smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(CCNc2cc(Br)ccc2C#N)CC1 ZINC000039956474 183024505 /nfs/dbraw/zinc/02/45/05/183024505.db2.gz CWQGZYDMHCLAKV-UHFFFAOYSA-N 1 0 323.238 1.980 40 30 DDEBRO C=CCN1CCN(C)C2(CC[NH+](Cc3cccnc3)CC2)C1=O ZINC000096230080 275427901 /nfs/dbraw/zinc/42/79/01/275427901.db2.gz WRHUIZUAPVYSLH-UHFFFAOYSA-N 1 0 314.433 1.376 40 30 DDEBRO C=CCO[C@H]1CC[N@H+](Cc2cnn(C)c2)[C@H]1Cc1cnn(C)c1 ZINC000096200670 407248383 /nfs/dbraw/zinc/24/83/83/407248383.db2.gz KWNGWPJWYFTDQS-IRXDYDNUSA-N 1 0 315.421 1.542 40 30 DDEBRO CC(C=NNC(=S)SCc1ccccc1)=NNC(N)=[NH2+] ZINC000008647794 181570233 /nfs/dbraw/zinc/57/02/33/181570233.db2.gz LDEMRUZJXFCTQM-CZCKSJKESA-N 1 0 308.436 1.639 40 30 DDEBRO C[C@H]1[C@]2([NH3+])NC(=O)[C@@]1(C#N)C(C#N)(C#N)[C@@H](c1ccccc1)[C@@H]2C ZINC000102716865 407326245 /nfs/dbraw/zinc/32/62/45/407326245.db2.gz OQDDBYZZDVFWSE-JTSBYRMPSA-N 1 0 319.368 1.384 40 30 DDEBRO C#CCN(C)Cc1nc(C2(O)CC[NH+](C(C)C)CC2)cs1 ZINC000225470038 407587745 /nfs/dbraw/zinc/58/77/45/407587745.db2.gz ZOTCQUKLTKPQQJ-UHFFFAOYSA-N 1 0 307.463 1.900 40 30 biogenic,in-vitro DDEBRO N#Cc1csc(C[NH+]2CCC(N3CCCNC3=O)CC2)c1 ZINC000093669550 193287712 /nfs/dbraw/zinc/28/77/12/193287712.db2.gz DTTPXWUUEJSFHJ-UHFFFAOYSA-N 1 0 304.419 1.999 40 30 DDEBRO CC[NH+]1CCN(c2c(N)cc(C#N)n2C[C@H]2CCCO2)CC1 ZINC000225869727 407609512 /nfs/dbraw/zinc/60/95/12/407609512.db2.gz DCHNXYATJXIXLS-CQSZACIVSA-N 1 0 303.410 1.263 40 30 DDEBRO COc1ccccc1CNC(=[NH2+])Nc1ncccc1[N+](=O)[O-] ZINC000225240358 490700638 /nfs/dbraw/zinc/70/06/38/490700638.db2.gz MISKIVHDWXAMJR-UHFFFAOYSA-N 1 0 301.306 1.925 40 30 DDEBRO C[NH+]1CCN(c2c(N)cc(C#N)n2Cc2ccccc2F)CC1 ZINC000225869339 407609043 /nfs/dbraw/zinc/60/90/43/407609043.db2.gz GRTKNGJREQIBHR-UHFFFAOYSA-N 1 0 313.380 1.881 40 30 DDEBRO C[NH+](C)C[C@@H]1Cn2nccc2CN(Cc2ccccc2C#N)C1 ZINC000306133099 282128857 /nfs/dbraw/zinc/12/88/57/282128857.db2.gz MBTLXAXTMMOCQG-HNNXBMFYSA-N 1 0 309.417 1.948 40 30 DDEBRO CCc1ccccc1-n1nc(C#N)c(N2CCN(CC)CC2)n1 ZINC000256048862 354388597 /nfs/dbraw/zinc/38/85/97/354388597.db2.gz WRXYNMFAZSTEKG-UHFFFAOYSA-N 1 0 310.405 1.843 40 30 DDEBRO N#CC1C(=O)Nc2ncnn2C12CC[NH+](Cc1ccccc1)CC2 ZINC000020673385 283055590 /nfs/dbraw/zinc/05/55/90/283055590.db2.gz AKPGQLYPAPKIFF-CQSZACIVSA-N 1 0 322.372 1.361 40 30 DDEBRO COc1ccc2c(c1O)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(N)C(=O)C3 ZINC000242498642 257120769 /nfs/dbraw/zinc/12/07/69/257120769.db2.gz HKVNAOURSLZOTE-SUFBMKPHSA-N 1 0 314.385 1.330 40 30 DDEBRO C=CCNC(=O)[C@@]1(Cc2cc([C@@H]3CCOC3)no2)CCC[NH2+]C1 ZINC000072394752 406882193 /nfs/dbraw/zinc/88/21/93/406882193.db2.gz PHKKBKBIEOYGDZ-CXAGYDPISA-N 1 0 319.405 1.393 40 30 DDEBRO C=CCN1C(=O)CC[C@@]12CCC[N@@H+](Cc1cncn1C)CC2 ZINC000096217872 407252245 /nfs/dbraw/zinc/25/22/45/407252245.db2.gz JBEZPXYXGBGNGB-QGZVFWFLSA-N 1 0 302.422 1.953 40 30 DDEBRO C[NH+](C)C[C@@H]1Cn2ccnc2CN(Cc2cccc(C#N)c2)C1 ZINC000096188206 407245745 /nfs/dbraw/zinc/24/57/45/407245745.db2.gz VZVDQYLEKKBZMP-KRWDZBQOSA-N 1 0 309.417 1.948 40 30 DDEBRO C#CC(C)(C)OC[C@@H](O)C[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1 ZINC000226071999 222205721 /nfs/dbraw/zinc/20/57/21/222205721.db2.gz UKUDAKQJQSYFTD-INIZCTEOSA-N 1 0 321.397 1.961 40 30 DDEBRO CCN1CCN(c2nn(-c3ccccc3OC)nc2C#N)CC1 ZINC000256047209 354388736 /nfs/dbraw/zinc/38/87/36/354388736.db2.gz LDCGTDRCEQNRRC-UHFFFAOYSA-N 1 0 312.377 1.289 40 30 DDEBRO O=C1O[C@@H](C[NH+]2CCCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1 ZINC000004722206 181142206 /nfs/dbraw/zinc/14/22/06/181142206.db2.gz HLKJBTYCFCJCMQ-ODYDIQAQSA-N 1 0 308.294 1.438 40 30 DDEBRO CN(C)CC(C[NH+](C)C)C(=O)C=Cc1ccc2c(c1)OCO2 ZINC000031960595 406945078 /nfs/dbraw/zinc/94/50/78/406945078.db2.gz AKSYZSURTYBMGJ-ALCCZGGFSA-N 1 0 304.390 1.737 40 30 DDEBRO C[NH+](C)C[C@H]1Cn2nccc2CN(Cc2ccccc2C#N)C1 ZINC000306133100 231087564 /nfs/dbraw/zinc/08/75/64/231087564.db2.gz MBTLXAXTMMOCQG-OAHLLOKOSA-N 1 0 309.417 1.948 40 30 DDEBRO Cc1ccc(NC(=[NH2+])Nc2nc(C)c(CC#N)c(=O)[nH]2)c(C)c1 ZINC000020555632 182231581 /nfs/dbraw/zinc/23/15/81/182231581.db2.gz GSSUMYCWOXVZAY-UHFFFAOYSA-N 1 0 310.361 1.820 40 30 DDEBRO Cc1nc(N2CC[NH+](Cc3ccccc3)CC2)[nH]c(=O)c1CC#N ZINC000013639811 406864767 /nfs/dbraw/zinc/86/47/67/406864767.db2.gz AHOOVHQKNQLTSK-UHFFFAOYSA-N 1 0 323.400 1.467 40 30 DDEBRO C=CCNC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)NC)C1CCCCC1 ZINC000225401243 407581453 /nfs/dbraw/zinc/58/14/53/407581453.db2.gz VYXKAJLRFVJXDC-LSDHHAIUSA-N 1 0 307.438 1.448 40 30 biogenic,in-vitro DDEBRO C=CC[N@@H+]1CCOC[C@@]2(CN(Cc3ccsc3)CCO2)C1 ZINC000096049784 407228563 /nfs/dbraw/zinc/22/85/63/407228563.db2.gz BRSACVVMRUYPLV-INIZCTEOSA-N 1 0 308.447 1.837 40 30 DDEBRO CC[NH+](CC)C[C@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)O1 ZINC000004722210 276109853 /nfs/dbraw/zinc/10/98/53/276109853.db2.gz HJORXTHPGVRDBO-ODYDIQAQSA-N 1 0 310.310 1.684 40 30 DDEBRO COc1ccccc1N1CCN(C(=O)C[n+]2ccccc2)CC1 ZINC000035291289 524547406 /nfs/dbraw/zinc/54/74/06/524547406.db2.gz BEIVFGZHJCLCRV-UHFFFAOYSA-N 1 0 312.393 1.332 40 30 DDEBRO C=CC[N@H+]1CCOCC2(CCN(C(=O)C3CC(F)C3)CC2)C1 ZINC000585102440 354807887 /nfs/dbraw/zinc/80/78/87/354807887.db2.gz LNRSYLDLUQJJJB-UHFFFAOYSA-N 1 0 310.413 1.862 40 30 DDEBRO CCCCCCCC[NH+](CCOCCO)CCOCCO ZINC000100071524 407306995 /nfs/dbraw/zinc/30/69/95/407306995.db2.gz BBLLNWPZRQWZSP-UHFFFAOYSA-N 