smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@@H](C#N)C(=O)NC1CC[NH+](C)CC1 ZINC000044822566 167340699 /nfs/dbraw/zinc/34/06/99/167340699.db2.gz KQUSMRJXANSSEP-LLVKDONJSA-N 1 0 223.320 0.993 10 30 BCEERO C=CCNC(=O)[C@H](C)[N@@H+]1CC[C@H](CCO)C1 ZINC000161596868 349483571 /nfs/dbraw/zinc/48/35/71/349483571.db2.gz RVGAIPDXPAVUAA-WDEREUQCSA-N 1 0 226.320 0.381 10 30 BCEERO Cn1cc([C@@H]2CCC[N@@H+]2C[C@H]2CO2)cn1 ZINC000306713061 398183818 /nfs/dbraw/zinc/18/38/18/398183818.db2.gz ZVZNPDQEWZQKFV-QWRGUYRKSA-N 1 0 207.277 0.956 10 30 BCEERO Cn1cc([C@H]2CCC[N@@H+]2C[C@@H]2CO2)cn1 ZINC000306713059 398183850 /nfs/dbraw/zinc/18/38/50/398183850.db2.gz ZVZNPDQEWZQKFV-GHMZBOCLSA-N 1 0 207.277 0.956 10 30 BCEERO Cc1cc(NC(N)=O)ccc1C#CC[NH3+] ZINC000037471304 178153744 /nfs/dbraw/zinc/15/37/44/178153744.db2.gz FZXQMGJCLFTWAQ-UHFFFAOYSA-N 1 0 203.245 0.796 10 30 BCEERO Cc1ccc(C=NNC2=[NH+]CCN2)s1 ZINC000001649655 178357587 /nfs/dbraw/zinc/35/75/87/178357587.db2.gz PCPIXSRMKGPMEL-WUXMJOGZSA-N 1 0 208.290 0.939 10 30 BCEERO COC[C@@H](C)[NH2+][C@H](C)C(=O)N(C)CCC#N ZINC000309678829 342784947 /nfs/dbraw/zinc/78/49/47/342784947.db2.gz YXHFXXMIVWSJKM-NXEZZACHSA-N 1 0 227.308 0.371 10 30 BCEERO C=CCN1CC[C@H]([NH2+][C@@H](C)COC)C1=O ZINC000379968722 538982500 /nfs/dbraw/zinc/98/25/00/538982500.db2.gz AFKINYQHKUHJPX-UWVGGRQHSA-N 1 0 212.293 0.398 10 30 BCEERO CC#CC[NH2+][C@H]1CCN(S(C)(=O)=O)C[C@@H]1C ZINC000390160772 539020383 /nfs/dbraw/zinc/02/03/83/539020383.db2.gz ZMKFRHUSTCJJSN-QWRGUYRKSA-N 1 0 244.360 0.269 10 30 BCEERO CS(=O)(=O)O[C@@H](C#N)CC1CC[NH2+]CC1 ZINC000238376374 259325553 /nfs/dbraw/zinc/32/55/53/259325553.db2.gz DFFDCRJUIVHRMX-SECBINFHSA-N 1 0 232.305 0.244 10 30 BCEERO CCN1CCO[C@@H](CNc2nccnc2C#N)C1 ZINC000134431560 342853215 /nfs/dbraw/zinc/85/32/15/342853215.db2.gz OAGOPLLDKBPUCR-JTQLQIEISA-N 1 0 247.302 0.481 10 30 BCEERO CCNC(=[NH+]N)N(C)[C@@H]1CCSC1 ZINC000165005999 342866101 /nfs/dbraw/zinc/86/61/01/342866101.db2.gz NMZYTNOBADPFIY-SSDOTTSWSA-N 1 0 202.327 0.263 10 30 BCEERO N#CCC1(C[N@H+]2C[C@@H](O)C[C@@H]2CO)CC1 ZINC000602798581 349739359 /nfs/dbraw/zinc/73/93/59/349739359.db2.gz LMSBGKFAQVQCGZ-ZJUUUORDSA-N 1 0 210.277 0.108 10 30 BCEERO CCNC(=[NH+]N)N1CCSC[C@@H]1C ZINC000165381548 343070547 /nfs/dbraw/zinc/07/05/47/343070547.db2.gz BEOSAXKCSFYDLV-ZETCQYMHSA-N 1 0 202.327 0.263 10 30 BCEERO C[C@H](/C(N)=N/O)[N@@H+]1CCCSCC1 ZINC000043516163 343115985 /nfs/dbraw/zinc/11/59/85/343115985.db2.gz IFEVHIUDBSKVGU-SSDOTTSWSA-N 1 0 203.311 0.560 10 30 BCEERO C#C[C@H]1CC[C@@H](C#N)N1C(=O)C[NH2+]C(C)(C)C ZINC000014950321 187242968 /nfs/dbraw/zinc/24/29/68/187242968.db2.gz AYFKPVVQCFNFFY-QWRGUYRKSA-N 1 0 233.315 0.891 10 30 BCEERO [NH2+]=C(Nc1ncccn1)N1CCCCC1 ZINC000215691567 136277647 /nfs/dbraw/zinc/27/76/47/136277647.db2.gz VIXCTVVEELZKMK-UHFFFAOYSA-N 1 0 205.265 0.909 10 30 BCEERO CC[C@@H]1C(=O)N(C)CCc2cccc[n+]21 ZINC000032919360 343244528 /nfs/dbraw/zinc/24/45/28/343244528.db2.gz NYYQUZAFZULKNZ-LLVKDONJSA-N 1 0 205.281 0.940 10 30 BCEERO N#CCCNC(=O)C[NH2+]Cc1cccc(C#N)c1 ZINC000037749389 187260147 /nfs/dbraw/zinc/26/01/47/187260147.db2.gz NDOAKSINSGMKRA-UHFFFAOYSA-N 1 0 242.282 0.678 10 30 BCEERO CN1CCO[C@H](C[N@H+](C)CCCC#N)C1 ZINC000609261421 343396146 /nfs/dbraw/zinc/39/61/46/343396146.db2.gz IRKRLYLBVMHELI-LLVKDONJSA-N 1 0 211.309 0.553 10 30 BCEERO C[C@@H]1C[NH+]=C(NCc2nnc3ccccn32)N1 ZINC000262669732 136374682 /nfs/dbraw/zinc/37/46/82/136374682.db2.gz QLTNCBZCCLBSMG-MRVPVSSYSA-N 1 0 230.275 0.167 10 30 BCEERO N#Cc1cccc([C@@H]([NH2+]C2CC2)C(N)=O)c1 ZINC000037946655 187261991 /nfs/dbraw/zinc/26/19/91/187261991.db2.gz HWGPHCIQAHFZKC-LLVKDONJSA-N 1 0 215.256 0.837 10 30 BCEERO C[C@@H]1CCCN(c2cc(C#N)ncn2)[C@H]1C[NH3+] ZINC000310364118 343463124 /nfs/dbraw/zinc/46/31/24/343463124.db2.gz LHZWFEAHCQTSRU-KOLCDFICSA-N 1 0 231.303 0.912 10 30 BCEERO N#Cc1nccc(N2CC[N@@H+]3CCC[C@@H]3C2)n1 ZINC000310528446 343525603 /nfs/dbraw/zinc/52/56/03/343525603.db2.gz NNIZIQMCCFRQPU-SNVBAGLBSA-N 1 0 229.287 0.633 10 30 BCEERO N#CCNC(=O)[C@@H]1Cc2ccccc2C[NH2+]1 ZINC000040860001 187263905 /nfs/dbraw/zinc/26/39/05/187263905.db2.gz IOZPWBHCMWJRRK-NSHDSACASA-N 1 0 215.256 0.341 10 30 BCEERO CCCN(c1cc(C#N)ncn1)[C@H]1CC[NH2+]C1 ZINC000379872243 343644942 /nfs/dbraw/zinc/64/49/42/343644942.db2.gz QAIDCLIKEBOERI-NSHDSACASA-N 1 0 231.303 0.927 10 30 BCEERO Cn1ccnc1CCNc1cnc(C#N)cn1 ZINC000071177903 343625240 /nfs/dbraw/zinc/62/52/40/343625240.db2.gz PKEDXZXYGMGWSD-UHFFFAOYSA-N 1 0 228.259 0.736 10 30 BCEERO C[C@H]1CCCN(c2cnc(C#N)cn2)[C@@H]1C[NH3+] ZINC000071178406 343626165 /nfs/dbraw/zinc/62/61/65/343626165.db2.gz SYERYMQZFAJRJV-GXSJLCMTSA-N 1 0 231.303 0.912 10 30 BCEERO Cc1nc(N2CCO[C@H]([C@H](C)[NH3+])C2)ccc1C#N ZINC000311233332 343668764 /nfs/dbraw/zinc/66/87/64/343668764.db2.gz UXVKPYUSDBADSK-CABZTGNLSA-N 1 0 246.314 0.814 10 30 BCEERO N#CCCNC(=O)COCC[C@@H]1CCCC[NH2+]1 ZINC000051862055 187271446 /nfs/dbraw/zinc/27/14/46/187271446.db2.gz VGZFNIURHLZJSU-NSHDSACASA-N 1 0 239.319 0.565 10 30 BCEERO C[NH+](C)CCNC(=O)C#CBr ZINC000306466322 343778860 /nfs/dbraw/zinc/77/88/60/343778860.db2.gz PGAMOIKQTTWUSW-UHFFFAOYSA-N 1 0 219.082 0.020 10 30 BCEERO C=CC[C@H](CO)[NH2+]Cc1c(C)nn(C)c1OC ZINC000320987958 537825673 /nfs/dbraw/zinc/82/56/73/537825673.db2.gz IRMRCOHLWFINOZ-SNVBAGLBSA-N 1 0 239.319 0.764 10 30 BCEERO CNC(N[C@@H]1CC[C@@H](SC)C1)=[NH+]N ZINC000234303871 343938309 /nfs/dbraw/zinc/93/83/09/343938309.db2.gz KSVQCFSKZMGVQY-RNFRBKRXSA-N 1 0 202.327 0.309 10 30 BCEERO Cc1ccnc(N2CCN(C)C[C@@H]2C[NH3+])c1C#N ZINC000135208667 343966465 /nfs/dbraw/zinc/96/64/65/343966465.db2.gz OOWOZGOBZPBZJQ-NSHDSACASA-N 1 0 245.330 0.341 10 30 BCEERO [NH3+]C1(C(=O)C2=COCCC2)CCOCC1 ZINC000135431942 344271054 /nfs/dbraw/zinc/27/10/54/344271054.db2.gz GGMAGBYCTZZBKZ-UHFFFAOYSA-N 1 0 211.261 0.758 10 30 BCEERO C[C@@H]1CN(c2cnc(C#N)cn2)[C@H](C)C[NH2+]1 ZINC000083119081 133517992 /nfs/dbraw/zinc/51/79/92/133517992.db2.gz MPTZAAXLTIAAFF-RKDXNWHRSA-N 1 0 217.276 0.535 10 30 BCEERO N#C[C@H]1CCCC[C@H]1[NH2+]CCN1CCOCC1 ZINC000054824150 344457749 /nfs/dbraw/zinc/45/77/49/344457749.db2.gz CKUFCRDHMLLOSZ-CHWSQXEVSA-N 1 0 237.347 0.991 10 30 BCEERO C[N@@H+]1CCC[C@H]1CN1CCO[C@@H](C#N)C1 ZINC000259799932 344692249 /nfs/dbraw/zinc/69/22/49/344692249.db2.gz URIYSHDODLRSGL-QWRGUYRKSA-N 1 0 209.293 0.305 10 30 BCEERO N#Cc1ccc(NC[C@H]2COCC[NH2+]2)cc1 ZINC000221180329 344696403 /nfs/dbraw/zinc/69/64/03/344696403.db2.gz ZYWWURSEGVSHHP-LBPRGKRZSA-N 1 0 217.272 0.959 10 30 BCEERO CS[C@@H]1CCCC[C@@H]1N/C(N)=[NH+]/O ZINC000235082314 344774781 /nfs/dbraw/zinc/77/47/81/344774781.db2.gz AELGXVWQZSUDNZ-NKWVEPMBSA-N 1 0 203.311 0.954 10 30 BCEERO CSC1(CNC(N)=[NH+]N)CCCC1 ZINC000235094308 344783003 /nfs/dbraw/zinc/78/30/03/344783003.db2.gz HQQORFBETOKWDM-UHFFFAOYSA-N 1 0 202.327 0.440 10 30 BCEERO O=C1C=CC2C(=C1)O[C@@H]1CC(=O)C=C[C@H]1[N+]2=O ZINC000106387168 345337449 /nfs/dbraw/zinc/33/74/49/345337449.db2.gz LLRYFYIDXFZMBA-MWLCHTKSSA-N 1 0 231.207 0.740 10 30 BCEERO Cc1ccc([C@@H]([C@@H](C)[NH3+])n2cnc(C#N)n2)o1 ZINC000061841805 178870431 /nfs/dbraw/zinc/87/04/31/178870431.db2.gz WPXMXUQOHLRCKX-LDYMZIIASA-N 1 0 231.259 0.988 10 30 BCEERO CC#CC[NH2+][C@H]1CCCC[C@@H]1NS(C)(=O)=O ZINC000381463013 345954065 /nfs/dbraw/zinc/95/40/65/345954065.db2.gz KHKUBLRNJCOURH-QWRGUYRKSA-N 1 0 244.360 0.460 10 30 BCEERO C[C@H]1C[N@H+](CC/C(N)=N/O)CCCO1 ZINC000061918864 346179868 /nfs/dbraw/zinc/17/98/68/346179868.db2.gz GKGQZUMEBBSSCI-QMMMGPOBSA-N 1 0 201.270 0.234 10 30 BCEERO N#C[C@H](CN1CC[C@@H]([NH3+])C1)C(F)(F)F ZINC000236307349 346223464 /nfs/dbraw/zinc/22/34/64/346223464.db2.gz KPJJQKMKJRQMJX-RNFRBKRXSA-N 1 0 207.199 0.721 10 30 BCEERO Cc1nc(C#N)sc1[C@H]1C[NH2+]CCN1 ZINC000669379330 537978129 /nfs/dbraw/zinc/97/81/29/537978129.db2.gz CBZRNDNHUVROKT-SSDOTTSWSA-N 1 0 208.290 0.557 10 30 BCEERO CC#CC[C@@H]([NH2+]C)[C@@H]1CCS(=O)(=O)C1 ZINC000150083509 346506965 /nfs/dbraw/zinc/50/69/65/346506965.db2.gz WDTGEKIWFCXCJP-NXEZZACHSA-N 1 0 215.318 0.423 10 30 BCEERO C=C[C@H](C(=O)OC)N1CC[C@@H]([NH+](C)C)C1 ZINC000301048314 346574384 /nfs/dbraw/zinc/57/43/84/346574384.db2.gz QKKVZBREQBUSTC-NXEZZACHSA-N 1 0 212.293 0.350 10 30 BCEERO CNC(N[C@@H](C)c1ncc(C)s1)=[NH+]N ZINC000164771995 346624978 /nfs/dbraw/zinc/62/49/78/346624978.db2.gz CMHMPQAGNVJULG-LURJTMIESA-N 1 0 213.310 0.551 10 30 BCEERO CNC(=[NH+]N)N1CCS[C@H](C)[C@H]1C ZINC000164780938 346625535 /nfs/dbraw/zinc/62/55/35/346625535.db2.gz KLJMWUZLYORZIM-RNFRBKRXSA-N 1 0 202.327 0.261 10 30 BCEERO COc1cc(C[NH2+][C@@H]2CCNC2=O)ccc1C#N ZINC000589573897 346713808 /nfs/dbraw/zinc/71/38/08/346713808.db2.gz VWZLCGOLFDRMSC-LLVKDONJSA-N 1 0 245.282 0.545 10 30 BCEERO CC(C)[N@H+]1C[C@H](NC(=O)CC#N)[C@@H](C)C1 ZINC000188018751 346693142 /nfs/dbraw/zinc/69/31/42/346693142.db2.gz SETYIJRWANXGER-UWVGGRQHSA-N 1 0 209.293 0.745 10 30 BCEERO CN(CC(C)(C)C[NH3+])c1cncc(C#N)n1 ZINC000401516410 346765990 /nfs/dbraw/zinc/76/59/90/346765990.db2.gz OQUJRKONHVMULZ-UHFFFAOYSA-N 1 0 219.292 0.769 10 30 BCEERO C[C@H]1CCCN(c2cncc(C#N)n2)[C@H]1C[NH3+] ZINC000401521551 346772007 /nfs/dbraw/zinc/77/20/07/346772007.db2.gz QZTMHEBKWWIGLV-ONGXEEELSA-N 1 0 231.303 0.912 10 30 BCEERO N#Cc1cncc(N[C@@H]2CCC[C@H]2C[NH3+])n1 ZINC000401492210 346738750 /nfs/dbraw/zinc/73/87/50/346738750.db2.gz BBQABRJDWBNZLZ-WCBMZHEXSA-N 1 0 217.276 0.888 10 30 BCEERO C[C@H]1CN(c2cncc(C#N)n2)CC[C@@H]1[NH3+] ZINC000401537760 346782437 /nfs/dbraw/zinc/78/24/37/346782437.db2.gz YQUSMHAUPPVFCR-WPRPVWTQSA-N 1 0 217.276 0.522 10 30 BCEERO NC(=S)NN=C1CC[N@@H+]2CCCC[C@H]12 ZINC000250844514 362824426 /nfs/dbraw/zinc/82/44/26/362824426.db2.gz MUVUCRXRPPLNMQ-MRVPVSSYSA-N 1 0 212.322 0.434 10 30 BCEERO O=C[C@]1(C[N@H+]2CCC[C@H](O)C2)CCOC1 ZINC000251019851 362833407 /nfs/dbraw/zinc/83/34/07/362833407.db2.gz DXNPCWQTCDPVAT-WDEREUQCSA-N 1 0 213.277 0.049 10 30 BCEERO C=C[C@@H](O)[C@@H](O)C[NH2+]Cc1ccccc1 ZINC000196328609 347868047 /nfs/dbraw/zinc/86/80/47/347868047.db2.gz QJEKMCOJIRPBSP-NEPJUHHUSA-N 1 0 207.273 0.684 10 30 BCEERO C[C@@]1(C#N)CCN(C(=O)[C@@H]2CC[NH2+]C2)C1 ZINC000595980689 348414979 /nfs/dbraw/zinc/41/49/79/348414979.db2.gz JAGBUHLRWAFVOY-KOLCDFICSA-N 1 0 207.277 0.358 10 30 BCEERO C[NH2+]C[C@H](C)Nc1nc(C)cc(C#N)n1 ZINC000596034328 348428150 /nfs/dbraw/zinc/42/81/50/348428150.db2.gz ZCDDUYZZTYRPEL-QMMMGPOBSA-N 1 0 205.265 0.677 10 30 BCEERO N#Cc1cc(N[C@H]2CCC[NH2+]C2)ncn1 ZINC000308782132 348550601 /nfs/dbraw/zinc/55/06/01/348550601.db2.gz CXAPSOBELZJCRV-QMMMGPOBSA-N 1 0 203.249 0.512 10 30 BCEERO N#Cc1ccc(C[NH2+][C@@H]2CCOC[C@@H]2O)cc1 ZINC000599011828 349075935 /nfs/dbraw/zinc/07/59/35/349075935.db2.gz MVBPPCKCRGMTJX-OLZOCXBDSA-N 1 0 232.283 0.798 10 30 BCEERO N#Cc1csc(C[NH2+][C@H]2CCOC[C@H]2O)c1 ZINC000599013219 349081815 /nfs/dbraw/zinc/08/18/15/349081815.db2.gz YCVQTCXAZVRTRF-WDEREUQCSA-N 1 0 238.312 0.859 10 30 BCEERO C=CCN1C[C@@H](C2CC[NH2+]CC2)OCC1=O ZINC000616579818 349190116 /nfs/dbraw/zinc/19/01/16/349190116.db2.gz RKIPKXIUDDIFFM-NSHDSACASA-N 1 0 224.304 0.399 10 30 BCEERO COCCN(CC#N)C[C@@H]1CCC[N@@H+]1C ZINC000316952633 350227973 /nfs/dbraw/zinc/22/79/73/350227973.db2.gz ZMSVXJIYSQMLCN-NSHDSACASA-N 1 0 211.309 0.553 10 30 BCEERO N#C[C@@H](C(=O)Nc1ccnn1C1C[NH2+]C1)C1CC1 ZINC000725260518 538082549 /nfs/dbraw/zinc/08/25/49/538082549.db2.gz VQXFIMVNYSITNU-SNVBAGLBSA-N 1 0 245.286 0.516 10 30 BCEERO Cc1nn(C)c(N(C)C[C@H]2CC[N@H+](C)C2)c1C#N ZINC000104306456 180351488 /nfs/dbraw/zinc/35/14/88/180351488.db2.gz QUBKFHMTTWHFFD-NSHDSACASA-N 1 0 247.346 0.988 10 30 BCEERO N#Cc1ccc(NC[C@@H]2COCC[NH2+]2)cn1 ZINC000236162503 350730559 /nfs/dbraw/zinc/73/05/59/350730559.db2.gz MYWPRTOKLRLBRG-LLVKDONJSA-N 1 0 218.260 0.354 10 30 BCEERO C#C[C@H](C)[NH2+][C@@H]1CCS(=O)(=O)[C@@H]1C ZINC000306733709 350903285 /nfs/dbraw/zinc/90/32/85/350903285.db2.gz NHMXOMQZSFKTIK-DJLDLDEBSA-N 1 0 201.291 0.173 10 30 BCEERO C[C@H](S)C(=O)N(C)[C@H]1CC[N@H+](C)C1 ZINC000306798648 351054507 /nfs/dbraw/zinc/05/45/07/351054507.db2.gz MDFFUPJEJVYLPU-YUMQZZPRSA-N 1 0 202.323 0.467 10 30 BCEERO C[S@](=O)NCc1cc(C#CC[NH3+])cs1 ZINC000306810124 351065034 /nfs/dbraw/zinc/06/50/34/351065034.db2.gz SVWVLIPWALKPNH-AWEZNQCLSA-N 1 0 228.342 0.441 10 30 BCEERO N#Cc1cccc([C@@H]2C[NH2+]CCN2CCO)c1 ZINC000616636014 351121380 /nfs/dbraw/zinc/12/13/80/351121380.db2.gz PLEQHDDKDSWALF-ZDUSSCGKSA-N 1 0 231.299 0.497 10 30 BCEERO N#Cc1cccc([C@H]2COCC[N@@H+](CCO)C2)c1 ZINC000616661343 351209673 /nfs/dbraw/zinc/20/96/73/351209673.db2.gz RATZPLROSOMFKA-CQSZACIVSA-N 1 0 246.310 0.966 10 30 BCEERO Cc1cc(C#N)nc(N[C@H]2CC[NH2+]C2)n1 ZINC000231942315 351475145 /nfs/dbraw/zinc/47/51/45/351475145.db2.gz NBTBPKRHXVUULZ-QMMMGPOBSA-N 1 0 203.249 0.431 10 30 BCEERO CC[C@H](S)C(=O)N1CCC[N@H+](C)CC1 ZINC000307168087 351539126 /nfs/dbraw/zinc/53/91/26/351539126.db2.gz UDZFKLIXZHLUIO-VIFPVBQESA-N 1 0 216.350 0.859 10 30 BCEERO CNC(NCc1coc(Br)c1)=[NH+]N ZINC000307244487 351750043 