smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)[C@H]1CCC[N@H+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)C1 ZINC000007436814 204241660 /nfs/dbraw/zinc/24/16/60/204241660.db2.gz CSHNGKOMAPCEDA-AWEZNQCLSA-N 1 0 389.521 3.102 40 30 GGEBRO C#CCC(C)(C)OC[C@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000028295172 518246062 /nfs/dbraw/zinc/24/60/62/518246062.db2.gz FKNHQHYQWWRDFL-GOSISDBHSA-N 1 0 384.442 3.007 40 30 GGEBRO C#CCC(C)(C)OC[C@@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000028295170 518247340 /nfs/dbraw/zinc/24/73/40/518247340.db2.gz FKNHQHYQWWRDFL-SFHVURJKSA-N 1 0 384.442 3.007 40 30 GGEBRO C#CCOc1cccc(C[N@H+]2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)c1 ZINC000012667736 518330586 /nfs/dbraw/zinc/33/05/86/518330586.db2.gz UGJZOXLPQUEIHH-SFHVURJKSA-N 1 0 375.476 3.012 40 30 GGEBRO C[NH+]1CCC(N=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)CC1 ZINC000006949815 523748571 /nfs/dbraw/zinc/74/85/71/523748571.db2.gz BWCWOFAWDHAFPT-UHFFFAOYSA-N 1 0 380.500 3.099 40 30 GGEBRO COc1cccc(C/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\O)c1 ZINC000036025449 525847659 /nfs/dbraw/zinc/84/76/59/525847659.db2.gz ZAEQKAIPFRJKNP-OZHVRZOASA-N 1 0 398.459 3.425 40 30 biogenic GGEBRO COc1cccc(C/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\O)c1 ZINC000033632604 525847951 /nfs/dbraw/zinc/84/79/51/525847951.db2.gz ZAEQKAIPFRJKNP-RPNTZMPASA-N 1 0 398.459 3.425 40 30 biogenic GGEBRO O[C@@H](C[NH2+]Cc1ccccc1)COCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100238849 527652534 /nfs/dbraw/zinc/65/25/34/527652534.db2.gz JCPBHMJKUXYFQE-NSHDSACASA-N 1 0 395.290 3.325 40 30 GGEBRO C#CCOc1ccc(C[NH+]2CCC(O)(c3ccccc3OC)CC2)cc1OC ZINC000012344315 570237098 /nfs/dbraw/zinc/23/70/98/570237098.db2.gz HSQMMPNMVICBFN-UHFFFAOYSA-N 1 0 381.472 3.199 40 30 GGEBRO Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H]3c4ccccc4[C@@H]2c2cccc[n+]23)cc1 ZINC000001564570 570265036 /nfs/dbraw/zinc/26/50/36/570265036.db2.gz KEFABQULSGVEPI-BHDDXSALSA-N 1 0 378.473 3.495 40 30 GGEBRO COc1ccccc1C[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@@H]21 ZINC000006623806 570323080 /nfs/dbraw/zinc/32/30/80/570323080.db2.gz AQSSCMNLIVYIHH-GYQXVMMRSA-N 1 0 385.504 3.312 40 30 GGEBRO C[C@@H](c1ccccc1)N1C[C@]2(CC1=O)COCC[N@H+](Cc1ccc(C#N)cc1)C2 ZINC000585104790 570710993 /nfs/dbraw/zinc/71/09/93/570710993.db2.gz TWBLZXWLWKVNCN-YADARESESA-N 1 0 389.499 3.370 40 30 GGEBRO N#Cc1cccc(C[N@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3cccnc3)c4=O)C2)c1 ZINC000020503261 575369699 /nfs/dbraw/zinc/36/96/99/575369699.db2.gz UIJGKVJKZOIJNU-PZJWPPBQSA-N 1 0 382.467 3.401 40 30 biogenic,in-vitro GGEBRO N#Cc1cccc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(-c5cccnc5)c43)C2)c1 ZINC000020503458 575369920 /nfs/dbraw/zinc/36/99/20/575369920.db2.gz XMHIBLXWEUYDBY-PZJWPPBQSA-N 1 0 382.467 3.401 40 30 biogenic,in-vitro GGEBRO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]Cc1ccc2c(c1)OCO2 ZINC000004086372 1398379410 /nfs/dbraw/zinc/37/94/10/1398379410.db2.gz SUPCUEQUOHUVAQ-FBQPOFABSA-N 1 0 399.487 3.032 40 30 GGEBRO COc1ccccc1CC[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@H]12 ZINC000012661907 1399051896 /nfs/dbraw/zinc/05/18/96/1399051896.db2.gz LKIBGRZTZMJKEF-NHRUYKIRSA-N 1 0 399.531 3.354 40 30 biogenic GGEBRO Cc1ccc(C[N@@H+]2CCC[C@]3(CCN(S(=O)(=O)c4ccc(C#N)cc4)C3)C2)o1 ZINC000096215936 1410325938 /nfs/dbraw/zinc/32/59/38/1410325938.db2.gz PGIQDXMMVMBLSU-NRFANRHFSA-N 1 0 399.516 3.137 40 30 GGEBRO COc1cccc(C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=NO)c1 ZINC000252679225 1433864157 /nfs/dbraw/zinc/86/41/57/1433864157.db2.gz JRQDNYRAOVPLFL-QGZVFWFLSA-N 1 0 384.432 3.230 40 30 biogenic GGEBRO C[N@@+]1(CC(=O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](O)c1ccccc1)C2 ZINC000261506655 231043596 /nfs/dbraw/zinc/04/35/96/231043596.db2.gz REFUXNZBPJQVLU-SRVLBJBBSA-N 1 0 394.491 3.286 40 30 GGEBRO C[N@+]1(CC(=O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](O)c1ccccc1)C2 ZINC000261506652 231043639 /nfs/dbraw/zinc/04/36/39/231043639.db2.gz REFUXNZBPJQVLU-CMQAHMCDSA-N 1 0 394.491 3.286 40 30 GGEBRO C=CCc1cc(C[NH+]2CCC(O)(c3ccc4c(c3)OCO4)CC2)cc(OC)c1O