smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@H]1CC=C(C)C[C@@H]1C)[N@H+](C)CC3)OCO2 ZINC000033348730 521885179 /nfs/dbraw/zinc/88/51/79/521885179.db2.gz FKYITSOBJSHMDA-FYLSXWEHSA-N 1 1 397.515 4.461 40 30 GIEBMO COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@H]1CC=C(C)C[C@@H]1C)[N@@H+](C)CC3)OCO2 ZINC000033348730 521885188 /nfs/dbraw/zinc/88/51/88/521885188.db2.gz FKYITSOBJSHMDA-FYLSXWEHSA-N 1 1 397.515 4.461 40 30 GIEBMO C(=N\N1CC[NH+](Cc2ccccc2)CC1)\c1cccc(OCc2ccccc2)c1 ZINC000031841305 570506652 /nfs/dbraw/zinc/50/66/52/570506652.db2.gz UYQWKMGQNAOQLV-XHPQRKPJSA-N 1 1 385.511 4.417 40 30 GIEBMO N#Cc1c2c(sc1/N=C1/C(=O)Nc3ccccc31)C[N@H+](Cc1ccccc1)CC2 ZINC000016479902 570926096 /nfs/dbraw/zinc/92/60/96/570926096.db2.gz DAMDRHZRQNSXBF-UHFFFAOYSA-N 1 1 398.491 4.251 40 30 GIEBMO N#Cc1c2c(sc1/N=C1/C(=O)Nc3ccccc31)C[N@@H+](Cc1ccccc1)CC2 ZINC000016479902 570926098 /nfs/dbraw/zinc/92/60/98/570926098.db2.gz DAMDRHZRQNSXBF-UHFFFAOYSA-N 1 1 398.491 4.251 40 30 GIEBMO CCN(CC)c1ccc(/C=[NH+]/NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000016922606 570935268 /nfs/dbraw/zinc/93/52/68/570935268.db2.gz KIZYRUXMNPOISF-HZHRSRAPSA-N 1 1 384.593 4.300 40 30 GIEBMO C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCC[N@@H+](CC2CC2)C1 ZINC000072391180 518923215 /nfs/dbraw/zinc/92/32/15/518923215.db2.gz ZBRUUQACIUFAGJ-RUZDIDTESA-N 1 1 389.543 4.086 40 30 GIEBMO Cc1cccnc1C[N@H+]1CCCC[C@@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293207 570262250 /nfs/dbraw/zinc/26/22/50/570262250.db2.gz DNDPLOJZZRKQBJ-JOCHJYFZSA-N 1 1 399.502 4.226 40 30 GIEBMO Cc1cccnc1C[N@@H+]1CCCC[C@@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293207 570262252 /nfs/dbraw/zinc/26/22/52/570262252.db2.gz DNDPLOJZZRKQBJ-JOCHJYFZSA-N 1 1 399.502 4.226 40 30 GIEBMO N#Cc1ccc(Nc2nccc([C@@H]3CCC[N@H+]3Cc3cccc4[nH]ccc43)n2)cn1 ZINC000585294179 570263542 /nfs/dbraw/zinc/26/35/42/570263542.db2.gz PBMMLMXUICPVNI-QFIPXVFZSA-N 1 1 395.470 4.305 40 30 GIEBMO C=CCOc1ccc(NC(=S)NCc2ccccc2-n2cc[nH+]c2C)cc1 ZINC000225451247 570455951 /nfs/dbraw/zinc/45/59/51/570455951.db2.gz XEUBPNILMHDJMS-UHFFFAOYSA-N 1 1 378.501 4.232 40 30 GIEBMO Cc1ccc(CCC[N@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)o1 ZINC000585295043 570718767 /nfs/dbraw/zinc/71/87/67/570718767.db2.gz YHMSURNUEXPGJI-IBGZPJMESA-N 1 1 393.516 4.246 40 30 GIEBMO C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](CC(C)C)C1 ZINC000072391185 518931119 /nfs/dbraw/zinc/93/11/19/518931119.db2.gz PDGYPJXKFPTDPU-VWLOTQADSA-N 1 1 391.559 4.332 40 30 GIEBMO CCCc1ccc(C[N@@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294716 570718360 /nfs/dbraw/zinc/71/83/60/570718360.db2.gz UNFIBOJSGBWCDD-NRFANRHFSA-N 1 1 388.475 4.369 40 30 GIEBMO CCCc1ccc(C[N@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294716 570718362 /nfs/dbraw/zinc/71/83/62/570718362.db2.gz UNFIBOJSGBWCDD-NRFANRHFSA-N 1 1 388.475 4.369 40 30 GIEBMO NC(=[NH2+])NN=C(c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1 ZINC000005119172 204112378 /nfs/dbraw/zinc/11/23/78/204112378.db2.gz ADAFTDLZRBWZOK-YDZHTSKRSA-N 1 1 375.181 4.248 40 30 GIEBMO C=CC[C@@H]1CC=C[C@H](CC=C)[N@H+]1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000005188431 204117598 /nfs/dbraw/zinc/11/75/98/204117598.db2.gz SBHWYMPHTLLVGA-XQQFMLRXSA-N 1 1 375.328 4.332 40 30 GIEBMO CC(C)(O)C#Cc1ccc(C[NH2+][C@H](Cc2ccsc2)c2nccs2)cc1 ZINC000019080871 570282168 /nfs/dbraw/zinc/28/21/68/570282168.db2.gz