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FGKBBJARXSSSIK-SNVBAGLBSA-N 1 0 240.351 0.334 10 30 BCEERO COC[C@H](C)NC(=[NH2+])NC[C@H]1CC12CC2 ZINC000263035061 135328636 /nfs/dbraw/zinc/32/86/36/135328636.db2.gz BRUSSGMMXKESEG-DTWKUNHWSA-N 1 0 211.309 0.726 10 30 BCEERO COC(=O)[C@@H](F)CNC(=[NH2+])N1CCC[C@@H](C)C1 ZINC000263092386 135331694 /nfs/dbraw/zinc/33/16/94/135331694.db2.gz IZFDDYHZKGSEDY-BDAKNGLRSA-N 1 0 245.298 0.544 10 30 BCEERO COC(=O)[C@H](F)CNC(=[NH2+])N1CCC[C@H](C)C1 ZINC000263092388 135331753 /nfs/dbraw/zinc/33/17/53/135331753.db2.gz IZFDDYHZKGSEDY-DTWKUNHWSA-N 1 0 245.298 0.544 10 30 BCEERO C[C@@H]1CN(C(=[NH2+])NC[C@H]2CC23CC3)CCO1 ZINC000263096627 135332572 /nfs/dbraw/zinc/33/25/72/135332572.db2.gz JMZWSTBSEZOKJX-NXEZZACHSA-N 1 0 223.320 0.822 10 30 BCEERO C=CCN1CC[C@@H]([NH2+][C@@H]2CCO[C@@H]2C)C1=O ZINC000292128423 135375625 /nfs/dbraw/zinc/37/56/25/135375625.db2.gz SDZGUQOPBMDCFE-GMTAPVOTSA-N 1 0 224.304 0.540 10 30 BCEERO C=CCCS(=O)(=O)N[C@@H]1CCC[NH2+][C@H]1C ZINC000193461157 135595858 /nfs/dbraw/zinc/59/58/58/135595858.db2.gz QQGGNJPMXQJHCB-VHSXEESVSA-N 1 0 232.349 0.622 10 30 BCEERO CC(C)[NH2+]C[C@@H](O)COc1ccc(C#N)cn1 ZINC000165465338 397752746 /nfs/dbraw/zinc/75/27/46/397752746.db2.gz AVQRZJGRDIEVEV-LLVKDONJSA-N 1 0 235.287 0.691 10 30 BCEERO NC(=O)C[n+]1ccc(-c2ccncc2)cc1 ZINC000584616448 398078505 /nfs/dbraw/zinc/07/85/05/398078505.db2.gz LERRPOQNBNKTDJ-UHFFFAOYSA-O 1 0 214.248 0.521 10 30 BCEERO C#CCNC(=O)COc1ccc(C[C@H](C)[NH3+])cc1 ZINC000037723578 166174289 /nfs/dbraw/zinc/17/42/89/166174289.db2.gz CZOUMNBZVXMQLX-NSHDSACASA-N 1 0 246.310 0.705 10 30 BCEERO C#CCOc1ccccc1C[NH2+][C@H](C)C(N)=O ZINC000035148838 166200138 /nfs/dbraw/zinc/20/01/38/166200138.db2.gz GMTSMAAYDSVCTR-SNVBAGLBSA-N 1 0 232.283 0.662 10 30 BCEERO C=CCN1CCN(C(=O)C[C@H](C)[NH3+])CC1 ZINC000040490892 166356716 /nfs/dbraw/zinc/35/67/16/166356716.db2.gz JCQYLFCCYBPGAC-JTQLQIEISA-N 1 0 211.309 0.054 10 30 BCEERO C=CCN1CCN(C(=O)C(C)(C)[NH2+]CC)CC1 ZINC000061298119 166357036 /nfs/dbraw/zinc/35/70/36/166357036.db2.gz HDNNWWDXONZGJQ-UHFFFAOYSA-N 1 0 239.363 0.705 10 30 BCEERO C=CCNC(=O)CN1CCC[C@H](C[NH2+]CC)C1 ZINC000104426190 166364866 /nfs/dbraw/zinc/36/48/66/166364866.db2.gz OBJWKODQWSUTPM-GFCCVEGCSA-N 1 0 239.363 0.610 10 30 BCEERO C=CCNC(=O)COc1ccccc1CC[NH3+] ZINC000037720436 166371566 /nfs/dbraw/zinc/37/15/66/166371566.db2.gz XBRNDJCJLWVMPB-UHFFFAOYSA-N 1 0 234.299 0.869 10 30 BCEERO C=CCNC(=O)c1ccc(NC(=O)CC[NH3+])cc1 ZINC000037769471 166393295 /nfs/dbraw/zinc/39/32/95/166393295.db2.gz FGNZBKFSNJXPEX-UHFFFAOYSA-N 1 0 247.298 0.890 10 30 BCEERO C=CC[NH2+]CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000095936593 166399002 /nfs/dbraw/zinc/39/90/02/166399002.db2.gz IJCKVEZNLUHGRG-UHFFFAOYSA-N 1 0 246.270 0.570 10 30 BCEERO C=CCN(C(=O)[C@H]1CC[NH2+]C1)[C@@H](C)COC ZINC000659339314 411366637 /nfs/dbraw/zinc/36/66/37/411366637.db2.gz GGUSXANMMYOIIU-QWRGUYRKSA-N 1 0 226.320 0.645 10 30 BCEERO CC[NH2+]CCNc1nc(C)cc(C#N)n1 ZINC000231942367 170116863 /nfs/dbraw/zinc/11/68/63/170116863.db2.gz ZCNFRSWNJHBRDI-UHFFFAOYSA-N 1 0 205.265 0.678 10 30 BCEERO CCN[C@@H](C#N)CN1CC[C@H]([NH+](CC)CC)C1 ZINC000062968530 170138062 /nfs/dbraw/zinc/13/80/62/170138062.db2.gz KOYSTDGGZQUGMX-STQMWFEESA-N 1 0 238.379 0.904 10 30 BCEERO CC[NH2+][C@H](C(N)=O)c1cccc(C#N)c1 ZINC000037945540 170155765 /nfs/dbraw/zinc/15/57/65/170155765.db2.gz BDANQSVXPMKCTK-JTQLQIEISA-N 1 0 203.245 0.694 10 30 BCEERO Cc1nc(NC[C@H](C)C[NH3+])ccc1C#N ZINC000420222388 411748323 /nfs/dbraw/zinc/74/83/23/411748323.db2.gz WMCUJUUCTVWKFZ-MRVPVSSYSA-N 1 0 204.277 1.268 10 30 BCEERO C[C@@H]([NH3+])[C@@H](C)Nc1nccc(C#N)c1[N+](=O)[O-] ZINC000394443861 411825131 /nfs/dbraw/zinc/82/51/31/411825131.db2.gz DGRHCELXEUDQGN-RNFRBKRXSA-N 1 0 235.247 1.009 10 30 BCEERO N#Cc1cnc(N)cc1O[C@H]1C[NH+]2CCC1CC2 ZINC000584633008 411973627 /nfs/dbraw/zinc/97/36/27/411973627.db2.gz QUMVMVOEYFDDJD-LBPRGKRZSA-N 1 0 244.298 1.008 10 30 BCEERO C[C@H](CC[NH3+])Nc1nccc(C#N)c1[N+](=O)[O-] ZINC000336705360 412198820 /nfs/dbraw/zinc/19/88/20/412198820.db2.gz KZVJAPSJRBTVDE-SSDOTTSWSA-N 1 0 235.247 1.011 10 30 BCEERO C[C@@H]1[NH2+]CC[C@H]1Nc1ccc(C#N)nn1 ZINC000600956425 412164248 /nfs/dbraw/zinc/16/42/48/412164248.db2.gz DADGITCIADQZFR-IONNQARKSA-N 1 0 203.249 0.511 10 30 BCEERO C=CCN(C(=O)[C@H]([NH3+])COC)[C@@H](C)COC ZINC000662855468 412325237 /nfs/dbraw/zinc/32/52/37/412325237.db2.gz UQQSOFPGHUKTFI-VHSXEESVSA-N 1 0 230.308 0.010 10 30 BCEERO C[NH2+]CCOCCNc1ccc(C#N)cn1 ZINC000600950660 412290905 /nfs/dbraw/zinc/29/09/05/412290905.db2.gz BQPSHODKZYTRQJ-UHFFFAOYSA-N 1 0 220.276 0.601 10 30 BCEERO C[NH2+]C[C@@H](C)Nc1nccc(C#N)c1[N+](=O)[O-] ZINC000596032935 412291814 /nfs/dbraw/zinc/29/18/14/412291814.db2.gz QDJYWRFOAMIZEU-SSDOTTSWSA-N 1 0 235.247 0.881 10 30 BCEERO Cc1cc(C#N)cc(NCC23CC(C2)C[NH2+]3)n1 ZINC000596026713 412302376 /nfs/dbraw/zinc/30/23/76/412302376.db2.gz KVKFJEWUWAAXAB-UHFFFAOYSA-N 1 0 228.299 1.426 10 30 BCEERO CN(C(=O)[C@H]1C[C@@H](O)C[NH2+]1)c1cccc(C#N)c1 ZINC000061980932 172335194 /nfs/dbraw/zinc/33/51/94/172335194.db2.gz YWRXEGAKRKJIOR-VXGBXAGGSA-N 1 0 245.282 0.244 10 30 BCEERO CN(C)C(=O)c1cncc(C#CC[NH3+])c1 ZINC000049629390 172391904 /nfs/dbraw/zinc/39/19/04/172391904.db2.gz JAJSZSAOAMIOMA-UHFFFAOYSA-N 1 0 203.245 0.094 10 30 BCEERO C[NH+](C)CCCOc1nccnc1C#N ZINC000054380289 172445699 /nfs/dbraw/zinc/44/56/99/172445699.db2.gz FQVGDGRYNBKOHP-UHFFFAOYSA-N 1 0 206.249 0.679 10 30 BCEERO C[NH+](C)C[C@H]1CCCN1C[C@](C)(N)C#N ZINC000061652744 172495251 /nfs/dbraw/zinc/49/52/51/172495251.db2.gz BOONGIZBQSLJLE-GHMZBOCLSA-N 1 0 210.325 0.253 10 30 BCEERO CN(c1ccc(C#N)nc1)[C@H]1CC[NH2+]C1 ZINC000122674619 172946434 /nfs/dbraw/zinc/94/64/34/172946434.db2.gz NOIBBQCBWCALFM-NSHDSACASA-N 1 0 202.261 0.751 10 30 BCEERO C[NH+]1CCN(Cc2ccccc2C#CCO)CC1 ZINC000049615796 173087924 /nfs/dbraw/zinc/08/79/24/173087924.db2.gz QJIKVNSKCZFQJB-UHFFFAOYSA-N 1 0 244.338 0.778 10 30 BCEERO C[N@@H+]1CC[C@H](NCc2cccnc2C#N)C1 ZINC000061658119 173153109 /nfs/dbraw/zinc/15/31/09/173153109.db2.gz WBAUQGXQVYHJLO-NSHDSACASA-N 1 0 216.288 0.747 10 30 BCEERO CNC(=O)[C@H](C)[NH2+]Cc1cccc(OCC#N)c1 ZINC000042561706 173303320 /nfs/dbraw/zinc/30/33/20/173303320.db2.gz DMNGEHCGDQFUME-JTQLQIEISA-N 1 0 247.298 0.813 10 30 BCEERO C[NH2+]C[C@@H](O)CN(CCC#N)Cc1cccnc1 ZINC000019864121 173364564 /nfs/dbraw/zinc/36/45/64/173364564.db2.gz OWFBXXONGGVHEI-CYBMUJFWSA-N 1 0 248.330 0.378 10 30 BCEERO COC(=O)c1cc(C#N)nc(CC[NH3+])c1 ZINC000095767644 173849807 /nfs/dbraw/zinc/84/98/07/173849807.db2.gz MJYCUPLPBWUMKA-UHFFFAOYSA-N 1 0 205.217 0.241 10 30 BCEERO COCCNC(=[NH2+])[C@H]1COc2ccccc2O1 ZINC000049926368 174083603 /nfs/dbraw/zinc/08/36/03/174083603.db2.gz AGGJFIIPYWQJRF-LLVKDONJSA-N 1 0 236.271 0.830 10 30 BCEERO COCCC[NH+]1CCN([C@@H](C)C#N)CC1 ZINC000049815030 174231142 /nfs/dbraw/zinc/23/11/42/174231142.db2.gz FPKJHBULJSGACJ-NSHDSACASA-N 1 0 211.309 0.553 10 30 BCEERO COCCNC(=[NH+]N)[C@@H]1COc2ccccc2C1 ZINC000104114546 174304217 /nfs/dbraw/zinc/30/42/17/174304217.db2.gz NVKBNQBTRWASBV-NSHDSACASA-N 1 0 249.314 0.746 10 30 BCEERO COc1cc2c(cc1C=NNC(N)=[NH2+])O[C@@H](C)C2 ZINC000023085796 175020102 /nfs/dbraw/zinc/02/01/02/175020102.db2.gz UQZZNNWGUZJGGQ-CKLBDGOISA-N 1 0 248.286 0.836 10 30 BCEERO COc1cc2c(cc1C=NNC(N)=[NH2+])O[C@H](C)C2 ZINC000023085794 175020595 /nfs/dbraw/zinc/02/05/95/175020595.db2.gz UQZZNNWGUZJGGQ-LHGJSEJASA-N 1 0 248.286 0.836 10 30 BCEERO COc1ccc(C=NNC(N)=[NH2+])c(OC)c1 ZINC000036490004 175050098 /nfs/dbraw/zinc/05/00/98/175050098.db2.gz ZKSKAADKXARYJR-MLPAPPSSSA-N 1 0 222.248 0.521 10 30 BCEERO COc1ccc(C(N)=O)cc1C#CC[NH3+] ZINC000038074497 175069676 /nfs/dbraw/zinc/06/96/76/175069676.db2.gz JREZMCFBIJSQGJ-UHFFFAOYSA-N 1 0 204.229 0.104 10 30 BCEERO COc1cccc(CCN/C(N)=[NH+]/O)c1 ZINC000096908103 175251253 /nfs/dbraw/zinc/25/12/53/175251253.db2.gz NFBZBYAPUMIFJW-UHFFFAOYSA-N 1 0 209.249 0.531 10 30 BCEERO C[C@H]1CC(=O)N(c2ccccc2C#CC[NH3+])C1=O ZINC000103104696 177062245 /nfs/dbraw/zinc/06/22/45/177062245.db2.gz KQLZUSFEANTOKZ-JTQLQIEISA-N 1 0 242.278 0.896 10 30 BCEERO C[C@H]1CCC[C@@H]([NH2+]CC(=O)NCC#N)C1 ZINC000037255585 177123272 /nfs/dbraw/zinc/12/32/72/177123272.db2.gz YIYSFTFQRJWDAU-VHSXEESVSA-N 1 0 209.293 0.794 10 30 BCEERO C[C@H]1CCN(CC#CC[NH+]2CCCC2)C1=O ZINC000013726876 177157881 /nfs/dbraw/zinc/15/78/81/177157881.db2.gz RBHAGHKWJLVUQN-LBPRGKRZSA-N 1 0 220.316 0.954 10 30 BCEERO Cc1cc(N(C)C2C[NH2+]C2)cc(C#N)n1 ZINC000308245253 229422530 /nfs/dbraw/zinc/42/25/30/229422530.db2.gz QTBKUPGBJNCDST-UHFFFAOYSA-N 1 0 202.261 0.670 10 30 BCEERO C=CCOCCNC(=O)[C@H]1CCC[NH2+]C1 ZINC000308810095 487689911 /nfs/dbraw/zinc/68/99/11/487689911.db2.gz PVMWUZHEVNTPRK-JTQLQIEISA-N 1 0 212.293 0.305 10 30 BCEERO C[C@@H](CC#N)N1CC[NH+](CC(C)(C)O)CC1 ZINC000070557893 325015747 /nfs/dbraw/zinc/01/57/47/325015747.db2.gz MMXMXOCAHGQXNS-NSHDSACASA-N 1 0 225.336 0.677 10 30 BCEERO C=CCOCCNC(=O)[C@@H]1C[NH2+]C[C@H]1C ZINC000308833117 490092846 /nfs/dbraw/zinc/09/28/46/490092846.db2.gz UXSOQKAMFYKGOU-NXEZZACHSA-N 1 0 212.293 0.161 10 30 BCEERO N#C[C@H]1CCCC[C@H]1[NH2+]CC1(CO)COC1 ZINC000595698868 490164976 /nfs/dbraw/zinc/16/49/76/490164976.db2.gz KRRFLDBHGIYRDS-GHMZBOCLSA-N 1 0 224.304 0.667 10 30 BCEERO C=CCC[C@H](O)C[NH2+][C@@H]1CCC(=O)N[C@H]1C ZINC000282253558 534806493 /nfs/dbraw/zinc/80/64/93/534806493.db2.gz GSFUSPCLPXDFIO-GARJFASQSA-N 1 0 226.320 0.570 10 30 BCEERO C=CCNC(=[NH2+])NCCN1CC=C(C)CC1 ZINC000262338078 534845061 /nfs/dbraw/zinc/84/50/61/534845061.db2.gz WMGGUKZJAGCMAV-UHFFFAOYSA-N 1 0 222.336 0.729 10 30 BCEERO CC[N@@H+]1CC[C@H](Nc2cncc(C#N)n2)C1 ZINC000401436971 527892563 /nfs/dbraw/zinc/89/25/63/527892563.db2.gz XCYRTIMFKOLXQP-VIFPVBQESA-N 1 0 217.276 0.854 10 30 BCEERO COC[C@@H](C)NC(=[NH2+])N[C@H]1C[C@@H]1C(F)F ZINC000263145944 536521849 /nfs/dbraw/zinc/52/18/49/536521849.db2.gz KNQAQDJOVSTTGM-VQVTYTSYSA-N 1 0 221.251 0.579 10 30 BCEERO C[NH2+][C@H](C)CNc1nnc(C)c(C)c1C#N ZINC000261586009 536404924 /nfs/dbraw/zinc/40/49/24/536404924.db2.gz QVKLMPCCUCSYEF-SSDOTTSWSA-N 1 0 219.292 0.985 10 30 BCEERO COc1cccc2c1N(O)C(=O)[C@@H]([NH3+])C2 ZINC000084655517 536959740 /nfs/dbraw/zinc/95/97/40/536959740.db2.gz NPUNCEBASKWUPN-ZETCQYMHSA-N 1 0 208.217 0.301 10 30 BCEERO COc1ncccc1CCNC1=[NH+]CCN1C ZINC000262303150 537156627 /nfs/dbraw/zinc/15/66/27/537156627.db2.gz OCZDCJRAEYLBPE-UHFFFAOYSA-N 1 0 234.303 0.524 10 30 BCEERO C[C@@H](C#N)OCCN1CC[C@H]([NH+](C)C)C1 ZINC000308828207 631676392 /nfs/dbraw/zinc/67/63/92/631676392.db2.gz SBGUXYBHPDQTKR-QWRGUYRKSA-N 1 0 211.309 0.551 10 30 BCEERO C#C[C@@H](C)[NH2+]Cc1c(C)nn(C)c1N(C)C ZINC000309833647 633818706 /nfs/dbraw/zinc/81/87/06/633818706.db2.gz ZIQKKBXUYPCAIZ-SECBINFHSA-N 1 0 220.320 0.906 10 30 BCEERO C[C@@H]([NH2+]CC(=O)NCCC#N)[C@@H]1CCCO1 ZINC000035735860 634079267 /nfs/dbraw/zinc/07/92/67/634079267.db2.gz BOSRYJQOMVWFNN-ZJUUUORDSA-N 1 0 225.292 0.173 10 30 BCEERO C[NH2+][C@H](C)CNc1ncc([N+](=O)[O-])cc1C#N ZINC000261551896 635498932 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717098594 /nfs/dbraw/zinc/09/85/94/717098594.db2.gz FWUPLQAHLKYZNL-JTQLQIEISA-N 1 0 214.285 0.581 10 30 BCEERO N#CCNC(=O)[C@@H](C[NH3+])c1ccccc1 ZINC000061612737 187322319 /nfs/dbraw/zinc/32/23/19/187322319.db2.gz TZNIQXCDTNLGSS-JTQLQIEISA-N 1 0 203.245 0.369 10 30 BCEERO Cc1cc(C)c(C#N)c(N2CCO[C@@H](C[NH3+])C2)n1 ZINC000159433260 136214227 /nfs/dbraw/zinc/21/42/27/136214227.db2.gz YMGHIGRHNJIMFG-NSHDSACASA-N 1 0 246.314 0.734 10 30 BCEERO N#Cc1ccccc1[C@H]1C[NH2+]CCN1CCO ZINC000616635510 398208241 /nfs/dbraw/zinc/20/82/41/398208241.db2.gz ANVPQISGMYGIED-CYBMUJFWSA-N 1 0 231.299 0.497 10 30 BCEERO Cc1cc(C#N)nc(N(C)CCC[NH3+])n1 ZINC000231944129 342763040 /nfs/dbraw/zinc/76/30/40/342763040.db2.gz CEZJSWHVQTWCCY-UHFFFAOYSA-N 1 0 205.265 0.442 10 30 BCEERO COC[C@@H](C)[NH2+][C@@H](C)C(=O)N(C)CCC#N ZINC000309678834 342784901 /nfs/dbraw/zinc/78/49/01/342784901.db2.gz YXHFXXMIVWSJKM-ZJUUUORDSA-N 1 0 227.308 0.371 10 30 BCEERO C=CCN(CC=C)C(=O)C[NH2+][C@@H](C)COC ZINC000381460291 539000962 /nfs/dbraw/zinc/00/09/62/539000962.db2.gz KXACJMBPLFERBR-NSHDSACASA-N 1 0 226.320 0.812 10 30 BCEERO CCO[C@@H]1C[C@@H](N/C(N)=[NH+]/O)C1(C)C ZINC000233779640 342881905 /nfs/dbraw/zinc/88/19/05/342881905.db2.gz FNCRNKQADUGSSO-RNFRBKRXSA-N 1 0 201.270 0.484 10 30 BCEERO CC[N@H+](CCO)CCNc1ccc(C#N)cn1 ZINC000274413079 398312328 /nfs/dbraw/zinc/31/23/28/398312328.db2.gz OVGRLJGZKYSSPE-UHFFFAOYSA-N 1 0 234.303 0.679 10 30 BCEERO N#CCCNC(=O)c1ccc(C[NH3+])cc1 ZINC000036667434 187249361 /nfs/dbraw/zinc/24/93/61/187249361.db2.gz QLTKREHCRPCEGO-UHFFFAOYSA-N 1 0 203.245 0.789 10 30 BCEERO CC(C)[C@@]1([NH3+])C[C@@H]2SC[C@@H](C#N)N2C1=O ZINC000035898739 187250067 /nfs/dbraw/zinc/25/00/67/187250067.db2.gz PHHPHCXYJVYFHJ-WEDXCCLWSA-N 1 0 225.317 0.537 10 30 BCEERO N#CCNC(=O)C[NH2+]Cc1ccc(C#N)cc1 ZINC000037749202 187260468 /nfs/dbraw/zinc/26/04/68/187260468.db2.gz