ZINC000012188196 206245420 /nfs/dbraw/zinc/24/54/20/206245420.db2.gz GBVNMJMRMHSZBN-UHFFFAOYSA-N 1 0 397.471 3.342 40 30 GGEBRO C=CCc1cc(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc(OCC)c1O ZINC000012117012 206245479 /nfs/dbraw/zinc/24/54/79/206245479.db2.gz FLOPHNDMROQXBZ-LIMIJEPZSA-N 1 0 397.519 3.268 40 30 GGEBRO C=CCc1cc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)ccc1OC ZINC000216945643 206257234 /nfs/dbraw/zinc/25/72/34/206257234.db2.gz ZMCAZHVRLVGOTI-UHFFFAOYSA-N 1 0 379.504 3.106 40 30 GGEBRO C=CCc1cccc(C[N@H+]2CCc3nc4c(C)csc4c(=O)n3CC2)c1O ZINC000019240326 206251535 /nfs/dbraw/zinc/25/15/35/206251535.db2.gz DFOCGABMSKARIF-UHFFFAOYSA-N 1 0 381.501 3.259 40 30 GGEBRO C[N+](C)(C)CC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1 ZINC000001885186 206392672 /nfs/dbraw/zinc/39/26/72/206392672.db2.gz XVRIBDYTBGKOAX-UHFFFAOYSA-O 1 0 376.274 3.325 40 30 GGEBRO CC(C)N(CC[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21)C(C)C ZINC000020612397 207207218 /nfs/dbraw/zinc/20/72/18/207207218.db2.gz MJHAVTISRMMQFD-MTMVXOAJSA-N 1 0 392.584 3.222 40 30 GGEBRO C[NH+]1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1 ZINC000029039473 207353950 /nfs/dbraw/zinc/35/39/50/207353950.db2.gz UUPPIQKPNBIUKY-UHFFFAOYSA-N 1 0 393.491 3.146 40 30 in-vitro GGEBRO C=CCOc1c(Br)cc(C[NH2+][C@@H](C)C(=O)NCCC)cc1OCC ZINC000014157529 208788444 /nfs/dbraw/zinc/78/84/44/208788444.db2.gz FVSYUHCYOCECDO-ZDUSSCGKSA-N 1 0 399.329 3.417 40 30 GGEBRO COc1cccc(N2CC[NH+](C3CCN(Cc4ccc(C#N)s4)CC3)CC2)c1 ZINC000244983807 209027804 /nfs/dbraw/zinc/02/78/04/209027804.db2.gz IRUHGKVVKZGFES-UHFFFAOYSA-N 1 0 396.560 3.415 40 30 GGEBRO C#CC(C)(C)OC[C@H](O)C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCCCC1 ZINC000226071968 518238754 /nfs/dbraw/zinc/23/87/54/518238754.db2.gz JYXDBVZAONXORJ-HXUWFJFHSA-N 1 0 375.489 3.275 40 30 GGEBRO C=C(C)Cn1nc(C)c(-c2cc(C(=O)NCC[N@@H+](C)C3CCCCC3)[nH]n2)c1C ZINC000019578006 518642578 /nfs/dbraw/zinc/64/25/78/518642578.db2.gz CAKWBULIXNGWTH-UHFFFAOYSA-N 1 0 398.555 3.460 40 30 GGEBRO C=CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(SC)c1 ZINC000012601822 518742108 /nfs/dbraw/zinc/74/21/08/518742108.db2.gz RPKAWTYZQZHKCV-JENIJYKNSA-N 1 0 388.581 3.358 40 30 biogenic,in-vitro GGEBRO C=CCn1c2ccccc2nc1N1CCC(C(=O)NC[C@@H]2CCC[N@H+]2CC)CC1 ZINC000019527228 519268028 /nfs/dbraw/zinc/26/80/28/519268028.db2.gz RGWJDQDNWMDRMW-IBGZPJMESA-N 1 0 395.551 3.039 40 30 GGEBRO C=CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)N1CCN(C)CC1)C2 ZINC000049171866 519282611 /nfs/dbraw/zinc/28/26/11/519282611.db2.gz ANMMIERXEPKFIR-SFTDATJTSA-N 1 0 394.563 3.203 40 30 biogenic,in-vitro GGEBRO CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)N1CCOCC1)C2 ZINC000049171732 519346408 /nfs/dbraw/zinc/34/64/08/519346408.db2.gz GZPJHZWJGQNMPM-SFTDATJTSA-N 1 0 393.531 3.125 40 30 biogenic,in-vitro GGEBRO CN(CCC#N)c1ccc(C[NH2+]C[C@H]2CN(Cc3ccccc3)CCO2)cc1 ZINC000009338990 522672743 /nfs/dbraw/zinc/67/27/43/522672743.db2.gz KRWTWZSWUMUXAB-QHCPKHFHSA-N 1 0 378.520 3.027 40 30 GGEBRO C=CCOc1cccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000225777165 526920720 /nfs/dbraw/zinc/92/07/20/526920720.db2.gz YSDUGWGPJZUYDE-UHFFFAOYSA-N 1 0 396.560 3.490 40 30 GGEBRO C#CCOc1cccc(C[NH+]2CCC(NC(C)=O)(c3ccccc3F)CC2)c1 ZINC000012293011 570236079 /nfs/dbraw/zinc/23/60/79/570236079.db2.gz VIHZVHSJYVBWCY-UHFFFAOYSA-N 1 0 380.463 3.465 40 30 GGEBRO C#CCOc1ccc(C[NH+]2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)cc1 ZINC000012344194 570236740 /nfs/dbraw/zinc/23/67/40/570236740.db2.gz FKQYYVFAKOTRKN-UHFFFAOYSA-N 1 0 380.463 3.465 40 30 GGEBRO N#Cc1ccc(Nc2nc([C@@H]3CCC[N@H+](Cc4ccccn4)C3)cs2)cn1 ZINC000585295289 570275276 /nfs/dbraw/zinc/27/52/76/570275276.db2.gz TUESRDCVJVXNSG-OAHLLOKOSA-N 1 0 376.489 3.350 40 30 GGEBRO N#CCC(=O)Nc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1 ZINC000013022209 570419389 /nfs/dbraw/zinc/41/93/89/570419389.db2.gz CSEKTMKIQCOIQX-UHFFFAOYSA-N 1 0 390.487 3.455 40 30 GGEBRO Cc1cc(C[N@@H+]2CCC[C@@]3(CCCN3C(=O)c3ccc(C#N)cc3)CC2)n(C)n1 ZINC000585100652 570710750 /nfs/dbraw/zinc/71/07/50/570710750.db2.gz RWKFZGIMGNPGGX-HSZRJFAPSA-N 