1 0 305.459 1.667 40 30 DDEBRO CC[NH+]1CCN(c2c(N)cc(C#N)n2C[C@@H]2CCCO2)CC1 ZINC000225869716 407607729 /nfs/dbraw/zinc/60/77/29/407607729.db2.gz DCHNXYATJXIXLS-AWEZNQCLSA-N 1 0 303.410 1.263 40 30 DDEBRO C[C@H](C[NH+]1C[C@@H](C)C[C@H](C)C1)NS(=O)(=O)CCCC#N ZINC000096470354 298655533 /nfs/dbraw/zinc/65/55/33/298655533.db2.gz OJIPSSBNVRHKET-MELADBBJSA-N 1 0 301.456 1.576 40 30 DDEBRO C[NH2+]CC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103711487 257121711 /nfs/dbraw/zinc/12/17/11/257121711.db2.gz JEJVSWNZHUQRQI-UHFFFAOYSA-N 1 0 302.165 1.493 40 30 DDEBRO CCOC(=O)C=C(N)[NH2+]Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000016682249 182057265 /nfs/dbraw/zinc/05/72/65/182057265.db2.gz IMOOKMDTRZLWPV-UHFFFAOYSA-N 1 0 300.702 1.886 40 30 DDEBRO Cc1n[n+](CC(=O)c2ccc(Br)cc2)c(N)n1C ZINC000004176487 181082008 /nfs/dbraw/zinc/08/20/08/181082008.db2.gz AOOLHOWLOUQMMG-UHFFFAOYSA-O 1 0 310.175 1.244 40 30 DDEBRO CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(OCCCC#N)c1 ZINC000017039879 406883912 /nfs/dbraw/zinc/88/39/12/406883912.db2.gz MHPOXNRVMHQWDE-UHFFFAOYSA-N 1 0 300.366 1.555 40 30 DDEBRO CCOC(=O)c1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000036627579 406981374 /nfs/dbraw/zinc/98/13/74/406981374.db2.gz BMRBBDPTBYKOMM-UHFFFAOYSA-N 1 0 315.305 1.942 40 30 DDEBRO CCCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccccc2OC)n1 ZINC000020503576 182225281 /nfs/dbraw/zinc/22/52/81/182225281.db2.gz JGVTVCMPLFKTRG-UHFFFAOYSA-N 1 0 301.350 1.789 40 30 DDEBRO C#CCC[NH+]1CCN(Cc2cnc(N3CCCCC3)nc2)CC1 ZINC000022917295 182341165 /nfs/dbraw/zinc/34/11/65/182341165.db2.gz CMQXCBGZYKCNHZ-UHFFFAOYSA-N 1 0 313.449 1.608 40 30 DDEBRO Cc1cc[n+]2cc(-c3ccc(C=NNC(=N)N)cc3)n(C)c2c1 ZINC000031960830 406944725 /nfs/dbraw/zinc/94/47/25/406944725.db2.gz QZVUVCKNAPAQIZ-JMIUGGIZSA-N 1 0 307.381 1.347 40 30 DDEBRO C=CC[N@@H+]1CCOC[C@@]2(CN(Cc3cccnc3)CCO2)C1 ZINC000096049798 407228130 /nfs/dbraw/zinc/22/81/30/407228130.db2.gz IHQLDOFPXVVKHF-KRWDZBQOSA-N 1 0 303.406 1.171 40 30 DDEBRO C=CC[N@@H+]1CC[C@H]2O[C@H](C(=O)NCc3cccnc3)CC[C@H]21 ZINC000096100058 407236735 /nfs/dbraw/zinc/23/67/35/407236735.db2.gz TWLOAQFKEUCFDO-OAGGEKHMSA-N 1 0 301.390 1.506 40 30 DDEBRO C=CC[N@@H+]1CCOC[C@@]2(CN(Cc3ccncc3)CCO2)C1 ZINC000096049800 407228058 /nfs/dbraw/zinc/22/80/58/407228058.db2.gz JZCHHYWUWNZTMN-KRWDZBQOSA-N 1 0 303.406 1.171 40 30 DDEBRO C[NH+]1CCN(c2c(N)cc(C#N)n2Cc2cccc(F)c2)CC1 ZINC000225869361 407610433 /nfs/dbraw/zinc/61/04/33/407610433.db2.gz IQKGKADQUMVDNN-UHFFFAOYSA-N 1 0 313.380 1.881 40 30 DDEBRO CC[NH+](CC)C[C@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 ZINC000001684418 279136531 /nfs/dbraw/zinc/13/65/31/279136531.db2.gz HJORXTHPGVRDBO-NGPAHMQLSA-N 1 0 310.310 1.684 40 30 DDEBRO C=CCO[C@@H]1CC[N@@H+](CC(=O)N(C)C)[C@H]1Cc1cccnc1 ZINC000096069841 407234013 /nfs/dbraw/zinc/23/40/13/407234013.db2.gz LMKVWHLDDRSUDE-JKSUJKDBSA-N 1 0 303.406 1.358 40 30 DDEBRO C=CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C ZINC000067870676 407287993 /nfs/dbraw/zinc/28/79/93/407287993.db2.gz YKUXIXKPTKHWLS-HRCADAONSA-N 1 0 308.470 1.522 40 30 biogenic,in-vitro DDEBRO C[NH+](C)C[C@H]1OC[C@H]2CN(C(=O)c3ccc(C#N)cc3)CC[C@H]21 ZINC000096187307 407245647 /nfs/dbraw/zinc/24/56/47/407245647.db2.gz MPXCHVXOMZKZJV-BRWVUGGUSA-N 1 0 313.401 1.597 40 30 DDEBRO C=CC[N@H+]1CCOCC2(CC(Cc3nc(N)ncc3F)C2)C1 ZINC000257335112 203057705 /nfs/dbraw/zinc/05/77/05/203057705.db2.gz YISAOFSUSMWZKJ-UHFFFAOYSA-N 1 0 306.385 1.655 40 30 DDEBRO Cc1nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH]c(=O)c1CC#N ZINC000020503052 182225240 /nfs/dbraw/zinc/22/52/40/182225240.db2.gz CQZBSMXFBCAICE-UHFFFAOYSA-N 1 0 316.752 1.856 40 30 DDEBRO C=CC[N@@H+]1CCOC[C@]2(CN(Cc3ccccn3)CCO2)C1 ZINC000096049795 407228578 /nfs/dbraw/zinc/22/85/78/407228578.db2.gz ZXTBQPDGCPYPBS-QGZVFWFLSA-N 1 0 303.406 1.171 40 30 DDEBRO C=CC[N@@H+]1CCOC[C@]2(CN(Cc3ccsc3)CCO2)C1 ZINC000096049783 407228431 /nfs/dbraw/zinc/22/84/31/407228431.db2.gz BRSACVVMRUYPLV-MRXNPFEDSA-N 1 0 308.447 1.837 40 30 DDEBRO C=CC[N@@H+]1CC[C@H]2O[C@H](C(=O)NCc3ccccn3)CC[C@H]21 ZINC000096065368 407233197 /nfs/dbraw/zinc/23/31/97/407233197.db2.gz CGIRXVHLSCZIEH-OAGGEKHMSA-N 1 0 301.390 1.506 40 30 DDEBRO C=CCO[C@H]1CC[N@@H+](CC(=O)N(C)C)[C@H]1Cc1cccnc1 ZINC000096069936 407234232 /nfs/dbraw/zinc/23/42/32/407234232.db2.gz LMKVWHLDDRSUDE-HOTGVXAUSA-N 1 0 303.406 1.358 40 30 DDEBRO CN(C)C(=O)[C@H]1C[N@H+](Cc2ccc(F)c(C#N)c2)[C@@H]2CCO[C@@H]21 ZINC000108527034 407387485 /nfs/dbraw/zinc/38/74/85/407387485.db2.gz RBUZDTZGEKTJKU-NUEKZKHPSA-N 1 0 317.364 1.375 40 30 DDEBRO COc1ccccc1CNC(=[NH2+])Nc1ccc([N+](=O)[O-])cn1 ZINC000225233042 490700731 /nfs/dbraw/zinc/70/07/31/490700731.db2.gz DJLQAELZNFRKPC-UHFFFAOYSA-N 1 0 301.306 1.925 40 30 DDEBRO C=CCOC[C@@]12CCCO[C@@H]1CC[N@@H+](Cc1cnn(C)c1)C2 ZINC000107711619 407378768 /nfs/dbraw/zinc/37/87/68/407378768.db2.gz KSPWTJLMLULZPK-SJORKVTESA-N 1 0 305.422 1.994 40 30 DDEBRO C=CCCNC(=S)N1CCN(C(=S)C[NH2+]CC=C)CC1 ZINC000005725748 181276828 /nfs/dbraw/zinc/27/68/28/181276828.db2.gz TZCHNYDMOBCJMF-UHFFFAOYSA-N 1 0 312.508 1.158 40 30 DDEBRO C=CC[N@@H+]1CCO[C@@H]2CN(C(=O)c3ccccn3)CC[C@@H]2C1 ZINC000096082351 407235899 /nfs/dbraw/zinc/23/58/99/407235899.db2.gz SJEVHJXDTRGSLL-GDBMZVCRSA-N 1 0 301.390 1.431 40 30 DDEBRO COC[C@H]1C[N@H+](C)C[C@@]12CCN(C(=O)C1(C#N)CCCC1)C2 ZINC000585102830 354808177 /nfs/dbraw/zinc/80/81/77/354808177.db2.gz JQZLPCQRVIVJGU-RHSMWYFYSA-N 1 0 305.422 1.497 40 30 DDEBRO N#CC1C(=O)Nc2ncnn2C12CC[NH+](Cc1ccccc1)CC2 ZINC000020673388 283065515 /nfs/dbraw/zinc/06/55/15/283065515.db2.gz AKPGQLYPAPKIFF-AWEZNQCLSA-N 1 0 322.372 1.361 40 30 DDEBRO Cn1cc(N2C(=O)C[C@H]3[C@H]2CC[N@@H+]3Cc2cccc(C#N)c2)cn1 ZINC000107198721 407370307 /nfs/dbraw/zinc/37/03/07/407370307.db2.gz NLNLNRNPMGZLDF-SJORKVTESA-N 1 0 321.384 1.672 40 30 DDEBRO C=CC[N@H+]1CCOC[C@]2(CN(Cc3ccc(F)cc3)CCO2)C1 ZINC000096049791 407227796 /nfs/dbraw/zinc/22/77/96/407227796.db2.gz UMQYUEDHAIEUDQ-GOSISDBHSA-N 1 0 320.408 1.915 40 30 DDEBRO C[NH+]1CCN(c2c(N)cc(C#N)n2Cc2ccc(F)cc2)CC1 ZINC000225869383 407610477 /nfs/dbraw/zinc/61/04/77/407610477.db2.gz HMSZLGZTAWBOFD-UHFFFAOYSA-N 1 0 313.380 1.881 40 30 DDEBRO CN1CCN(c2nn(-c3cccc(Cl)c3)nc2C#N)CC1 ZINC000256046303 354388368 /nfs/dbraw/zinc/38/83/68/354388368.db2.gz FCQAWJLXHSNYBS-UHFFFAOYSA-N 1 0 302.769 1.544 40 30 DDEBRO CC#C[C@@](O)(C(=O)O[C@@H]1C2CC[NH+](CC2)[C@H]1C)C1=CCCC1 ZINC000005601265 181262192 /nfs/dbraw/zinc/26/21/92/181262192.db2.gz UCTOEHTYBBRGKA-OWQGQXMQSA-N 1 0 303.402 1.877 40 30 DDEBRO CCOC(=O)C=C(N)[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016682256 182057309 /nfs/dbraw/zinc/05/73/09/182057309.db2.gz CLIFCKYNTAEPMI-UHFFFAOYSA-N 1 0 311.254 1.140 40 30 DDEBRO C#CCN(C)Cc1nc(C2(O)CC[NH+](CC3CC3)CC2)cs1 ZINC000225470138 407586023 /nfs/dbraw/zinc/58/60/23/407586023.db2.gz GVFPLCPTQXBOOS-UHFFFAOYSA-N 1 0 319.474 1.902 40 30 biogenic,in-vitro DDEBRO C=CC[N@@H+]1C[C@H]2OCC[C@H]2[C@H](C(=O)NCc2ccccn2)C1 ZINC000096064907 407232930 /nfs/dbraw/zinc/23/29/30/407232930.db2.gz JZZXXGLNGYJMEQ-ARFHVFGLSA-N 1 0 301.390 1.221 40 30 DDEBRO C=CCO[C@@H]1C[C@H]2CN(C(=O)c3ccc(F)cc3)CC[N@@H+]2C1 ZINC000096183239 407243811 /nfs/dbraw/zinc/24/38/11/407243811.db2.gz DKAMUXJVQAXJCZ-JKSUJKDBSA-N 1 0 304.365 1.927 40 30 DDEBRO Cc1n(CCO)c([N+](=O)[O-])c[n+]1CC(=O)c1ccc(C)cc1 ZINC000011566399 181693832 /nfs/dbraw/zinc/69/38/32/181693832.db2.gz MWZPSCZUWOPUFC-UHFFFAOYSA-N 1 0 304.326 1.176 40 30 DDEBRO N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]([NH3+])C12C[C@H]3C[C@H](CC(O)(C3)C1)C2 ZINC000013648755 406864003 /nfs/dbraw/zinc/86/40/03/406864003.db2.gz QGJUIPDUBHWZPV-KFHUQKARSA-N 1 0 315.417 1.158 40 30 fda DDEBRO COC[C@@H]1CC[N@H+](C)C2(CN(C(=O)c3cccc(C#N)c3)C2)C1 ZINC000306136184 231089364 /nfs/dbraw/zinc/08/93/64/231089364.db2.gz PLVNHLQKQDJLDW-OAHLLOKOSA-N 1 0 313.401 1.741 40 30 DDEBRO O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1cccc2ccccc21 ZINC000019319182 182114950 /nfs/dbraw/zinc/11/49/50/182114950.db2.gz KRAYMTTVVMSKCY-UHFFFAOYSA-N 1 0 309.393 1.531 40 30 DDEBRO [NH2+]=C(NCc1ccc2c(c1)OCO2)Nc1ncccc1[N+](=O)[O-] ZINC000225241588 490700805 /nfs/dbraw/zinc/70/08/05/490700805.db2.gz LDSCLXYQFYUSTN-UHFFFAOYSA-N 1 0 315.289 1.645 40 30 DDEBRO C#CCC[NH+]1CCN(Cc2ccnc(-c3cccnc3)n2)CC1 ZINC000022917058 182340995 /nfs/dbraw/zinc/34/09/95/182340995.db2.gz YCMNCXWOMHWCDT-UHFFFAOYSA-N 1 0 307.401 1.680 40 30 DDEBRO CN1CCN(CC#N)C(=O)C12CC[NH+](Cc1cccs1)CC2 ZINC000096050082 407228212 /nfs/dbraw/zinc/22/82/12/407228212.db2.gz QPWHLTKRNRINAU-UHFFFAOYSA-N 1 0 318.446 1.380 40 30 DDEBRO CCN1CCN(c2nn(-c3cc(C)ccc3C)nc2C#N)CC1 ZINC000256046182 354388488 /nfs/dbraw/zinc/38/84/88/354388488.db2.gz DIHHYLQOKNRQNA-UHFFFAOYSA-N 1 0 310.405 1.898 40 30 DDEBRO [NH3+]CCC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103711493 257121815 /nfs/dbraw/zinc/12/18/15/257121815.db2.gz FSDHOPLHTUEUTL-UHFFFAOYSA-N 1 0 302.165 1.622 40 30 DDEBRO CN(C)C(=O)C[NH+]1CCC2(CN(CC#N)c3ccccc32)CC1 ZINC000096078844 407235430 /nfs/dbraw/zinc/23/54/30/407235430.db2.gz SUKOYTLRQFWVCC-UHFFFAOYSA-N 1 0 312.417 1.452 40 30 DDEBRO C#CCOc1cccc(C[N@@H+]2CCc3nc(C)[nH]c(=O)c3CC2)c1 ZINC000019286445 182112734 /nfs/dbraw/zinc/11/27/34/182112734.db2.gz IMFGRNIGEFQNFM-UHFFFAOYSA-N 1 0 323.396 1.691 40 30 DDEBRO C=CCOC[C@]12CCCO[C@H]1CC[N@@H+](Cc1cnn(C)c1)C2 ZINC000096039599 407225544 /nfs/dbraw/zinc/22/55/44/407225544.db2.gz KSPWTJLMLULZPK-DLBZAZTESA-N 1 0 305.422 1.994 40 30 DDEBRO C[NH+](C)CCNc1nc(Nc2cccc(C#N)c2)cc(C2CC2)n1 ZINC000329053300 410073943 /nfs/dbraw/zinc/07/39/43/410073943.db2.gz VFLXTLALQHJYDR-UHFFFAOYSA-N 1 0 322.416 1.787 40 30 DDEBRO Cc1n(CCO)c([N+](=O)[O-])c[n+]1CC(=O)c1ccc(Cl)cc1 ZINC000011566401 406829460 /nfs/dbraw/zinc/82/94/60/406829460.db2.gz RCZLVLOXDROLGH-UHFFFAOYSA-N 1 0 324.744 1.521 40 30 DDEBRO CCOc1ccccc1-n1nc(C#N)c(N2CCN(C)CC2)n1 ZINC000256045760 354388753 /nfs/dbraw/zinc/38/87/53/354388753.db2.gz AWZGOJVNYGLAAY-UHFFFAOYSA-N 1 0 312.377 1.289 40 30 DDEBRO N#C[C@H]1CCCN1C(=O)C[NH2+]C12C[C@H]3C[C@H](CC(O)(C3)C1)C2 ZINC000004631433 181130978 /nfs/dbraw/zinc/13/09/78/181130978.db2.gz SYOKIDBDQMKNDQ-AUPQCFOMSA-N 1 0 303.406 1.174 40 30 in-man DDEBRO C=CCOC[C@]12CCCO[C@@H]1CC[N@@H+](Cc1cnn(C)c1)C2 ZINC000096039598 407225081 /nfs/dbraw/zinc/22/50/81/407225081.db2.gz KSPWTJLMLULZPK-IAGOWNOFSA-N 1 0 305.422 1.994 40 30 DDEBRO C[NH+](C)C[C@H]1Cn2ccnc2CN(Cc2cccc(C#N)c2)C1 ZINC000096188209 289218893 /nfs/dbraw/zinc/21/88/93/289218893.db2.gz VZVDQYLEKKBZMP-QGZVFWFLSA-N 1 0 309.417 1.948 40 30 DDEBRO C=CCN1C(=O)CCC12CCC([NH2+]Cc1cnn(C)c1)CC2 ZINC000096075851 407235458 /nfs/dbraw/zinc/23/54/58/407235458.db2.gz ZENORWGZECHYSH-UHFFFAOYSA-N 1 0 302.422 2.000 40 30 DDEBRO C[NH+](C)CCNc1nc(Nc2ccccc2C#N)cc(C2CC2)n1 ZINC000328969917 