FIAHFWFDNHLBCX-LJQANCHMSA-N 1 1 382.554 4.401 40 30 GIEBMO C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCC[N@@H+](CC2CC2)C1 ZINC000072391190 518923156 /nfs/dbraw/zinc/92/31/56/518923156.db2.gz TZPZFVPQTDTRMI-RUZDIDTESA-N 1 1 389.543 4.086 40 30 GIEBMO N#CCc1ccc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3F)CC2)cc1 ZINC000225577490 570590328 /nfs/dbraw/zinc/59/03/28/570590328.db2.gz YTUAYEFAXYZAQX-UHFFFAOYSA-N 1 1 385.870 4.396 40 30 GIEBMO N#Cc1ccccc1C(=O)N1CCC[C@]2(CCC[N@@H+]2Cc2ccc(F)cc2)CC1 ZINC000585100359 570710721 /nfs/dbraw/zinc/71/07/21/570710721.db2.gz JAFVSHPLAVNNPP-DEOSSOPVSA-N 1 1 391.490 4.358 40 30 GIEBMO Cc1cnccc1C[N@H+]1CCCC[C@@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293748 570718895 /nfs/dbraw/zinc/71/88/95/570718895.db2.gz LPFZDDFNQNXHNU-JOCHJYFZSA-N 1 1 399.502 4.226 40 30 GIEBMO Cc1cnccc1C[N@@H+]1CCCC[C@@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293748 570718902 /nfs/dbraw/zinc/71/89/02/570718902.db2.gz LPFZDDFNQNXHNU-JOCHJYFZSA-N 1 1 399.502 4.226 40 30 GIEBMO CC(C)CC[N@@H+]1CC(F)(F)C[C@]2(CCCN(c3cccc(C#N)c3)C2=O)C1 ZINC000306140720 206205001 /nfs/dbraw/zinc/20/50/01/206205001.db2.gz VBZBBYANGXFMER-HXUWFJFHSA-N 1 1 375.463 4.059 40 30 GIEBMO CC(C)CC[N@H+]1CC(F)(F)C[C@]2(CCCN(c3cccc(C#N)c3)C2=O)C1 ZINC000306140720 206205003 /nfs/dbraw/zinc/20/50/03/206205003.db2.gz VBZBBYANGXFMER-HXUWFJFHSA-N 1 1 375.463 4.059 40 30 GIEBMO N#Cc1ccccc1C(=O)N1CCC[C@@]2(CCC[N@@H+]2Cc2ccc(F)cc2)CC1 ZINC000585100360 570711217 /nfs/dbraw/zinc/71/12/17/570711217.db2.gz JAFVSHPLAVNNPP-XMMPIXPASA-N 1 1 391.490 4.358 40 30 GIEBMO N#Cc1ccc(Nc2cccc([C@@H]3CCC[N@H+]3CCOCc3ccccc3)n2)cn1 ZINC000585294536 570719235 /nfs/dbraw/zinc/71/92/35/570719235.db2.gz HXGRQCFHMBFOHE-QHCPKHFHSA-N 1 1 399.498 4.446 40 30 GIEBMO Cc1ccc(CCC[N@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585293819 570720274 /nfs/dbraw/zinc/72/02/74/570720274.db2.gz MMJFQQQKYGFJCN-NRFANRHFSA-N 1 1 388.475 4.158 40 30 GIEBMO C[N@H+]1CCc2nc(SCc3cccnc3)c(C#N)c(-c3ccsc3)c2C1 ZINC000019597317 818594638 /nfs/dbraw/zinc/59/46/38/818594638.db2.gz XEDYHJIEOGJADV-UHFFFAOYSA-N 1 1 378.526 4.357 40 30 GIEBMO C#CCn1cc(C[N@@H+]2CCN(Cc3ccccc3F)C[C@H]2C)c2ccccc21 ZINC000057731775 518345909 /nfs/dbraw/zinc/34/59/09/518345909.db2.gz JZWIUTTZRLTWGZ-LJQANCHMSA-N 1 1 375.491 4.120 40 30 GIEBMO C#CCOc1cccc(C[N@H+](Cc2ccncc2)Cc2ccc3c(c2)OCO3)c1 ZINC000013989812 570269666 /nfs/dbraw/zinc/26/96/66/570269666.db2.gz GJXLUMKNKGMECJ-UHFFFAOYSA-N 1 1 386.451 4.025 40 30 GIEBMO C#CCOc1cccc(C[N@@H+](Cc2ccncc2)Cc2ccc3c(c2)OCO3)c1 ZINC000013989812 570269671 /nfs/dbraw/zinc/26/96/71/570269671.db2.gz GJXLUMKNKGMECJ-UHFFFAOYSA-N 1 1 386.451 4.025 40 30 GIEBMO N#Cc1ccc(Nc2nccc([C@H]3CCC[N@H+]3Cc3ccc4[nH]ccc4c3)n2)cn1 ZINC000585294077 570717023 /nfs/dbraw/zinc/71/70/23/570717023.db2.gz NNGAOUNTEFPDNE-JOCHJYFZSA-N 1 1 395.470 4.305 40 30 GIEBMO CN(C)c1ccc(/C=C\C=[NH+]/NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000016922660 570935306 /nfs/dbraw/zinc/93/53/06/570935306.db2.gz TXOBEVDYMLFYEO-WYMPWBNCSA-N 1 1 382.577 4.185 40 30 GIEBMO C=CCOc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1Cl ZINC000033403887 821055494 /nfs/dbraw/zinc/05/54/94/821055494.db2.gz XOMYLXQRPHCBSI-UHFFFAOYSA-N 1 1 386.948 4.398 40 30 GIEBMO C[C@@H]1C[C@H]2[C@H](C[N@H+]3CC[C@H](C)CC(C)(C)C3)C(=O)O[C@@H]2[C@H]2[C@@H]3O[C@]3(C)CC[C@@H]12 ZINC000005529349 570663700 /nfs/dbraw/zinc/66/37/00/570663700.db2.gz