1 0 391.519 3.261 40 30 GGEBRO Cc1cc(C[N@@H+]2CCC[C@]3(CCCN3C(=O)c3ccc(C#N)cc3)CC2)n(C)n1 ZINC000585100653 570710797 /nfs/dbraw/zinc/71/07/97/570710797.db2.gz RWKFZGIMGNPGGX-QHCPKHFHSA-N 1 0 391.519 3.261 40 30 GGEBRO C[C@H](c1ccccc1)N1C[C@]2(CC1=O)COCC[N@H+](Cc1ccc(C#N)cc1)C2 ZINC000585104789 570710914 /nfs/dbraw/zinc/71/09/14/570710914.db2.gz TWBLZXWLWKVNCN-NTKDMRAZSA-N 1 0 389.499 3.370 40 30 GGEBRO N#Cc1ccc(Nc2nc(C3CC[NH+](Cc4ccccn4)CC3)cs2)cn1 ZINC000585294955 570718259 /nfs/dbraw/zinc/71/82/59/570718259.db2.gz LSYNKAWSCCHBDF-UHFFFAOYSA-N 1 0 376.489 3.350 40 30 GGEBRO N#Cc1ccc(Nc2nc(C3CC[NH+](Cc4ccncc4)CC3)cs2)cn1 ZINC000585295445 570718818 /nfs/dbraw/zinc/71/88/18/570718818.db2.gz ZLULWPJOOZSJBT-UHFFFAOYSA-N 1 0 376.489 3.350 40 30 GGEBRO COc1cccc(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N/O)c1 ZINC000106536712 570746616 /nfs/dbraw/zinc/74/66/16/570746616.db2.gz JRQDNYRAOVPLFL-FIOICXDGSA-N 1 0 384.432 3.230 40 30 GGEBRO Cc1nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]c(=O)c1CC#N ZINC000013639838 570863246 /nfs/dbraw/zinc/86/32/46/570863246.db2.gz RIZRNZRPBAOVLJ-UHFFFAOYSA-N 1 0 399.498 3.056 40 30 GGEBRO COc1c2c(cc3c1[C@H](C/C(=N/O)[C@H]1CCOC(C)(C)C1)[N@H+](C)CC3)OCO2 ZINC000005727749 570905465 /nfs/dbraw/zinc/90/54/65/570905465.db2.gz MBZNYRATEUMHTI-HZKZJNNCSA-N 1 0 390.480 3.378 40 30 biogenic GGEBRO COc1ccccc1NC(=O)CC[N@@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000025934010 571002189 /nfs/dbraw/zinc/00/21/89/571002189.db2.gz JMFVQZNIXLIPSZ-UHFFFAOYSA-N 1 0 392.503 3.103 40 30 GGEBRO C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]Cc1ccc2c(c1)OCO2 ZINC000004086379 1398379120 /nfs/dbraw/zinc/37/91/20/1398379120.db2.gz SUPCUEQUOHUVAQ-IWAAMPASSA-N 1 0 399.487 3.032 40 30 GGEBRO CCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)OCC ZINC000059155625 1407916166 /nfs/dbraw/zinc/91/61/66/1407916166.db2.gz XJTMYVOVQZMMKX-KRWDZBQOSA-N 1 0 384.565 3.009 40 30 GGEBRO CCO/C=N/S(=O)(=O)c1ccc(N2CC=C(c3ccc(Cl)cc3)[NH2+]2)cc1 ZINC000255189437 1433878170 /nfs/dbraw/zinc/87/81/70/1433878170.db2.gz PWWHQPSHHXCYLM-DEDYPNTBSA-N 1 0 391.880 3.459 40 30 GGEBRO Cc1nc(C2CC[NH+](Cc3cccc(C#N)c3)CC2)nc(N2CCOCC2)c1C ZINC000019555312 210260634 /nfs/dbraw/zinc/26/06/34/210260634.db2.gz MIPUBQAJOVJJFV-UHFFFAOYSA-N 1 0 391.519 3.181 40 30 GGEBRO Cc1ccc(S(=O)(=O)O[C@H]2C[C@H]3c4ccccc4[C@@H]2c2cccc[n+]23)cc1 ZINC000005120987 209571240 /nfs/dbraw/zinc/57/12/40/209571240.db2.gz KEFABQULSGVEPI-FDFHNCONSA-N 1 0 378.473 3.495 40 30 GGEBRO Cn1c(/C=C2\CCc3cc(OCC[NH+]4CCCC4)ccc3C2=O)ncc1[N+](=O)[O-] ZINC000001562701 209332020 /nfs/dbraw/zinc/33/20/20/209332020.db2.gz OYUDSPXGVQGDNZ-DTQAZKPQSA-N 1 0 396.447 3.015 40 30 GGEBRO C=CCOc1c(Br)cc(C[NH2+][C@H](C)C(=O)NCCC)cc1OCC ZINC000014157526 211704640 /nfs/dbraw/zinc/70/46/40/211704640.db2.gz FVSYUHCYOCECDO-CYBMUJFWSA-N 1 0 399.329 3.417 40 30 GGEBRO C#CC(C)(C)OC[C@@H](O)C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCCCC1 ZINC000226071956 518239140 /nfs/dbraw/zinc/23/91/40/518239140.db2.gz JYXDBVZAONXORJ-FQEVSTJZSA-N 1 0 375.489 3.275 40 30 GGEBRO C#CCN(CC(=O)N[C@@H](C)c1cc(OC)ccc1OC)Cc1ccc(C)cc1 ZINC000060099524 518255182 /nfs/dbraw/zinc/25/51/82/518255182.db2.gz KLOPUTNULNLTQG-SFHVURJKSA-N 1 0 380.488 3.325 40 30 GGEBRO C#CCOc1cccc(C[N@H+]2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)c1 ZINC000012667730 518331228 /nfs/dbraw/zinc/33/12/28/518331228.db2.gz UGJZOXLPQUEIHH-GOSISDBHSA-N 1 0 375.476 3.012 40 30 GGEBRO C=CCN1CCN(C(=O)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H](CC(C)C)[NH2+]2)CC1 ZINC000049172021 518864247 /nfs/dbraw/zinc/86/42/47/518864247.db2.gz QJPNGVVPSYDWRR-SFTDATJTSA-N 1 0 380.536 3.100 40 30 biogenic,in-vitro GGEBRO C=CC[NH2+]Cc1ccc(OCC(=O)Nc2ccc(C(=O)OCC)cc2)c(OC)c1 ZINC000036612279 518952178 /nfs/dbraw/zinc/95/21/78/518952178.db2.gz SEONSNPRPVSDEN-UHFFFAOYSA-N 1 0 398.459 3.165 40 30 GGEBRO C=CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)N1CCOCC1)C2 ZINC000049171869 519283379 /nfs/dbraw/zinc/28/33/79/519283379.db2.gz VMZGAMVWOWTBEO-PMACEKPBSA-N 1 0 381.520 3.288 40 30 biogenic,in-vitro GGEBRO CN(CCC#N)c1ccc(C[NH2+]Cc2ccccc2CN2CCOCC2)cc1 ZINC000012567114 