410028006 /nfs/dbraw/zinc/02/80/06/410028006.db2.gz DFWISDIHCZXIDL-UHFFFAOYSA-N 1 0 322.416 1.787 40 30 DDEBRO CCN1CCN(c2nn(-c3ccccc3F)nc2C#N)CC1 ZINC000256046248 354388653 /nfs/dbraw/zinc/38/86/53/354388653.db2.gz DSYIJLWFCYIFHP-UHFFFAOYSA-N 1 0 300.341 1.420 40 30 DDEBRO C=CC[N@@H+]1CCO[C@@H]2CN(Cc3cccnc3OC)CC[C@@H]2C1 ZINC000096249628 407255700 /nfs/dbraw/zinc/25/57/00/407255700.db2.gz FKUIUQRHNCCBFJ-NVXWUHKLSA-N 1 0 317.433 1.799 40 30 DDEBRO CC(C)NC(=O)[C@@H]1C[C@H]2[C@H](CC[N@@H+]2Cc2cccc(C#N)c2)O1 ZINC000096186548 407245551 /nfs/dbraw/zinc/24/55/51/407245551.db2.gz LPZFWCRWRJGSEL-ULQDDVLXSA-N 1 0 313.401 1.815 40 30 DDEBRO CCN1CCN(c2nn(-c3cccc(Cl)c3)nc2C#N)CC1 ZINC000256048729 354388637 /nfs/dbraw/zinc/38/86/37/354388637.db2.gz VTWYXQHBDSOURG-UHFFFAOYSA-N 1 0 316.796 1.934 40 30 DDEBRO C#CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccco1 ZINC000020503924 406887395 /nfs/dbraw/zinc/88/73/95/406887395.db2.gz KUDMWTFYUBEIPE-HRCADAONSA-N 1 0 315.417 1.285 40 30 biogenic,in-vitro DDEBRO C=CC[N@@H+]1CC[C@H]2OCC[C@@]2(C(=O)NCCc2ccccn2)C1 ZINC000096038832 407224490 /nfs/dbraw/zinc/22/44/90/407224490.db2.gz AOMIFJYDKNAKQS-SJLPKXTDSA-N 1 0 315.417 1.407 40 30 DDEBRO Cc1n(CCO)c([N+](=O)[O-])c[n+]1[C@@H](C)C(=O)c1ccc(C)cc1 ZINC000027529727 406911249 /nfs/dbraw/zinc/91/12/49/406911249.db2.gz HJKHTGNNLGSCOS-LBPRGKRZSA-N 1 0 318.353 1.737 40 30 DDEBRO COCCN1C(=O)CC[C@@H]2[C@H]1CC[N@@H+]2Cc1cccc(C#N)c1 ZINC000096186229 407245624 /nfs/dbraw/zinc/24/56/24/407245624.db2.gz HBSHPMBWIKRHDD-IAGOWNOFSA-N 1 0 313.401 1.770 40 30 DDEBRO Cc1cc(C)c(NC(=O)C[N+]23CN4CN(CN(C4)C2)C3)c(C)c1 ZINC000019229524 280392244 /nfs/dbraw/zinc/39/22/44/280392244.db2.gz VVWXUHLQJBQIOT-UHFFFAOYSA-O 1 0 316.429 1.059 40 30 DDEBRO CN1CCN(CC#N)C(=O)C12CC[NH+](Cc1ccsc1)CC2 ZINC000096050083 407227948 /nfs/dbraw/zinc/22/79/48/407227948.db2.gz TUSPJSWLHIQHPG-UHFFFAOYSA-N 1 0 318.446 1.380 40 30 DDEBRO CC[NH+]=C(NC[C@H]1CCC[C@H]1O)N(C)CCC1CCOCC1 ZINC000195546218 222204561 /nfs/dbraw/zinc/20/45/61/222204561.db2.gz ASTQPXXXVKYQIC-HZPDHXFCSA-N 1 0 311.470 1.861 40 30 DDEBRO Oc1cccc(/C=N\NC(=S)N[C@@H]2C[NH+]3CCC2CC3)c1 ZINC000034869365 406965443 /nfs/dbraw/zinc/96/54/43/406965443.db2.gz LYFOAKWCOZKQFD-SLVCOGOPSA-N 1 0 304.419 1.284 40 30 DDEBRO C=CCO[C@@H]1C[C@H]2CN(C(=O)c3ccc(C)nc3)CC[N@@H+]2C1 ZINC000096183251 407243795 /nfs/dbraw/zinc/24/37/95/407243795.db2.gz UYMOSHFWIRMOJC-JKSUJKDBSA-N 1 0 301.390 1.491 40 30 DDEBRO CC(C=NNC(=S)SCc1ccccc1)=NNC(N)=[NH2+] ZINC000104191989 407349182 /nfs/dbraw/zinc/34/91/82/407349182.db2.gz LDEMRUZJXFCTQM-MVVLNPSNSA-N 1 0 308.436 1.639 40 30 DDEBRO C=CCOc1ccc(CNCC[NH2+]C[C@@H](C)O)cc1OCC ZINC000022075897 182307687 /nfs/dbraw/zinc/30/76/87/182307687.db2.gz QUAHIYCWLDWQRO-CQSZACIVSA-N 1 0 308.422 1.710 40 30 DDEBRO C[C@@H]([NH3+])C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103711480 257121322 /nfs/dbraw/zinc/12/13/22/257121322.db2.gz ZRKPJHQGJFVBDR-GSVOUGTGSA-N 1 0 302.165 1.621 40 30 DDEBRO CC[NH+](CC)C[C@@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)O1 ZINC000004722209 276106661 /nfs/dbraw/zinc/10/66/61/276106661.db2.gz HJORXTHPGVRDBO-DKTFCQPKSA-N 1 0 310.310 1.684 40 30 DDEBRO CC(=O)OCCn1c(C[N+](=O)C2CCCCC2)ncc1[N+](=O)[O-] ZINC000100367395 257232312 /nfs/dbraw/zinc/23/23/12/257232312.db2.gz QAYJPOVQHGLUFR-UHFFFAOYSA-N 1 0 324.337 1.616 40 30 DDEBRO C=CCO[C@@H]1C[C@H]2CN(C(=O)Cc3ccccn3)CC[N@@H+]2C1 ZINC000096183253 407243529 /nfs/dbraw/zinc/24/35/29/407243529.db2.gz VPEBPYQQIOTVDR-JKSUJKDBSA-N 1 0 301.390 1.112 40 30 DDEBRO COc1ccc(CCNC(=[NH2+])Nc2ncccc2[N+](=O)[O-])cc1 ZINC000225241219 490700847 /nfs/dbraw/zinc/70/08/47/490700847.db2.gz IJHQBPMGSWIWMD-UHFFFAOYSA-N 1 0 315.333 1.968 40 30 DDEBRO O=C1c2ccccc2C(=O)C(NCCN2CC[NH2+]CC2)=C1Cl ZINC000100353378 257232289 /nfs/dbraw/zinc/23/22/89/257232289.db2.gz NSSMXCNEKHURJO-UHFFFAOYSA-N 1 0 319.792 1.011 40 30 DDEBRO C=CCN1CC2(CC[NH+](Cc3cccnc3)CC2)OCC1=O ZINC000096062140 407231899 /nfs/dbraw/zinc/23/18/99/407231899.db2.gz YXYWMBAXPQGMOO-UHFFFAOYSA-N 1 0 301.390 1.461 40 30 DDEBRO CCN1CCN(c2nn(-c3ccccc3Cl)nc2C#N)CC1 ZINC000256048886 354388579 /nfs/dbraw/zinc/38/85/79/354388579.db2.gz WWEXQBRFLZUHMU-UHFFFAOYSA-N 1 0 316.796 1.934 40 30 DDEBRO C[NH+](C)C[C@@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21 ZINC000585095428 354804477 /nfs/dbraw/zinc/80/44/77/354804477.db2.gz XNFAOSQHRXIRQM-MRXNPFEDSA-N 1 0 309.373 1.513 40 30 DDEBRO C=CC[N@@H+]1CC[C@@H]2OC[C@H](C(=O)NCc3cccnc3)C[C@@H]2C1 ZINC000096042657 407226027 /nfs/dbraw/zinc/22/60/27/407226027.db2.gz SYLGODRFJUJLGN-ZACQAIPSSA-N 1 0 315.417 1.611 40 30 DDEBRO C=CC[N@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)NC2CCCCC2)O1 ZINC000096295997 407257806 /nfs/dbraw/zinc/25/78/06/407257806.db2.gz QIBYPZDFDCAEBL-ULQDDVLXSA-N 1 0 324.465 1.852 40 30 biogenic,in-vitro DDEBRO [NH3+]C[C@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100236497 193796969 /nfs/dbraw/zinc/79/69/69/193796969.db2.gz WPLTWMWZVNYQDD-BYPYZUCNSA-N 1 0 305.165 1.494 40 30 DDEBRO C=CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccco1 ZINC000012601827 696051148 /nfs/dbraw/zinc/05/11/48/696051148.db2.gz QITLJKUHRROQQY-HRCADAONSA-N 1 0 317.433 1.838 40 30 biogenic,in-vitro DDEBRO CC#C[C@](O)(C(=O)O[C@@H]1C2CC[NH+](CC2)[C@H]1C)C1=CCCC1 ZINC000005601247 406735669 /nfs/dbraw/zinc/73/56/69/406735669.db2.gz UCTOEHTYBBRGKA-QANKJYHBSA-N 1 0 303.402 1.877 