CYCHSGXOIJOGQH-SJFLEOHNSA-N 1 1 389.580 4.126 40 30 GIEBMO CCCc1ccc(C[N@@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294717 570718938 /nfs/dbraw/zinc/71/89/38/570718938.db2.gz UNFIBOJSGBWCDD-OAQYLSRUSA-N 1 1 388.475 4.369 40 30 GIEBMO CCCc1ccc(C[N@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294717 570718941 /nfs/dbraw/zinc/71/89/41/570718941.db2.gz UNFIBOJSGBWCDD-OAQYLSRUSA-N 1 1 388.475 4.369 40 30 GIEBMO C=CCOc1c(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)cccc1OC ZINC000012238115 221171754 /nfs/dbraw/zinc/17/17/54/221171754.db2.gz IJQBDBKPVKTGSK-SVGJNIJCSA-N 1 1 397.490 4.414 40 30 GIEBMO C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCC[N@@H+](CC2CC2)C1 ZINC000072391189 518931236 /nfs/dbraw/zinc/93/12/36/518931236.db2.gz TZPZFVPQTDTRMI-VWLOTQADSA-N 1 1 389.543 4.086 40 30 GIEBMO N#Cc1ccc(Nc2nccc([C@H]3CCC[N@@H+]3Cc3cc4ccccc4[nH]3)n2)cn1 ZINC000585295101 570717648 /nfs/dbraw/zinc/71/76/48/570717648.db2.gz ZZWZPQITZIMXQO-JOCHJYFZSA-N 1 1 395.470 4.305 40 30 GIEBMO N#Cc1ccc(Nc2nccc([C@H]3CCC[N@H+]3Cc3cc4ccccc4[nH]3)n2)cn1 ZINC000585295101 570717654 /nfs/dbraw/zinc/71/76/54/570717654.db2.gz ZZWZPQITZIMXQO-JOCHJYFZSA-N 1 1 395.470 4.305 40 30 GIEBMO N#Cc1ccc(Nc2nccc([C@@H]3CCC[N@H+]3Cc3ccc4[nH]ccc4c3)n2)cn1 ZINC000585294079 570718812 /nfs/dbraw/zinc/71/88/12/570718812.db2.gz NNGAOUNTEFPDNE-QFIPXVFZSA-N 1 1 395.470 4.305 40 30 GIEBMO Cc1ccc(C[N@@H+]2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)o1 ZINC000585294090 570719008 /nfs/dbraw/zinc/71/90/08/570719008.db2.gz NNVVRQGTRUOLEL-OAQYLSRUSA-N 1 1 388.475 4.424 40 30 GIEBMO Cc1ccc(C[N@H+]2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)o1 ZINC000585294090 570719012 /nfs/dbraw/zinc/71/90/12/570719012.db2.gz NNVVRQGTRUOLEL-OAQYLSRUSA-N 1 1 388.475 4.424 40 30 GIEBMO C=CC[C@H]1C=CC[C@H](CC=C)[N@@H+]1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000011565612 818095977 /nfs/dbraw/zinc/09/59/77/818095977.db2.gz SBHWYMPHTLLVGA-RWMBFGLXSA-N 1 1 375.328 4.332 40 30 GIEBMO CC(C)(C)n1nnnc1[C@@H](c1ccc(C#N)cc1)[N@@H+]1CCCC2(CCCCC2)C1 ZINC000057710558 823324053 /nfs/dbraw/zinc/32/40/53/823324053.db2.gz XRUBVUARCYWWMP-HXUWFJFHSA-N 1 1 392.551 4.435 40 30 GIEBMO CC(C)(C)n1nnnc1[C@@H](c1ccc(C#N)cc1)[N@H+]1CCCC2(CCCCC2)C1 ZINC000057710558 823324061 /nfs/dbraw/zinc/32/40/61/823324061.db2.gz XRUBVUARCYWWMP-HXUWFJFHSA-N 1 1 392.551 4.435 40 30 GIEBMO CC1(C)Cc2ccccc2C(Nc2ccc(I)cc2)=[NH+]1 ZINC000001439838 206381784 /nfs/dbraw/zinc/38/17/84/206381784.db2.gz JYNSLTQHYADFCX-UHFFFAOYSA-N 1 1 376.241 4.294 40 30 GIEBMO C#CCn1cc(C[N@@H+]2CCC[C@@H](n3c(=O)oc4ccccc43)C2)c2ccccc21 ZINC000012089313 206245753 /nfs/dbraw/zinc/24/57/53/206245753.db2.gz MZRUVEDYNXRAPC-LJQANCHMSA-N 1 1 385.467 4.020 40 30 GIEBMO C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](CCC)C1 ZINC000072391184 518923544 /nfs/dbraw/zinc/92/35/44/518923544.db2.gz NDIKDDLJJHWHOZ-XMMPIXPASA-N 1 1 377.532 4.086 40 30 GIEBMO COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@H]1CC=C(C)C[C@H]1C)[N@H+](C)CC3)OCO2 ZINC000095344626 521887808 /nfs/dbraw/zinc/88/78/08/521887808.db2.gz FKYITSOBJSHMDA-KVOUSDQISA-N 1 1 397.515 4.461 40 30 GIEBMO COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@H]1CC=C(C)C[C@H]1C)[N@@H+](C)CC3)OCO2 ZINC000095344626 521887820 /nfs/dbraw/zinc/88/78/20/521887820.db2.gz FKYITSOBJSHMDA-KVOUSDQISA-N 1 1 397.515 4.461 40 30 GIEBMO N#Cc1ccc(C[N@H+]2CC[C@H](c3nnc(Cc4c[nH]c5ccccc45)o3)C2)cc1 