522674276 /nfs/dbraw/zinc/67/42/76/522674276.db2.gz APSNTZKHOOXJOI-UHFFFAOYSA-N 1 0 378.520 3.158 40 30 GGEBRO Cc1c(C(=O)N(C)CCC#N)c(C(F)(F)F)nn1C1CC[NH+](C(C)C)CC1 ZINC000049362737 525554429 /nfs/dbraw/zinc/55/44/29/525554429.db2.gz CAXIQNNGWLOASN-UHFFFAOYSA-N 1 0 385.434 3.241 40 30 GGEBRO CCOC(=O)c1ccccc1NC(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2 ZINC000006942733 528261158 /nfs/dbraw/zinc/26/11/58/528261158.db2.gz HBJGFMRJSRGHEW-UHFFFAOYSA-O 1 0 390.463 3.204 40 30 GGEBRO C=CCNC(=S)C(C(=O)c1ccccc1Br)[n+]1ccccc1 ZINC000012656357 564270750 /nfs/dbraw/zinc/27/07/50/564270750.db2.gz SQWNPVOMGNWSEN-UHFFFAOYSA-O 1 0 376.299 3.451 40 30 GGEBRO C#CCOc1ccccc1C[NH+]1CCC(NC(C)=O)(c2ccc(F)cc2)CC1 ZINC000012344690 570237120 /nfs/dbraw/zinc/23/71/20/570237120.db2.gz ACRSHBSLNXRIHL-UHFFFAOYSA-N 1 0 380.463 3.465 40 30 GGEBRO C=CCN1CC[C@]2(C[N@H+](Cc3ccc(OC)cc3)C[C@@H]2c2nccs2)C1=O ZINC000306124667 570311786 /nfs/dbraw/zinc/31/17/86/570311786.db2.gz BWBGTHLYOXKUDW-WIYYLYMNSA-N 1 0 383.517 3.156 40 30 GGEBRO COc1ccccc1CC[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@]34O[C@@H]4[C@@H]21 ZINC000004084749 570615151 /nfs/dbraw/zinc/61/51/51/570615151.db2.gz DNRINTCEPXFLKL-BLMQVHPNSA-N 1 0 399.531 3.353 40 30 GGEBRO Cc1c(NC(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)cccc1[N+](=O)[O-] ZINC000006881315 570676704 /nfs/dbraw/zinc/67/67/04/570676704.db2.gz DSZAFVJPJDVGIO-UHFFFAOYSA-O 1 0 376.392 3.060 40 30 GGEBRO Cc1ccc(CN2CCC[N@H+](CCC(=O)Nc3ccc(C#N)cc3)CC2)cc1 ZINC000022935077 570843535 /nfs/dbraw/zinc/84/35/35/570843535.db2.gz QVNKTZWMLZCDTB-UHFFFAOYSA-N 1 0 376.504 3.403 40 30 GGEBRO Cc1cccc(N2CC[NH+](CCCNC(=O)Nc3ccc(C#N)cc3)CC2)c1 ZINC000027355982 570997353 /nfs/dbraw/zinc/99/73/53/570997353.db2.gz SVTXPACTHHLNOI-UHFFFAOYSA-N 1 0 377.492 3.201 40 30 GGEBRO N#Cc1ccc(CN2CCC[N@@H+](CCC(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000025933991 571002313 /nfs/dbraw/zinc/00/23/13/571002313.db2.gz KWUZPAFLIWTSJZ-UHFFFAOYSA-N 1 0 380.467 3.234 40 30 GGEBRO COc1ccc(CC[NH2+]C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)cc1 ZINC000004087982 1398380001 /nfs/dbraw/zinc/38/00/01/1398380001.db2.gz RWBIPIUHWVWIJW-DBUGVXSJSA-N 1 0 399.531 3.353 40 30 GGEBRO COc1ccc(C[NH2+]C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)cc1 ZINC000012659811 1399051929 /nfs/dbraw/zinc/05/19/29/1399051929.db2.gz XUUAJBGMSDFLAK-WFTGQSOZSA-N 1 0 385.504 3.312 40 30 biogenic GGEBRO Cc1ccc(NC(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000013056067 1399072313 /nfs/dbraw/zinc/07/23/13/1399072313.db2.gz YQVXWMJETLDWMP-UHFFFAOYSA-O 1 0 376.392 3.060 40 30 GGEBRO COc1cccc(C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=NO)c1 ZINC000252679224 1433864241 /nfs/dbraw/zinc/86/42/41/1433864241.db2.gz JRQDNYRAOVPLFL-KRWDZBQOSA-N 1 0 384.432 3.230 40 30 biogenic GGEBRO N#Cc1cc(N)c(N2CC[NH+](Cc3ccccc3)CC2)n1Cc1cccc(F)c1 ZINC000225872213 231036042 /nfs/dbraw/zinc/03/60/42/231036042.db2.gz SWYHCNQXIWOHMJ-UHFFFAOYSA-N 1 0 389.478 3.452 40 30 GGEBRO C[N@+]1(CC(=O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](O)c1ccccc1)C2 ZINC000261506654 231043627 /nfs/dbraw/zinc/04/36/27/231043627.db2.gz REFUXNZBPJQVLU-QYMYTIESSA-N 1 0 394.491 3.286 40 30 GGEBRO C=C(C)COc1cccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000219795125 212114711 /nfs/dbraw/zinc/11/47/11/212114711.db2.gz GWTMOSFOGZOHEJ-UHFFFAOYSA-N 1 0 379.504 3.323 40 30 GGEBRO C=CCOc1c(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cccc1OC ZINC000019291464 212104184 /nfs/dbraw/zinc/10/41/84/212104184.db2.gz CEBMZQGRHNZBEB-VSOVRNOCSA-N 1 0 383.492 3.008 40 30 GGEBRO Cc1ccc(C[N@@H+]2CCC[C@@]3(CCN(S(=O)(=O)c4ccc(C#N)cc4)C3)C2)o1 ZINC000096215940 222398363 /nfs/dbraw/zinc/39/83/63/222398363.db2.gz PGIQDXMMVMBLSU-OAQYLSRUSA-N 1 0 399.516 3.137 40 30 GGEBRO C#CCOc1ccccc1C[NH+]1CCC(NC(C)=O)(c2ccccc2F)CC1 ZINC000012344685 527126572 /nfs/dbraw/zinc/12/65/72/527126572.db2.gz XOZMLFPMKBJGFI-UHFFFAOYSA-N 1 0 380.463 3.465 40 30 GGEBRO O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)Nc1ccccc1OC(F)F ZINC000002657161 527195389 /nfs/dbraw/zinc/19/53/89/527195389.db2.gz WUDLVVXKTZVPRP-UHFFFAOYSA-O 1 0 383.374 3.445 40 30 GGEBRO