40 30 DDEBRO C=CCN1CCN(C)C2(CC[NH+](CC3CCOCC3)CC2)C1=O ZINC000096050071 275427926 /nfs/dbraw/zinc/42/79/26/275427926.db2.gz QZOHYPVIIACDRS-UHFFFAOYSA-N 1 0 321.465 1.208 40 30 DDEBRO C#CC[N@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)Nc2ccccc2)O1 ZINC000030879001 406935349 /nfs/dbraw/zinc/93/53/49/406935349.db2.gz INUJBUFDZVKXIJ-ULQDDVLXSA-N 1 0 316.401 1.489 40 30 biogenic,in-vitro DDEBRO [O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)C[NH+]2CCCCC2)c1 ZINC000000008826 526391615 /nfs/dbraw/zinc/39/16/15/526391615.db2.gz SGEIEGAXKLMUIZ-XUVDNFPMSA-N 1 0 313.785 1.084 40 30 investigational DDEBRO CCN1CCN(c2nn(-c3ccc(C)c(C)c3)nc2C#N)CC1 ZINC000256047806 354388701 /nfs/dbraw/zinc/38/87/01/354388701.db2.gz OWLGHLFBDBHDNF-UHFFFAOYSA-N 1 0 310.405 1.898 40 30 DDEBRO CCOC(=O)C=C(N)[NH2+]Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000016682254 182057278 /nfs/dbraw/zinc/05/72/78/182057278.db2.gz VYONBWWBRHUTHT-UHFFFAOYSA-N 1 0 300.702 1.886 40 30 DDEBRO C=CCN1CCN(C)C2(CC[NH+](Cc3ccco3)CC2)C1=O ZINC000096230076 407253806 /nfs/dbraw/zinc/25/38/06/407253806.db2.gz TWKXLRGQHUHDNK-UHFFFAOYSA-N 1 0 303.406 1.574 40 30 DDEBRO C=CC[N@@H+]1CC[C@@H]2OC[C@H](C(=O)Nc3cccnc3)C[C@@H]2C1 ZINC000096042670 407226410 /nfs/dbraw/zinc/22/64/10/407226410.db2.gz XEMODANCBRAKSS-FMKPAKJESA-N 1 0 301.390 1.933 40 30 DDEBRO COc1cccc(CNC(=[NH2+])Nc2ccc([N+](=O)[O-])cn2)c1 ZINC000225232988 256594877 /nfs/dbraw/zinc/59/48/77/256594877.db2.gz DMAJPGVYLGXGPV-UHFFFAOYSA-N 1 0 301.306 1.925 40 30 DDEBRO N#Cc1cccc(C[N@H+]2C[C@H]3CN(c4ncccn4)C[C@H]3C2)c1 ZINC000096182371 407243728 /nfs/dbraw/zinc/24/37/28/407243728.db2.gz LJJDLHFBFWXDJE-CALCHBBNSA-N 1 0 305.385 1.916 40 30 DDEBRO C[C@H]1[C@]2([NH3+])NC(=O)[C@@]1(C#N)C(C#N)(C#N)[C@@H](c1ccccc1)[C@H]2C ZINC000102716863 407326249 /nfs/dbraw/zinc/32/62/49/407326249.db2.gz OQDDBYZZDVFWSE-VBFCOWFPSA-N 1 0 319.368 1.384 40 30 DDEBRO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1 ZINC000008300015 406782570 /nfs/dbraw/zinc/78/25/70/406782570.db2.gz HAINWBHVXPCFIH-SOUVJXGZSA-N 1 0 306.431 1.861 40 30 biogenic,in-vitro DDEBRO C=CCN1C(=O)COC2(CC[NH+](Cc3cnn(C)c3)CC2)[C@H]1C ZINC000096062236 407232746 /nfs/dbraw/zinc/23/27/46/407232746.db2.gz WGIOSFKRAGXANO-CQSZACIVSA-N 1 0 318.421 1.188 40 30 DDEBRO CC(C)NC(=O)[C@H]1C[C@H]2[C@H](CC[N@@H+]2Cc2cccc(C#N)c2)O1 ZINC000096183588 407244780 /nfs/dbraw/zinc/24/47/80/407244780.db2.gz LPZFWCRWRJGSEL-YESZJQIVSA-N 1 0 313.401 1.815 40 30 DDEBRO Cn1ncc2c1nc[nH+]c2NNC1=CC(=O)c2ccccc2C1=O ZINC000004293848 181093547 /nfs/dbraw/zinc/09/35/47/181093547.db2.gz HUTHSUFPQNSFKF-UHFFFAOYSA-N 1 0 320.312 1.243 40 30 DDEBRO CCN1CCN(c2nn(-c3ccc(C)cc3C)nc2C#N)CC1 ZINC000256048459 354388744 /nfs/dbraw/zinc/38/87/44/354388744.db2.gz TWAUZZNODNAWHV-UHFFFAOYSA-N 1 0 310.405 1.898 40 30 DDEBRO CCC(=O)C1=C(SC(N)=[NH2+])CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000005416824 406732579 /nfs/dbraw/zinc/73/25/79/406732579.db2.gz XYNQSVXNCJFDSH-SNVBAGLBSA-N 1 0 312.391 1.634 40 30 DDEBRO CCOc1ccc(-n2nc(C#N)c(N3CCN(C)CC3)n2)cc1 ZINC000256047223 354388499 /nfs/dbraw/zinc/38/84/99/354388499.db2.gz LFBLKVCOJZXPHC-UHFFFAOYSA-N 1 0 312.377 1.289 40 30 DDEBRO C[NH+]1CCN(c2ccc3ccc(C(=O)NCCC#N)cn32)CC1 ZINC000096038371 407224625 /nfs/dbraw/zinc/22/46/25/407224625.db2.gz RYVHWOFGUPCVMP-UHFFFAOYSA-N 1 0 311.389 1.335 40 30 DDEBRO C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(N(C)C)cc1 ZINC000008254592 352132786 /nfs/dbraw/zinc/13/27/86/352132786.db2.gz ZUDTVTLBLZCKNV-QILLFSRXSA-N 1 0 311.429 1.826 40 30 biogenic,in-vitro DDEBRO CN1CCN(c2nn(-c3ccccc3Cl)nc2C#N)CC1 ZINC000256048687 354388644 /nfs/dbraw/zinc/38/86/44/354388644.db2.gz VNAQCNYVASJKLO-UHFFFAOYSA-N 1 0 302.769 1.544 40 30 DDEBRO C[C@H]([NH3+])C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103711475 257121125 /nfs/dbraw/zinc/12/11/25/257121125.db2.gz ZRKPJHQGJFVBDR-VKHMYHEASA-N 1 0 302.165 1.621 40 30 DDEBRO Oc1c(/C=[NH+]/N2CCOCC2)cc2c3c1CCCN3CCC2 ZINC000000239457 285379631 /nfs/dbraw/zinc/37/96/31/285379631.db2.gz WGNMCNGAXSUUGV-LDADJPATSA-N 1 0 301.390 1.757 40 30 DDEBRO C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCC[N@@H+](C)C1 ZINC000072849980 191237732 /nfs/dbraw/zinc/23/77/32/191237732.db2.gz BNMMSJNVFKRDKJ-ZDUSSCGKSA-N 1 0 301.390 1.883 40 30 DDEBRO C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCC[N@@H+](C)C1 ZINC000072849981 191238523 /nfs/dbraw/zinc/23/85/23/191238523.db2.gz BNMMSJNVFKRDKJ-CYBMUJFWSA-N 1 0 301.390 1.883 40 30 DDEBRO CC[NH+]=C(NC[C@H]1CCC[C@@H]1O)N(C)CCC1CCOCC1 ZINC000195546216 407465900 /nfs/dbraw/zinc/46/59/00/407465900.db2.gz ASTQPXXXVKYQIC-CVEARBPZSA-N 1 0 311.470 1.861 40 30 DDEBRO COc1c(O)cc(/C=N/CC[NH3+])cc1I ZINC000049942703 407124871 /nfs/dbraw/zinc/12/48/71/407124871.db2.gz LMZTWQPTGUKWFG-AWNIVKPZSA-N 1 0 320.130 1.383 40 30 DDEBRO [NH3+]C[C@@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100236501 407307597 /nfs/dbraw/zinc/30/75/97/407307597.db2.gz WPLTWMWZVNYQDD-SCSAIBSYSA-N 1 0 305.165 1.494 40 30 DDEBRO CC#C[C@](O)(C(=O)O[C@H]1C2CC[NH+](CC2)[C@H]1C)C1=CCCC1 ZINC000005601246 181262493 /nfs/dbraw/zinc/26/24/93/181262493.db2.gz UCTOEHTYBBRGKA-FDQGKXFDSA-N 1 0 303.402 1.877 40 30 DDEBRO COc1ccc(C(=O)Oc2ccc(C=NNC(=N)N)cc2)cc1 ZINC000059399018 184138140 /nfs/dbraw/zinc/13/81/40/184138140.db2.gz HEEXVMCKUFXUBF-VXLYETTFSA-N 1 0 312.329 1.522 40 30 DDEBRO