ZINC000049169739 560084137 /nfs/dbraw/zinc/08/41/37/560084137.db2.gz AEXYEPNSNVRNKZ-SFHVURJKSA-N 1 1 383.455 4.003 40 30 biogenic,in-vitro GIEBMO N#Cc1ccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)[N@@H+]3Cc2cccs2)cc1 ZINC000004883323 570354509 /nfs/dbraw/zinc/35/45/09/570354509.db2.gz IGVGMJUCAUFERK-YQQQUEKLSA-N 1 1 380.517 4.327 40 30 GIEBMO N#Cc1cccc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(-c5ccccc5F)c43)C2)c1 ZINC000020503418 575369892 /nfs/dbraw/zinc/36/98/92/575369892.db2.gz YTKLJTFPXWVRJG-VQTJNVASSA-N 1 1 399.469 4.145 40 30 biogenic,in-vitro GIEBMO N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[N@@H+](Cc3cccs3)C2)c1 ZINC000020503495 575369901 /nfs/dbraw/zinc/36/99/01/575369901.db2.gz GORPHNDCXLMGDP-PKOBYXMFSA-N 1 1 387.508 4.068 40 30 biogenic,in-vitro GIEBMO C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](C(C)C)C1 ZINC000019447906 518930719 /nfs/dbraw/zinc/93/07/19/518930719.db2.gz LTQZYHGCAWITQY-DEOSSOPVSA-N 1 1 377.532 4.084 40 30 GIEBMO C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCC[N@@H+](CC2CC2)C1 ZINC000072391179 518931412 /nfs/dbraw/zinc/93/14/12/518931412.db2.gz ZBRUUQACIUFAGJ-VWLOTQADSA-N 1 1 389.543 4.086 40 30 GIEBMO COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@@H]1CC=C(C)C[C@@H]1C)[N@H+](C)CC3)OCO2 ZINC000020112007 521886690 /nfs/dbraw/zinc/88/66/90/521886690.db2.gz FKYITSOBJSHMDA-YSLAMIOMSA-N 1 1 397.515 4.461 40 30 GIEBMO COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@@H]1CC=C(C)C[C@@H]1C)[N@@H+](C)CC3)OCO2 ZINC000020112007 521886699 /nfs/dbraw/zinc/88/66/99/521886699.db2.gz FKYITSOBJSHMDA-YSLAMIOMSA-N 1 1 397.515 4.461 40 30 GIEBMO O=[N+]([O-])c1ccc(NC(=[NH+]c2ccc(O)cc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000004531763 570382368 /nfs/dbraw/zinc/38/23/68/570382368.db2.gz YTWYWIHAVPNRJM-UHFFFAOYSA-N 1 1 378.344 4.399 40 30 GIEBMO C=CCOc1ccc(NC(=S)NCc2ccc(-n3cc[nH+]c3C)cc2)cc1 ZINC000225458464 570456029 /nfs/dbraw/zinc/45/60/29/570456029.db2.gz ODXOLCKQTOZPJN-UHFFFAOYSA-N 1 1 378.501 4.232 40 30 GIEBMO N#Cc1ccc(Nc2nccc([C@H]3CCC[N@H+]3Cc3cccc4[nH]ccc43)n2)cn1 ZINC000585294178 570720435 /nfs/dbraw/zinc/72/04/35/570720435.db2.gz PBMMLMXUICPVNI-JOCHJYFZSA-N 1 1 395.470 4.305 40 30 GIEBMO C=CC[C@@H]1CC=C[C@H](CC=C)[N@H+]1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000169682776 570904593 /nfs/dbraw/zinc/90/45/93/570904593.db2.gz SBHWYMPHTLLVGA-YNEHKIRRSA-N 1 1 375.328 4.332 40 30 GIEBMO CC(C)(C)OC(=O)N1CC[NH+](Cc2ccc(-c3ccccc3C#N)cc2)CC1 ZINC000022115686 208811757 /nfs/dbraw/zinc/81/17/57/208811757.db2.gz XVEKVNQEWDNLEO-UHFFFAOYSA-N 1 1 377.488 4.278 40 30 GIEBMO C=CCOc1cccc(NC(=S)NCc2ccccc2-n2cc[nH+]c2C)c1 ZINC000225451298 570456125 /nfs/dbraw/zinc/45/61/25/570456125.db2.gz HQNFXCXZRTVFKT-UHFFFAOYSA-N 1 1 378.501 4.232 40 30 GIEBMO CN(C)c1ccc(/C=C\C=[NH+]\NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000008627733 570536075 /nfs/dbraw/zinc/53/60/75/570536075.db2.gz TXOBEVDYMLFYEO-ZCSBBECESA-N 1 1 382.577 4.185 40 30 GIEBMO CN(C)c1ccc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cc1 ZINC000585295424 570718386 /nfs/dbraw/zinc/71/83/86/570718386.db2.gz YYZYACGSCLFBDW-QHCPKHFHSA-N 1 1 398.514 4.495 40 30 GIEBMO C=CCSc1nnc(NC(=O)c2ccc(C[N@@H+]3CCC[C@@H](C)C3)cc2)s1 ZINC000223003066 571045869 /nfs/dbraw/zinc/04/58/69/571045869.db2.gz JWNWBQZJSPMKSF-CQSZACIVSA-N 1 1 388.562 4.300 40 30 GIEBMO