CCOC(=O)c1ccc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1 ZINC000001955997 528247033 /nfs/dbraw/zinc/24/70/33/528247033.db2.gz XHPNTVZGTURYTB-UHFFFAOYSA-O 1 0 389.431 3.286 40 30 GGEBRO N#CCC(=O)Nc1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000012899012 570287325 /nfs/dbraw/zinc/28/73/25/570287325.db2.gz OBHNTOKIDBLAOK-UHFFFAOYSA-N 1 0 390.487 3.455 40 30 GGEBRO COc1ccccc1C[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 ZINC000006623803 570322958 /nfs/dbraw/zinc/32/29/58/570322958.db2.gz AQSSCMNLIVYIHH-SGPZBQGBSA-N 1 0 385.504 3.312 40 30 GGEBRO C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+](CCO)Cc1ccccc1 ZINC000004028009 570613318 /nfs/dbraw/zinc/61/33/18/570613318.db2.gz VTCCECULTVEOLP-BLLLPLFDSA-N 1 0 399.531 3.008 40 30 GGEBRO COc1c2c(cc3c1[C@@H](C/C(=N/O)[C@@H]1CCOC(C)(C)C1)[N@H+](C)CC3)OCO2 ZINC000005727744 570905093 /nfs/dbraw/zinc/90/50/93/570905093.db2.gz MBZNYRATEUMHTI-BYDDIGFZSA-N 1 0 390.480 3.378 40 30 biogenic GGEBRO COc1ccc(C[NH2+]C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]32)cc1 ZINC000004028501 1398377055 /nfs/dbraw/zinc/37/70/55/1398377055.db2.gz XUUAJBGMSDFLAK-NGJIECEZSA-N 1 0 385.504 3.312 40 30 biogenic GGEBRO O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)NCCc1ccccc1 ZINC000006927350 1398574479 /nfs/dbraw/zinc/57/44/79/1398574479.db2.gz UNOUHTIYFPIHHM-UHFFFAOYSA-O 1 0 380.899 3.401 40 30 GGEBRO N#Cc1cc(N)c(N2CC[NH+](Cc3ccccc3)CC2)n1Cc1ccccc1F ZINC000225872194 231036197 /nfs/dbraw/zinc/03/61/97/231036197.db2.gz OVIPJTGBROCGRS-UHFFFAOYSA-N 1 0 389.478 3.452 40 30 GGEBRO C=CCNC(=O)C[NH+]1CCC(n2c(C)nc3cc(C(F)(F)F)ccc32)CC1 ZINC000004858299 205752552 /nfs/dbraw/zinc/75/25/52/205752552.db2.gz KIYNXKCZRPITMC-UHFFFAOYSA-N 1 0 380.414 3.303 40 30 GGEBRO C=CCOC(=O)[C@H](CCC[NH3+])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000098181614 518977253 /nfs/dbraw/zinc/97/72/53/518977253.db2.gz CBZOOUVGKPDRHF-NRFANRHFSA-N 1 0 394.471 3.362 40 30 GGEBRO C=CCn1c2ccccc2nc1N1CCC(C(=O)NC[C@H]2CCC[N@H+]2CC)CC1 ZINC000019527227 519267066 /nfs/dbraw/zinc/26/70/66/519267066.db2.gz RGWJDQDNWMDRMW-LJQANCHMSA-N 1 0 395.551 3.039 40 30 GGEBRO CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)NCCOC)C2 ZINC000049171722 519347235 /nfs/dbraw/zinc/34/72/35/519347235.db2.gz KQFDWLLMYNZIHB-PMACEKPBSA-N 1 0 381.520 3.029 40 30 biogenic,in-vitro GGEBRO CCCCC12CN3CC(C[N@H+](C1)CC3)/C2=N/NC(=S)Nc1cccc(C)c1 ZINC000103548838 519917040 /nfs/dbraw/zinc/91/70/40/519917040.db2.gz BUGNNYISYPCJEN-NMWGTECJSA-N 1 0 385.581 3.075 40 30 GGEBRO O[C@H](C[NH2+]Cc1ccccc1)COCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100238851 526277276 /nfs/dbraw/zinc/27/72/76/526277276.db2.gz JCPBHMJKUXYFQE-LLVKDONJSA-N 1 0 395.290 3.325 40 30 GGEBRO [NH3+]C[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100236187 527206668 /nfs/dbraw/zinc/20/66/68/527206668.db2.gz RIKMQHDJXWVJAA-VKHMYHEASA-N 1 0 393.143 3.435 40 30 GGEBRO C#CCOc1cccc(C[NH+]2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)c1 ZINC000012293014 570236167 /nfs/dbraw/zinc/23/61/67/570236167.db2.gz TYULTRCFYGCIPH-UHFFFAOYSA-N 1 0 380.463 3.465 40 30 GGEBRO C#CCOc1ccccc1C[N@H+]1CCC[C@@H](c2cc(N)n3nc(C)cc3n2)C1 ZINC000019129339 570282143 /nfs/dbraw/zinc/28/21/43/570282143.db2.gz PKQSVAMWIHZJHN-QGZVFWFLSA-N 1 0 375.476 3.012 40 30 GGEBRO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+](CCO)Cc1ccccc1 ZINC000004028007 570613399 /nfs/dbraw/zinc/61/33/99/570613399.db2.gz VTCCECULTVEOLP-JGELFBEGSA-N 1 0 399.531 3.008 40 30 GGEBRO C[C@H](c1ccccc1)N1C[C@@]2(CC1=O)COCC[N@H+](Cc1ccc(C#N)cc1)C2 ZINC000585104788 570710785 /nfs/dbraw/zinc/71/07/85/570710785.db2.gz TWBLZXWLWKVNCN-DVECYGJZSA-N 1 0 389.499 3.370 40 30 GGEBRO N#Cc1ccc(Nc2nc([C@H]3CCC[N@H+](Cc4ccncc4)C3)cs2)cn1 ZINC000585294374 570718280 /nfs/dbraw/zinc/71/82/80/570718280.db2.gz DKTSCWKKORTDBF-INIZCTEOSA-N 1 0 376.489 3.350 40 30 GGEBRO N#Cc1ccc(Nc2nc([C@@H]3CCC[N@H+](Cc4ccncc4)C3)cs2)cn1 ZINC000585294378 570718793 /nfs/dbraw/zinc/71/87/93/570718793.db2.gz DKTSCWKKORTDBF-MRXNPFEDSA-N 1 0 376.489 3.350 40 30 GGEBRO CCOC(=O)C=C(NC(=O)Nc1ccccc1)[NH2+]Nc1ccccc1[N+](=O)[O-] ZINC000016682260 570930748 /nfs/dbraw/zinc/93/07/48/570930748.db2.gz