O=C1O[C@H](C[NH+]2CCCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1 ZINC000004722207 181142550 /nfs/dbraw/zinc/14/25/50/181142550.db2.gz HLKJBTYCFCJCMQ-DKTFCQPKSA-N 1 0 308.294 1.438 40 30 DDEBRO CNC(=O)C[N@@H+]1CCCC12CCN(c1ccc(C#N)cc1)CC2 ZINC000096075252 407235146 /nfs/dbraw/zinc/23/51/46/407235146.db2.gz ZRHNSAJSTFXGDB-UHFFFAOYSA-N 1 0 312.417 1.739 40 30 DDEBRO C=CCOc1ccc(CNCC[NH2+]C[C@H](C)O)cc1OCC ZINC000022075899 182307826 /nfs/dbraw/zinc/30/78/26/182307826.db2.gz QUAHIYCWLDWQRO-AWEZNQCLSA-N 1 0 308.422 1.710 40 30 DDEBRO CC(=O)Nc1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000001812895 406679075 /nfs/dbraw/zinc/67/90/75/406679075.db2.gz CANQOTTXLVSUQQ-UHFFFAOYSA-O 1 0 300.294 1.724 40 30 DDEBRO Cc1nc(N)[nH]c(=O)c1CCC[NH+]=Cc1ccc([N+](=O)[O-])cc1 ZINC000017039727 182071035 /nfs/dbraw/zinc/07/10/35/182071035.db2.gz UOVUOHYVOJFUED-RQZCQDPDSA-N 1 0 315.333 1.620 40 30 DDEBRO C=CC[N@@H+]1CCOC[C@]2(CN(Cc3cccnc3)CCO2)C1 ZINC000096049797 407228074 /nfs/dbraw/zinc/22/80/74/407228074.db2.gz IHQLDOFPXVVKHF-QGZVFWFLSA-N 1 0 303.406 1.171 40 30 DDEBRO C[C@H]1[C@]2([NH3+])NC(=O)[C@@]1(C#N)C(C#N)(C#N)[C@H](c1ccccc1)[C@@H]2C ZINC000102716868 407326265 /nfs/dbraw/zinc/32/62/65/407326265.db2.gz OQDDBYZZDVFWSE-YUBHHTAFSA-N 1 0 319.368 1.384 40 30 DDEBRO N#Cc1cccc(C[NH2+][C@@H]2[C@@H](c3cccnc3)C[C@@H](O)[C@H]2O)c1 ZINC000077261937 406982286 /nfs/dbraw/zinc/98/22/86/406982286.db2.gz GTJNUERTSZVKGK-BRSBDYLESA-N 1 0 309.369 1.321 40 30 biogenic,in-vitro DDEBRO C=CCN1CC2(CC[NH+](Cc3ccncc3)CC2)OCC1=O ZINC000096062141 407232761 /nfs/dbraw/zinc/23/27/61/407232761.db2.gz ZEGYJIDKXXJXRQ-UHFFFAOYSA-N 1 0 301.390 1.461 40 30 DDEBRO C=CCO[C@@H]1C[C@H]2CN(C(=O)c3cccc(F)c3)CC[N@@H+]2C1 ZINC000096183242 407243609 /nfs/dbraw/zinc/24/36/09/407243609.db2.gz AWGXQLKBNDOWAO-JKSUJKDBSA-N 1 0 304.365 1.927 40 30 DDEBRO COc1ccc(C=NNC(N)=[NH2+])cc1I ZINC000002168075 406683627 /nfs/dbraw/zinc/68/36/27/406683627.db2.gz ZKBMWVJXTXQEMT-WLRTZDKTSA-N 1 0 318.118 1.117 40 30 DDEBRO CCOC(=O)c1cnc2c(C#N)cccc2c1N1CC[NH2+]CC1 ZINC000062719783 407231648 /nfs/dbraw/zinc/23/16/48/407231648.db2.gz SGSREJGXEILTKZ-UHFFFAOYSA-N 1 0 310.357 1.693 40 30 DDEBRO Cc1nc(NC(=[NH2+])Nc2cccc(Cl)c2)[nH]c(=O)c1CC#N ZINC000020503621 182225006 /nfs/dbraw/zinc/22/50/06/182225006.db2.gz YZPQOPNIFAFXLO-UHFFFAOYSA-N 1 0 316.752 1.856 40 30 DDEBRO C=CCOc1ccc(C(=O)NCCCN2CC[NH+](C)CC2)cc1 ZINC000217036439 407499327 /nfs/dbraw/zinc/49/93/27/407499327.db2.gz LGVWBVKNZGTUOG-UHFFFAOYSA-N 1 0 317.433 1.619 40 30 DDEBRO CN1CCN(c2nn(-c3ccc(Cl)cc3)nc2C#N)CC1 ZINC000256046911 354388532 /nfs/dbraw/zinc/38/85/32/354388532.db2.gz IWZPNFLVDQPQQD-UHFFFAOYSA-N 1 0 302.769 1.544 40 30 DDEBRO CCN1CCN(c2nn(-c3cc(C)cc(C)c3)nc2C#N)CC1 ZINC000256047123 354388549 /nfs/dbraw/zinc/38/85/49/354388549.db2.gz KMEMOSPVTPCCRK-UHFFFAOYSA-N 1 0 310.405 1.898 40 30 DDEBRO C=CCNC(=O)[C@]1(Cc2cc([C@@H]3CCOC3)no2)CCC[NH2+]C1 ZINC000072394751 221462398 /nfs/dbraw/zinc/46/23/98/221462398.db2.gz PHKKBKBIEOYGDZ-DYVFJYSZSA-N 1 0 319.405 1.393 40 30 DDEBRO C=CCOc1ccc(NC(=O)C(=O)NCCC[NH+](C)C)cc1 ZINC000408709261 418810980 /nfs/dbraw/zinc/81/09/80/418810980.db2.gz QZDGKSPQUDDLRZ-UHFFFAOYSA-N 1 0 305.378 1.258 40 30 DDEBRO C[NH+](C)C[C@@H]1Cn2ccnc2CN(C(=O)c2ccc(C#N)cc2)C1 ZINC000096188260 289203344 /nfs/dbraw/zinc/20/33/44/289203344.db2.gz YOYRSSAMGLFVKM-OAHLLOKOSA-N 1 0 323.400 1.589 40 30 DDEBRO CCN1CCN(c2nn(-c3cccc(OC)c3)nc2C#N)CC1 ZINC000256049373 354388339 /nfs/dbraw/zinc/38/83/39/354388339.db2.gz ZPFBBSXYKRTFMK-UHFFFAOYSA-N 1 0 312.377 1.289 40 30 DDEBRO Cc1ccc(C[NH+]2CCC3(CC2)C(=O)N(CC#N)CCN3C)o1 ZINC000096050086 407227895 /nfs/dbraw/zinc/22/78/95/407227895.db2.gz ZYTTVISJCGUBIK-UHFFFAOYSA-N 1 0 316.405 1.220 40 30 DDEBRO C=CCO[C@@H]1C[C@H]2CN(Cc3cccnc3OC)CC[N@@H+]2C1 ZINC000096183230 407243101 /nfs/dbraw/zinc/24/31/01/407243101.db2.gz XWBPVEKQDBKFFY-JKSUJKDBSA-N 1 0 303.406 1.551 40 30 DDEBRO C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1 ZINC000008300609 539029412 /nfs/dbraw/zinc/02/94/12/539029412.db2.gz ULZPJRCRHCQJJU-RWMBFGLXSA-N 1 0 310.444 1.370 40 30 biogenic,in-vitro DDEBRO C=CCNC(=O)[C@]1(Cc2cc([C@H]3CCOC3)no2)CCC[NH2+]C1 ZINC000072394753 406881518 /nfs/dbraw/zinc/88/15/18/406881518.db2.gz PHKKBKBIEOYGDZ-GUYCJALGSA-N 1 0 319.405 1.393 40 30 DDEBRO N#Cc1c(N)cc(N)[nH+]c1N1CCN(c2ccc(F)cc2)CC1 ZINC000044018795 352378819 /nfs/dbraw/zinc/37/88/19/352378819.db2.gz MSRYJEAUYNJQQI-UHFFFAOYSA-N 1 0 312.352 1.583 40 30 DDEBRO CC#C[C@@](O)(C(=O)O[C@H]1C2CC[NH+](CC2)[C@H]1C)C1=CCCC1 ZINC000005601264 406736303 /nfs/dbraw/zinc/73/63/03/406736303.db2.gz UCTOEHTYBBRGKA-XCRHUMRWSA-N 1 0 303.402 1.877 40 30 DDEBRO CN(C)Cc1cnc2n1CC[N@@H+](Cc1cccc(C#N)c1)CC2 ZINC000096196786 407246799 /nfs/dbraw/zinc/24/67/99/407246799.db2.gz FGNUVKLCDVZRIA-UHFFFAOYSA-N 1 0 309.417 1.875 40 30 DDEBRO CCN1CCN(c2nn(-c3ccc(Cl)cc3)nc2C#N)CC1 ZINC000256048848 354388556 /nfs/dbraw/zinc/38/85/56/354388556.db2.gz WQEMGTLZLDCJJZ-UHFFFAOYSA-N 1 0 316.796 1.934 40 30 DDEBRO C[n+]1cc(C(=O)NCCC[N+]2(C)CCCCC2)ccc1/C=N/[O-] ZINC000001838554 406678397 /nfs/dbraw/zinc/67/83/97/406678397.db2.gz NRTGDCNSYRINDV-UHFFFAOYSA-P 1 0 320.437 1.070 40 30 DDEBRO C=CCNC(=O)c1ccccc1NC(=O)C1CC[NH+](C)CC1 ZINC000072849976 191237747 /nfs/dbraw/zinc/23/77/47/191237747.db2.gz WUYBVHLWFFVMML-UHFFFAOYSA-N 1 0 301.390 1.883 40 30 DDEBRO C#CC(C)(C)OC[C@H](O)C[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1 