XHZNPYFLUSQYNJ-UHFFFAOYSA-N 1 0 228.255 0.288 10 30 BCEERO C[C@H](CN1CCOCC1)[NH2+][C@@H]1CCC[C@@H]1C#N ZINC000054826805 136372925 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MIWSXMPSLHONFN-UHFFFAOYSA-N 1 0 212.293 0.386 10 30 BCEERO C=CCOCCNC(=O)[C@]12CCC[C@H]1C[NH2+]C2 ZINC000634771677 344287035 /nfs/dbraw/zinc/28/70/35/344287035.db2.gz FDTIOIYLLNOUNR-AAEUAGOBSA-N 1 0 238.331 0.695 10 30 BCEERO C[C@@H]1[NH2+]CC[C@H]1Nc1ccnc(C#N)c1 ZINC000600957857 344421364 /nfs/dbraw/zinc/42/13/64/344421364.db2.gz VRSWPKKKYPYOEC-GZMMTYOYSA-N 1 0 202.261 0.537 10 30 BCEERO N#Cc1ccc(N2C[C@H](C[NH3+])OC2=O)cc1 ZINC000084483786 344434737 /nfs/dbraw/zinc/43/47/37/344434737.db2.gz XDKVKCCIMYQZJX-JTQLQIEISA-N 1 0 217.228 0.842 10 30 BCEERO N#C[C@H]1CCCC[C@H]1[NH2+]CCn1cncn1 ZINC000381124033 344478228 /nfs/dbraw/zinc/47/82/28/344478228.db2.gz FUQLRCOAZNKMRK-GHMZBOCLSA-N 1 0 219.292 0.950 10 30 BCEERO CC[N@@H+]1CCC[C@H](NC(=O)[C@@H](C)C#N)C1 ZINC000044825291 344551162 /nfs/dbraw/zinc/55/11/62/344551162.db2.gz ROBFZSWRPWBTHW-UWVGGRQHSA-N 1 0 209.293 0.747 10 30 BCEERO C[C@@H](S)C(=O)NC[C@@H]1CCC[N@H+](C)C1 ZINC000235278455 344870915 /nfs/dbraw/zinc/87/09/15/344870915.db2.gz YOBSWOHIQXYFTP-BDAKNGLRSA-N 1 0 216.350 0.763 10 30 BCEERO CC(=O)N1CCC([NH2+]C[C@@H](C)C#N)CC1 ZINC000048484502 187294102 /nfs/dbraw/zinc/29/41/02/187294102.db2.gz CKYBXZMYDGAIHF-VIFPVBQESA-N 1 0 209.293 0.747 10 30 BCEERO C[C@H](S)C(=O)NC1CC[NH+](C)CC1 ZINC000235552840 344938083 /nfs/dbraw/zinc/93/80/83/344938083.db2.gz SFCRELOULSDCRF-ZETCQYMHSA-N 1 0 202.323 0.515 10 30 BCEERO C[C@H](S)C(=O)N[C@H]1CCC[N@H+](C)C1 ZINC000235562162 344943651 /nfs/dbraw/zinc/94/36/51/344943651.db2.gz DREXEQBGDOBCQT-YUMQZZPRSA-N 1 0 202.323 0.515 10 30 BCEERO CC#CCCN1CCO[C@H](C[NH+](C)C)C1 ZINC000155563434 345084373 /nfs/dbraw/zinc/08/43/73/345084373.db2.gz UYRQMAKJCSGVFN-GFCCVEGCSA-N 1 0 210.321 0.662 10 30 BCEERO O=C1C=CC2C(=C1)O[C@H]1CC(=O)C=C[C@H]1[N+]2=O ZINC000106387171 345337424 /nfs/dbraw/zinc/33/74/24/345337424.db2.gz LLRYFYIDXFZMBA-KOLCDFICSA-N 1 0 231.207 0.740 10 30 BCEERO N#Cc1nccnc1N1CCC(CC[NH3+])CC1 ZINC000070188712 345464707 /nfs/dbraw/zinc/46/47/07/345464707.db2.gz DADPYZHMJUNIIK-UHFFFAOYSA-N 1 0 231.303 0.913 10 30 BCEERO N#Cc1cc(N2CC[C@@H]3C[NH2+]C[C@@H]32)ccn1 ZINC000213090331 345740226 /nfs/dbraw/zinc/74/02/26/345740226.db2.gz XFFFTKATKLGXSN-SKDRFNHKSA-N 1 0 214.272 0.751 10 30 BCEERO C#CCNC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1 ZINC000019516737 187313873 /nfs/dbraw/zinc/31/38/73/187313873.db2.gz BWVGLAMITFDCIA-GARJFASQSA-N 1 0 206.289 0.657 10 30 BCEERO Cc1ccnc(NC[C@H]2COCC[NH2+]2)c1C#N ZINC000235937760 346172225 /nfs/dbraw/zinc/17/22/25/346172225.db2.gz ABDMUZUGVXKYSV-JTQLQIEISA-N 1 0 232.287 0.662 10 30 BCEERO Cc1nnc(NC[C@H]2COCC[NH2+]2)c(C#N)c1C ZINC000235951095 346174916 /nfs/dbraw/zinc/17/49/16/346174916.db2.gz YMZYDYDBJRGLFT-JTQLQIEISA-N 1 0 247.302 0.365 10 30 BCEERO N#Cc1cccc(NC[C@H]2COCC[NH2+]2)n1 ZINC000236190864 346206019 /nfs/dbraw/zinc/20/60/19/346206019.db2.gz MGOUDNJNQFSGRS-JTQLQIEISA-N 1 0 218.260 0.354 10 30 BCEERO Cn1nnc(Br)c1C#CC(C)(C)[NH3+] ZINC000236101668 346196015 /nfs/dbraw/zinc/19/60/15/346196015.db2.gz YRWQDCZENLCNPO-UHFFFAOYSA-N 1 0 243.108 0.666 10 30 BCEERO C#CCOc1nc[nH+]c(NN)c1Br ZINC000236272668 346217200 /nfs/dbraw/zinc/21/72/00/346217200.db2.gz NVUHTRIDKDDKAX-UHFFFAOYSA-N 1 0 243.064 0.537 10 30 BCEERO CNC(N[C@H](C)c1ncc(C)s1)=[NH+]N ZINC000164771900 346625018 /nfs/dbraw/zinc/62/50/18/346625018.db2.gz CMHMPQAGNVJULG-ZCFIWIBFSA-N 1 0 213.310 0.551 10 30 BCEERO C[C@H]1CN(c2cncc(C#N)n2)C[C@H]1[NH3+] ZINC000401454101 346718433 /nfs/dbraw/zinc/71/84/33/346718433.db2.gz MNDQFHZAZPEPGX-IONNQARKSA-N 1 0 203.249 0.132 10 30 BCEERO C[C@@H]1CC[NH2+]C[C@@H]1Nc1cncc(C#N)n1 ZINC000401462792 346722782 /nfs/dbraw/zinc/72/27/82/346722782.db2.gz IBEWPPRFKDPAFO-SCZZXKLOSA-N 1 0 217.276 0.758 10 30 BCEERO CCc1nc(C#N)cc(NC[C@H](C)[NH2+]C)n1 ZINC000308243215 346765120 /nfs/dbraw/zinc/76/51/20/346765120.db2.gz PPKBWHNWIRSFIO-QMMMGPOBSA-N 1 0 219.292 0.930 10 30 BCEERO N#Cc1cncc(N[C@@H]2CC[C@H](C[NH3+])C2)n1 ZINC000401485250 346736169 /nfs/dbraw/zinc/73/61/69/346736169.db2.gz UHHBVNKNUBTIOE-DTWKUNHWSA-N 1 0 217.276 0.888 10 30 BCEERO C[NH2+]C[C@H]1CCCN1c1cncc(C#N)n1 ZINC000401531528 346783629 /nfs/dbraw/zinc/78/36/29/346783629.db2.gz WKPGKKMCARUCOR-SNVBAGLBSA-N 1 0 217.276 0.536 10 30 BCEERO C[C@@H]1CCN(c2cc(C#N)ncn2)C[C@H]1C[NH3+] ZINC000310320443 347263175 /nfs/dbraw/zinc/26/31/75/347263175.db2.gz WOLGYESPSPGFJD-NXEZZACHSA-N 1 0 231.303 0.769 10 30 BCEERO C#CC[C@H]([NH2+]C)[C@@H]1CCS(=O)(=O)C1 ZINC000150085085 347602376 /nfs/dbraw/zinc/60/23/76/347602376.db2.gz FNUVLFLNGGQGBH-BDAKNGLRSA-N 1 0 201.291 0.032 10 30 BCEERO C[C@H](CCC#N)[N@H+](C)C[C@H]1CN(C)CCO1 ZINC000591013471 347606269 /nfs/dbraw/zinc/60/62/69/347606269.db2.gz DKCHQMQHGXSCKK-VXGBXAGGSA-N 1 0 225.336 0.941 10 30 BCEERO Cc1cc(C#N)nc(N(C)CC(C)(C)[NH3+])n1 ZINC000594692286 348100418 /nfs/dbraw/zinc/10/04/18/348100418.db2.gz UMUPHDQSTHTHHS-UHFFFAOYSA-N 1 0 219.292 0.830 10 30 BCEERO N#Cc1ccc(C[NH2+][C@@H]2CCNC2=O)s1 ZINC000594962814 348152323 /nfs/dbraw/zinc/15/23/23/348152323.db2.gz 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373554945 /nfs/dbraw/zinc/55/49/45/373554945.db2.gz PFPNCJFXWMLKBB-VIFPVBQESA-N 1 0 201.291 0.177 10 30 BCEERO CC#CCN1CC[NH+](C[C@H](O)CC)CC1 ZINC000174084332 206005702 /nfs/dbraw/zinc/00/57/02/206005702.db2.gz YUUBJCYDZDAGDE-GFCCVEGCSA-N 1 0 210.321 0.398 10 30 BCEERO OCC#Cc1cc(F)ccc1C[N@@H+]1CC[C@H](O)C1 ZINC000061711513 183031801 /nfs/dbraw/zinc/03/18/01/183031801.db2.gz MVKBKKCCDZXWDU-AWEZNQCLSA-N 1 0 249.285 0.736 10 30 BCEERO CCCNC(=O)Nc1cccc(C#CC[NH3+])n1 ZINC000037552864 169240073 /nfs/dbraw/zinc/24/00/73/169240073.db2.gz OHIICJZKDXCGQE-UHFFFAOYSA-N 1 0 232.287 0.923 10 30 BCEERO CCCN[C@@H](C#N)CN(C)CC[NH+]1CCCC1 ZINC000063053071 169273904 /nfs/dbraw/zinc/27/39/04/169273904.db2.gz CXGDOJHLCKKUJO-ZDUSSCGKSA-N 1 0 238.379 0.906 10 30 BCEERO C=CCNC(=O)[C@@H](C)[N@@H+]1CC[C@@H](CCO)C1 ZINC000227569989 134383140 /nfs/dbraw/zinc/38/31/40/134383140.db2.gz RVGAIPDXPAVUAA-MNOVXSKESA-N 1 0 226.320 0.381 10 30 BCEERO C=CC[C@H](C)NC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643707446 384137290 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166206184 /nfs/dbraw/zinc/20/61/84/166206184.db2.gz HBOFWCKGYPYDPQ-ZDUSSCGKSA-N 1 0 246.310 0.705 10 30 BCEERO C#CC[C@H]([NH3+])C(=O)NCCCOC(C)C ZINC000083347026 166206385 /nfs/dbraw/zinc/20/63/85/166206385.db2.gz KXVPCKRQGCZXMI-JTQLQIEISA-N 1 0 212.293 0.268 10 30 BCEERO C=CCN(C(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C1CCCC1 ZINC000037817677 166311066 /nfs/dbraw/zinc/31/10/66/166311066.db2.gz WNRPEMNGLVBOFH-NEPJUHHUSA-N 1 0 238.331 0.666 10 30 BCEERO C=CCN(C(=O)[C@@H]1C[C@H](O)C[NH2+]1)C1CCCC1 ZINC000037817675 166311289 /nfs/dbraw/zinc/31/12/89/166311289.db2.gz WNRPEMNGLVBOFH-RYUDHWBXSA-N 1 0 238.331 0.666 10 30 BCEERO C=CCN(C)C(=O)CCCN1CC[NH2+]CC1 ZINC000077339125 166315365 /nfs/dbraw/zinc/31/53/65/166315365.db2.gz IZNKKDKHRAAPGA-UHFFFAOYSA-N 1 0 225.336 0.316 10 30 BCEERO C=CC[N@H+](CCCC(=O)OC)CCC(=O)OC ZINC000022062549 166342023 /nfs/dbraw/zinc/34/20/23/166342023.db2.gz HBXPGHNYQPUZQS-UHFFFAOYSA-N 1 0 243.303 0.991 10 30 in-vitro BCEERO C=CCN1CCN(C(=O)[C@H]([NH3+])CC)CC1 ZINC000040490889 166355314 /nfs/dbraw/zinc/35/53/14/166355314.db2.gz DILIJYZHGKLIPR-SNVBAGLBSA-N 1 0 211.309 0.054 10 30 BCEERO C=CCNC(=O)CN1[C@@H]2CC[C@H]1CC([NH3+])C2 ZINC000040750339 166368870 /nfs/dbraw/zinc/36/88/70/166368870.db2.gz IEECFWZNCFGSLY-FGWVZKOKSA-N 1 0 223.320 0.243 10 30 BCEERO C=CCNC(=O)[C@@H](C)[NH2+][C@@H](C)Cn1ccnc1 ZINC000049235680 166381863 /nfs/dbraw/zinc/38/18/63/166381863.db2.gz BAVLHNHGCZFUKY-WDEREUQCSA-N 1 0 236.319 0.552 10 30 BCEERO C=CCNC(=O)[C@H](C)[NH2+]C[C@@H]1CCCN1CC ZINC000020317001 166388919 /nfs/dbraw/zinc/38/89/19/166388919.db2.gz XGRVHZAQDFGXIG-RYUDHWBXSA-N 1 0 239.363 0.751 10 30 BCEERO N#Cc1cc(NCCOCCC[NH3+])ncn1 ZINC000600955035 410845401 /nfs/dbraw/zinc/84/54/01/410845401.db2.gz IPFDWVRITVDKQM-UHFFFAOYSA-N 1 0 221.264 0.126 10 30 BCEERO CC(C)CNC(=O)c1cncc(C#CC[NH3+])c1 ZINC000049629250 167000006 /nfs/dbraw/zinc/00/00/06/167000006.db2.gz BVQPPKMBXNGKCZ-UHFFFAOYSA-N 1 0 231.299 0.778 10 30 BCEERO CC(C)N1CC[C@](C#N)(N2CC[NH2+]CC2)C1 ZINC000045659071 167028741 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/nfs/dbraw/zinc/30/28/89/173302889.db2.gz RZSJLANUIJWCDA-ZETCQYMHSA-N 1 0 223.301 0.844 10 30 BCEERO C[NH2+]CC[C@H](O)CN(C)c1ccccc1C#N ZINC000077366642 173359135 /nfs/dbraw/zinc/35/91/35/173359135.db2.gz ZPWJSOXSOCKCCK-LBPRGKRZSA-N 1 0 233.315 0.965 10 30 BCEERO C[NH2+]C[C@@H]1CCCCN1CC(=O)NCCC#N ZINC000063168532 173367146 /nfs/dbraw/zinc/36/71/46/173367146.db2.gz AQSBPFUQQNGGSX-NSHDSACASA-N 1 0 238.335 0.090 10 30 BCEERO C[NH2+]C[C@H]1CCN(Cc2cccnc2C#N)C1 ZINC000071147750 173381617 /nfs/dbraw/zinc/38/16/17/173381617.db2.gz QSAIIYVMZQLSDX-LLVKDONJSA-N 1 0 230.315 0.995 10 30 BCEERO COCCC[NH+]1CCN([C@H](C)C#N)CC1 ZINC000049815031 174231925 /nfs/dbraw/zinc/23/19/25/174231925.db2.gz FPKJHBULJSGACJ-LLVKDONJSA-N 1 0 211.309 0.553 10 30 BCEERO COCC[N@H+]([C@@H](C)COC)[C@@H](C)C/C(N)=N/O ZINC000042607827 174303013 /nfs/dbraw/zinc/30/30/13/174303013.db2.gz FOWOQOBDXHMIPZ-UWVGGRQHSA-N 1 0 247.339 0.495 10 30 BCEERO COCCNC(=[NH+]N)[C@H]1COc2ccccc2C1 ZINC000104114543 174303453 /nfs/dbraw/zinc/30/34/53/174303453.db2.gz NVKBNQBTRWASBV-LLVKDONJSA-N 1 0 249.314 0.746 10 30 BCEERO COCCNC(=O)C[N@H+](C)CCCCC#N ZINC000049900678 174320444 /nfs/dbraw/zinc/32/04/44/174320444.db2.gz PCUVDKZTEZIBEE-UHFFFAOYSA-N 1 0 227.308 0.375 10 30 BCEERO COc1cc(OC)c(C(N)=[NH+]N)cc1OC ZINC000042013660 175006647 /nfs/dbraw/zinc/00/66/47/175006647.db2.gz ZVXHWNSVCAVQIW-UHFFFAOYSA-N 1 0 225.248 0.291 10 30 BCEERO COc1ccc(CCN/C(N)=[NH+]/O)cc1 ZINC000052833507 175090230 /nfs/dbraw/zinc/09/02/30/175090230.db2.gz ZSJMVXLZBWDNNT-UHFFFAOYSA-N 1 0 209.249 0.531 10 30 BCEERO COc1ccccc1N1CCNC1=[NH+]N ZINC000028714426 175336018 /nfs/dbraw/zinc/33/60/18/175336018.db2.gz IANAHJIDKKQXTR-UHFFFAOYSA-N 1 0 206.249 0.335 10 30 BCEERO C[C@@H]1C[N@H+](CC[C@](C)(N)C#N)CCCO1 ZINC000061933052 176293939 /nfs/dbraw/zinc/29/39/39/176293939.db2.gz QAAZPUKWLULYTD-MNOVXSKESA-N 1 0 211.309 0.728 10 30 BCEERO C[C@@H]1CN(c2ccc(C#N)nn2)C[C@H]1[NH+](C)C ZINC000301972671 176319274 /nfs/dbraw/zinc/31/92/74/176319274.db2.gz UFZGQVBLTWIBQZ-MWLCHTKSSA-N 1 0 231.303 0.735 10 30 BCEERO C[C@H](C#N)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000049819500 176554764 /nfs/dbraw/zinc/55/47/64/176554764.db2.gz AUJNTXMPYXBTSZ-NEPJUHHUSA-N 1 0 223.320 0.695 10 30 BCEERO C[C@H](C[NH3+])C(=O)NCc1cccc(C#N)c1 ZINC000054340107 176656332 /nfs/dbraw/zinc/65/63/32/176656332.db2.gz IRUJFEBHKBXLOT-SECBINFHSA-N 1 0 217.272 0.769 10 30 BCEERO C[C@@H](C[N@H+]1C[C@@H](C)O[C@@H](C)C1)C(=O)NO ZINC000031572806 177257762 /nfs/dbraw/zinc/25/77/62/177257762.db2.gz WNZAWSVVFQZBIF-XHNCKOQMSA-N 1 0 216.281 0.237 10 30 BCEERO C[C@H]1C[C@H]1NC(=O)c1ccc(C#CC[NH3+])cn1 ZINC000061872728 177384869 /nfs/dbraw/zinc/38/48/69/177384869.db2.gz AZGLNWSIPZAMGT-JOYOIKCWSA-N 1 0 229.283 0.530 10 30 BCEERO C[C@H]1NC(=O)CC[C@H]1[NH2+]CCCCC#N ZINC000336772859 177394220 /nfs/dbraw/zinc/39/42/20/177394220.db2.gz YKPHLZBEOWYMIZ-NXEZZACHSA-N 1 0 209.293 0.937 10 30 BCEERO CCc1nn(CC[NH+](C)C)c(N)c1C#N ZINC000087503539 259085340 /nfs/dbraw/zinc/08/53/40/259085340.db2.gz VMJOBUSXCSHEOM-UHFFFAOYSA-N 1 0 207.281 0.461 10 30 BCEERO N#Cc1c(F)cccc1N1CCO[C@H](C[NH3+])C1 ZINC000165814841 487860101 /nfs/dbraw/zinc/86/01/01/487860101.db2.gz LWWXCCGWMUIBRZ-SECBINFHSA-N 1 0 235.262 0.861 10 30 BCEERO C[NH+](C)[C@@H]1CCN(c2ccnc(C#N)n2)C1 ZINC000309337068 323344056 /nfs/dbraw/zinc/34/40/56/323344056.db2.gz JYNSUUFDLCHGNX-SECBINFHSA-N 1 0 217.276 0.489 10 30 BCEERO C=CCOCCNC(=O)C1(C[NH3+])CCOCC1 ZINC000310200971 488071765 /nfs/dbraw/zinc/07/17/65/488071765.db2.gz BSEWYIWIXWVFEL-UHFFFAOYSA-N 1 0 242.319 0.061 10 30 BCEERO C=CCOCCNC(=O)[C@H]1CC[C@H]([NH3+])C1 ZINC000389392246 488093549 /nfs/dbraw/zinc/09/35/49/488093549.db2.gz WSEVJIAGLAPBNP-UWVGGRQHSA-N 1 0 212.293 0.433 10 30 BCEERO N#C[C@@H]1CCCC[C@H]1[NH2+]C[C@H]1CNC(=O)C1 ZINC000398320411 487555905 /nfs/dbraw/zinc/55/59/05/487555905.db2.gz ZHBLIHOUJHEVFX-GARJFASQSA-N 1 0 221.304 0.794 10 30 BCEERO C=CCOCCNC(=O)[C@H]([NH3+])CCC ZINC000308566751 488207614 /nfs/dbraw/zinc/20/76/14/488207614.db2.gz YTIVNOXNAPQEDX-SECBINFHSA-N 1 0 200.282 0.433 10 30 BCEERO CCCN1c2ccccc2C(=NNC(N)=[NH2+])C1=O ZINC000100675692 519865561 /nfs/dbraw/zinc/86/55/61/519865561.db2.gz PNIVCKJEMDGTSK-GDNBJRDFSA-N 1 0 245.286 0.630 10 30 BCEERO COc1ccc(C=NNC2=[NH+]CCN2)cc1 ZINC000219384392 523444372 /nfs/dbraw/zinc/44/43/72/523444372.db2.gz QMORGJMFJIJVME-RIYZIHGNSA-N 1 0 218.260 0.578 10 30 BCEERO C[NH2+][C@@H]1CCCN(c2nccnc2C#N)C1 ZINC000054378637 536366191 /nfs/dbraw/zinc/36/61/91/536366191.db2.gz KEBNJECXTLBPMN-SECBINFHSA-N 1 0 217.276 0.536 10 30 BCEERO C[NH2+][C@H](C)CNc1ncc(C#N)cc1[N+](=O)[O-] ZINC000261561655 536404794 /nfs/dbraw/zinc/40/47/94/536404794.db2.gz VMSGBVXMQVHXND-SSDOTTSWSA-N 1 0 235.247 0.881 10 30 BCEERO C=CCn1nnc(C[NH2+]C)c1-c1ccnn1C ZINC000725256831 538060137 /nfs/dbraw/zinc/06/01/37/538060137.db2.gz BDXUXBJQSKVBNX-UHFFFAOYSA-N 1 0 232.291 0.584 10 30 BCEERO CC(C)[C@H]([NH3+])C(=O)N1C[C@H]2C[C@H]2[C@H]1C#N ZINC000013560882 581094225 /nfs/dbraw/zinc/09/42/25/581094225.db2.gz IGRUXQWGUWXGOQ-KYXWUPHJSA-N 1 0 207.277 0.340 10 30 BCEERO COCC[NH2+]CCNc1cccc(C#N)n1 ZINC000215511386 591949172 /nfs/dbraw/zinc/94/91/72/591949172.db2.gz SBDBLAKLYOYWMR-UHFFFAOYSA-N 1 0 220.276 0.601 10 30 BCEERO N#Cc1nccnc1NC[C@H]1CC[C@@H]([NH3+])C1 ZINC000309382728 632997611 /nfs/dbraw/zinc/99/76/11/632997611.db2.gz GRLSJAHRSZFVPZ-DTWKUNHWSA-N 1 0 217.276 0.888 10 30 BCEERO CCN(c1cc(C#N)ncn1)[C@@H]1CC[NH2+]C1 ZINC000309428458 633058363 /nfs/dbraw/zinc/05/83/63/633058363.db2.gz LIVQCNLOMKWJIU-SNVBAGLBSA-N 1 0 217.276 0.536 10 30 BCEERO CN(CC[NH3+])c1ccc([N+](=O)[O-])cc1C#N ZINC000054419482 636636370 /nfs/dbraw/zinc/63/63/70/636636370.db2.gz ABOBBHDVRUZRAM-UHFFFAOYSA-N 1 0 220.232 0.861 10 30 BCEERO Cc1cc(C#N)nc(NC[C@H]2CCC[NH2+]2)n1 ZINC000231942347 641219550 /nfs/dbraw/zinc/21/95/50/641219550.db2.gz JQNIKDVYQBRZNJ-SECBINFHSA-N 1 0 217.276 0.821 10 30 BCEERO CN(CCC[NH3+])c1ncc(C#N)cc1[N+](=O)[O-] ZINC000234297762 642393565 /nfs/dbraw/zinc/39/35/65/642393565.db2.gz HEJWCALNKBOXCU-UHFFFAOYSA-N 1 0 235.247 0.646 10 30 BCEERO C[C@H](C#N)OCCN1CC[N@@H+]2CCC[C@@H]2C1 ZINC000304223190 644877132 /nfs/dbraw/zinc/87/71/32/644877132.db2.gz IEPUFYGDGBDSAE-VXGBXAGGSA-N 1 0 223.320 0.695 10 30 BCEERO C=CC[C@@H](C)[N@@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000715031053 712504848 /nfs/dbraw/zinc/50/48/48/712504848.db2.gz YSTUVITYCQPBQP-MWLCHTKSSA-N 1 0 212.293 0.263 10 30 BCEERO N#Cc1ccc(C[NH2+]C2CC(C(N)=O)C2)s1 ZINC000716768496 712572862 /nfs/dbraw/zinc/57/28/62/712572862.db2.gz BVQFLDKDGGXJBS-UHFFFAOYSA-N 1 0 235.312 0.973 10 30 BCEERO C[C@@H]1C[NH2+]C[C@H]1Nc1cnc(C#N)cn1 ZINC000721882891 710689116 /nfs/dbraw/zinc/68/91/16/710689116.db2.gz PFMQSWGPJCILAU-VXNVDRBHSA-N 1 0 203.249 0.368 10 30 BCEERO C[C@@H]1C[NH2+]C[C@H]1CNc1ccncc1C#N ZINC000723787025 710730960 /nfs/dbraw/zinc/73/09/60/710730960.db2.gz VJUPZSHKKMSKPF-KOLCDFICSA-N 1 0 216.288 0.643 10 30 BCEERO C[C@@H]1CN(c2cc(C#N)ncn2)C[C@H]1CC[NH3+] ZINC000723895143 711544212 /nfs/dbraw/zinc/54/42/12/711544212.db2.gz RTSNPKVEXKLQGZ-NXEZZACHSA-N 1 0 231.303 0.769 10 30 BCEERO CN(c1cc(C#N)ncn1)C1(C[NH3+])CCOCC1 ZINC000725001376 711642480 /nfs/dbraw/zinc/64/24/80/711642480.db2.gz GIQWRRHRRRBGGT-UHFFFAOYSA-N 1 0 247.302 0.292 10 30 BCEERO C[C@H]1NC(=O)CC[C@H]1[NH2+]Cc1cncc(C#N)c1 ZINC000721580941 711651641 /nfs/dbraw/zinc/65/16/41/711651641.db2.gz PKPYBSMFVSNABP-BXKDBHETSA-N 1 0 244.298 0.710 10 30 BCEERO C[C@@H]1C[NH2+]C[C@H]1Nc1cc(C#N)ncn1 ZINC000721879302 711693726 /nfs/dbraw/zinc/69/37/26/711693726.db2.gz DDWHEJCIQQPOMF-VXNVDRBHSA-N 1 0 203.249 0.368 10 30 BCEERO C[C@@H](C#N)OCC[N@H+](C)C[C@H]1CN(C)CCO1 ZINC000709380255 712220521 /nfs/dbraw/zinc/22/05/21/712220521.db2.gz PMBCEYCKOYWRLO-RYUDHWBXSA-N 1 0 241.335 0.177 10 30 BCEERO C=CC[C@H](C)[N@@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000715031056 712504497 /nfs/dbraw/zinc/50/44/97/712504497.db2.gz YSTUVITYCQPBQP-ONGXEEELSA-N 1 0 212.293 0.263 10 30 BCEERO N#Cc1ccc(C[NH2+]C2CC(C(N)=O)C2)o1 ZINC000716755858 712572516 /nfs/dbraw/zinc/57/25/16/712572516.db2.gz SSRCBRQOAJMOFW-UHFFFAOYSA-N 1 0 219.244 0.505 10 30 BCEERO C#CC[C@H](CO)[NH2+][C@@H]1CO[C@H](C2CC2)C1 ZINC000717731489 712668206 /nfs/dbraw/zinc/66/82/06/712668206.db2.gz CPZWNELGJOALFQ-WOPDTQHZSA-N 1 0 209.289 0.528 10 30 BCEERO C#CC[C@H](CO)[NH2+]Cc1c(C)nn(C)c1OC ZINC000717758505 712673752 /nfs/dbraw/zinc/67/37/52/712673752.db2.gz ACROUJMXQQDRMJ-SNVBAGLBSA-N 1 0 237.303 0.211 10 30 BCEERO CC1(C)CN(c2ccc(C#N)nn2)C[C@@H]1[NH3+] ZINC000720754473 712863582 /nfs/dbraw/zinc/86/35/82/712863582.db2.gz CXLAQSYZTAXRGM-VIFPVBQESA-N 1 0 217.276 0.522 10 30 BCEERO C=C(C)C(=O)OCC[N+](C)(C)C[C@@H](C)O ZINC000006036783 717103803 /nfs/dbraw/zinc/10/38/03/717103803.db2.gz ZNGFKTWWOCWXNB-SNVBAGLBSA-N 1 0 216.301 0.563 10 30 BCEERO CCCCNC(=O)C[N+]12CCN(CC1)CC2 ZINC000007612959 717105534 /nfs/dbraw/zinc/10/55/34/717105534.db2.gz BDOHYYJTSCYUEJ-UHFFFAOYSA-O 1 0 226.344 0.049 10 30 BCEERO CCCCNC(=O)[C@H](C)[N+]12CCN(CC1)CC2 ZINC000029228499 717117692 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181170525 /nfs/dbraw/zinc/17/05/25/181170525.db2.gz PECZBEYKSWYJFX-UHFFFAOYSA-N 1 0 216.288 0.749 10 30 BCEERO N#Cc1ncccc1Cn1ccnc1CC[NH3+] ZINC000062802706 181170795 /nfs/dbraw/zinc/17/07/95/181170795.db2.gz NMNWFYSEDHTINH-UHFFFAOYSA-N 1 0 227.271 0.699 10 30 BCEERO N#Cc1nccnc1OC[C@@H]1CCC[NH2+]1 ZINC000054378948 181175158 /nfs/dbraw/zinc/17/51/58/181175158.db2.gz HSCDXSBXZFHLPK-QMMMGPOBSA-N 1 0 204.233 0.479 10 30 BCEERO Cc1nnc(NC[C@@H](C)[NH3+])c(C#N)c1C ZINC000087615599 355491621 /nfs/dbraw/zinc/49/16/21/355491621.db2.gz FYPZCOXPBRTIGR-ZCFIWIBFSA-N 1 0 205.265 0.724 10 30 BCEERO Cc1cc(C)c(C#N)c(NC[C@@H]2C[NH2+]C[C@@H]2O)n1 ZINC000420259108 192189200 /nfs/dbraw/zinc/18/92/00/192189200.db2.gz YKEKVANKQHFDSO-JQWIXIFHSA-N 1 0 246.314 0.562 10 30 BCEERO C[NH+](C)[C@@H]1CCN(CCOCCC#N)C1 ZINC000385185371 356929328 /nfs/dbraw/zinc/92/93/28/356929328.db2.gz DJHHIJSXBKEWTB-LLVKDONJSA-N 1 0 211.309 0.553 10 30 BCEERO N#Cc1ccc(NCCCN2CC[NH2+]CC2)cn1 ZINC000129875128 357008837 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135179256 /nfs/dbraw/zinc/17/92/56/135179256.db2.gz FEEYVBCNTSYLGR-KOLCDFICSA-N 1 0 231.303 0.912 10 30 BCEERO C[C@H]1CCN(c2cnc(C#N)cn2)[C@H](C[NH3+])C1 ZINC000261540162 135179563 /nfs/dbraw/zinc/17/95/63/135179563.db2.gz FEEYVBCNTSYLGR-ONGXEEELSA-N 1 0 231.303 0.912 10 30 BCEERO N#Cc1cnc(N[C@H]2CCC[C@@H]2C[NH3+])cn1 ZINC000084212742 135192332 /nfs/dbraw/zinc/19/23/32/135192332.db2.gz ZUNSJIDHDSPGLP-SCZZXKLOSA-N 1 0 217.276 0.888 10 30 BCEERO N#Cc1ncccc1N1CC[C@H]2C[NH2+]C[C@H]2C1 ZINC000261555802 135196404 /nfs/dbraw/zinc/19/64/04/135196404.db2.gz QAGOPNVQWMBFTA-QWRGUYRKSA-N 1 0 228.299 0.999 10 30 BCEERO C[C@@H]1CCN(c2nccnc2C#N)C[C@@H]1C[NH3+] ZINC000163990392 135209719 /nfs/dbraw/zinc/20/97/19/135209719.db2.gz HMXIPWINUNKZCR-ZJUUUORDSA-N 1 0 231.303 0.769 10 30 BCEERO COCC[NH2+]CCNc1ccc(C#N)c(C)n1 ZINC000261547652 135241234 /nfs/dbraw/zinc/24/12/34/135241234.db2.gz IJIAWGNGERZYOS-UHFFFAOYSA-N 1 0 234.303 0.910 10 30 BCEERO C=CCOCC(=O)N1CC[C@H](C)C[C@H]1C[NH3+] ZINC000261857182 135258153 /nfs/dbraw/zinc/25/81/53/135258153.db2.gz RCDDOPWTWUOTRY-QWRGUYRKSA-N 1 0 226.320 0.775 10 30 BCEERO CNC(NCc1cc(C)nc(C)n1)=[NH+]C ZINC000261871547 135259317 /nfs/dbraw/zinc/25/93/17/135259317.db2.gz OUYDSFPBACQGQJ-UHFFFAOYSA-N 1 0 207.281 0.388 10 30 BCEERO C[NH+]=C(NCc1nnc2ccccn21)NC1CC1 ZINC000262094930 135278404 /nfs/dbraw/zinc/27/84/04/135278404.db2.gz HSPVLLJLSLJDPW-UHFFFAOYSA-N 1 0 244.302 0.557 10 30 BCEERO CN(C(=[NH2+])NC[C@@H]1CCC[C@@H]1O)C1CC1 ZINC000262221325 135285356 /nfs/dbraw/zinc/28/53/56/135285356.db2.gz KMZULMYABYQQJL-WPRPVWTQSA-N 1 0 211.309 0.556 10 30 BCEERO CC[C@H](C)NC(=[NH2+])NCc1cnc(C)[nH]c1=O ZINC000262221205 135285370 /nfs/dbraw/zinc/28/53/70/135285370.db2.gz KKHPSFSFVLDINI-ZETCQYMHSA-N 1 0 237.307 0.693 10 30 BCEERO C=CCNC(=[NH2+])NCc1cnc(C)[nH]c1=O ZINC000262250428 135288391 /nfs/dbraw/zinc/28/83/91/135288391.db2.gz PJBJGAPBTLVGNM-UHFFFAOYSA-N 1 0 221.264 0.081 10 30 BCEERO [NH2+]=C(NCC1(C(F)F)CC1)N1CCOCC1 ZINC000262431067 135296743 /nfs/dbraw/zinc/29/67/43/135296743.db2.gz FAVPGWYXGRIDJN-UHFFFAOYSA-N 1 0 233.262 0.679 10 30 BCEERO [NH2+]=C(NC[C@@H]1CCCO1)NC[C@@H]1CCC[C@@H]1O ZINC000262647929 135311233 /nfs/dbraw/zinc/31/12/33/135311233.db2.gz IZAPINOBSQQCJF-DCAQKATOSA-N 1 0 241.335 0.231 10 30 BCEERO Cc1cc(CCNC2=[NH+]C[C@@H](C)N2)on1 ZINC000262648041 135311369 /nfs/dbraw/zinc/31/13/69/135311369.db2.gz JQWXIIPDRGISID-MRVPVSSYSA-N 1 0 208.265 0.463 10 30 BCEERO C[NH+]=C(NCCn1ccnc1)N[C@@H]1C[C@H]1C ZINC000262685512 135313498 /nfs/dbraw/zinc/31/34/98/135313498.db2.gz AJMQWULEUVICLT-NXEZZACHSA-N 1 0 221.308 0.457 10 30 BCEERO CN(C(=[NH2+])NC[C@@H]1CCCC(=O)N1)C1CC1 ZINC000262752915 135316311 /nfs/dbraw/zinc/31/63/11/135316311.db2.gz KDCAKTHIMLTIIJ-QMMMGPOBSA-N 1 0 224.308 0.064 10 30 BCEERO C[NH+]=C(NCC1CCC1)NCC1(O)CCC1 ZINC000262771620 135317529 /nfs/dbraw/zinc/31/75/29/135317529.db2.gz HTKPTFBPMFTDMM-UHFFFAOYSA-N 1 0 225.336 0.867 10 30 BCEERO C[NH+]=C(N[C@@H]1C[C@H]1C)N[C@@H]1CCN(C2CC2)C1 ZINC000262828951 135321254 /nfs/dbraw/zinc/32/12/54/135321254.db2.gz UPPHXAJTTIIDHO-CKYFFXLPSA-N 1 0 236.363 0.797 10 30 BCEERO C[NH+]=C(NCC1CCC1)NC[C@@H]1COCCO1 ZINC000262874381 135322308 /nfs/dbraw/zinc/32/23/08/135322308.db2.gz DJTSEDQUKVOZKM-LLVKDONJSA-N 1 0 241.335 0.367 10 30 BCEERO COc1ccnc(CNC(=[NH2+])N2CCC2)n1 ZINC000263069284 135330350 /nfs/dbraw/zinc/33/03/50/135330350.db2.gz OVYSBBWHGUZBFL-UHFFFAOYSA-N 1 0 221.264 0.006 10 30 BCEERO CN1CC[C@@H](CNC(=[NH2+])NC2CCC2)CC1=O ZINC000263077793 135331224 /nfs/dbraw/zinc/33/12/24/135331224.db2.gz QZTJQJMLAOEEKU-SECBINFHSA-N 1 0 238.335 0.312 10 30 BCEERO COC(=O)[C@H](F)CNC(=[NH2+])N1CCC[C@@H](C)C1 ZINC000263092392 135331805 /nfs/dbraw/zinc/33/18/05/135331805.db2.gz IZFDDYHZKGSEDY-RKDXNWHRSA-N 1 0 245.298 0.544 10 30 BCEERO COc1nccc(CNC2=[NH+]CCCN2C)n1 ZINC000263100006 135333011 /nfs/dbraw/zinc/33/30/11/135333011.db2.gz JWYSBYDOQLSWSS-UHFFFAOYSA-N 1 0 235.291 0.266 10 30 BCEERO C=C(C)CNC(=[NH2+])NCc1ccnc(OC)n1 ZINC000263170220 135336998 /nfs/dbraw/zinc/33/69/98/135336998.db2.gz RYNWCXZUDHYIIJ-UHFFFAOYSA-N 1 0 235.291 0.466 10 30 BCEERO C[NH+]=C(N[C@@H]1C[C@@H]1C)N1CCN(C(C)=O)CC1 ZINC000263263989 135343610 /nfs/dbraw/zinc/34/36/10/135343610.db2.gz UKQUCYRJCDMROZ-GXSJLCMTSA-N 1 0 238.335 0.134 10 30 BCEERO C=CCNC(=O)C[N@H+]1CCC[C@@H](O)[C@@H]1C ZINC000295851495 135379841 /nfs/dbraw/zinc/37/98/41/135379841.db2.gz DJVHXVPVDMVOJZ-VHSXEESVSA-N 1 0 212.293 0.134 10 30 BCEERO N#Cc1cccc(NCCCN2CC[NH2+]CC2)n1 ZINC000081596592 135387622 /nfs/dbraw/zinc/38/76/22/135387622.db2.gz MTFUZABKMHPMTP-UHFFFAOYSA-N 1 0 245.330 0.660 10 30 BCEERO N#Cc1c(F)cccc1N1CCO[C@@H](C[NH3+])C1 ZINC000165814962 135654435 /nfs/dbraw/zinc/65/44/35/135654435.db2.gz LWWXCCGWMUIBRZ-VIFPVBQESA-N 1 0 235.262 0.861 10 30 BCEERO N#Cc1ccc(N2CCO[C@H](C[NH3+])C2)c(F)c1 ZINC000165854650 135667886 /nfs/dbraw/zinc/66/78/86/135667886.db2.gz NKTUOHWFWQTVIS-SNVBAGLBSA-N 1 0 235.262 0.861 10 30 BCEERO C[C@]1(C[NH3+])CCN(c2cncc(C#N)n2)C1 ZINC000401521073 397817536 /nfs/dbraw/zinc/81/75/36/397817536.db2.gz QTCCIZFWEZYZEV-LLVKDONJSA-N 1 0 217.276 0.523 10 30 BCEERO N#CC[C@@H](N1CC[NH2+]CC1)C(F)(F)F ZINC000261109795 398119922 /nfs/dbraw/zinc/11/99/22/398119922.db2.gz CZJAUDQZFNZEKR-SSDOTTSWSA-N 1 0 207.199 0.736 10 30 BCEERO CC(C)N[C@@](C)(C#N)CCn1cnc(C#N)n1 ZINC000061842693 167136416 /nfs/dbraw/zinc/13/64/16/167136416.db2.gz AKUSANNKYRCSAZ-LLVKDONJSA-N 1 0 232.291 0.820 10 30 BCEERO C#CCNC(=O)[C@@H](C)OCC[C@H]1CCC[NH2+]C1 ZINC000051917546 166182583 /nfs/dbraw/zinc/18/25/83/166182583.db2.gz SPDNLJXEVMWWGS-VXGBXAGGSA-N 1 0 238.331 0.531 10 30 BCEERO C#CCNC(=O)[C@@H](C)[NH2+]C[C@H]1CCCOC1 ZINC000038045839 166183111 /nfs/dbraw/zinc/18/31/11/166183111.db2.gz MKIHATLEQLXKNR-GHMZBOCLSA-N 1 0 224.304 0.141 10 30 BCEERO C#CCNC(=O)[C@@H](C)OCC[C@@H]1CCCC[NH2+]1 ZINC000051861917 166183366 /nfs/dbraw/zinc/18/33/66/166183366.db2.gz CDHMMVRIAAZSIM-NEPJUHHUSA-N 1 0 238.331 0.673 10 30 BCEERO C#CCNC1(C(=O)OC)C[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000051964023 166188152 /nfs/dbraw/zinc/18/81/52/166188152.db2.gz VRCKLVVRILYJCM-QYJAPNMZSA-N 1 0 236.315 0.378 10 30 BCEERO C#CC[C@H]([NH3+])C(=O)NCCc1ccc(F)cc1 ZINC000083360869 166206879 /nfs/dbraw/zinc/20/68/79/166206879.db2.gz HYRMRHQKILOLJL-LBPRGKRZSA-N 1 0 234.274 0.835 10 30 BCEERO C=CCN(C(=O)[C@@H]1C[C@H](O)C[NH2+]1)C(C)C ZINC000037817762 166311436 /nfs/dbraw/zinc/31/14/36/166311436.db2.gz FETFDRFRQNJBOF-UWVGGRQHSA-N 1 0 212.293 0.132 10 30 BCEERO C=CCNC(=O)[C@@H](C)[NH2+][C@@H](C)CN1CCCC1 ZINC000049180472 166382453 /nfs/dbraw/zinc/38/24/53/166382453.db2.gz AJEGTVHVAXQHJA-NWDGAFQWSA-N 1 0 239.363 0.751 10 30 BCEERO C=CCNC(=O)[C@H](C)[NH2+][C@H](C)COC ZINC000034937681 166389236 /nfs/dbraw/zinc/38/92/36/166389236.db2.gz YHZYTQPQRBZSGZ-BDAKNGLRSA-N 1 0 200.282 0.302 10 30 BCEERO C=CCNC(=O)[C@H](C)NC[C@H]1CC[N@@H+](CC)C1 ZINC000037645069 166389494 /nfs/dbraw/zinc/38/94/94/166389494.db2.gz OZPSMEVFIZERLV-NWDGAFQWSA-N 1 0 239.363 0.609 10 30 BCEERO C=CCOCCCNC(=O)[C@H]1C[C@@H](OC)C[NH2+]1 ZINC000659358332 411402246 /nfs/dbraw/zinc/40/22/46/411402246.db2.gz HHVIEAHPKPSFJT-GHMZBOCLSA-N 1 0 242.319 0.072 10 30 BCEERO CCN(C[C@H](C)C#N)C(=O)[C@@H]1CC[NH2+]C1 ZINC000062115211 169889353 /nfs/dbraw/zinc/88/93/53/169889353.db2.gz VXVDQQYFCCMUNH-NXEZZACHSA-N 1 0 209.293 0.604 10 30 BCEERO CC[NH2+][C@H](C)CNc1nccc(C#N)c1[N+](=O)[O-] ZINC000387660194 411649725 /nfs/dbraw/zinc/64/97/25/411649725.db2.gz MYZDHASSMYYINB-MRVPVSSYSA-N 1 0 249.274 1.271 10 30 BCEERO CC[C@@H](C(=O)N(C)CCC[NH+](C)C)/C(N)=N/O ZINC000104187992 170661165 /nfs/dbraw/zinc/66/11/65/170661165.db2.gz XLENMHDFWYTHGC-SECBINFHSA-N 1 0 244.339 0.169 10 30 BCEERO CC[C@H](C#N)C(=O)N(C)C[C@@H]1CC[N@H+](C)C1 ZINC000070822762 171217806 /nfs/dbraw/zinc/21/78/06/171217806.db2.gz XWPYAHJUAOXELI-GHMZBOCLSA-N 1 0 223.320 0.946 10 30 BCEERO CC[C@H](C#N)N1CC[NH+](CC(C)(C)O)CC1 ZINC000070995604 171219445 /nfs/dbraw/zinc/21/94/45/171219445.db2.gz OXOKAYLGOHLNFR-LLVKDONJSA-N 1 0 225.336 0.677 10 30 BCEERO CC[C@H](C)[NH+]1CCN(C[C@H](C)/C(N)=N/O)CC1 ZINC000055067108 171318404 /nfs/dbraw/zinc/31/84/04/171318404.db2.gz JVGFVOAUKQZYGO-QWRGUYRKSA-N 1 0 242.367 0.785 10 30 BCEERO CC[C@H](C)[C@H]([NH3+])C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N ZINC000013560879 171394505 /nfs/dbraw/zinc/39/45/05/171394505.db2.gz LUTFOWIAVZHQKU-SSRBZLIGSA-N 1 0 221.304 0.873 10 30 BCEERO COCC#CC[N@@H+]1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000665247356 412192835 /nfs/dbraw/zinc/19/28/35/412192835.db2.gz ZUNPHEUNZOAWFG-AVGNSLFASA-N 1 0 223.316 0.729 10 30 BCEERO N#Cc1ccc(N[C@@H]2CC[C@@H](C[NH3+])C2)nc1 ZINC000382458103 412267979 /nfs/dbraw/zinc/26/79/79/412267979.db2.gz LCKAWLVBAQNBDX-MWLCHTKSSA-N 1 0 216.288 1.493 10 30 BCEERO N#Cc1nccnc1NCCC1CC[NH2+]CC1 ZINC000593233802 412280932 /nfs/dbraw/zinc/28/09/32/412280932.db2.gz VVZRNDPNDKOBQO-UHFFFAOYSA-N 1 0 231.303 1.150 10 30 BCEERO N#Cc1cc(NCC2([NH3+])CCCCC2)ncn1 ZINC000380083034 412252375 /nfs/dbraw/zinc/25/23/75/412252375.db2.gz SHIWYVZABANVJA-UHFFFAOYSA-N 1 0 231.303 1.422 10 30 BCEERO CC(C)[C@H]([NH3+])CCNc1ccc(C#N)nn1 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ZINC000082639166 181115190 /nfs/dbraw/zinc/11/51/90/181115190.db2.gz CTPZZSBIJOXQPB-JTQLQIEISA-N 1 0 202.261 0.881 10 30 BCEERO N#Cc1ccc(N2CCC[NH2+]CC2)cn1 ZINC000122357613 181115326 /nfs/dbraw/zinc/11/53/26/181115326.db2.gz IJNTYYUSMODXJE-UHFFFAOYSA-N 1 0 202.261 0.753 10 30 BCEERO N#Cc1ccc(N2CCC[C@@H]2C[NH3+])nc1 ZINC000082639165 181115544 /nfs/dbraw/zinc/11/55/44/181115544.db2.gz CTPZZSBIJOXQPB-SNVBAGLBSA-N 1 0 202.261 0.881 10 30 BCEERO N#Cc1ccc(N[C@@H]2C[C@H]2[NH3+])c([N+](=O)[O-])c1 ZINC000036267844 181125057 /nfs/dbraw/zinc/12/50/57/181125057.db2.gz DLQZQRLSEKHYEE-VXNVDRBHSA-N 1 0 218.216 0.978 10 30 BCEERO N#Cc1ccc(OC2C[NH2+]C2)c([N+](=O)[O-])c1 ZINC000054931733 181127717 /nfs/dbraw/zinc/12/77/17/181127717.db2.gz XSGLITJANDGYOO-UHFFFAOYSA-N 1 0 219.200 0.817 10 30 BCEERO N#Cc1ccc(OC[C@H]2CC[NH2+]C2)nc1 ZINC000051889078 181128767 /nfs/dbraw/zinc/12/87/67/181128767.db2.gz YJKZARPXNRSKJI-JTQLQIEISA-N 1 0 203.245 0.942 10 30 BCEERO N#Cc1ccc([C@H](O)C[NH2+]CCCC(N)=O)cc1 ZINC000037894541 181130015 /nfs/dbraw/zinc/13/00/15/181130015.db2.gz IRUFOHVTVOGFQY-GFCCVEGCSA-N 1 0 247.298 0.447 10 30 BCEERO N#Cc1cccc(C[NH2+][C@@H]2COC[C@H]2O)c1 ZINC000037749260 181138024 /nfs/dbraw/zinc/13/80/24/181138024.db2.gz RZPPJJNJNUNPRB-VXGBXAGGSA-N 1 0 218.256 0.408 10 30 BCEERO N#Cc1cccc(C(=O)NC2CC([NH3+])C2)c1 ZINC000036237298 181135722 /nfs/dbraw/zinc/13/57/22/181135722.db2.gz NFDJKNGUEIFJKI-UHFFFAOYSA-N 1 0 215.256 0.778 10 30 BCEERO N#Cc1ccccc1OCC(=O)N1CC[NH2+]CC1 ZINC000035411643 181148717 /nfs/dbraw/zinc/14/87/17/181148717.db2.gz GJYCEUJDXXIAAY-UHFFFAOYSA-N 1 0 245.282 0.369 10 30 BCEERO N#Cc1ccnc(S(=O)(=O)[C@@H]2CC[NH2+]C2)c1 ZINC000095073026 181158137 /nfs/dbraw/zinc/15/81/37/181158137.db2.gz KJPJGYLJWGBDPG-SECBINFHSA-N 1 0 237.284 0.089 10 30 BCEERO N#Cc1cnc(N[C@H]2CC[NH2+]C2)c([N+](=O)[O-])c1 ZINC000236408055 181163382 /nfs/dbraw/zinc/16/33/82/181163382.db2.gz VIAUSHCGLGXLTQ-QMMMGPOBSA-N 1 0 233.231 0.635 10 30 BCEERO N#Cc1ncccc1NC[C@@H]1C[NH2+]CCO1 ZINC000227786741 181171318 /nfs/dbraw/zinc/17/13/18/181171318.db2.gz FVGVQALISXTGGM-VIFPVBQESA-N 1 0 218.260 0.354 10 30 BCEERO N#Cc1ncccc1C[NH2+]CCN1CCOCC1 ZINC000061657086 181170941 /nfs/dbraw/zinc/17/09/41/181170941.db2.gz RGJHEMBAEZTXMR-UHFFFAOYSA-N 1 0 246.314 0.375 10 30 BCEERO N#Cc1nccnc1N1CCC[C@H]1C[NH3+] ZINC000082639332 181172451 /nfs/dbraw/zinc/17/24/51/181172451.db2.gz FDERZQAMLKGXQU-QMMMGPOBSA-N 1 0 203.249 0.276 10 30 BCEERO N#Cc1nccnc1NCC1CC[NH2+]CC1 ZINC000054378607 181174543 /nfs/dbraw/zinc/17/45/43/181174543.db2.gz SQLFREXWFDXMKS-UHFFFAOYSA-N 1 0 217.276 0.760 10 30 BCEERO N#Cc1nccnc1OC[C@H]1CC[NH2+]C1 ZINC000054378971 181175284 /nfs/dbraw/zinc/17/52/84/181175284.db2.gz YZZQCNOGYUJUBB-QMMMGPOBSA-N 1 0 204.233 0.337 10 30 BCEERO NC(=NC(=O)c1ccccc1)N1CC[NH2+]CC1 ZINC000019859220 181179846 /nfs/dbraw/zinc/17/98/46/181179846.db2.gz ZVKAFYOWFQOTCJ-UHFFFAOYSA-N 1 0 232.287 0.047 10 30 BCEERO N/C(=N\O)[C@H]1C[N@@H+](C2CCCCC2)CCO1 ZINC000086656568 181181803 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134223422 /nfs/dbraw/zinc/22/34/22/134223422.db2.gz GDYNMQCZFRYALD-GFCCVEGCSA-N 1 0 212.337 0.951 10 30 BCEERO C=CCS(=O)(=O)N1CC[C@H]([NH3+])C[C@H]1C ZINC000168905468 357997967 /nfs/dbraw/zinc/99/79/67/357997967.db2.gz XYNUUUPBOGZTGC-BDAKNGLRSA-N 1 0 218.322 0.314 10 30 BCEERO OCC[NH2+]CC/N=C/c1cc(F)ccc1O ZINC000584635955 358320024 /nfs/dbraw/zinc/32/00/24/358320024.db2.gz XVDHSIOHCDYQBI-RIYZIHGNSA-N 1 0 226.251 0.532 10 30 BCEERO C=CCNC(=O)C[N@H+]1CC[C@@H](c2cnn(C)c2)C1 ZINC000116320087 358450570 /nfs/dbraw/zinc/45/05/70/358450570.db2.gz UWSUTBBYZNCWMM-LLVKDONJSA-N 1 0 248.330 0.512 10 30 BCEERO C#CCCCNC(=O)NC[C@@H]1CN(C)CCO1 ZINC000174125138 134279196 /nfs/dbraw/zinc/27/91/96/134279196.db2.gz ITBSPDXBXUXOOI-LLVKDONJSA-N 1 0 239.319 0.030 10 30 BCEERO C=CCNC(=O)CN(C)C[C@H]1CCC[N@H+]1CC ZINC000175344235 134285646 /nfs/dbraw/zinc/28/56/46/134285646.db2.gz NJJFHPFYZYGZGX-GFCCVEGCSA-N 1 0 239.363 0.705 10 30 BCEERO O=C[C@]1(C[N@H+]2CC[C@@H](O)C2)CCCOC1 ZINC000224155938 358688276 /nfs/dbraw/zinc/68/82/76/358688276.db2.gz LSODTBHFQCOLEN-GHMZBOCLSA-N 1 0 213.277 0.049 10 30 BCEERO C#C[C@@H]([NH2+]C)[C@H]1CCCCS1(=O)=O ZINC000130221548 358960254 /nfs/dbraw/zinc/96/02/54/358960254.db2.gz CBQROCJTVRLTRY-RKDXNWHRSA-N 1 0 201.291 0.175 10 30 BCEERO CS[C@H]1CCCC[C@@H]1N/C(N)=[NH+]/O ZINC000300377523 358978086 /nfs/dbraw/zinc/97/80/86/358978086.db2.gz AELGXVWQZSUDNZ-BQBZGAKWSA-N 1 0 203.311 0.954 10 30 BCEERO CCS[C@@H]1CC[C@H](NC(NC)=[NH+]N)C1 ZINC000300387569 358981078 /nfs/dbraw/zinc/98/10/78/358981078.db2.gz MXYUSRVIDNJNNK-JGVFFNPUSA-N 1 0 216.354 0.699 10 30 BCEERO CC#CCN1CC[N@H+](C[C@H](C)O)[C@@H](CC)C1 ZINC000246915137 359174335 /nfs/dbraw/zinc/17/43/35/359174335.db2.gz PWUWVYMCCCDGIX-STQMWFEESA-N 1 0 224.348 0.787 10 30 BCEERO C[C@@H](CNC(=O)C#CBr)[NH+](C)C ZINC000306452325 360034870 /nfs/dbraw/zinc/03/48/70/360034870.db2.gz UTYSATFOKICGOR-ZETCQYMHSA-N 1 0 233.109 0.409 10 30 BCEERO N#Cc1cc(NC[C@@H]2C[NH2+]CCCO2)ccn1 ZINC000389781309 360344376 /nfs/dbraw/zinc/34/43/76/360344376.db2.gz DZWQUARGQZQMOP-LBPRGKRZSA-N 1 0 232.287 0.166 10 30 BCEERO CO[C@@H]1[C@H]2C[C@H]3C[N@H+](C[C@H]4CO4)[C@H]1[C@H]3C2 ZINC000306565228 360445209 /nfs/dbraw/zinc/44/52/09/360445209.db2.gz QYOYLQIAJXPNRE-SDONNHMOSA-N 1 0 209.289 0.740 10 30 BCEERO C[S@](=O)CC[C@@]1(C#N)CCC[NH2+]C1 ZINC000306583781 360482253 /nfs/dbraw/zinc/48/22/53/360482253.db2.gz PUZKOYHBSCWASP-RNCFNFMXSA-N 1 0 200.307 0.648 10 30 BCEERO C[C@H]1COCCN1C(=O)[C@H]([NH3+])CCCC#N ZINC000424096634 200858794 /nfs/dbraw/zinc/85/87/94/200858794.db2.gz PLXGUIKNQBUSBA-VHSXEESVSA-N 1 0 225.292 0.255 10 30 BCEERO NC(=[NH2+])NN=Cc1ccc(OC(F)F)cc1 ZINC000006414933 181322758 /nfs/dbraw/zinc/32/27/58/181322758.db2.gz XAKOYPAGRZGEFF-LHHJGKSTSA-N 1 0 228.202 0.895 10 30 BCEERO NC(=[NH2+])NN=Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012727804 181322952 /nfs/dbraw/zinc/32/29/52/181322952.db2.gz AVQVQPZTILIIJJ-UUILKARUSA-N 1 0 241.638 0.856 10 30 BCEERO C=C(C)[C@H](CO)[NH2+][C@H]1CCCC[C@H]1C(N)=O ZINC000309701014 491154757 /nfs/dbraw/zinc/15/47/57/491154757.db2.gz SUTOEYICZXEZTR-VWYCJHECSA-N 1 0 226.320 0.557 10 30 BCEERO [NH3+]C1CCN(C(=O)C#Cc2ccccc2)CC1 ZINC000036753447 181342199 /nfs/dbraw/zinc/34/21/99/181342199.db2.gz ZHTOJSHALQQGIV-UHFFFAOYSA-N 1 0 228.295 0.988 10 30 BCEERO [NH3+]CC#Cc1cccc(N2C(=O)CCC2=O)n1 ZINC000037556870 181345726 /nfs/dbraw/zinc/34/57/26/181345726.db2.gz YZQRRZPMBCWRGM-UHFFFAOYSA-N 1 0 229.239 0.045 10 30 BCEERO [NH3+]CC#Cc1cccc(NC(=O)C2CC2)n1 ZINC000037471257 181345974 /nfs/dbraw/zinc/34/59/74/181345974.db2.gz CNDHWSQNJIJGDI-UHFFFAOYSA-N 1 0 215.256 0.740 10 30 BCEERO [NH3+]CC#Cc1cc(Cn2cncn2)ccc1F ZINC000049610067 181346810 /nfs/dbraw/zinc/34/68/10/181346810.db2.gz LUKLMZIKHSVDMT-UHFFFAOYSA-N 1 0 230.246 0.776 10 30 BCEERO [NH3+]CC#Cc1ccccc1CN1CCOCC1 ZINC000049608371 181346838 /nfs/dbraw/zinc/34/68/38/181346838.db2.gz BBKJAAQFCQJGCE-UHFFFAOYSA-N 1 0 230.311 0.829 10 30 BCEERO [NH3+]CC#Cc1cccc(Cn2ncccc2=O)c1 ZINC000061404419 181346918 /nfs/dbraw/zinc/34/69/18/181346918.db2.gz RWKAWTQTPVSMAR-UHFFFAOYSA-N 1 0 239.278 0.602 10 30 BCEERO [NH3+]CC#Cc1cccc(N2C(=O)[C@@H]3C[C@@H]3C2=O)c1 ZINC000037556775 181346336 /nfs/dbraw/zinc/34/63/36/181346336.db2.gz CBMQOBCQYYELRA-TXEJJXNPSA-N 1 0 240.262 0.506 10 30 BCEERO [NH3+]CC#Cc1cnc(NC(=O)C2CC2)s1 ZINC000037471170 181348340 /nfs/dbraw/zinc/34/83/40/181348340.db2.gz YHZGGRRWKKRAGY-UHFFFAOYSA-N 1 0 221.285 0.802 10 30 BCEERO [NH3+]CC#Cc1cncc(C(=O)NCC2CC2)c1 ZINC000049629277 181348343 /nfs/dbraw/zinc/34/83/43/181348343.db2.gz LOBKWMYPPRJRBS-UHFFFAOYSA-N 1 0 229.283 0.532 10 30 BCEERO C=CCCC(=O)N1C[C@@H](OC)C[C@@]1(C)C[NH3+] ZINC000630371788 364087382 /nfs/dbraw/zinc/08/73/82/364087382.db2.gz MXMGORNUFLNQCR-JQWIXIFHSA-N 1 0 226.320 0.917 10 30 BCEERO Cc1nnc(CN2CCC[C@@H](C=O)C2)o1 ZINC000054219275 368947654 /nfs/dbraw/zinc/94/76/54/368947654.db2.gz JNRGAMUWHDXIFR-SECBINFHSA-N 1 0 209.249 0.789 10 30 BCEERO C[C@@H]1C[N@H+](C[C@@]2(C=O)CCOC2)CCO1 ZINC000225190913 369095312 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/nfs/dbraw/zinc/57/15/19/369571519.db2.gz MKPFWAYYHADBNB-KOLCDFICSA-N 1 0 216.288 0.984 10 30 BCEERO C[C@@H]1CN(c2cnccc2C#N)C[C@H]1C[NH3+] ZINC000600886174 369572036 /nfs/dbraw/zinc/57/20/36/369572036.db2.gz MKPFWAYYHADBNB-MWLCHTKSSA-N 1 0 216.288 0.984 10 30 BCEERO C[NH2+]CCOCCNc1nc(C)ccc1C#N ZINC000600951556 369574057 /nfs/dbraw/zinc/57/40/57/369574057.db2.gz MDJXJTNNLIOZFX-UHFFFAOYSA-N 1 0 234.303 0.910 10 30 BCEERO C[C@@H]1CC[C@@H](Nc2cc(C#N)ncn2)C[NH2+]1 ZINC000600954558 369574992 /nfs/dbraw/zinc/57/49/92/369574992.db2.gz DXIFIOKNZYWSIS-RKDXNWHRSA-N 1 0 217.276 0.901 10 30 BCEERO C[NH2+]CCOCCN(C)c1cnccc1C#N ZINC000600953662 369575330 /nfs/dbraw/zinc/57/53/30/369575330.db2.gz ADNBQQAWVSIERJ-UHFFFAOYSA-N 1 0 234.303 0.625 10 30 BCEERO C[C@@H]1CC[C@@H](Nc2cnc(C#N)cn2)C[NH2+]1 ZINC000600955465 369578233 /nfs/dbraw/zinc/57/82/33/369578233.db2.gz NEJYZIUOJZNSTN-RKDXNWHRSA-N 1 0 217.276 0.901 10 30 BCEERO C[C@@H]1CN(c2ncccc2C#N)C[C@@H]1C[NH3+] ZINC000600961689 369579405 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ZINC000131306173 371583810 /nfs/dbraw/zinc/58/38/10/371583810.db2.gz YNMCDYNFFRXEIL-UHFFFAOYSA-N 1 0 218.216 0.850 10 30 BCEERO CC[C@H](C#N)C(=O)N1C[C@H]([NH+](C)C)[C@@H](C)C1 ZINC000226068821 371605876 /nfs/dbraw/zinc/60/58/76/371605876.db2.gz JXYCKYILEZBGDM-AXFHLTTASA-N 1 0 223.320 0.945 10 30 BCEERO CCO[C@@H]1C[C@@]([NH3+])(C(=O)NO)C1(C)C ZINC000162532258 371708638 /nfs/dbraw/zinc/70/86/38/371708638.db2.gz SZOFOPJAGFDBEB-HZGVNTEJSA-N 1 0 202.254 0.024 10 30 BCEERO CCOC(=O)N1CCC(NCC#N)CC1 ZINC000020056372 170239214 /nfs/dbraw/zinc/23/92/14/170239214.db2.gz WYQXIKCUINNRRQ-UHFFFAOYSA-N 1 0 211.265 0.720 10 30 BCEERO OCC#Cc1ccc(C[N@@H+]2CCC[C@@H](O)C2)cc1 ZINC000049614600 183032331 /nfs/dbraw/zinc/03/23/31/183032331.db2.gz JKEMGMVEBGNIAB-OAHLLOKOSA-N 1 0 245.322 0.987 10 30 BCEERO OCC#Cc1cccc(C[N@@H+]2CCC[C@@H](O)C2)c1 ZINC000049614618 183032667 /nfs/dbraw/zinc/03/26/67/183032667.db2.gz IJACSKBCULXZMU-OAHLLOKOSA-N 1 0 245.322 0.987 10 30 BCEERO CCCC[C@H]([NH3+])C(=O)N(CCC#N)CCOC 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ZINC000049819499 384569583 /nfs/dbraw/zinc/56/95/83/384569583.db2.gz AUJNTXMPYXBTSZ-RYUDHWBXSA-N 1 0 223.320 0.695 10 30 BCEERO N#C[C@H]1CCCC[C@@H]1[NH2+]C[C@@H]1CCC(=O)N1 ZINC000070628286 384602503 /nfs/dbraw/zinc/60/25/03/384602503.db2.gz XTAFWHQLFQHFGD-VWYCJHECSA-N 1 0 221.304 0.937 10 30 BCEERO N#C[C@H]1CCC[C@H]1[NH2+]C[C@@H]1CCC(=O)N1 ZINC000070628402 384602649 /nfs/dbraw/zinc/60/26/49/384602649.db2.gz BTBFKTFMXLLNRQ-KXUCPTDWSA-N 1 0 207.277 0.547 10 30 BCEERO C#CCNC(=O)N1C[C@@H]2CCC[N@H+]2C[C@H]1C ZINC000247233360 385308586 /nfs/dbraw/zinc/30/85/86/385308586.db2.gz MSPRAUHYWCELNB-MNOVXSKESA-N 1 0 221.304 0.498 10 30 BCEERO Cc1cc(C#N)nc(N(C)[C@H]2CC[NH2+]C2)n1 ZINC000231942682 385901080 /nfs/dbraw/zinc/90/10/80/385901080.db2.gz VZQNXVRVHCIEKH-JTQLQIEISA-N 