KEIHPDATYSQHHN-UHFFFAOYSA-N 1 0 385.380 3.095 40 30 GGEBRO COc1ccc(C[NH2+]C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)cc1 ZINC000004028500 1398376887 /nfs/dbraw/zinc/37/68/87/1398376887.db2.gz XUUAJBGMSDFLAK-XPRTXTSQSA-N 1 0 385.504 3.312 40 30 biogenic GGEBRO COc1ccccc1CC[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 ZINC000004046226 1398377927 /nfs/dbraw/zinc/37/79/27/1398377927.db2.gz LKIBGRZTZMJKEF-VJQMSDJISA-N 1 0 399.531 3.354 40 30 biogenic GGEBRO CCOC(=O)CC(=O)C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2 ZINC000006940935 1398576145 /nfs/dbraw/zinc/57/61/45/1398576145.db2.gz AZGBPZZVXRRPOH-UHFFFAOYSA-N 1 0 382.267 3.218 40 30 GGEBRO N#Cc1c(N)n[nH]c1CCC[NH2+]Cc1ccc(-c2nc3ccccc3s2)o1 ZINC000008395456 1398828628 /nfs/dbraw/zinc/82/86/28/1398828628.db2.gz PZUZLSGOHPYHBE-UHFFFAOYSA-N 1 0 378.461 3.456 40 30 GGEBRO CC1=C2[C@H]3OC(=O)[C@H](C[N@@H+]4CCc5ccccc5C4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000012658062 1399051964 /nfs/dbraw/zinc/05/19/64/1399051964.db2.gz MDMLHUFQOLDZMS-SZGVKKGVSA-N 1 0 377.484 3.458 40 30 biogenic GGEBRO C=CC[NH+]1CCC(NC(=O)[C@H](C)Oc2nn(-c3ccccc3)cc2Cl)CC1 ZINC000227153004 1433369454 /nfs/dbraw/zinc/36/94/54/1433369454.db2.gz BLNJXRBYFBVNGN-HNNXBMFYSA-N 1 0 388.899 3.060 40 30 GGEBRO CC[NH+](CC)CCCNC(=S)NCCNc1nc2c(C)cccc2cc1C#N ZINC000020151279 208808268 /nfs/dbraw/zinc/80/82/68/208808268.db2.gz UCSIOAKOBFCGEZ-UHFFFAOYSA-N 1 0 398.580 3.023 40 30 GGEBRO CCCCCCC[NH2+]Cc1cc(Br)c(OCC(N)=O)c(OC)c1 ZINC000098046259 520054857 /nfs/dbraw/zinc/05/48/57/520054857.db2.gz BACLYKKWCNCNEB-UHFFFAOYSA-N 1 0 387.318 3.382 40 30 GGEBRO C=CCNS(=O)(=O)c1ccc(Nc2cc[nH+]c3cc(OC)c(OC)cc23)cc1 ZINC000065005328 526672706 /nfs/dbraw/zinc/67/27/06/526672706.db2.gz JRQBWAPFVZKSFO-UHFFFAOYSA-N 1 0 399.472 3.460 40 30 GGEBRO CC[NH+]1CCN(c2ccccc2NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)CC1 ZINC000008025256 535755129 /nfs/dbraw/zinc/75/51/29/535755129.db2.gz VMEYELKJTSOGKZ-QGZVFWFLSA-N 1 0 378.476 3.106 40 30 GGEBRO C=CCN1CC[C@@]2(C[N@H+](Cc3ccc(OC)cc3)C[C@H]2c2nccs2)C1=O ZINC000306124666 570311890 /nfs/dbraw/zinc/31/18/90/570311890.db2.gz BWBGTHLYOXKUDW-RXVVDRJESA-N 1 0 383.517 3.156 40 30 GGEBRO C=CCN1CC[C@]2(C[N@H+](Cc3ccc(OC)cc3)C[C@H]2c2nccs2)C1=O ZINC000306124664 570312001 /nfs/dbraw/zinc/31/20/01/570312001.db2.gz BWBGTHLYOXKUDW-GHTZIAJQSA-N 1 0 383.517 3.156 40 30 GGEBRO COc1ccccc1C[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21 ZINC000006623804 570323091 /nfs/dbraw/zinc/32/30/91/570323091.db2.gz AQSSCMNLIVYIHH-UAEZZUHDSA-N 1 0 385.504 3.312 40 30 GGEBRO COc1ccccc1C[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21 ZINC000006623805 570323150 /nfs/dbraw/zinc/32/31/50/570323150.db2.gz AQSSCMNLIVYIHH-OOXVLWBOSA-N 1 0 385.504 3.312 40 30 GGEBRO C/C(=N/NC(=S)N1CCN(c2ccccn2)CC1)c1cccc2cccnc21 ZINC000005551188 570445066 /nfs/dbraw/zinc/44/50/66/570445066.db2.gz NGNGDVSSBXKDOU-JLPGSUDCSA-N 1 0 390.516 3.051 40 30 GGEBRO COc1cc(C)[nH+]c(NNC=C2C(C)=NN(c3ccc(Cl)cc3)C2=O)c1C#N ZINC000005401708 570585806 /nfs/dbraw/zinc/58/58/06/570585806.db2.gz ZLJXPAJNTUAWGP-YBEGLDIGSA-N 1 0 396.838 3.147 40 30 GGEBRO COc1ccccc1CC[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@@H]21 ZINC000004084745 570615174 /nfs/dbraw/zinc/61/51/74/570615174.db2.gz DNRINTCEPXFLKL-ITWOVIBFSA-N 1 0 399.531 3.353 40 30 GGEBRO CC(=NS(=O)(=O)c1ccc(Cl)cc1)NC1=C(C)C(=N[N+]#N)C(=O)C=C1C ZINC000012139889 570802767 /nfs/dbraw/zinc/80/27/67/570802767.db2.gz VUSUXPAHXVGNCE-YSRMSLORSA-N 1 0 392.848 3.049 40 30 GGEBRO CC1=C2[C@H]3OC(=O)[C@@H](C[N@@H+]4CCc5ccccc5C4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000004027198 570907539 /nfs/dbraw/zinc/90/75/39/570907539.db2.gz MDMLHUFQOLDZMS-MWYJAUPDSA-N 1 0 377.484 3.458 40 30 biogenic GGEBRO C=CCOc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1 ZINC000006856063 571045732 /nfs/dbraw/zinc/04/57/32/571045732.db2.gz PFQVSWOTMCIDMO-UHFFFAOYSA-N 1 0 381.505 3.499 40 30 GGEBRO N#CC(C#N)=c1ccc(=C(c2ccc(N3CCCC3)cc2)[NH+]2CCCCC2)cc1 ZINC000003042497 1398325764 /nfs/dbraw/zinc/32/57/64/1398325764.db2.gz LTGGPVXBNDPBAQ-UHFFFAOYSA-N 1 0 382.511 3.127 40 30 GGEBRO COc1ccc(CC[NH2+]C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@@H]32)cc1 