ZINC000226072013 222205470 /nfs/dbraw/zinc/20/54/70/222205470.db2.gz UKUDAKQJQSYFTD-MRXNPFEDSA-N 1 0 321.397 1.961 40 30 DDEBRO CNN=C(C)[C@]1(C)N(O)C(C)(C)C(c2ccc(F)cc2)[N+]1=O ZINC000007813294 406770640 /nfs/dbraw/zinc/77/06/40/406770640.db2.gz ZTUKHKFBPZNZES-ZNBBLSJYSA-N 1 0 308.357 1.920 40 30 DDEBRO C=CC[N@@H+]1CCOC[C@]2(CN(Cc3ccncc3)CCO2)C1 ZINC000096049799 407228555 /nfs/dbraw/zinc/22/85/55/407228555.db2.gz JZCHHYWUWNZTMN-QGZVFWFLSA-N 1 0 303.406 1.171 40 30 DDEBRO CNN=C(C)[C@@]1(C)N(O)C(C)(C)C(c2ccc(F)cc2)[N+]1=O ZINC000007813295 181499939 /nfs/dbraw/zinc/49/99/39/181499939.db2.gz ZTUKHKFBPZNZES-BFERYNQYSA-N 1 0 308.357 1.920 40 30 DDEBRO C=CCN1CCN(C)C2(CC[NH+](Cc3ccc(C)o3)CC2)C1=O ZINC000096050058 407228070 /nfs/dbraw/zinc/22/80/70/407228070.db2.gz DFWKQXAUNIQUFU-UHFFFAOYSA-N 1 0 317.433 1.883 40 30 DDEBRO C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)NCc1ccccc1 ZINC000008635462 352135627 /nfs/dbraw/zinc/13/56/27/352135627.db2.gz OXLACVCIGZSUHZ-YESZJQIVSA-N 1 0 313.470 1.994 40 30 biogenic,in-vitro DDEBRO CCc1ccc(NC(=[NH2+])Nc2nc(C)c(CC#N)c(=O)[nH]2)cc1 ZINC000020503612 182225186 /nfs/dbraw/zinc/22/51/86/182225186.db2.gz KYMQSDLHAJVVPQ-UHFFFAOYSA-N 1 0 310.361 1.765 40 30 DDEBRO CC1(C)CC(=O)C(=CC(=O)c2ccccc2)C(N[NH+]=C(N)N)C1 ZINC000005395815 406732517 /nfs/dbraw/zinc/73/25/17/406732517.db2.gz VTDUVDKBMAIMIR-UHFFFAOYSA-N 1 0 314.389 1.890 40 30 DDEBRO C=CCNC(=O)[C@@]1(Cc2cc([C@H]3CCOC3)no2)CCC[NH2+]C1 ZINC000072394754 406881694 /nfs/dbraw/zinc/88/16/94/406881694.db2.gz PHKKBKBIEOYGDZ-SUMWQHHRSA-N 1 0 319.405 1.393 40 30 DDEBRO C=CCN1C(=O)CC[C@]12CCC[N@@H+](Cc1cncn1C)CC2 ZINC000096217874 407252180 /nfs/dbraw/zinc/25/21/80/407252180.db2.gz JBEZPXYXGBGNGB-KRWDZBQOSA-N 1 0 302.422 1.953 40 30 DDEBRO C=CCN1CC2(CC[NH+](Cc3ccccn3)CC2)OCC1=O ZINC000096062139 407232147 /nfs/dbraw/zinc/23/21/47/407232147.db2.gz PIKWKQHHLKONCX-UHFFFAOYSA-N 1 0 301.390 1.461 40 30 DDEBRO COc1ccc(CNC(=[NH2+])Nc2ncccc2[N+](=O)[O-])cc1 ZINC000225240930 490700750 /nfs/dbraw/zinc/70/07/50/490700750.db2.gz HMQRDTPOALKKIK-UHFFFAOYSA-N 1 0 301.306 1.925 40 30 DDEBRO C=CCOC[C@@]12CCCO[C@H]1CC[N@@H+](Cc1cnn(C)c1)C2 ZINC000107711624 407378834 /nfs/dbraw/zinc/37/88/34/407378834.db2.gz KSPWTJLMLULZPK-IRXDYDNUSA-N 1 0 305.422 1.994 40 30 DDEBRO CCN1CCN(c2nn(-c3cccc(C)c3C)nc2C#N)CC1 ZINC000256046912 354388806 /nfs/dbraw/zinc/38/88/06/354388806.db2.gz IXJZBVUCUJJREL-UHFFFAOYSA-N 1 0 310.405 1.898 40 30 DDEBRO O=C1O[C@H](C[NH+]2CCCCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1 ZINC000004722198 181142499 /nfs/dbraw/zinc/14/24/99/181142499.db2.gz YENFAGOBPRLWCF-PWDRSIHYSA-N 1 0 322.321 1.828 40 30 DDEBRO C=CCN1CC2(CC[NH+](Cc3c(C)noc3C)CC2)OCC1=O ZINC000096201368 407248496 /nfs/dbraw/zinc/24/84/96/407248496.db2.gz KBLNBPIQUBIHLA-UHFFFAOYSA-N 1 0 319.405 1.671 40 30 DDEBRO C[NH+](C)C[C@@H]1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 ZINC000001684430 282122465 /nfs/dbraw/zinc/12/24/65/282122465.db2.gz XXUAJSMVGSPMCV-NPPATELTSA-N 1 0 308.294 1.569 40 30 DDEBRO [NH2+]=C(Nc1c2ccccc2ncc1[N+](=O)[O-])N1CCOCC1 ZINC000005422165 181242118 /nfs/dbraw/zinc/24/21/18/181242118.db2.gz UUJSXEHRMRPYEX-UHFFFAOYSA-N 1 0 301.306 1.421 40 30 in-man DDEBRO Cc1nc(NC(=[NH2+])Nc2ccc(F)cc2)[nH]c(=O)c1CC#N ZINC000020503079 182225458 /nfs/dbraw/zinc/22/54/58/182225458.db2.gz KAIPRKTZJLNGSY-UHFFFAOYSA-N 1 0 300.297 1.342 40 30 DDEBRO C=CC[N@H+]1CCOC[C@@]2(CN(Cc3ccc(F)cc3)CCO2)C1 ZINC000096049792 193502678 /nfs/dbraw/zinc/50/26/78/193502678.db2.gz UMQYUEDHAIEUDQ-SFHVURJKSA-N 1 0 320.408 1.915 40 30 DDEBRO Cc1nc(NC(=[NH2+])Nc2ccccc2Cl)[nH]c(=O)c1CC#N ZINC000020555608 182231329 /nfs/dbraw/zinc/23/13/29/182231329.db2.gz YTHCRRZJXQVHCZ-UHFFFAOYSA-N 1 0 316.752 1.856 40 30 DDEBRO CCC(=O)C1=C(SC(N)=[NH2+])CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000005416821 406731108 /nfs/dbraw/zinc/73/11/08/406731108.db2.gz XYNQSVXNCJFDSH-JTQLQIEISA-N 1 0 312.391 1.634 40 30 DDEBRO CCCCCNC(N)=[NH+]NC=C1C=Nc2ccc(CO)cc21 ZINC000012503245 519917110 /nfs/dbraw/zinc/91/71/10/519917110.db2.gz URPUECXJHQGUDU-JLHYYAGUSA-N 1 0 301.394 1.835 40 30 aggregator,investigational DDEBRO Cc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1ccc(N(C)C)cc1 ZINC000004893575 181169576 /nfs/dbraw/zinc/16/95/76/181169576.db2.gz IACRWHYPRLNGFK-UHFFFAOYSA-O 1 0 315.353 1.895 40 30 DDEBRO C[N@@H+]1CC[C@@H](c2ccc(F)cc2)[C@H](COS(C)(=O)=O)C1 ZINC000065748374 184378404 /nfs/dbraw/zinc/37/84/04/184378404.db2.gz HAEFSUMMZPPOJC-JSGCOSHPSA-N 1 0 301.383 1.837 40 30 in-vitro DDEBRO CCN1CCN(c2nn(-c3ccc(OC)cc3)nc2C#N)CC1 ZINC000256048843 354388621 /nfs/dbraw/zinc/38/86/21/354388621.db2.gz WOTQGURYHOBEKP-UHFFFAOYSA-N 1 0 312.377 1.289 40 30 DDEBRO CCN1CCN(c2nn(-c3ccc(F)cc3)nc2C#N)CC1 ZINC000256047284 354388790 /nfs/dbraw/zinc/38/87/90/354388790.db2.gz LQKQBLLBJDVNIK-UHFFFAOYSA-N 1 0 300.341 1.420 40 30 DDEBRO C=CCN1CCN(C)C2(CC[NH+](Cc3ccccn3)CC2)C1=O ZINC000096230081 193593416 /nfs/dbraw/zinc/59/34/16/193593416.db2.gz FHVYJLZDWRFFKN-UHFFFAOYSA-N 1 0 314.433 1.376 40 30 DDEBRO C[NH+](C)C[C@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21 ZINC000585095426 354803989 /nfs/dbraw/zinc/80/39/89/354803989.db2.gz XNFAOSQHRXIRQM-INIZCTEOSA-N 1 0 309.373 1.513 40 30 DDEBRO C[C@H]1[C@]2([NH3+])NC(=O)[C@@]1(C#N)C(C#N)(C#N)[C@H](c1ccccc1)[C@H]2C ZINC000102716864 193920439 /nfs/dbraw/zinc/92/04/39/193920439.db2.gz OQDDBYZZDVFWSE-YULBDJFRSA-N 