-N 1 0 306.409 3.912 50 30 DHEARO Cc1cc(C)c(C(=O)C[n+]2cccc(Br)c2)c(C)c1 ZINC000001764043 331467762 /nfs/dbraw/zinc/46/77/62/331467762.db2.gz COGNANLAKKCYIO-UHFFFAOYSA-N 1 0 319.222 3.545 50 30 DHEARO C[C@@H]([NH2+]Cc1cccc(-c2cnn(C)c2)c1)c1ccc(C#N)cc1 ZINC000371258689 336898715 /nfs/dbraw/zinc/89/87/15/336898715.db2.gz PIKYSUXDCLJRSX-OAHLLOKOSA-N 1 0 316.408 3.810 50 30 DHEARO C[C@@H]1C[N@H+](Cc2ccc(-c3ccccc3C#N)cc2)[C@H](C)CO1 ZINC000034892238 563795488 /nfs/dbraw/zinc/79/54/88/563795488.db2.gz LSLJPLIQOKNCNR-HZPDHXFCSA-N 1 0 306.409 3.834 50 30 DHEARO C=CCN(Cc1ccccc1C)C(=O)CC[C@@H]1CCC[N@@H+](C)C1 ZINC000055196557 563816626 /nfs/dbraw/zinc/81/66/26/563816626.db2.gz BYYGONRLGBJDND-SFHVURJKSA-N 1 0 314.473 3.632 50 30 DHEARO C=CCC(=O)N[C@@H]1CCC[N@@H+](Cc2ccc(CC(C)C)cc2)C1 ZINC000015080763 563839703 /nfs/dbraw/zinc/83/97/03/563839703.db2.gz XUADOJIZZSZGRO-LJQANCHMSA-N 1 0 314.473 3.542 50 30 DHEARO O=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccc(Cl)cc1 ZINC000003121747 563847339 /nfs/dbraw/zinc/84/73/39/563847339.db2.gz FHTMGNHYDOGBKJ-UHFFFAOYSA-N 1 0 309.776 3.572 50 30 DHEARO N#Cc1ccc(C[NH+]2CCC([C@@H](O)c3ccccc3)CC2)cc1 ZINC000026115069 563850982 /nfs/dbraw/zinc/85/09/82/563850982.db2.gz HYLYCTIOUULIQS-FQEVSTJZSA-N 1 0 306.409 3.504 50 30 DHEARO C=CCC[C@H]([NH2+]C[C@@H]1CCN(CC(F)(F)F)C1)c1ccco1 ZINC000170615976 563908460 /nfs/dbraw/zinc/90/84/60/563908460.db2.gz WWYMIFUJPNLSQH-KBPBESRZSA-N 1 0 316.367 3.761 50 30 DHEARO Cc1[nH]c2ccccc2c1C=Nc1ccc(N2CC[NH2+]CC2)cc1 ZINC000252634847 563920195 /nfs/dbraw/zinc/92/01/95/563920195.db2.gz WRTIQHNAZNGOGP-UHFFFAOYSA-N 1 0 318.424 3.637 50 30 DHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+](CC)CC)[C@H]3C[C@@H]12 ZINC000012660607 563928924 /nfs/dbraw/zinc/92/89/24/563928924.db2.gz OBAKKTVMRMEPTM-DIKXUDHVSA-N 1 0 305.462 3.642 50 30 biogenic DHEARO N#Cc1ccc(C(=O)c2ccccc2C[NH+]2CCCCC2)cc1 ZINC000002515496 563938475 /nfs/dbraw/zinc/93/84/75/563938475.db2.gz PJGYRYSKLNLHHH-UHFFFAOYSA-N 1 0 304.393 3.775 50 30 DHEARO