CC[C@H]1/C(=N\O)C[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000100567778 522979898 /nfs/dbraw/zinc/97/98/98/522979898.db2.gz XHWQPGMAHKBRBX-FZGJKKLJSA-N 1 1 384.392 4.135 40 30 GIEBMO N#Cc1ccccc1C(=O)N1CCC[C@]2(CCC[N@@H+]2Cc2cccc(F)c2)CC1 ZINC000585100144 570711246 /nfs/dbraw/zinc/71/12/46/570711246.db2.gz GTXMDJOXTUHFCC-DEOSSOPVSA-N 1 1 391.490 4.358 40 30 GIEBMO Cc1cccnc1C[N@H+]1CCCC[C@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293208 570719278 /nfs/dbraw/zinc/71/92/78/570719278.db2.gz DNDPLOJZZRKQBJ-QFIPXVFZSA-N 1 1 399.502 4.226 40 30 GIEBMO Cc1cccnc1C[N@@H+]1CCCC[C@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293208 570719284 /nfs/dbraw/zinc/71/92/84/570719284.db2.gz DNDPLOJZZRKQBJ-QFIPXVFZSA-N 1 1 399.502 4.226 40 30 GIEBMO BrC(/C=N\N1CC[NH+](Cc2ccccc2)CC1)=C\c1ccccc1 ZINC000013899263 518205761 /nfs/dbraw/zinc/20/57/61/518205761.db2.gz DYNORDCFBLDDQF-MLCVWVIHSA-N 1 1 384.321 4.226 40 30 GIEBMO C#CCOc1cccc(C[N@@H+]2CCc3onc(-c4ccc(F)c(F)c4)c3C2)c1 ZINC000036741536 518330501 /nfs/dbraw/zinc/33/05/01/518330501.db2.gz QTPXQPWVRRSAKP-UHFFFAOYSA-N 1 1 380.394 4.190 40 30 GIEBMO C#CCOc1cccc(C[N@H+]2CCc3onc(-c4ccc(F)c(F)c4)c3C2)c1 ZINC000036741536 518330506 /nfs/dbraw/zinc/33/05/06/518330506.db2.gz QTPXQPWVRRSAKP-UHFFFAOYSA-N 1 1 380.394 4.190 40 30 GIEBMO C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc([NH+](CC)CC)cc3)c2C)C1=O ZINC000409138794 526405496 /nfs/dbraw/zinc/40/54/96/526405496.db2.gz IATYOCYVLVMJMX-RCCKNPSSSA-N 1 1 392.503 4.019 40 30 GIEBMO C=CCOc1c(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)cccc1OC ZINC000012345955 570237081 /nfs/dbraw/zinc/23/70/81/570237081.db2.gz ZLIRGENKUOILJW-SVGJNIJCSA-N 1 1 397.490 4.414 40 30 GIEBMO CC(C)(O)C#Cc1ccc(C[NH2+][C@@H](Cc2ccsc2)c2nccs2)cc1 ZINC000019080869 209172785 /nfs/dbraw/zinc/17/27/85/209172785.db2.gz FIAHFWFDNHLBCX-IBGZPJMESA-N 1 1 382.554 4.401 40 30 GIEBMO Cc1cnccc1C[N@H+]1CCCC[C@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293749 570262960 /nfs/dbraw/zinc/26/29/60/570262960.db2.gz LPFZDDFNQNXHNU-QFIPXVFZSA-N 1 1 399.502 4.226 40 30 GIEBMO Cc1cnccc1C[N@@H+]1CCCC[C@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293749 570262961 /nfs/dbraw/zinc/26/29/61/570262961.db2.gz LPFZDDFNQNXHNU-QFIPXVFZSA-N 1 1 399.502 4.226 40 30 GIEBMO N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[N@H+](Cc3ccc(F)cc3)C2)c1 ZINC000020503498 575369906 /nfs/dbraw/zinc/36/99/06/575369906.db2.gz ZFTAOVXWJPSTAF-PZJWPPBQSA-N 1 1 399.469 4.145 40 30 biogenic,in-vitro GIEBMO Cc1ccc(CCC[N@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)o1 ZINC000585295044 570274938 /nfs/dbraw/zinc/27/49/38/570274938.db2.gz YHMSURNUEXPGJI-LJQANCHMSA-N 1 1 393.516 4.246 40 30 GIEBMO CN(C)c1ccc(/C=C/C=[NH+]\NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000008627732 570536036 /nfs/dbraw/zinc/53/60/36/570536036.db2.gz TXOBEVDYMLFYEO-WVAHHYLBSA-N 1 1 382.577 4.185 40 30 GIEBMO COCc1ccc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294751 570719108 /nfs/dbraw/zinc/71/91/08/570719108.db2.gz JEEFTIMKNITICG-OAQYLSRUSA-N 1 1 389.459 4.168 40 30 GIEBMO COCc1ccc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294751 570719112 /nfs/dbraw/zinc/71/91/12/570719112.db2.gz JEEFTIMKNITICG-OAQYLSRUSA-N 1 1 389.459 4.168 40 30 GIEBMO C(=N\N1CC[NH+](Cc2ccccc2)CC1)\c1ccc(OCc2ccccc2)cc1 ZINC000013633096 570764580 /nfs/dbraw/zinc/76/45/80/570764580.db2.gz KVDVAWBLDPOQCG-XHPQRKPJSA-N 1 1 385.511 4.417 40 30 GIEBMO