1 0 319.368 1.384 40 30 DDEBRO C=CC[N@@H+]1CCOC[C@]2(CN(C(=O)c3ccsc3)CCO2)C1 ZINC000096229412 407253812 /nfs/dbraw/zinc/25/38/12/407253812.db2.gz FOYRBAMYVPRGPV-MRXNPFEDSA-N 1 0 322.430 1.478 40 30 DDEBRO O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc2c(c1)CCCC2 ZINC000019319395 182115353 /nfs/dbraw/zinc/11/53/53/182115353.db2.gz JPWWQZYYUJDXII-UHFFFAOYSA-N 1 0 313.425 1.257 40 30 DDEBRO C=CCN1CCN(C)C2(CC[NH+](Cc3ccoc3)CC2)C1=O ZINC000096230075 407253582 /nfs/dbraw/zinc/25/35/82/407253582.db2.gz FAQZGUJXWGLNQL-UHFFFAOYSA-N 1 0 303.406 1.574 40 30 DDEBRO C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)Cc1ccccc1 ZINC000008300612 696035065 /nfs/dbraw/zinc/03/50/65/696035065.db2.gz RJCNYMNIWJNHFF-YESZJQIVSA-N 1 0 318.442 1.450 40 30 biogenic,in-vitro DDEBRO CCc1ccc(-n2nc(C#N)c(N3CCN(CC)CC3)n2)cc1 ZINC000256048893 354388471 /nfs/dbraw/zinc/38/84/71/354388471.db2.gz WXOJIODFFVXNHB-UHFFFAOYSA-N 1 0 310.405 1.843 40 30 DDEBRO CC(=O)N1CCO[C@@H]2C[N@H+](Cc3cccc(C#N)c3)CC[C@@H]2C1 ZINC000096249842 407256350 /nfs/dbraw/zinc/25/63/50/407256350.db2.gz NXMUSHXOXSTOEB-QZTJIDSGSA-N 1 0 313.401 1.627 40 30 DDEBRO COc1ccc(CCNC(=[NH2+])Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000225233826 490700689 /nfs/dbraw/zinc/70/06/89/490700689.db2.gz KXVXYEJMJBYLJW-UHFFFAOYSA-N 1 0 315.333 1.968 40 30 DDEBRO Cc1n(CCO)c([N+](=O)[O-])c[n+]1[C@H](C)C(=O)c1ccc(C)cc1 ZINC000027529728 406910992 /nfs/dbraw/zinc/91/09/92/406910992.db2.gz HJKHTGNNLGSCOS-GFCCVEGCSA-N 1 0 318.353 1.737 40 30 DDEBRO N#Cc1cccc(C[NH2+][C@@H]2[C@@H](c3ccccc3)C[C@@H](O)[C@H]2O)c1 ZINC000072321866 191122138 /nfs/dbraw/zinc/12/21/38/191122138.db2.gz DTPCMQJQNXDLRU-NCXUSEDFSA-N 1 0 308.381 1.926 40 30 biogenic,in-vitro DDEBRO Cc1cc[n+]2cc(-c3ccc(C=NNC(=N)N)cc3)n(C)c2c1 ZINC000016940922 182065153 /nfs/dbraw/zinc/06/51/53/182065153.db2.gz QZVUVCKNAPAQIZ-KEBDBYFISA-N 1 0 307.381 1.556 40 30 DDEBRO C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccccc1 ZINC000096184348 407245111 /nfs/dbraw/zinc/24/51/11/407245111.db2.gz QHPIRXWQNLTBPM-JKSUJKDBSA-N 1 0 306.431 1.851 40 30 DDEBRO Oc1cccc(/C=N\NC(=S)N[C@H]2C[NH+]3CCC2CC3)c1 ZINC000034869366 304845557 /nfs/dbraw/zinc/84/55/57/304845557.db2.gz LYFOAKWCOZKQFD-CIKBWMHTSA-N 1 0 304.419 1.284 40 30 DDEBRO [NH2+]=C(NCc1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cn1 ZINC000225234905 490700772 /nfs/dbraw/zinc/70/07/72/490700772.db2.gz TUOVBVRJAHXTPJ-UHFFFAOYSA-N 1 0 315.289 1.645 40 30 DDEBRO COc1ccc(-n2nc(C#N)n[n+]2-c2ccc(OC)cc2)cc1 ZINC000071255646 406834621 /nfs/dbraw/zinc/83/46/21/406834621.db2.gz VDGUGMSATCHLRI-UHFFFAOYSA-N 1 0 308.321 1.433 40 30 DDEBRO COC[C@H]1CC[N@H+](C)C2(CN(C(=O)c3cccc(C#N)c3)C2)C1 ZINC000306136183 231089169 /nfs/dbraw/zinc/08/91/69/231089169.db2.gz PLVNHLQKQDJLDW-HNNXBMFYSA-N 1 0 313.401 1.741 40 30 DDEBRO O=C1O[C@@H](C[NH+]2CCCCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1 ZINC000004722197 181142280 /nfs/dbraw/zinc/14/22/80/181142280.db2.gz YENFAGOBPRLWCF-IYVNWDGISA-N 1 0 322.321 1.828 40 30 DDEBRO C=CC[N@@H+]1CCOC[C@@]2(CN(Cc3ccccn3)CCO2)C1 ZINC000096049796 407228290 /nfs/dbraw/zinc/22/82/90/407228290.db2.gz ZXTBQPDGCPYPBS-KRWDZBQOSA-N 1 0 303.406 1.171 40 30 DDEBRO CC(=O)Cn1c(N)[n+](CCN2CCCCC2)c2ccccc21 ZINC000003121432 276942751 /nfs/dbraw/zinc/94/27/51/276942751.db2.gz ASFSKLCPAUTFMM-UHFFFAOYSA-O 1 0 301.414 1.586 40 30 DDEBRO COc1ccc(CNC(=[NH2+])Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000225233551 490700709 /nfs/dbraw/zinc/70/07/09/490700709.db2.gz YZHRMBOJXACFEV-UHFFFAOYSA-N 1 0 301.306 1.925 40 30 DDEBRO C=CC[N@@H+]1CCOC[C@@]2(CN(C(=O)c3ccsc3)CCO2)C1 ZINC000096229413 407254191 /nfs/dbraw/zinc/25/41/91/407254191.db2.gz FOYRBAMYVPRGPV-INIZCTEOSA-N 1 0 322.430 1.478 40 30 DDEBRO C=CCN1CCN(C)C2(CC[NH+](Cc3ccncc3)CC2)C1=O ZINC000096050062 407227908 /nfs/dbraw/zinc/22/79/08/407227908.db2.gz MBXFAHOBYGWJDY-UHFFFAOYSA-N 1 0 314.433 1.376 40 30 DDEBRO C[NH+](C)C[C@H]1Cn2ccnc2CN(C(=O)c2ccc(C#N)cc2)C1 ZINC000096188261 407245713 /nfs/dbraw/zinc/24/57/13/407245713.db2.gz YOYRSSAMGLFVKM-HNNXBMFYSA-N 1 0 323.400 1.589 40 30 DDEBRO COc1cccc(CNC(=[NH2+])Nc2ncccc2[N+](=O)[O-])c1 ZINC000225240292 256594741 /nfs/dbraw/zinc/59/47/41/256594741.db2.gz YGQABATWBJHGPT-UHFFFAOYSA-N 1 0 301.306 1.925 40 30 DDEBRO C=CCN1CC2(CC[NH+](Cc3ccc(C)o3)CC2)OCC1=O ZINC000096201366 407248581 /nfs/dbraw/zinc/24/85/81/407248581.db2.gz KLZQQANRNQHZTF-UHFFFAOYSA-N 1 0 304.390 1.967 40 30 DDEBRO COc1ccccc1NC(=[NH2+])Nc1nc(C)c(CC#N)c(=O)[nH]1 ZINC000020555611 182231657 /nfs/dbraw/zinc/23/16/57/182231657.db2.gz FDLXSPCBZRZLMI-UHFFFAOYSA-N 1 0 312.333 1.211 40 30 DDEBRO COc1cccc(NC(=[NH2+])Nc2nc(C)c(CC#N)c(=O)[nH]2)c1 ZINC000020555599 182231769 /nfs/dbraw/zinc/23/17/69/182231769.db2.gz WEPUFVFWNSPAJB-UHFFFAOYSA-N 1 0 312.333 1.211 40 30 DDEBRO C#CC[N@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)NC2CCCCC2)O1 ZINC000030878865 406935225 /nfs/dbraw/zinc/93/52/25/406935225.db2.gz JKVMEYNDYMRBMI-ULQDDVLXSA-N 1 0 322.449 1.299 40 30 biogenic,in-vitro DDEBRO C=CCNC(=O)C[N@H+]1[C@@H]2CC[C@H]1CC(O)(c1ccccn1)C2 ZINC000012114354 406835232 /nfs/dbraw/zinc/83/52/32/406835232.db2.gz DAVFPLODOBBWHW-VMZNBEPHSA-N 1 0 301.390 1.198 40 30 DDEBRO C=CCN1C(=O)COC2(CC[NH+](Cc3cnn(C)c3)CC2)[C@@H]1C ZINC000096062237 407232777 /nfs/dbraw/zinc/23/27/77/407232777.db2.gz WGIOSFKRAGXANO-AWEZNQCLSA-N 1 0 318.421 1.188 40 30 DDEBRO