1 0 217.276 0.455 10 30 BCEERO C[C@@H]1NC(=O)CC[C@H]1[NH2+]CCCCC#N ZINC000336772861 386087957 /nfs/dbraw/zinc/08/79/57/386087957.db2.gz YKPHLZBEOWYMIZ-VHSXEESVSA-N 1 0 209.293 0.937 10 30 BCEERO C#CCNC(=O)CC[NH2+]C1(C(C)C)CC1 ZINC000292893060 533163485 /nfs/dbraw/zinc/16/34/85/533163485.db2.gz DBBDOOPKPAVJIZ-UHFFFAOYSA-N 1 0 208.305 0.904 10 30 BCEERO Cc1cc(NCC[C@@H](C)[NH3+])c(C#N)cn1 ZINC000398988054 386323119 /nfs/dbraw/zinc/32/31/19/386323119.db2.gz INLSZZRQTLRFJP-MRVPVSSYSA-N 1 0 204.277 0.833 10 30 BCEERO C=CCN(CC=C)C(=O)CN1CCC[C@H]1C[NH3+] ZINC000123390670 386553338 /nfs/dbraw/zinc/55/33/38/386553338.db2.gz KGMLEJBNSMWEQW-LBPRGKRZSA-N 1 0 237.347 0.610 10 30 BCEERO Cc1cc(C#N)ccc1C[N@@H+]1C[C@@H](O)C[C@@H]1CO ZINC000186315582 386687366 /nfs/dbraw/zinc/68/73/66/386687366.db2.gz VAYPEVPQGRLZKL-KGLIPLIRSA-N 1 0 246.310 0.794 10 30 BCEERO C#C[C@H](O)[C@@]1([NH3+])CCN(Cc2ccccc2)C1 ZINC000575495332 387326057 /nfs/dbraw/zinc/32/60/57/387326057.db2.gz ZJOWKMSBRPZNLQ-UONOGXRCSA-N 1 0 230.311 0.584 10 30 BCEERO CN(c1ccc(C#N)nc1)[C@@H]1CC[NH2+]C1 ZINC000122674411 388402434 /nfs/dbraw/zinc/40/24/34/388402434.db2.gz NOIBBQCBWCALFM-LLVKDONJSA-N 1 0 202.261 0.751 10 30 BCEERO CN(C[C@@H]1CC[NH2+]C1)c1cc(C#N)ccn1 ZINC000095071218 388757730 /nfs/dbraw/zinc/75/77/30/388757730.db2.gz RUPQLNFMCXZHLI-LLVKDONJSA-N 1 0 216.288 0.999 10 30 BCEERO C[NH+]=C(NCCNc1cnccn1)N[C@@H]1C[C@@H]1C ZINC000262688603 533477898 /nfs/dbraw/zinc/47/78/98/533477898.db2.gz BNETXFULBRCLPT-VHSXEESVSA-N 1 0 248.334 0.462 10 30 BCEERO N#Cc1ccc(N2CCC[C@@H]([NH3+])C2)cn1 ZINC000122665243 132227100 /nfs/dbraw/zinc/22/71/00/132227100.db2.gz YQWDCNGWDDTSDI-SECBINFHSA-N 1 0 202.261 0.881 10 30 BCEERO N#Cc1cccc(N2CC[NH2+]CC2)c1[N+](=O)[O-] ZINC000130839242 132236288 /nfs/dbraw/zinc/23/62/88/132236288.db2.gz AYADWXXZICBPCU-UHFFFAOYSA-N 1 0 232.243 0.876 10 30 BCEERO N#Cc1ccc(N2CC[NH2+]CC2)cc1[N+](=O)[O-] ZINC000094591518 132239025 /nfs/dbraw/zinc/23/90/25/132239025.db2.gz WBLDCLZWAOZUAW-UHFFFAOYSA-N 1 0 232.243 0.876 10 30 BCEERO Cc1ccnc(N2CC[NH2+]CC2)c1C#N ZINC000135017461 132239568 /nfs/dbraw/zinc/23/95/68/132239568.db2.gz UTSNAAAXTOOZPN-UHFFFAOYSA-N 1 0 202.261 0.671 10 30 BCEERO C[C@@H](CO)[NH+]1CCN(c2cccc(C#N)n2)CC1 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C[C@@H]1CCCN(c2cc(C#N)ncn2)[C@@H]1C[NH3+] ZINC000310364119 343462990 /nfs/dbraw/zinc/46/29/90/343462990.db2.gz LHZWFEAHCQTSRU-MWLCHTKSSA-N 1 0 231.303 0.912 10 30 BCEERO N#CCNC(=O)[C@@H]1[NH2+]CCc2ccccc21 ZINC000043595808 187267166 /nfs/dbraw/zinc/26/71/66/187267166.db2.gz WDSIRIXLEGJEHJ-LLVKDONJSA-N 1 0 215.256 0.513 10 30 BCEERO C#CCNC(=O)[C@H](C)[NH2+][C@H](CN(C)C)C(C)C ZINC000049205512 187357228 /nfs/dbraw/zinc/35/72/28/187357228.db2.gz CMCJIZBLKOARJH-NWDGAFQWSA-N 1 0 239.363 0.300 10 30 BCEERO N#Cc1ccnc([S@](=O)[C@@H]2CC[NH2+]C2)c1 ZINC000095072984 187286775 /nfs/dbraw/zinc/28/67/75/187286775.db2.gz PZYHNWNYLBFPOP-PSLIRLAXSA-N 1 0 221.285 0.423 10 30 BCEERO Cn1cc(C#N)cc1C(=O)N1CC[C@@H]([NH+](C)C)C1 ZINC000175979333 344182487 /nfs/dbraw/zinc/18/24/87/344182487.db2.gz VRVNRTIDPAZOMU-LLVKDONJSA-N 1 0 246.314 0.673 10 30 BCEERO C[NH2+]CCOCCN(C)c1cccc(C#N)n1 ZINC000600953804 344401193 /nfs/dbraw/zinc/40/11/93/344401193.db2.gz DTNLKKZUTUJQDX-UHFFFAOYSA-N 1 0 234.303 0.625 10 30 BCEERO C[C@@H]1[NH2+]CC[C@H]1Nc1nccnc1C#N ZINC000600957318 344419090 /nfs/dbraw/zinc/41/90/90/344419090.db2.gz NBVFBWDYIVXQCR-JGVFFNPUSA-N 1 0 203.249 0.511 10 30 BCEERO CC[N@@H+]1CC[C@H](Nc2cc(C#N)ncn2)C1 ZINC000389318944 344441698 /nfs/dbraw/zinc/44/16/98/344441698.db2.gz NXQZGTYUIOMUFL-VIFPVBQESA-N 1 0 217.276 0.854 10 30 BCEERO COC[C@@H](C)[NH2+]CC(=O)NC1(C#N)CCC1 ZINC000309451244 347064887 /nfs/dbraw/zinc/06/48/87/347064887.db2.gz LFDVJMFHJUTXCK-SECBINFHSA-N 1 0 225.292 0.173 10 30 BCEERO C=CCCS(=O)(=O)N[C@@H]1CCC[N@@H+](CC)C1 ZINC000119858120 344636687 /nfs/dbraw/zinc/63/66/87/344636687.db2.gz WPEVZBMRKXHXOH-LLVKDONJSA-N 1 0 246.376 0.966 10 30 BCEERO CS[C@@H]1CCC[C@@H](NC(N)=[NH+]N)C1 ZINC000235114264 344800906 /nfs/dbraw/zinc/80/09/06/344800906.db2.gz ZKGWYZRSLORIBA-RNFRBKRXSA-N 1 0 202.327 0.439 10 30 BCEERO CS[C@@H]1CCC[C@H](NC(N)=[NH+]N)C1 ZINC000235227404 344849789 /nfs/dbraw/zinc/84/97/89/344849789.db2.gz ZKGWYZRSLORIBA-NKWVEPMBSA-N 1 0 202.327 0.439 10 30 BCEERO C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1[NH3+] ZINC000235339571 344886718 /nfs/dbraw/zinc/88/67/18/344886718.db2.gz FGUWDQDHICTMCN-SKDRFNHKSA-N 1 0 229.283 0.977 10 30 BCEERO C[C@H](S)C(=O)N(C)[C@H]1CCC[N@H+](C)C1 ZINC000235547180 344937349 /nfs/dbraw/zinc/93/73/49/344937349.db2.gz IECQRENIRAABQA-IUCAKERBSA-N 1 0 216.350 0.857 10 30 BCEERO C#CCN[C@@H](C[NH3+])CCNC(=O)OC(C)(C)C ZINC000226201912 345222017 /nfs/dbraw/zinc/22/20/17/345222017.db2.gz VXVMYDKWNHBJIM-SNVBAGLBSA-N 1 0 241.335 0.451 10 30 BCEERO C=CC[C@@H](C)NC(=O)C1([NH3+])CCOCC1 ZINC000159671915 345444595 /nfs/dbraw/zinc/44/45/95/345444595.db2.gz MYPNRTCJTQUVTG-SECBINFHSA-N 1 0 212.293 0.575 10 30 BCEERO COC[C@@H](O)C[NH2+][C@@H]1CCCC[C@@H]1C#N ZINC000070590273 345789015 /nfs/dbraw/zinc/78/90/15/345789015.db2.gz YETMZOIMGJUQOK-OUAUKWLOSA-N 1 0 212.293 0.666 10 30 BCEERO N#CCN(CC#N)C(=O)[C@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1 ZINC000019504503 187313929 /nfs/dbraw/zinc/31/39/29/187313929.db2.gz LAJRUZVHNKKSFC-SDDRHHMPSA-N 1 0 246.314 0.783 10 30 BCEERO Cc1ccnc(NC[C@@H]2COCC[NH2+]2)c1C#N ZINC000235935993 346171685 /nfs/dbraw/zinc/17/16/85/346171685.db2.gz ABDMUZUGVXKYSV-SNVBAGLBSA-N 1 0 232.287 0.662 10 30 BCEERO N#Cc1ncccc1NC[C@H]1COCC[NH2+]1 ZINC000236217613 346211378 /nfs/dbraw/zinc/21/13/78/346211378.db2.gz LXBIHBKQXXMSJF-VIFPVBQESA-N 1 0 218.260 0.354 10 30 BCEERO N#Cc1cnc(NC2C[NH2+]C2)c([N+](=O)[O-])c1 ZINC000236406185 346235634 /nfs/dbraw/zinc/23/56/34/346235634.db2.gz DNBYQBBFVXAALB-UHFFFAOYSA-N 1 0 219.204 0.245 10 30 BCEERO C#CC[C@@H]([NH2+]C)[C@H]1CCS(=O)(=O)C1 ZINC000150085712 346506765 /nfs/dbraw/zinc/50/67/65/346506765.db2.gz FNUVLFLNGGQGBH-DTWKUNHWSA-N 1 0 201.291 0.032 10 30 BCEERO CCO[C@H]1C[C@@]([NH3+])(C(=O)NO)C1(C)C ZINC000162532371 346526088 /nfs/dbraw/zinc/52/60/88/346526088.db2.gz SZOFOPJAGFDBEB-IMTBSYHQSA-N 1 0 202.254 0.024 10 30 BCEERO Cc1cccc(N2CCNC2=[NH+]N)c1C ZINC000028714428 179122501 /nfs/dbraw/zinc/12/25/01/179122501.db2.gz ATQXLZMSWFISAF-UHFFFAOYSA-N 1 0 204.277 0.943 10 30 BCEERO CC[C@@H]1CN(C(NC)=[NH+]N)CCS1 ZINC000164782051 346625588 /nfs/dbraw/zinc/62/55/88/346625588.db2.gz BZGXSOBWHXYCNK-SSDOTTSWSA-N 1 0 202.327 0.263 10 30 BCEERO C[C@H]1CN(c2cncc(C#N)n2)C[C@@H]1[NH3+] ZINC000401454099 346718170 /nfs/dbraw/zinc/71/81/70/346718170.db2.gz MNDQFHZAZPEPGX-CBAPKCEASA-N 1 0 203.249 0.132 10 30 BCEERO N#Cc1cncc(N2CC[C@@H]3C[NH2+]C[C@@H]32)n1 ZINC000401478303 346729237 /nfs/dbraw/zinc/72/92/37/346729237.db2.gz NVUWEAJUGWJJLI-SCZZXKLOSA-N 1 0 215.260 0.146 10 30 BCEERO C[C@H]1[NH2+]CCC[C@@H]1Nc1cncc(C#N)n1 ZINC000401528619 346773267 /nfs/dbraw/zinc/77/32/67/346773267.db2.gz VGKOZEZTZTXGKT-SCZZXKLOSA-N 1 0 217.276 0.901 10 30 BCEERO N#Cc1cncc(N[C@H]2CCC[C@@H]2C[NH3+])n1 ZINC000401492209 346738831 /nfs/dbraw/zinc/73/88/31/346738831.db2.gz BBQABRJDWBNZLZ-SCZZXKLOSA-N 1 0 217.276 0.888 10 30 BCEERO C[C@H]1CN(c2cncc(C#N)n2)CC[C@H]1[NH3+] ZINC000401537759 346781805 /nfs/dbraw/zinc/78/18/05/346781805.db2.gz YQUSMHAUPPVFCR-WCBMZHEXSA-N 1 0 217.276 0.522 10 30 BCEERO Cc1cccc2c1cnn2NC1=[NH+]CCN1 ZINC000040940161 179225581 /nfs/dbraw/zinc/22/55/81/179225581.db2.gz HFNFGHQCHBUVML-UHFFFAOYSA-N 1 0 215.260 0.657 10 30 BCEERO Cc1cccc2cnn(NC3=[NH+]CCN3)c21 ZINC000040918224 179227941 /nfs/dbraw/zinc/22/79/41/179227941.db2.gz MRRLJQVNGWKPQF-UHFFFAOYSA-N 1 0 215.260 0.657 10 30 BCEERO C=CCCOCCNC(=O)[C@H]([NH3+])CCC ZINC000226696289 166270575 /nfs/dbraw/zinc/27/05/75/166270575.db2.gz JJHBWINKTOLXSD-SNVBAGLBSA-N 1 0 214.309 0.823 10 30 BCEERO N#Cc1ccc(C[NH2+][C@@H]2CCNC2=O)cc1F ZINC000594964188 348160638 /nfs/dbraw/zinc/16/06/38/348160638.db2.gz PTKQJUTYBNHWET-LLVKDONJSA-N 1 0 233.246 0.675 10 30 BCEERO C[NH2+]C[C@H](C)Nc1nnc(C)c(C)c1C#N ZINC000596031200 348426714 /nfs/dbraw/zinc/42/67/14/348426714.db2.gz BTCLIIFYQCAODW-ZETCQYMHSA-N 1 0 219.292 0.985 10 30 BCEERO C[NH2+]C[C@@H](C)Nc1nc(C)cc(C#N)n1 ZINC000596034327 348428100 /nfs/dbraw/zinc/42/81/00/348428100.db2.gz ZCDDUYZZTYRPEL-MRVPVSSYSA-N 1 0 205.265 0.677 10 30 BCEERO N#Cc1cccc(C[NH2+][C@H]2CCOC[C@@H]2O)c1 ZINC000599010784 349075838 /nfs/dbraw/zinc/07/58/38/349075838.db2.gz DRCAEDRYULCVAS-STQMWFEESA-N 1 0 232.283 0.798 10 30 BCEERO Cc1nn(C)c(N2CCC(C[NH3+])CC2)c1C#N ZINC000104310861 180355256 /nfs/dbraw/zinc/35/52/56/180355256.db2.gz GPEYKABTZCQUBM-UHFFFAOYSA-N 1 0 233.319 0.775 10 30 BCEERO Cc1nnc(NC[C@H]2CC[NH2+]C2)c(C#N)c1C ZINC000111364492 180433988 /nfs/dbraw/zinc/43/39/88/180433988.db2.gz WBJUKYRARMEFHB-JTQLQIEISA-N 1 0 231.303 0.987 10 30 BCEERO N#Cc1ccc(NC[C@@H]2COCC[NH2+]2)nc1 ZINC000236162626 350730642 /nfs/dbraw/zinc/73/06/42/350730642.db2.gz HVHMVFKKXBFBMU-SNVBAGLBSA-N 1 0 218.260 0.354 10 30 BCEERO C=C(Br)CN1CC[NH2+]C[C@H](O)C1 ZINC000306685430 350842934 /nfs/dbraw/zinc/84/29/34/350842934.db2.gz IZNFJVNXIRAXJU-QMMMGPOBSA-N 1 0 235.125 0.161 10 30 BCEERO C=C([C@H]([NH3+])[C@H]1COCCO1)C(F)(F)F ZINC000306712108 350872439 /nfs/dbraw/zinc/87/24/39/350872439.db2.gz TVUGOTKKITZFQW-RQJHMYQMSA-N 1 0 211.183 0.848 10 30 BCEERO C=C([C@@H]([NH3+])[C@H]1COCCO1)C(F)(F)F ZINC000306712107 350872620 /nfs/dbraw/zinc/87/26/20/350872620.db2.gz TVUGOTKKITZFQW-RNFRBKRXSA-N 1 0 211.183 0.848 10 30 BCEERO N#C[C@@H]1CCC[C@H]1[NH2+]C[C@H]1CNC(=O)C1 ZINC000398337012 351037232 /nfs/dbraw/zinc/03/72/32/351037232.db2.gz KZOLUDCTCPJOHF-LPEHRKFASA-N 1 0 207.277 0.404 10 30 BCEERO N#C[C@@H]1CCC[C@@H]([NH2+]CCn2cncn2)C1 ZINC000336717185 351132125 /nfs/dbraw/zinc/13/21/25/351132125.db2.gz WNKDSDQPTLOPPG-GHMZBOCLSA-N 1 0 219.292 0.950 10 30 BCEERO N#Cc1ccc([C@H]2C[NH2+]CCN2CCO)cc1 ZINC000616637361 351132313 /nfs/dbraw/zinc/13/23/13/351132313.db2.gz WFGCBBWWJGNPFM-CYBMUJFWSA-N 1 0 231.299 0.497 10 30 BCEERO C=C(Br)CN1CC[C@@H]([NH3+])C1=O ZINC000168318424 351376023 /nfs/dbraw/zinc/37/60/23/351376023.db2.gz GSDQRLVCLZFHIW-ZCFIWIBFSA-N 1 0 219.082 0.455 10 30 BCEERO [NH3+]C1CCN(CC(=O)C2=CCCO2)CC1 ZINC000168340936 351381077 /nfs/dbraw/zinc/38/10/77/351381077.db2.gz WAQYOOBTJDEFMA-UHFFFAOYSA-N 1 0 210.277 0.283 10 30 BCEERO 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/nfs/dbraw/zinc/35/39/46/412353946.db2.gz VZZKNTZCJLEUHW-VIFPVBQESA-N 1 0 214.309 0.821 10 30 BCEERO C[NH2+]C[C@H](C)Nc1ccc(C#N)c(C)n1 ZINC000596034293 412292697 /nfs/dbraw/zinc/29/26/97/412292697.db2.gz YLTCSHWGNSDJSP-QMMMGPOBSA-N 1 0 204.277 1.282 10 30 BCEERO CCc1nnc(N(C)CC[NH3+])c(C#N)c1CC ZINC000124157799 172056584 /nfs/dbraw/zinc/05/65/84/172056584.db2.gz RDAJYTHPXCVXLM-UHFFFAOYSA-N 1 0 233.319 0.868 10 30 BCEERO CN(C)C(=O)c1cccc(C#CC[NH3+])c1 ZINC000037473237 172391014 /nfs/dbraw/zinc/39/10/14/172391014.db2.gz LXEINOYREIEUMF-UHFFFAOYSA-N 1 0 202.257 0.699 10 30 BCEERO CN(CCO)C(=O)c1cccc(C#CC[NH3+])c1 ZINC000037899759 172752114 /nfs/dbraw/zinc/75/21/14/172752114.db2.gz SAKUYJGYAXJONP-UHFFFAOYSA-N 1 0 232.283 0.061 10 30 BCEERO CN(C[C@@H](O)C[NH3+])c1ccccc1C#N ZINC000077298739 172804770 /nfs/dbraw/zinc/80/47/70/172804770.db2.gz GZTVVQRRCDOJEN-JTQLQIEISA-N 1 0 205.261 0.314 10 30 BCEERO CN(C[C@@H](O)C[NH3+])c1ccc(C#N)cc1 ZINC000061950803 172805283 /nfs/dbraw/zinc/80/52/83/172805283.db2.gz QBTPLTMWSYSTAY-NSHDSACASA-N 1 0 205.261 0.314 10 30 BCEERO CN1CCC[N@H+](CC2(C=O)CCOCC2)CC1 ZINC000052179934 173013945 /nfs/dbraw/zinc/01/39/45/173013945.db2.gz JVSJEEXXJMQYSC-UHFFFAOYSA-N 1 0 240.347 0.620 10 30 BCEERO CN(C[C@@H]1CC[N@H+](C)C1)c1ccc(C#N)nn1 ZINC000301990794 173111296 /nfs/dbraw/zinc/11/12/96/173111296.db2.gz MLGRRWRZKJRNHF-SNVBAGLBSA-N 1 0 231.303 0.736 10 30 BCEERO C[N@@H+]1CC[C@@H](CNc2ncc(N)cc2C#N)C1 ZINC000037759201 173117128 /nfs/dbraw/zinc/11/71/28/173117128.db2.gz SYNYHUZHMNHROX-VIFPVBQESA-N 1 0 231.303 0.899 10 30 BCEERO CNC(=O)CC[NH2+][C@@H]1CCCC[C@@H]1C#N ZINC000054828114 173259953 /nfs/dbraw/zinc/25/99/53/173259953.db2.gz DEZFQPBKVNLKKQ-NXEZZACHSA-N 1 0 209.293 0.794 10 30 BCEERO C[NH2+]CC(=O)N(C)c1ccccc1C#N ZINC000077297466 173325538 /nfs/dbraw/zinc/32/55/38/173325538.db2.gz FBDZOLUSLYCZRW-UHFFFAOYSA-N 1 0 203.245 0.740 10 30 BCEERO C[NH2+]C[C@@H](O)COc1ccc(CC#N)cc1 ZINC000019864582 173365878 /nfs/dbraw/zinc/36/58/78/173365878.db2.gz PRRQABUFHPPXCR-LLVKDONJSA-N 1 0 220.272 0.712 10 30 BCEERO C[NH2+]C[C@@H]1CCCN1c1nc(C)cc(C#N)n1 ZINC000231944110 173369874 /nfs/dbraw/zinc/36/98/74/173369874.db2.gz SRLNWXFEVVPPAP-NSHDSACASA-N 1 0 231.303 0.845 10 30 BCEERO C[NH2+][C@@H](C)C(=O)NCc1cccc(C#N)c1 ZINC000054074501 173413850 /nfs/dbraw/zinc/41/38/50/173413850.db2.gz ZABYWVDJWLFWJB-VIFPVBQESA-N 1 0 217.272 0.782 10 30 BCEERO COCC(=O)N[C@@H](C)c1ccc(C#CC[NH3+])cc1 ZINC000049586785 174054267 /nfs/dbraw/zinc/05/42/67/174054267.db2.gz