CC(C)CC[N@@H+]1CC(F)(F)C[C@@]2(CCCN(c3cccc(C#N)c3)C2=O)C1 ZINC000306140719 212052750 /nfs/dbraw/zinc/05/27/50/212052750.db2.gz VBZBBYANGXFMER-FQEVSTJZSA-N 1 1 375.463 4.059 40 30 GIEBMO CC(C)CC[N@H+]1CC(F)(F)C[C@@]2(CCCN(c3cccc(C#N)c3)C2=O)C1 ZINC000306140719 212052753 /nfs/dbraw/zinc/05/27/53/212052753.db2.gz VBZBBYANGXFMER-FQEVSTJZSA-N 1 1 375.463 4.059 40 30 GIEBMO CC1=C[C@@H](C[N@@H+](C)CCC#N)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1 ZINC000030882912 560089643 /nfs/dbraw/zinc/08/96/43/560089643.db2.gz VGJRAUJCHRODHZ-ACRUOGEOSA-N 1 1 393.535 4.374 40 30 biogenic,in-vitro GIEBMO Cc1cncc(C[N@@H+]2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c1 ZINC000585294143 570717870 /nfs/dbraw/zinc/71/78/70/570717870.db2.gz ORZGKQAXWIIECJ-QFIPXVFZSA-N 1 1 399.502 4.226 40 30 GIEBMO Cc1cncc(C[N@H+]2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c1 ZINC000585294143 570717872 /nfs/dbraw/zinc/71/78/72/570717872.db2.gz ORZGKQAXWIIECJ-QFIPXVFZSA-N 1 1 399.502 4.226 40 30 GIEBMO Cc1ccc(C[N@@H+]2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)o1 ZINC000585294087 570719139 /nfs/dbraw/zinc/71/91/39/570719139.db2.gz NNVVRQGTRUOLEL-NRFANRHFSA-N 1 1 388.475 4.424 40 30 GIEBMO Cc1ccc(C[N@H+]2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)o1 ZINC000585294087 570719141 /nfs/dbraw/zinc/71/91/41/570719141.db2.gz NNVVRQGTRUOLEL-NRFANRHFSA-N 1 1 388.475 4.424 40 30 GIEBMO C=CCOc1c(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)cccc1OC ZINC000012238113 209164520 /nfs/dbraw/zinc/16/45/20/209164520.db2.gz ZIDIXLVNOMAIQS-QRQCMCJISA-N 1 1 397.490 4.414 40 30 GIEBMO C/[NH+]=C1\Sc2nc3cc4c(cc3cc2CN1CCc1ccccc1)OCO4 ZINC000013511174 518574275 /nfs/dbraw/zinc/57/42/75/518574275.db2.gz GQDLCXZXKWWNHE-DQRAZIAOSA-N 1 1 377.469 4.100 40 30 GIEBMO C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000020493551 518941872 /nfs/dbraw/zinc/94/18/72/518941872.db2.gz QBVHMTUZCJRNKD-SFHVURJKSA-N 1 1 391.515 4.087 40 30 GIEBMO N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@@H+](Cc3ccc(F)cc3)C2)c1 ZINC000020503306 575369887 /nfs/dbraw/zinc/36/98/87/575369887.db2.gz YLSRTKGUUIPNPX-PZJWPPBQSA-N 1 1 399.469 4.145 40 30 biogenic,in-vitro GIEBMO C#CCOc1ccc(C[N@H+](Cc2cccs2)Cc2cccnc2)cc1OC ZINC000013569733 518324733 /nfs/dbraw/zinc/32/47/33/518324733.db2.gz JWWCQFWBNBMMRN-UHFFFAOYSA-N 1 1 378.497 4.366 40 30 GIEBMO C#CCOc1ccc(C[N@@H+](Cc2cccs2)Cc2cccnc2)cc1OC ZINC000013569733 518324737 /nfs/dbraw/zinc/32/47/37/518324737.db2.gz JWWCQFWBNBMMRN-UHFFFAOYSA-N 1 1 378.497 4.366 40 30 GIEBMO C#CC[N@H+](C)C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3cccnc3)o2)C[C@H]1C(C)C ZINC000030882924 560089647 /nfs/dbraw/zinc/08/96/47/560089647.db2.gz IVXCKRAQVMGOQV-ACRUOGEOSA-N 1 1 378.520 4.094 40 30 biogenic,in-vitro GIEBMO N#Cc1ccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)[N@@H+]3Cc2ccc(F)cc2)cc1 ZINC000035289790 570304777 /nfs/dbraw/zinc/30/47/77/570304777.db2.gz AEJNCFNVFYDMSE-FRIKZZABSA-N 1 1 392.478 4.405 40 30 GIEBMO COCc1ccc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294750 570718264 /nfs/dbraw/zinc/71/82/64/570718264.db2.gz JEEFTIMKNITICG-NRFANRHFSA-N 1 1 389.459 4.168 40 30 GIEBMO COCc1ccc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294750 570718265 /nfs/dbraw/zinc/71/82/65/570718265.db2.gz JEEFTIMKNITICG-NRFANRHFSA-N 1 1 389.459 4.168 40 30 GIEBMO CC(C)(C)n1nnnc1[C@H](c1ccc(C#N)cc1)[N@@H+]1CCCC2(CCCCC2)C1 ZINC000057710566 823323878 /nfs/dbraw/zinc/32/38/78/823323878.db2.gz XRUBVUARCYWWMP-FQEVSTJZSA-N 1 1 392.551 4.435 40 30 GIEBMO CC(C)(C)n1nnnc1[C@H](c1ccc(C#N)cc1)[N@H+]1CCCC2(CCCCC2)C1 ZINC000057710566 823323885 /nfs/dbraw/zinc/32/38/85/823323885.db2.gz XRUBVUARCYWWMP-FQEVSTJZSA-N 1 1 392.551 4.435 40 30 GIEBMO Cc1ccc(C[NH+]2CCN(/N=C\c3cc([N+](=O)[O-])ccc3Cl)CC2)c(C)c1 ZINC000028351338 820328713 /nfs/dbraw/zinc/32/87/13/820328713.db2.gz NKLSKSQTTKYZOK-XKZIYDEJSA-N 1 1 386.883 4.017 40 30 GIEBMO N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@@H+](Cc3ccccc3)C2)c1 ZINC000005413590 560201786 /nfs/dbraw/zinc/20/17/86/560201786.db2.gz RSQUVKQASSKEPB-RBBKRZOGSA-N 1 1 381.479 4.006 40 30 biogenic,in-vitro GIEBMO C=CCOc1cccc(NC(=S)NCc2ccc(-n3cc[nH+]c3C)cc2)c1 ZINC000225458518 570456160 /nfs/dbraw/zinc/45/61/60/570456160.db2.gz MNNHFZJOEUXWNM-UHFFFAOYSA-N 1 1 378.501 4.232 40 30 GIEBMO CN(C)c1ccc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cc1 ZINC000585295423 570717919 /nfs/dbraw/zinc/71/79/19/570717919.db2.gz YYZYACGSCLFBDW-HSZRJFAPSA-N 1 1 398.514 4.495 40 30 GIEBMO C=CC[NH+](CC=C)CCNc1cc(C)nc(Nc2nc3ccc(Cl)cc3[nH]2)n1 ZINC000001706643 570252396 /nfs/dbraw/zinc/25/23/96/570252396.db2.gz SASMBUVNGXXJEA-UHFFFAOYSA-N 1 1 397.914 4.144 40 30 GIEBMO CCN(CC)c1ccc(/C=[NH+]\NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000035073865 570549108 /nfs/dbraw/zinc/54/91/08/570549108.db2.gz KIZYRUXMNPOISF-HAHDFKILSA-N 1 1 384.593 4.300 40 30 GIEBMO C=CC[C@H]1C=CC[C@H](CC=C)[N@@H+]1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000005188448 817558460 /nfs/dbraw/zinc/55/84/60/817558460.db2.gz SBHWYMPHTLLVGA-AVGNSLFASA-N 1 1 375.328 4.332 40 30 GIEBMO C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000020493550 518942072 /nfs/dbraw/zinc/94/20/72/518942072.db2.gz QBVHMTUZCJRNKD-GOSISDBHSA-N 1 1 391.515 4.087 40 30 GIEBMO CC[C@H]1/C(=N\O)C[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000100567781 522982615 /nfs/dbraw/zinc/98/26/15/522982615.db2.gz XHWQPGMAHKBRBX-XMSRZWOKSA-N 1 1 384.392 4.135 40 30 GIEBMO BrC(/C=N/N1CC[NH+](Cc2ccccc2)CC1)=C\c1ccccc1 ZINC000019771392 570218248 /nfs/dbraw/zinc/21/82/48/570218248.db2.gz DYNORDCFBLDDQF-IJDGKNKPSA-N 1 1 384.321 4.226 40 30 GIEBMO Cc1ccc(CCC[N@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585293986 570263589 /nfs/dbraw/zinc/26/35/89/570263589.db2.gz MMJFQQQKYGFJCN-OAQYLSRUSA-N 1 1 388.475 4.158 40 30 GIEBMO CCCc1ccc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)o1 ZINC000585293372 570719202 /nfs/dbraw/zinc/71/92/02/570719202.db2.gz GBUMWKQDMKQXOF-LJQANCHMSA-N 1 1 393.516 4.458 40 30 GIEBMO N#Cc1ccc(Nc2nccc([C@@H]3CCC[N@@H+]3Cc3cc4ccccc4[nH]3)n2)cn1 ZINC000585295102 570719213 /nfs/dbraw/zinc/71/92/13/570719213.db2.gz ZZWZPQITZIMXQO-QFIPXVFZSA-N 1 1 395.470 4.305 40 30 GIEBMO N#Cc1ccc(Nc2nccc([C@@H]3CCC[N@H+]3Cc3cc4ccccc4[nH]3)n2)cn1 ZINC000585295102 570719215 /nfs/dbraw/zinc/71/92/15/570719215.db2.gz ZZWZPQITZIMXQO-QFIPXVFZSA-N 1 1 395.470 4.305 40 30 GIEBMO C#CCn1cc(C[N@@H+]2CCC[C@H](n3c(=O)oc4ccccc43)C2)c2ccccc21 ZINC000012089314 212095829 /nfs/dbraw/zinc/09/58/29/212095829.db2.gz MZRUVEDYNXRAPC-IBGZPJMESA-N 1 1 385.467 4.020 40 30 GIEBMO NC(=[NH2+])NN=C(c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1 ZINC000005785365 570456408 /nfs/dbraw/zinc/45/64/08/570456408.db2.gz ADAFTDLZRBWZOK-QRVIBDJDSA-N 1 1 375.181 4.038 40 30 GIEBMO N#Cc1ccccc1C(=O)N1CCC[C@@]2(CCC[N@@H+]2Cc2cccc(F)c2)CC1 ZINC000585100145 570710770 /nfs/dbraw/zinc/71/07/70/570710770.db2.gz GTXMDJOXTUHFCC-XMMPIXPASA-N 1 1 391.490 4.358 40 30 GIEBMO CCCc1ccc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)o1 ZINC000585293366 570717358 /nfs/dbraw/zinc/71/73/58/570717358.db2.gz GBUMWKQDMKQXOF-IBGZPJMESA-N 1 1 393.516 4.458 40 30 GIEBMO N#Cc1ccc(Nc2cccc([C@H]3CCC[N@H+]3CCOCc3ccccc3)n2)cn1 ZINC000585294534 570717881 /nfs/dbraw/zinc/71/78/81/570717881.db2.gz HXGRQCFHMBFOHE-HSZRJFAPSA-N 1 1 399.498 4.446 40 30 GIEBMO Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@H+](Cc2cccc(C#N)c2)C1 ZINC000020503218 575369690 /nfs/dbraw/zinc/36/96/90/575369690.db2.gz FTHNQIMOKZAOOH-FCHUYYIVSA-N 1 1 395.506 4.315 40 30 biogenic,in-vitro GIEBMO Cc1ccc(C[NH+]2CCN(/N=C/c3ccc(Br)s3)CC2)c(C)c1 ZINC000019791058 524453545 /nfs/dbraw/zinc/45/35/45/524453545.db2.gz RUMOQAVYOVHGJS-UDWIEESQSA-N 1 1 392.366 4.279 40 30 GIEBMO C=CCSc1nnc(NC(=O)c2ccc(C[N@@H+]3CCC[C@H](C)C3)cc2)s1 ZINC000260810750 570707259 /nfs/dbraw/zinc/70/72/59/570707259.db2.gz JWNWBQZJSPMKSF-AWEZNQCLSA-N 1 1 388.562 4.300 40 30 GIEBMO C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](CCC)C1 ZINC000072391183 518931129 /nfs/dbraw/zinc/93/11/29/518931129.db2.gz NDIKDDLJJHWHOZ-DEOSSOPVSA-N 1 1 377.532 4.086 40 30 GIEBMO COc1cc(N2CCCCC2)c(OC)cc1/C=[NH+]/OCc1ccccc1C#N ZINC000408596270 532954515 /nfs/dbraw/zinc/95/45/15/532954515.db2.gz QUAHWYUHLIENEF-BUVRLJJBSA-N 1 1 379.460 4.116 40 30 GIEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/S/C(=N/C)N(C)C3=O)c2C)cc1 ZINC000408930401 528291988 /nfs/dbraw/zinc/29/19/88/528291988.db2.gz WOBJSFPVUCUZNJ-XATRHVNRSA-N 1 1 396.560 4.472 40 30 GIEBMO C=CCc1cc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)cc(OC)c1O ZINC000012345163 570236710 /nfs/dbraw/zinc/23/67/10/570236710.db2.gz UAIINZYYAZSDAP-SVGJNIJCSA-N 1 1 397.490 4.283 40 30 GIEBMO Cc1cncc(C[N@@H+]2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c1 ZINC000585294141 570718320 /nfs/dbraw/zinc/71/83/20/570718320.db2.gz ORZGKQAXWIIECJ-JOCHJYFZSA-N 1 1 399.502 4.226 40 30 GIEBMO Cc1cncc(C[N@H+]2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c1 ZINC000585294141 570718322 /nfs/dbraw/zinc/71/83/22/570718322.db2.gz ORZGKQAXWIIECJ-JOCHJYFZSA-N 1 1 399.502 4.226 40 30 GIEBMO CCCCCOc1ccc(C(=O)C(C)[N+](=O)CC(=NO)c2ccccc2)cc1 ZINC000013102267 818202446 /nfs/dbraw/zinc/20/24/46/818202446.db2.gz IXBWJUGUZGQTNI-ZSZRHJLVSA-N 1 1 382.460 4.288 40 30 GIEBMO CN(C)c1ccc(/C=C/C=[NH+]/NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000008627734 221047224 /nfs/dbraw/zinc/04/72/24/221047224.db2.gz TXOBEVDYMLFYEO-SHVGQUPYSA-N 1 1 382.577 4.185 40 30 GIEBMO C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](C(C)C)C1 ZINC000019447908 518921239 /nfs/dbraw/zinc/92/12/39/518921239.db2.gz LTQZYHGCAWITQY-XMMPIXPASA-N 1 1 377.532 4.084 40 30 GIEBMO C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](CC(C)C)C1 ZINC000072391186 518923408 /nfs/dbraw/zinc/92/34/08/518923408.db2.gz PDGYPJXKFPTDPU-RUZDIDTESA-N 1 1 391.559 4.332 40 30 GIEBMO COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@@H]1CC=C(C)C[C@H]1C)[N@H+](C)CC3)OCO2 ZINC000033924778 521884430 /nfs/dbraw/zinc/88/44/30/521884430.db2.gz FKYITSOBJSHMDA-TXGMUJQVSA-N 1 1 397.515 4.461 40 30 GIEBMO COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@@H]1CC=C(C)C[C@H]1C)[N@@H+](C)CC3)OCO2 ZINC000033924778 521884438 /nfs/dbraw/zinc/88/44/38/521884438.db2.gz FKYITSOBJSHMDA-TXGMUJQVSA-N 1 1 397.515 4.461 40 30 GIEBMO