ZINC000004087986 1398379807 /nfs/dbraw/zinc/37/98/07/1398379807.db2.gz RWBIPIUHWVWIJW-VBUKXMRKSA-N 1 0 399.531 3.353 40 30 GGEBRO CC[N@H+](CCC(=O)Nc1sc2c(c1C#N)CCCC2)CC(=O)NC(C)(C)C ZINC000008728727 1398845033 /nfs/dbraw/zinc/84/50/33/1398845033.db2.gz JGDWYICBAKQGPW-UHFFFAOYSA-N 1 0 390.553 3.064 40 30 GGEBRO COc1ccc(C[NH2+]C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]23)cc1 ZINC000012659812 1399052123 /nfs/dbraw/zinc/05/21/23/1399052123.db2.gz XUUAJBGMSDFLAK-OBGHECQKSA-N 1 0 385.504 3.312 40 30 biogenic GGEBRO C[N@@+]1(CC(=O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](O)c1ccccc1)C2 ZINC000261506653 231043643 /nfs/dbraw/zinc/04/36/43/231043643.db2.gz REFUXNZBPJQVLU-LMFLMHRHSA-N 1 0 394.491 3.286 40 30 GGEBRO Cn1c(/C=C2/CCc3cc(OCC[NH+]4CCCC4)ccc3C2=O)ncc1[N+](=O)[O-] ZINC000017064205 210201173 /nfs/dbraw/zinc/20/11/73/210201173.db2.gz OYUDSPXGVQGDNZ-SSZFMOIBSA-N 1 0 396.447 3.015 40 30 GGEBRO N#Cc1c(N[N+](=O)c2cnn(-c3ccccc3)c2C#N)cnn1-c1ccccc1 ZINC000368120044 209181839 /nfs/dbraw/zinc/18/18/39/209181839.db2.gz DIQHMHPMBDEQGT-UHFFFAOYSA-N 1 0 381.379 3.239 40 30 GGEBRO C=CCn1cc(C[N@@H+]2CCc3nc(N4CCCC4)[nH]c(=O)c3C2)c2ccccc21 ZINC000019016171 209173566 /nfs/dbraw/zinc/17/35/66/209173566.db2.gz KBPMQBCJUFZKHY-UHFFFAOYSA-N 1 0 389.503 3.069 40 30 GGEBRO C=C(C)Cn1nc(C)c(C[N@@H+]2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)c1C ZINC000012121913 209163330 /nfs/dbraw/zinc/16/33/30/209163330.db2.gz AMZNDAOJSZDJIK-UHFFFAOYSA-N 1 0 390.491 3.192 40 30 GGEBRO COc1ccccc1CC[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21 ZINC000004046230 211528572 /nfs/dbraw/zinc/52/85/72/211528572.db2.gz LKIBGRZTZMJKEF-QBHJEPNRSA-N 1 0 399.531 3.354 40 30 biogenic GGEBRO CC(C)N(CC[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@@H]21)C(C)C ZINC000020612393 210352105 /nfs/dbraw/zinc/35/21/05/210352105.db2.gz MJHAVTISRMMQFD-LCDLLCBDSA-N 1 0 392.584 3.222 40 30 GGEBRO Cn1cc(C[NH+]2CCC3(CC2)CN(c2ccc(C#N)cn2)Cc2ccccc23)cn1 ZINC000096242584 136185546 /nfs/dbraw/zinc/18/55/46/136185546.db2.gz OLKLRNVPNMRXQN-UHFFFAOYSA-N 1 0 398.514 3.241 40 30 GGEBRO CN(CCC#N)c1ccc(C[NH2+]C[C@@H]2CN(Cc3ccccc3)CCO2)cc1 ZINC000009338989 522672563 /nfs/dbraw/zinc/67/25/63/522672563.db2.gz KRWTWZSWUMUXAB-HSZRJFAPSA-N 1 0 378.520 3.027 40 30 GGEBRO C#CCN(C)Cc1nc(C2(O)CC[NH+](C3CCC(F)(F)CC3)CC2)cs1 ZINC000225424487 526829605 /nfs/dbraw/zinc/82/96/05/526829605.db2.gz QSMNQJUPPPZAJK-UHFFFAOYSA-N 1 0 383.508 3.069 40 30 biogenic,in-vitro GGEBRO C=CCOc1ccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000225777133 526893980 /nfs/dbraw/zinc/89/39/80/526893980.db2.gz CILMNQQXMIWZDM-UHFFFAOYSA-N 1 0 396.560 3.490 40 30 GGEBRO CC[NH+]1CCN(c2c(N)cc(C#N)n2Cc2ccc(Cl)cc2Cl)CC1 ZINC000225869905 565917594 /nfs/dbraw/zinc/91/75/94/565917594.db2.gz PNWQLZLVURTCAU-UHFFFAOYSA-N 1 0 378.307 3.439 40 30 GGEBRO CC(C)N(CC[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21)C(C)C ZINC000022457698 570347154 /nfs/dbraw/zinc/34/71/54/570347154.db2.gz MJHAVTISRMMQFD-NGJIECEZSA-N 1 0 392.584 3.222 40 30 GGEBRO C[C@@H](c1ccccc1)N1C[C@@]2(CC1=O)COCC[N@H+](Cc1ccc(C#N)cc1)C2 ZINC000585104787 570710850 /nfs/dbraw/zinc/71/08/50/570710850.db2.gz TWBLZXWLWKVNCN-CYFREDJKSA-N 1 0 389.499 3.370 40 30 GGEBRO CCOC(=O)[C@@H]1CCC[N@H+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)C1 ZINC000007436811 570843364 /nfs/dbraw/zinc/84/33/64/570843364.db2.gz CSHNGKOMAPCEDA-CQSZACIVSA-N 1 0 389.521 3.102 40 30 GGEBRO COc1c2c(cc3c1[C@@H](C/C(=N/O)[C@H]1CCOC(C)(C)C1)[N@H+](C)CC3)OCO2 ZINC000005727748 570905573 /nfs/dbraw/zinc/90/55/73/570905573.db2.gz MBZNYRATEUMHTI-PDXNLLJWSA-N 1 0 390.480 3.378 40 30 biogenic GGEBRO COc1c2c(cc3c1[C@H](C/C(=N/O)[C@@H]1CCOC(C)(C)C1)[N@H+](C)CC3)OCO2 ZINC000005727745 570905584 /nfs/dbraw/zinc/90/55/84/570905584.db2.gz MBZNYRATEUMHTI-MOVLOHFLSA-N 1 0 390.480 3.378 40 30 biogenic GGEBRO COc1cccc(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N/O)c1 ZINC000020111740 570941191 /nfs/dbraw/zinc/94/11/91/570941191.db2.gz JRQDNYRAOVPLFL-JMMZKRSASA-N 1 0 384.432 3.230 40 30 GGEBRO N#Cc1ccc(CN2CCC[N@@H+](CCC(=O)Nc3ccccc3F)CC2)cc1 ZINC000025933972 571002291 /nfs/dbraw/zinc/00/22/91/571002291.db2.gz YAPSUJZHAQEIDG-UHFFFAOYSA-N 1 0 380.467 3.234 40 30 GGEBRO C=CCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2)CC1 ZINC000009062813 1398853427 /nfs/dbraw/zinc/85/34/27/1398853427.db2.gz MXBOAEDNKCPNBI-UHFFFAOYSA-N 1 0 377.488 3.453 40 30 GGEBRO O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1ccc2c(c1)OCO2 ZINC000027299549 1400017591 /nfs/dbraw/zinc/01/75/91/1400017591.db2.gz UZJWXTLNHRZOFU-UHFFFAOYSA-O 1 0 396.854 3.410 40 30 GGEBRO CC1CC[NH+](Cc2ccc(CNS(=O)(=O)c3ccccc3C#N)cc2)CC1 ZINC000030008422 1400396874 /nfs/dbraw/zinc/39/68/74/1400396874.db2.gz VHUZQVKEYXVIJL-UHFFFAOYSA-N 1 0 383.517 3.269 40 30 GGEBRO N#Cc1cc(N)c(N2CC[NH+](Cc3ccccc3)CC2)n1Cc1ccc(F)cc1 ZINC000225872236 231035995 /nfs/dbraw/zinc/03/59/95/231035995.db2.gz WEUCHGWOQVNUQJ-UHFFFAOYSA-N 1 0 389.478 3.452 40 30 GGEBRO C=CCc1cc(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc(OC)c1OC ZINC000019291454 212105019 /nfs/dbraw/zinc/10/50/19/212105019.db2.gz WXYSUVGZOLCSMW-LIMIJEPZSA-N 1 0 397.519 3.180 40 30 GGEBRO C=C(C)Cn1nc(C)c(C[NH+]2CCC(O)(c3ccc4c(c3)OCO4)CC2)c1C ZINC000012188202 212096615 /nfs/dbraw/zinc/09/66/15/212096615.db2.gz HKPDMKBTAXBMPD-UHFFFAOYSA-N 1 0 383.492 3.288 40 30 GGEBRO COc1ccccc1CC[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 ZINC000012661905 221218158 /nfs/dbraw/zinc/21/81/58/221218158.db2.gz LKIBGRZTZMJKEF-SLGALJGGSA-N 1 0 399.531 3.354 40 30 biogenic GGEBRO C#CCN(CC(=O)N[C@H](C)c1cc(OC)ccc1OC)Cc1ccc(C)cc1 ZINC000060099525 518255713 /nfs/dbraw/zinc/25/57/13/518255713.db2.gz KLOPUTNULNLTQG-GOSISDBHSA-N 1 0 380.488 3.325 40 30 GGEBRO C=CCn1nc(C)c(-c2cc(C(=O)NCC[N@@H+](C)C3CCCCC3)[nH]n2)c1C ZINC000019578220 519289878 /nfs/dbraw/zinc/28/98/78/519289878.db2.gz PVVUAHFJTAXBLS-UHFFFAOYSA-N 1 0 384.528 3.070 40 30 GGEBRO CCCCCCCCOc1ccc(C[NH2+]C2CCN(CC(N)=O)CC2)cc1 ZINC000102799470 520042871 /nfs/dbraw/zinc/04/28/71/520042871.db2.gz CALMKGHBVJDBGY-UHFFFAOYSA-N 1 0 375.557 3.465 40 30 GGEBRO CCOc1ccccc1NC(=O)C[n+]1cc(-c2ccc(OC)cc2)n2c1CCC2 ZINC000006554628 521533725 /nfs/dbraw/zinc/53/37/25/521533725.db2.gz SOBRDJTZIZPNPO-UHFFFAOYSA-O 1 0 392.479 3.435 40 30 GGEBRO [NH2+]=C(Nc1ccc2c(c1)OCCO2)SCc1cc(F)cc2c1OCOC2 ZINC000015456645 526812768 /nfs/dbraw/zinc/81/27/68/526812768.db2.gz OWVCRSGZIIUZFB-UHFFFAOYSA-N 1 0 376.409 3.343 40 30 GGEBRO [NH3+]C[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100236190 527229185 /nfs/dbraw/zinc/22/91/85/527229185.db2.gz RIKMQHDJXWVJAA-GSVOUGTGSA-N 1 0 393.143 3.435 40 30 GGEBRO CC[NH+]1CCN(c2ccccc2NC(=O)[C@H](C)Oc2ccc(C#N)cc2)CC1 ZINC000008025259 535756065 /nfs/dbraw/zinc/75/60/65/535756065.db2.gz VMEYELKJTSOGKZ-KRWDZBQOSA-N 1 0 378.476 3.106 40 30 GGEBRO COc1ccc(-c2noc([C@@H]3C[C@H]([NH2+]Cc4cccc(C#N)c4)CN3C)n2)cc1 ZINC000035424508 560081133 /nfs/dbraw/zinc/08/11/33/560081133.db2.gz HRUZTNLBIVYXRG-ICSRJNTNSA-N 1 0 389.459 3.152 40 30 biogenic,in-vitro GGEBRO N#Cc1ccc(Nc2nc([C@H]3CCC[N@H+](Cc4ccccn4)C3)cs2)cn1 ZINC000585295288 570275221 /nfs/dbraw/zinc/27/52/21/570275221.db2.gz TUESRDCVJVXNSG-HNNXBMFYSA-N 1 0 376.489 3.350 40 30 GGEBRO C#CCOc1ccccc1C[N@H+]1CCC[C@H](c2cc(N)n3nc(C)cc3n2)C1 ZINC000019129343 570282109 /nfs/dbraw/zinc/28/21/09/570282109.db2.gz PKQSVAMWIHZJHN-KRWDZBQOSA-N 1 0 375.476 3.012 40 30 GGEBRO C=CCN1CC[C@@]2(C[N@H+](Cc3ccc(OC)cc3)C[C@@H]2c2nccs2)C1=O ZINC000306124665 570311779 /nfs/dbraw/zinc/31/17/79/570311779.db2.gz BWBGTHLYOXKUDW-NQIIRXRSSA-N 1 0 383.517 3.156 40 30 GGEBRO CC(C)N(CC[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21)C(C)C ZINC000022457694 570347105 /nfs/dbraw/zinc/34/71/05/570347105.db2.gz MJHAVTISRMMQFD-XPRTXTSQSA-N 1 0 392.584 3.222 40 30 GGEBRO N#Cc1ccc(C[N@@H+]2CCCN(Cc3nc(-c4cccs4)no3)CC2)cc1 ZINC000024244406 570482607 /nfs/dbraw/zinc/48/26/07/570482607.db2.gz XUKCNZFBJUYAPK-UHFFFAOYSA-N 1 0 379.489 3.378 40 30 GGEBRO C[S+]=C(c1ccc(N2CCOCC2)s1)c1cnc(N2CCOCC2)s1 ZINC000016248654 1399224230 /nfs/dbraw/zinc/22/42/30/1399224230.db2.gz DNMFRSAMDMUXRU-UHFFFAOYSA-N 1 0 396.583 3.169 40 30 GGEBRO C=CC[NH+]1CCC(NC(=O)[C@@H](C)Oc2nn(-c3ccccc3)cc2Cl)CC1 ZINC000227153000 1433369399 /nfs/dbraw/zinc/36/93/99/1433369399.db2.gz BLNJXRBYFBVNGN-OAHLLOKOSA-N 1 0 388.899 3.060 40 30 GGEBRO