BZNNHLDUJFSPLF-NSHDSACASA-N 1 0 246.310 0.820 10 30 BCEERO COCC(=O)N[C@H](C)c1ccc(C#CC[NH3+])cc1 ZINC000049586786 174055658 /nfs/dbraw/zinc/05/56/58/174055658.db2.gz BZNNHLDUJFSPLF-LLVKDONJSA-N 1 0 246.310 0.820 10 30 BCEERO COCCNC(=[NH2+])[C@@H]1COc2ccccc2O1 ZINC000049926367 174084445 /nfs/dbraw/zinc/08/44/45/174084445.db2.gz AGGJFIIPYWQJRF-NSHDSACASA-N 1 0 236.271 0.830 10 30 BCEERO COCCC[N@H+](CCOC)C[C@H](C)/C(N)=N/O ZINC000042422542 174223805 /nfs/dbraw/zinc/22/38/05/174223805.db2.gz XDLOMYPLNWDZPH-JTQLQIEISA-N 1 0 247.339 0.354 10 30 BCEERO CO[C@H]1C[NH2+]C[C@@H]1Nc1ccccc1C#N ZINC000036268239 174899324 /nfs/dbraw/zinc/89/93/24/174899324.db2.gz KHVWBMLXHRAUPD-RYUDHWBXSA-N 1 0 217.272 0.957 10 30 BCEERO C[C@@H]1CC(=O)N(c2ncc(C#CC[NH3+])s2)C1=O ZINC000103104691 176049618 /nfs/dbraw/zinc/04/96/18/176049618.db2.gz ORFBJHFYRKAMJG-SSDOTTSWSA-N 1 0 249.295 0.353 10 30 BCEERO C[C@@H]1C[NH+](CC/C(N)=N/O)C[C@@H](C)O1 ZINC000019427441 176284158 /nfs/dbraw/zinc/28/41/58/176284158.db2.gz YZECBNJJKGZJLE-HTQZYQBOSA-N 1 0 201.270 0.232 10 30 BCEERO C[C@H](C#N)CN(C)C(=O)CC1CC[NH2+]CC1 ZINC000038075990 176551993 /nfs/dbraw/zinc/55/19/93/176551993.db2.gz ODMQTFBEQAOCFH-SNVBAGLBSA-N 1 0 223.320 0.994 10 30 BCEERO C[C@H](C#N)CNC(=O)[C@H]([NH3+])c1ccccc1 ZINC000054158025 176553806 /nfs/dbraw/zinc/55/38/06/176553806.db2.gz BKLNGTSVGCMLDC-MWLCHTKSSA-N 1 0 217.272 0.962 10 30 BCEERO C[C@H]([NH2+]Cc1ccc(C#N)cc1)C(N)=O ZINC000035793510 176873615 /nfs/dbraw/zinc/87/36/15/176873615.db2.gz FXZMRFRPIWHGFD-QMMMGPOBSA-N 1 0 203.245 0.522 10 30 BCEERO C[C@H]1CCCN(c2nccc(C#N)n2)[C@@H]1C[NH3+] ZINC000231942956 177105716 /nfs/dbraw/zinc/10/57/16/177105716.db2.gz XHRZWEZECSYDLG-GXSJLCMTSA-N 1 0 231.303 0.912 10 30 BCEERO C[C@H]1CCC[C@H]([NH2+]CC(=O)NCC#N)C1 ZINC000037255581 177137245 /nfs/dbraw/zinc/13/72/45/177137245.db2.gz YIYSFTFQRJWDAU-UWVGGRQHSA-N 1 0 209.293 0.794 10 30 BCEERO C[C@H]1C[C@H]1NC(=O)c1cncc(C#CC[NH3+])c1 ZINC000052299655 177385463 /nfs/dbraw/zinc/38/54/63/177385463.db2.gz NIMVOBGKDKQXPH-JOYOIKCWSA-N 1 0 229.283 0.530 10 30 BCEERO C#CCN1CC[N@H+](C[C@H](C)O)[C@H](CC)C1 ZINC000247215311 323012353 /nfs/dbraw/zinc/01/23/53/323012353.db2.gz QAXIGKJDUJEUEL-NWDGAFQWSA-N 1 0 210.321 0.397 10 30 BCEERO C[C@H]1CN(c2ccnc(C#N)n2)C[C@H]1[NH+](C)C ZINC000310316950 326189892 /nfs/dbraw/zinc/18/98/92/326189892.db2.gz XRHKIMUXSIJABH-VHSXEESVSA-N 1 0 231.303 0.735 10 30 BCEERO C[C@H](CCC#N)[NH2+][C@@H]1CCC(=O)N[C@@H]1C ZINC000572648815 326402571 /nfs/dbraw/zinc/40/25/71/326402571.db2.gz RACXUTWVYLYCCR-OPRDCNLKSA-N 1 0 209.293 0.935 10 30 BCEERO C=C(C)[C@H](CO)[NH2+][C@@H]1CCC(=O)NC1(C)C ZINC000309660898 487997606 /nfs/dbraw/zinc/99/76/06/487997606.db2.gz GCHAYKWPICVOSX-VHSXEESVSA-N 1 0 226.320 0.570 10 30 BCEERO C=C(C)[C@@H](CO)[NH2+][C@@H]1CCC(=O)NC1(C)C ZINC000309660896 487997638 /nfs/dbraw/zinc/99/76/38/487997638.db2.gz GCHAYKWPICVOSX-NXEZZACHSA-N 1 0 226.320 0.570 10 30 BCEERO C=CCOCCNC(=O)[C@@H]1CC[C@@H]([NH3+])C1 ZINC000389392245 488093573 /nfs/dbraw/zinc/09/35/73/488093573.db2.gz WSEVJIAGLAPBNP-NXEZZACHSA-N 1 0 212.293 0.433 10 30 BCEERO C=CC[C@@H](CO)[NH2+]C[C@@H](O)C(C)(C)C ZINC000321060460 487479428 /nfs/dbraw/zinc/47/94/28/487479428.db2.gz YHWYZLGVMDUUFL-VHSXEESVSA-N 1 0 201.310 0.920 10 30 BCEERO C[NH+]=C(NC[C@@H]1CCN(C)C(=O)C1)NC1CC1 ZINC000263026231 536304709 /nfs/dbraw/zinc/30/47/09/536304709.db2.gz GEFDALDGONFKGO-SECBINFHSA-N 1 0 238.335 0.182 10 30 BCEERO C=CC[N@@H+]1CCc2[nH]c(=S)[nH]c(=O)c2C1 ZINC000229006288 518871327 /nfs/dbraw/zinc/87/13/27/518871327.db2.gz BIRXUBSNVKUEDM-UHFFFAOYSA-N 1 0 223.301 0.977 10 30 BCEERO C=CCNC(=O)c1cc([C@H]2CCC[NH2+]C2)n[nH]1 ZINC000229006380 518931879 /nfs/dbraw/zinc/93/18/79/518931879.db2.gz ZREAVKTXGZKFKJ-VIFPVBQESA-N 1 0 234.303 0.793 10 30 BCEERO C=CCNC(=O)N1CC[C@H](C)C[C@H]1C[NH3+] ZINC000261894898 534860151 /nfs/dbraw/zinc/86/01/51/534860151.db2.gz AQKBIWJQQJXWBH-UWVGGRQHSA-N 1 0 211.309 0.941 10 30 BCEERO CC[C@@H](O)C[NH+]1CCN(C(C)(C)C#N)CC1 ZINC000070995952 535813194 /nfs/dbraw/zinc/81/31/94/535813194.db2.gz UERLXFCDWVJCCC-LLVKDONJSA-N 1 0 225.336 0.677 10 30 BCEERO COc1ncccc1CCNC1=[NH+]CCCN1C ZINC000263214903 537156758 /nfs/dbraw/zinc/15/67/58/537156758.db2.gz ZSSMNWWYJNQCIO-UHFFFAOYSA-N 1 0 248.330 0.914 10 30 BCEERO COc1ncccc1CCNC1=[NH+]C[C@H](C)N1 ZINC000262326799 537156961 /nfs/dbraw/zinc/15/69/61/537156961.db2.gz UDHGBWMOOXCUOV-VIFPVBQESA-N 1 0 234.303 0.570 10 30 BCEERO C[NH+]=C(N[C@@H]1C[C@@H]1C)N(C)C[C@@H]1CCOC1 ZINC000128020405 590880035 /nfs/dbraw/zinc/88/00/35/590880035.db2.gz DLSFYSQCMBDZSU-GARJFASQSA-N 1 0 225.336 0.939 10 30 BCEERO CC[NH2+]CCNc1nccc(C#N)c1[N+](=O)[O-] ZINC000214643735 591700406 /nfs/dbraw/zinc/70/04/06/591700406.db2.gz URZDXUPJRJHAEA-UHFFFAOYSA-N 1 0 235.247 0.883 10 30 BCEERO C[C@@H](C#N)OCCN1CC[C@@H]([NH+](C)C)C1 ZINC000308828209 631675931 /nfs/dbraw/zinc/67/59/31/631675931.db2.gz SBGUXYBHPDQTKR-WDEREUQCSA-N 1 0 211.309 0.551 10 30 BCEERO CC1CC(C(=O)N[C@H]2C[NH2+]C[C@H]2C#N)C1 ZINC000309489754 632418468 /nfs/dbraw/zinc/41/84/68/632418468.db2.gz HZAXPVRUFXNUHX-BMNUFHGDSA-N 1 0 207.277 0.260 10 30 BCEERO C[C@H](C#N)OCC[NH2+][C@@H]1CCC(=O)N[C@H]1C ZINC000309509246 633939547 /nfs/dbraw/zinc/93/95/47/633939547.db2.gz WVWKZFGUYBWTTQ-KXUCPTDWSA-N 1 0 225.292 0.172 10 30 BCEERO C=CCOCC(=O)N[C@H]1CCC[NH2+][C@@H]1C ZINC000261551626 635498973 /nfs/dbraw/zinc/49/89/73/635498973.db2.gz QPSATAYEURDTHV-ZJUUUORDSA-N 1 0 212.293 0.446 10 30 BCEERO CCNC(NC[C@H](O)C(C)(C)C)=[NH+]CC ZINC000324395766 641791934 /nfs/dbraw/zinc/79/19/34/641791934.db2.gz OJEAUAAZKHPROE-VIFPVBQESA-N 1 0 215.341 0.968 10 30 BCEERO CC[NH+]1CCC(C2COS(=O)(=O)OC2)CC1 ZINC000757190738 643362737 /nfs/dbraw/zinc/36/27/37/643362737.db2.gz FNHQXLAZSUXOLV-UHFFFAOYSA-N 1 0 249.332 0.626 10 30 BCEERO C[C@@H]1CN(c2cnc(C#N)cn2)[C@@H](C)C[NH2+]1 ZINC000083119082 643416408 /nfs/dbraw/zinc/41/64/08/643416408.db2.gz MPTZAAXLTIAAFF-BDAKNGLRSA-N 1 0 217.276 0.535 10 30 BCEERO CCCN(c1cnc(C#N)cn1)[C@@H]1CC[NH2+]C1 ZINC000071178368 643636611 /nfs/dbraw/zinc/63/66/11/643636611.db2.gz RZHHYUCRQLTPBR-LLVKDONJSA-N 1 0 231.303 0.927 10 30 BCEERO C=CCCS(=O)(=O)N[C@@H]1CCC[NH2+][C@@H]1C ZINC000193461145 644244573 /nfs/dbraw/zinc/24/45/73/644244573.db2.gz QQGGNJPMXQJHCB-NXEZZACHSA-N 1 0 232.349 0.622 10 30 BCEERO Cc1cc(N[C@@H]2C[NH2+]C[C@H]2C)c(C#N)cn1 ZINC000721926911 711937826 /nfs/dbraw/zinc/93/78/26/711937826.db2.gz UFHMVTCSZVHWPI-PRHODGIISA-N 1 0 216.288 0.703 10 30 BCEERO N#CCCNC(=O)C[NH2+][C@@H]1CCC[C@H]2C[C@H]21 ZINC000710682672 712254377 /nfs/dbraw/zinc/25/43/77/712254377.db2.gz MLBAMHIQWWNWCR-HBNTYKKESA-N 1 0 221.304 0.794 10 30 BCEERO C#CCCS(=O)(=O)N1C[C@H](C)[C@H]([NH+](C)C)C1 ZINC000711065605 712278178 /nfs/dbraw/zinc/27/81/78/712278178.db2.gz SJLWHBGLGDUOQG-WDEREUQCSA-N 1 0 244.360 0.221 10 30 BCEERO Cc1cc(NC[C@H]2C[C@H]([NH3+])C2)c(C#N)cn1 ZINC000715142883 712512104 /nfs/dbraw/zinc/51/21/04/712512104.db2.gz XWJKHCYJUIOFDM-HOMQSWHASA-N 1 0 216.288 0.833 10 30 BCEERO CC1(C)C[NH2+]C[C@H]1Nc1ccc(C#N)nn1 ZINC000721955670 710693646 /nfs/dbraw/zinc/69/36/46/710693646.db2.gz YCGQNEOHTNFPMR-SECBINFHSA-N 1 0 217.276 0.758 10 30 BCEERO N#Cc1ccc(N2CC[C@@H](CC[NH3+])C2)nn1 ZINC000723685513 711534055 /nfs/dbraw/zinc/53/40/55/711534055.db2.gz ICGGWBROIOJGIP-SECBINFHSA-N 1 0 217.276 0.523 10 30 BCEERO N#Cc1cncc(N2CC[C@@H](CC[NH3+])C2)n1 ZINC000723685494 711534090 /nfs/dbraw/zinc/53/40/90/711534090.db2.gz HNQYLWMZRUKWBD-SECBINFHSA-N 1 0 217.276 0.523 10 30 BCEERO C[C@@H]1C[NH2+]C[C@H]1CNc1cncc(C#N)n1 ZINC000723782323 711537457 /nfs/dbraw/zinc/53/74/57/711537457.db2.gz QMRGOOFSPOKSAF-BDAKNGLRSA-N 1 0 217.276 0.616 10 30 BCEERO C[C@@H]1CN(c2cnc(C#N)cn2)C[C@H]1CC[NH3+] ZINC000723894879 711543911 /nfs/dbraw/zinc/54/39/11/711543911.db2.gz QMPXHQRULLYHRL-NXEZZACHSA-N 1 0 231.303 0.769 10 30 BCEERO N#Cc1ccc(NCCN2CCC([NH3+])CC2)nn1 ZINC000721856859 711791607 /nfs/dbraw/zinc/79/16/07/711791607.db2.gz AOCUQESZYRYQTA-UHFFFAOYSA-N 1 0 246.318 0.183 10 30 BCEERO C[C@@H]1C[NH2+]C[C@H]1Nc1nccnc1C#N ZINC000721884165 711810890 /nfs/dbraw/zinc/81/08/90/711810890.db2.gz SUBUEDVUUQEYBE-VXNVDRBHSA-N 1 0 203.249 0.368 10 30 BCEERO C=CCN(CC(=O)OCC)C(=O)[C@@H]1CC[NH2+]C1 ZINC000707270808 712167805 /nfs/dbraw/zinc/16/78/05/712167805.db2.gz QRNUNGYQIKMBBX-SNVBAGLBSA-N 1 0 240.303 0.174 10 30 BCEERO C[C@H](C#N)OCC[N@H+](C)C[C@H]1CN(C)CCO1 ZINC000709380234 712220486 /nfs/dbraw/zinc/22/04/86/712220486.db2.gz PMBCEYCKOYWRLO-NEPJUHHUSA-N 1 0 241.335 0.177 10 30 BCEERO C#CCCS(=O)(=O)N[C@@H]1CC[N@@H+](CC)C1 ZINC000710863096 712260243 /nfs/dbraw/zinc/26/02/43/712260243.db2.gz ZEHISIXNEPSCSY-SNVBAGLBSA-N 1 0 230.333 0.023 10 30 BCEERO N#Cc1cnc(NCC2CC([NH3+])C2)cn1 ZINC000715114502 712509820 /nfs/dbraw/zinc/50/98/20/712509820.db2.gz VOXLSLYYCBSINX-UHFFFAOYSA-N 1 0 203.249 0.497 10 30 BCEERO N#Cc1cnccc1NCC1CC([NH3+])C1 ZINC000715123480 712510797 /nfs/dbraw/zinc/51/07/97/712510797.db2.gz RUDGJHHQSQLZBQ-UHFFFAOYSA-N 1 0 202.261 0.524 10 30 BCEERO N#Cc1cnc(NC[C@H]2C[C@H]([NH3+])C2)cn1 ZINC000715133470 712514063 /nfs/dbraw/zinc/51/40/63/712514063.db2.gz VOXLSLYYCBSINX-ZKCHVHJHSA-N 1 0 203.249 0.497 10 30 BCEERO C#CC[C@@H](COC)[NH2+]Cc1cnn(C)c1C ZINC000716927423 712596219 /nfs/dbraw/zinc/59/62/19/712596219.db2.gz BEFGOBSAOFQSDV-LBPRGKRZSA-N 1 0 221.304 0.856 10 30 BCEERO C=CCC1(O)CC[NH+](C[C@@H]2CNC(=O)O2)CC1 ZINC000717397262 712654166 /nfs/dbraw/zinc/65/41/66/712654166.db2.gz IWZVPJLEPLSFRT-JTQLQIEISA-N 1 0 240.303 0.498 10 30 BCEERO C#CC[C@@H](CO)[NH2+]Cc1c(C)nn(C)c1OC ZINC000717758502 712673682 /nfs/dbraw/zinc/67/36/82/712673682.db2.gz ACROUJMXQQDRMJ-JTQLQIEISA-N 1 0 237.303 0.211 10 30 BCEERO C#CCNC(=O)[C@@H]1C[NH2+]C[C@H]1C(F)(F)F ZINC000720732283 712862889 /nfs/dbraw/zinc/86/28/89/712862889.db2.gz KAWIQBUCGAQSCU-RNFRBKRXSA-N 1 0 220.194 0.134 10 30 BCEERO CC[C@H](C)NC(=O)[C@@H](C)[N+]12CCN(CC1)CC2 ZINC000029228470 717117748 /nfs/dbraw/zinc/11/77/48/717117748.db2.gz BKYSUCOVMOGNHR-NWDGAFQWSA-O 1 0 240.371 0.436 10 30 BCEERO CCN(CC)C(=O)[C@@H](C)[N+]12CCN(CC1)CC2 ZINC000078672195 717135454 /nfs/dbraw/zinc/13/54/54/717135454.db2.gz DEVQPPLBRUFACH-GFCCVEGCSA-N 1 0 240.371 0.389 10 30 BCEERO C=CCN(CCO)CC(F)(F)CNC ZINC000685957606 538904715 /nfs/dbraw/zinc/90/47/15/538904715.db2.gz CSIZDMAHTLXUPS-UHFFFAOYSA-N 1 0 208.252 0.321 10 30 BCEERO C[NH+](C)C[C@@H](O)C[C@]1(C#N)CCCOC1 ZINC000309125140 398196474 /nfs/dbraw/zinc/19/64/74/398196474.db2.gz VZIPNNNZNFWGDD-QWRGUYRKSA-N 1 0 212.293 0.619 10 30 BCEERO N#CCC(=O)N[C@H]1C[NH2+]CC[C@@H]1C(F)(F)F ZINC000616569642 538938070 /nfs/dbraw/zinc/93/80/70/538938070.db2.gz BRJJAAJGOYNVMF-BQBZGAKWSA-N 1 0 235.209 0.557 10 30 BCEERO CN/C(=[NH+]\C)S[C@@H]1CCN(C)C1=O ZINC000306656098 361863282 /nfs/dbraw/zinc/86/32/82/361863282.db2.gz ZFQDVLZHPAASSR-ZCFIWIBFSA-N 1 0 201.295 0.156 10 30 BCEERO CC[C@H](N[C@@H]1CCCC[C@@H]1C#N)C(N)=O ZINC000393923258 344004486 /nfs/dbraw/zinc/00/44/86/344004486.db2.gz NJGFQYWGQQQOGR-KXUCPTDWSA-N 1 0 209.293 0.922 10 30 BCEERO CC[C@H](N[C@H]1CCCC[C@@H]1C#N)C(N)=O ZINC000393923264 344004660 /nfs/dbraw/zinc/00/46/60/344004660.db2.gz NJGFQYWGQQQOGR-UTLUCORTSA-N 1 0 209.293 0.922 10 30 BCEERO C#CCC[C@H]([NH3+])[C@H]1CCCCS1(=O)=O ZINC000127829643 398332641 /nfs/dbraw/zinc/33/26/41/398332641.db2.gz JYMIEEYFIOVEDO-VHSXEESVSA-N 1 0 215.318 0.694 10 30 BCEERO CS(=O)(=O)[C@H](C#N)[C@@H]1[NH2+]C[C@@H]2CCC[C@H]21 ZINC000299897770 343609041 /nfs/dbraw/zinc/60/90/41/343609041.db2.gz RWKQVLWZIRAIEI-SGIHWFKDSA-N 1 0 228.317 0.311 10 30 BCEERO CCCN(c1cc(C#N)ncn1)[C@@H]1CC[NH2+]C1 ZINC000379872235 343645032 /nfs/dbraw/zinc/64/50/32/343645032.db2.gz QAIDCLIKEBOERI-LLVKDONJSA-N 1 0 231.303 0.927 10 30 BCEERO [NH3+]C1CCC(NC(=O)C#CBr)CC1 ZINC000307449242 343938007 /nfs/dbraw/zinc/93/80/07/343938007.db2.gz MGIIFPNRXXKJSE-UHFFFAOYSA-N 1 0 245.120 0.728 10 30 BCEERO C=C([C@H](N)c1cnn(C)n1)C(F)(F)F ZINC000307521992 343943691 /nfs/dbraw/zinc/94/36/91/343943691.db2.gz BVJYOSRNWFQHPR-LURJTMIESA-N 1 0 206.171 0.933 10 30 BCEERO C=C[C@H]([NH3+])c1c(Br)nnn1C ZINC000307259910 343920082 /nfs/dbraw/zinc/92/00/82/343920082.db2.gz LEPKZNYHHIVVLM-BYPYZUCNSA-N 1 0 217.070 0.763 10 30 BCEERO CS(=O)(=O)CCN1CCC(C#N)CC1 ZINC000070233022 343949720 /nfs/dbraw/zinc/94/97/20/343949720.db2.gz CYQPYRAPLDIYTJ-UHFFFAOYSA-N 1 0 216.306 0.267 10 30 BCEERO C#CCS(=O)(=O)C[C@H]1CCC[NH2+]C1 ZINC000058259581 166201396 /nfs/dbraw/zinc/20/13/96/166201396.db2.gz WMTDHAMDDYVRLR-VIFPVBQESA-N 1 0 201.291 0.034 10 30 BCEERO C#CCNC(=O)[C@H](C)OCC[C@@H]1CCCC[NH2+]1 ZINC000051861915 187356990 /nfs/dbraw/zinc/35/69/90/187356990.db2.gz CDHMMVRIAAZSIM-RYUDHWBXSA-N 1 0 238.331 0.673 10 30 BCEERO C#CC[NH+]1CCC(N[C@H](C)C(=O)OCC)CC1 ZINC000049370843 187357054 /nfs/dbraw/zinc/35/70/54/187357054.db2.gz VDWFXLZTYPJIIS-LLVKDONJSA-N 1 0 238.331 0.625 10 30 BCEERO C=C(Br)CN1CC[C@H]([NH3+])C1 ZINC000050243952 187357770 /nfs/dbraw/zinc/35/77/70/187357770.db2.gz FLZJKEMKUBLKBU-ZETCQYMHSA-N 1 0 205.099 0.928 10 30 BCEERO CC[N@@H+]1CC[C@@H](Nc2ccnc(C#N)n2)C1 ZINC000389321223 344441641 /nfs/dbraw/zinc/44/16/41/344441641.db2.gz OKGCORVIRLPRFW-SECBINFHSA-N 1 0 217.276 0.276 10 30 BCEERO CN(CC#N)C1CC[NH+](CCn2cccn2)CC1 ZINC000105863306 344471145 /nfs/dbraw/zinc/47/11/45/344471145.db2.gz ZHWBRUQVHOFXSQ-UHFFFAOYSA-N 1 0 247.346 0.803 10 30 BCEERO CCN(c1nccnc1C#N)[C@H]1CCC[NH2+]C1 ZINC000104333202 187292016 /nfs/dbraw/zinc/29/20/16/187292016.db2.gz ZKMPNZYTGMZQAK-JTQLQIEISA-N 1 0 231.303 0.927 10 30 BCEERO N#Cc1ccc(NC[C@@H]2COCC[NH2+]2)cc1 ZINC000221180276 344696422 /nfs/dbraw/zinc/69/64/22/344696422.db2.gz ZYWWURSEGVSHHP-GFCCVEGCSA-N 1 0 217.272 0.959 10 30 BCEERO C[C@H]([NH3+])C#Cc1c(Br)nnn1C ZINC000235489371 344923738 /nfs/dbraw/zinc/92/37/38/344923738.db2.gz CWSJDXNDUNRNCC-YFKPBYRVSA-N 1 0 229.081 0.276 10 30 BCEERO C[C@H](S)C(=O)N1C[C@@H](C)[C@@H]([NH+](C)C)C1 ZINC000235550389 344938335 /nfs/dbraw/zinc/93/83/35/344938335.db2.gz KCPMZXBJYQVHQU-VGMNWLOBSA-N 1 0 216.350 0.713 10 30 BCEERO C#CCN[C@@H](C[NH3+])[C@H](C)NC(=O)OC(C)(C)C ZINC000226201974 345222542 /nfs/dbraw/zinc/22/25/42/345222542.db2.gz AYUAYZBBZLMCHE-UWVGGRQHSA-N 1 0 241.335 0.450 10 30 BCEERO Cc1cc(C#N)nc(N[C@H](C)CC[NH3+])n1 ZINC000308886094 187307203 /nfs/dbraw/zinc/30/72/03/187307203.db2.gz GFLOXTNNUSVAKN-SSDOTTSWSA-N 1 0 205.265 0.806 10 30 BCEERO COC[C@H](O)C[NH2+][C@@H]1CCCC[C@@H]1C#N ZINC000070590272 345788557 /nfs/dbraw/zinc/78/85/57/345788557.db2.gz YETMZOIMGJUQOK-GMTAPVOTSA-N 1 0 212.293 0.666 10 30 BCEERO Cc1ccc(C#N)c(NC[C@@H]2COCC[NH2+]2)n1 ZINC000235844490 345946559 /nfs/dbraw/zinc/94/65/59/345946559.db2.gz ZEKKFJJREMFFLK-LLVKDONJSA-N 1 0 232.287 0.662 10 30 BCEERO N#Cc1ccnc(NC[C@@H]2COCC[NH2+]2)c1 ZINC000236204453 346209866 /nfs/dbraw/zinc/20/98/66/346209866.db2.gz XPEBPKNNEYXZLL-SNVBAGLBSA-N 1 0 218.260 0.354 10 30 BCEERO Cn1nnc(Br)c1C#CCC[NH3+] ZINC000236101748 346195878 /nfs/dbraw/zinc/19/58/78/346195878.db2.gz IMUGLHYJFXOHHL-UHFFFAOYSA-N 1 0 229.081 0.278 10 30 BCEERO C#CCNC(=O)[C@H](C)[NH2+][C@H](C)Cc1ccco1 ZINC000038092864 187318694 /nfs/dbraw/zinc/31/86/94/187318694.db2.gz SGALYQJPVVTCBE-MNOVXSKESA-N 1 0 234.299 0.938 10 30 BCEERO Cc1nc(C#N)sc1[C@@H]1C[NH2+]CCN1 ZINC000669379332 537977409 /nfs/dbraw/zinc/97/74/09/537977409.db2.gz CBZRNDNHUVROKT-ZETCQYMHSA-N 1 0 208.290 0.557 10 30 BCEERO Cc1cc(C#N)nc(N[C@H](C)[C@H](C)[NH3+])n1 ZINC000381825756 346508948 /nfs/dbraw/zinc/50/89/48/346508948.db2.gz WVGLCUNWDOMUNF-JGVFFNPUSA-N 1 0 205.265 0.804 10 30 BCEERO CNC(NC[C@@H]1CCCCS1)=[NH+]N ZINC000164750941 346622750 /nfs/dbraw/zinc/62/27/50/346622750.db2.gz ALONDSJKISLYLZ-ZETCQYMHSA-N 1 0 202.327 0.311 10 30 BCEERO N#Cc1cncc(N2C[C@@H]3CC[C@@H]([NH3+])[C@@H]3C2)n1 ZINC000401513865 346765604 /nfs/dbraw/zinc/76/56/04/346765604.db2.gz NSVBKSNRTSREDA-JMJZKYOTSA-N 1 0 229.287 0.522 10 30 BCEERO C=C[C@@H](C(=O)OC)N1CC[C@@H]([NH+](C)C)C1 ZINC000301048318 346743620 /nfs/dbraw/zinc/74/36/20/346743620.db2.gz QKKVZBREQBUSTC-ZJUUUORDSA-N 1 0 212.293 0.350 10 30 BCEERO Cc1cccc(OCC[NH2+]CC(=O)NCC#N)c1 ZINC000042896357 179168756 /nfs/dbraw/zinc/16/87/56/179168756.db2.gz MZSDFJZLVPPHHS-UHFFFAOYSA-N 1 0 247.298 0.603 10 30 BCEERO CC1(C)CSCC(N=NC(N)=[NH2+])C1 ZINC000251126171 362839866 /nfs/dbraw/zinc/83/98/66/362839866.db2.gz GBKIYDNNKUWQOC-UHFFFAOYSA-N 1 0 200.311 0.989 10 30 BCEERO C[C@@H](CCC#N)[N@H+](C)C[C@@H]1CN(C)CCO1 ZINC000591013470 347606195 /nfs/dbraw/zinc/60/61/95/347606195.db2.gz DKCHQMQHGXSCKK-RYUDHWBXSA-N 1 0 225.336 0.941 10 30 BCEERO N#CCCC[C@@H]([NH3+])C(=O)NCC[C@H]1CCCO1 ZINC000591594713 347674346 /nfs/dbraw/zinc/67/43/46/347674346.db2.gz JDXOBWRDVBAZDA-GHMZBOCLSA-N 1 0 239.319 0.693 10 30 BCEERO N#CCNC(=O)C[NH2+][C@@H]1CCC[C@@H]2C[C@@H]21 ZINC000592182421 347759614 /nfs/dbraw/zinc/75/96/14/347759614.db2.gz SVPJBMLGOALJRR-KXUCPTDWSA-N 1 0 207.277 0.404 10 30 BCEERO C=CCS(=O)(=O)N1CC[C@@H]([NH3+])[C@H](C)C1 ZINC000251595523 362889907 /nfs/dbraw/zinc/88/99/07/362889907.db2.gz CYAIPOXRKRNRSZ-RKDXNWHRSA-N 1 0 218.322 0.171 10 30 BCEERO C=CCCSCCNC(=O)[C@H]([NH3+])COC ZINC000595940962 348410101 /nfs/dbraw/zinc/41/01/01/348410101.db2.gz XBCJFJHWMGDCEU-SECBINFHSA-N 1 0 232.349 0.386 10 30 BCEERO C[C@]1(C#N)CCN(C(=O)[C@@H]2CC[C@@H]([NH3+])C2)C1 ZINC000595980711 348415116 /nfs/dbraw/zinc/41/51/16/348415116.db2.gz JIJGELRVZBFDPH-CKYFFXLPSA-N 1 0 221.304 0.876 10 30 BCEERO C[NH2+]C[C@@H](C)Nc1ncc(C#N)cc1[N+](=O)[O-] ZINC000596032463 348427298 /nfs/dbraw/zinc/42/72/98/348427298.db2.gz LJRFTJSQFSBQQP-SSDOTTSWSA-N 1 0 235.247 0.881 10 30 BCEERO C[NH2+]C[C@H](C)Nc1cc(C)nc(C#N)c1 ZINC000596033129 348428005 /nfs/dbraw/zinc/42/80/05/348428005.db2.gz QXLZNLFKMAQMAI-VIFPVBQESA-N 1 0 204.277 0.703 10 30 BCEERO N#Cc1ccc(NCC[NH2+]C2CC2)nn1 ZINC000308899731 349056583 /nfs/dbraw/zinc/05/65/83/349056583.db2.gz BLZCUVHWIHEWDM-UHFFFAOYSA-N 1 0 203.249 0.512 10 30 BCEERO N#Cc1csc(C[NH2+][C@H]2CCOC[C@@H]2O)c1 ZINC000599013218 349081942 /nfs/dbraw/zinc/08/19/42/349081942.db2.gz YCVQTCXAZVRTRF-QWRGUYRKSA-N 1 0 238.312 0.859 10 30 BCEERO Cc1ncc(N2C[C@H]3C[NH2+][C@H]3C2)cc1C#N ZINC000028866043 180164089 /nfs/dbraw/zinc/16/40/89/180164089.db2.gz JFLNZJYBOCKVHC-PWSUYJOCSA-N 1 0 214.272 0.670 10 30 BCEERO CC(C)NC(=[NH2+])N[C@@H]1C[C@@H]2OCCC[C@H]12 ZINC000262794079 535123593 /nfs/dbraw/zinc/12/35/93/535123593.db2.gz LKTGBUPNLZZXIY-BBBLOLIVSA-N 1 0 211.309 0.867 10 30 BCEERO C[C@@H]1[NH2+]CCC[C@@H]1Nc1cc(C#N)ncn1 ZINC000309396710 350367417 /nfs/dbraw/zinc/36/74/17/350367417.db2.gz GMCLEFYUFURFQJ-WPRPVWTQSA-N 1 0 217.276 0.901 10 30 BCEERO Cc1nn(C)c(NC[C@@H](C)[NH+](C)C)c1C#N ZINC000082583640 180358914 /nfs/dbraw/zinc/35/89/14/180358914.db2.gz JCVWPVMBYBDYKU-MRVPVSSYSA-N 1 0 221.308 0.962 10 30 BCEERO N#C[C@@H]1CCC[C@@H]1[NH2+]C[C@@H]1CNC(=O)C1 ZINC000398337014 351036836 /nfs/dbraw/zinc/03/68/36/351036836.db2.gz KZOLUDCTCPJOHF-UTLUCORTSA-N 1 0 207.277 0.404 10 30 BCEERO C=C1CCN(S(=O)(=O)[C@@H](C)C[NH3+])CC1 ZINC000306790020 351039329 /nfs/dbraw/zinc/03/93/29/351039329.db2.gz UVVNSDJMINZUNE-VIFPVBQESA-N 1 0 218.322 0.315 10 30 BCEERO C[S@@](=O)NCc1cc(C#CC[NH3+])cs1 ZINC000306810125 351064658 /nfs/dbraw/zinc/06/46/58/351064658.db2.gz SVWVLIPWALKPNH-CQSZACIVSA-N 1 0 228.342 0.441 10 30 BCEERO N#Cc1cccc([C@@H]2CN(CCO)CC[NH2+]2)c1 ZINC000616633991 351116056 /nfs/dbraw/zinc/11/60/56/351116056.db2.gz JARLSDGODBUGKQ-ZDUSSCGKSA-N 1 0 231.299 0.497 10 30 BCEERO C=C(Br)CN1CC[C@H]([NH3+])C1=O ZINC000168318316 351376093 /nfs/dbraw/zinc/37/60/93/351376093.db2.gz GSDQRLVCLZFHIW-LURJTMIESA-N 1 0 219.082 0.455 10 30 BCEERO CC#CC[NH2+][C@@H]1CCS(=O)(=O)[C@@H]1C 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OWDAWUPKKIGXAE-UHFFFAOYSA-N 1 0 204.277 0.787 10 30 BCEERO CC[N@@H+]1CC[C@@H](Nc2nccnc2C#N)C1 ZINC000389326756 355966464 /nfs/dbraw/zinc/96/64/64/355966464.db2.gz PHZGYWYSMGFMBD-SECBINFHSA-N 1 0 217.276 0.854 10 30 BCEERO C[C@@H](C[NH3+])CNc1ncc(C#N)cc1[N+](=O)[O-] ZINC000420218643 192194313 /nfs/dbraw/zinc/19/43/13/192194313.db2.gz PORGPGYOIXGZDW-ZETCQYMHSA-N 1 0 235.247 0.868 10 30 BCEERO N#Cc1cc(F)ccc1NC[C@@H]1C[NH2+]C[C@H]1O ZINC000420240654 192184422 /nfs/dbraw/zinc/18/44/22/192184422.db2.gz AFZKFPXUAFZAKM-JOYOIKCWSA-N 1 0 235.262 0.690 10 30 BCEERO N#Cc1ccc(CN2CCO[C@@H]3C[NH2+]C[C@@H]32)cc1 ZINC000420413014 192240379 /nfs/dbraw/zinc/24/03/79/192240379.db2.gz ZGCVYMUGUFALAL-UONOGXRCSA-N 1 0 243.310 0.731 10 30 BCEERO CC[C@@H](C#N)C(=O)N[C@@H]1CC[N@H+](CC)C1 ZINC000389658531 356712020 /nfs/dbraw/zinc/71/20/20/356712020.db2.gz BBFGZTFDHNDEDI-VHSXEESVSA-N 1 0 209.293 0.747 10 30 BCEERO C[C@H]1CC[NH2+]C[C@@H]1Nc1cc(C#N)ncn1 ZINC000389721779 356931218 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412261980 /nfs/dbraw/zinc/26/19/80/412261980.db2.gz BLIDREHRRDFDBX-VHSXEESVSA-N 1 0 230.283 0.395 10 30 BCEERO N#Cc1ccc(NCCC2(C[NH3+])CC2)nn1 ZINC000404814946 412272007 /nfs/dbraw/zinc/27/20/07/412272007.db2.gz AVLXBNTYRQPILG-UHFFFAOYSA-N 1 0 217.276 0.889 10 30 BCEERO N#Cc1cc(NCC2([NH3+])CCCC2)ncn1 ZINC000594694806 412253204 /nfs/dbraw/zinc/25/32/04/412253204.db2.gz UJLNNEFVSQKMHO-UHFFFAOYSA-N 1 0 217.276 1.032 10 30 BCEERO CC(C)[NH2+]CCCNc1nccnc1C#N ZINC000577356781 412300249 /nfs/dbraw/zinc/30/02/49/412300249.db2.gz KERRIXBKSCRVOY-UHFFFAOYSA-N 1 0 219.292 1.148 10 30 BCEERO CN(C(=O)C#Cc1ccccc1)[C@H]1CC[NH2+]C1 ZINC000071310163 172293033 /nfs/dbraw/zinc/29/30/33/172293033.db2.gz QWWQXZVZZVUEAW-ZDUSSCGKSA-N 1 0 228.295 0.858 10 30 BCEERO CN(C(=O)CC[NH3+])c1cccc(C#N)c1 ZINC000020262401 172304319 /nfs/dbraw/zinc/30/43/19/172304319.db2.gz RIPOYHBBTQIIHH-UHFFFAOYSA-N 1 0 203.245 0.870 10 30 BCEERO CN(C)C(=[NH2+])Nc1ccc([N+](=O)[O-])cn1 ZINC000253576911 172350135 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ZINC000035735634 134161960 /nfs/dbraw/zinc/16/19/60/134161960.db2.gz WQBCHFQGVMLIBC-OUAUKWLOSA-N 1 0 224.304 0.281 10 30 BCEERO C#CC[C@@H]([NH3+])[C@H]1CCCCS1(=O)=O ZINC000168596350 357034623 /nfs/dbraw/zinc/03/46/23/357034623.db2.gz JACIOAHIJXKMDU-RKDXNWHRSA-N 1 0 201.291 0.304 10 30 BCEERO C[C@@H]1SC[C@H](C(N)=[NH+]N)S[C@H]1C ZINC000300032310 357174578 /nfs/dbraw/zinc/17/45/78/357174578.db2.gz VEXLYSCNHHYWPJ-HCWXCVPCSA-N 1 0 205.352 0.843 10 30 BCEERO C=CCCC(=O)N1CC[N@@H+](C[C@@H](C)O)[C@H](C)C1 ZINC000174355017 357384192 /nfs/dbraw/zinc/38/41/92/357384192.db2.gz CTIVHLMIXRYGRA-VXGBXAGGSA-N 1 0 240.347 0.866 10 30 BCEERO CCN(CC)C(=[NH2+])NCc1ccnc(OC)n1 ZINC000263202426 535390208 /nfs/dbraw/zinc/39/02/08/535390208.db2.gz XNQPZXDWBNRWJM-UHFFFAOYSA-N 1 0 237.307 0.642 10 30 BCEERO CC#CC[N@@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000173939499 134277008 /nfs/dbraw/zinc/27/70/08/134277008.db2.gz BJNGIBRDTCGAEJ-GFCCVEGCSA-N 1 0 208.305 0.416 10 30 BCEERO CC#CC[N@@H+]1CC[C@H](N2CCOCC2)C1 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387651166 /nfs/dbraw/zinc/65/11/66/387651166.db2.gz ZIRFGSPMQBVMOA-RNJXMRFFSA-N 1 0 202.323 0.691 10 30 BCEERO N#Cc1cnccc1NCC12CC(C1)C[NH2+]2 ZINC000596026382 388400676 /nfs/dbraw/zinc/40/06/76/388400676.db2.gz JAQZLNMUBTXZLG-UHFFFAOYSA-N 1 0 214.272 0.539 10 30 BCEERO C=CCOCC[N@@H+]1C[C@@H](OC)C[C@H]1CO ZINC000339184648 388480083 /nfs/dbraw/zinc/48/00/83/388480083.db2.gz WRMYEKOFQIGHJU-QWRGUYRKSA-N 1 0 215.293 0.271 10 30 BCEERO C[C@@H](C[NH2+]Cc1ccc(C#N)o1)N1CCOCC1 ZINC000174256716 388438268 /nfs/dbraw/zinc/43/82/68/388438268.db2.gz OZUQNNCGCCQQGV-NSHDSACASA-N 1 0 249.314 0.962 10 30 BCEERO C[NH+](C)C[C@@H]1CN(c2cccc(C#N)n2)CCO1 ZINC000122959553 388591240 /nfs/dbraw/zinc/59/12/40/388591240.db2.gz SIRUTUBPJMTIPA-GFCCVEGCSA-N 1 0 246.314 0.720 10 30 BCEERO N#Cc1ccnc([S@](=O)[C@@H]2CCC[NH2+]C2)c1 ZINC000095073367 388591565 /nfs/dbraw/zinc/59/15/65/388591565.db2.gz VHCCVWTYFDHYEG-HWPZZCPQSA-N 1 0 235.312 0.813 10 30 BCEERO CC[N@H+](C)[C@@H]1CCN(c2nccnc2C#N)C1 ZINC000302787118 388627286 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ZINC000252662223 135094349 /nfs/dbraw/zinc/09/43/49/135094349.db2.gz WHUVSNFPGSRHLU-ZJUUUORDSA-N 1 0 207.277 0.453 10 30 BCEERO Cc1ncc(CNC(=[NH2+])NC2CC2)c(=O)[nH]1 ZINC000262274490 135118178 /nfs/dbraw/zinc/11/81/78/135118178.db2.gz UKKLVMYWDGCAKN-UHFFFAOYSA-N 1 0 221.264 0.057 10 30 BCEERO C[C@@H]1CCN(c2nccnc2C#N)C[C@H]1C[NH3+] ZINC000253184769 135123189 /nfs/dbraw/zinc/12/31/89/135123189.db2.gz HMXIPWINUNKZCR-NXEZZACHSA-N 1 0 231.303 0.769 10 30 BCEERO C[C@@H]1[C@@H]([NH3+])CCN1c1cccc(C#N)n1 ZINC000261530901 135158828 /nfs/dbraw/zinc/15/88/28/135158828.db2.gz DLQSVWXQXRSNEC-SCZZXKLOSA-N 1 0 202.261 0.879 10 30 BCEERO C[C@@H]1CN(c2nccc(C#N)n2)[C@H](C)C[NH2+]1 ZINC000261533674 135165991 /nfs/dbraw/zinc/16/59/91/135165991.db2.gz JTKHGGDPSMAOGN-RKDXNWHRSA-N 1 0 217.276 0.535 10 30 BCEERO C[C@H]1[C@H]([NH3+])CCN1c1ccnc(C#N)c1 ZINC000261536381 135171303 /nfs/dbraw/zinc/17/13/03/135171303.db2.gz RMPUFUROCSGEQX-GZMMTYOYSA-N 1 0 202.261 0.879 10 30 BCEERO C[C@@H]1CCN(c2nccc(C#N)n2)C[C@H]1C[NH3+] ZINC000261539742 135178699 /nfs/dbraw/zinc/17/86/99/135178699.db2.gz BJBXPNJVCKHYFO-NXEZZACHSA-N 1 0 231.303 0.769 10 30 BCEERO C[NH+]=C(NCc1cc(C)nc(C)n1)NC1CC1 ZINC000261900346 135261984 /nfs/dbraw/zinc/26/19/84/135261984.db2.gz VVGLDVHYRXYOIZ-UHFFFAOYSA-N 1 0 233.319 0.921 10 30 BCEERO C=CCNC(=[NH2+])NCc1cc(C)nc(C)n1 ZINC000261909145 135262099 /nfs/dbraw/zinc/26/20/99/135262099.db2.gz XRZJFGWHNOGTND-UHFFFAOYSA-N 1 0 219.292 0.684 10 30 BCEERO Cc1nnc2n1C[C@H](CNC(=[NH2+])NC1CC1)CC2 ZINC000262325302 135293369 /nfs/dbraw/zinc/29/33/69/135293369.db2.gz WXKRSCHWKRMCBC-VIFPVBQESA-N 1 0 248.334 0.216 10 30 BCEERO CCc1nc(CCNC2=[NH+]CCN2C)no1 ZINC000262642878 135310234 /nfs/dbraw/zinc/31/02/34/135310234.db2.gz IGBMWYLBJRTZOG-UHFFFAOYSA-N 1 0 223.280 0.066 10 30 BCEERO CN1CC[NH+]=C1NCc1ccnc2ccnn21 ZINC000262649719 135311086 /nfs/dbraw/zinc/31/10/86/135311086.db2.gz KEYXFLIVGRAYPV-UHFFFAOYSA-N 1 0 230.275 0.120 10 30 BCEERO [NH2+]=C(NC[C@@H]1CCCO1)NC[C@@H]1CCC[C@H]1O ZINC000262647930 135311100 /nfs/dbraw/zinc/31/11/00/135311100.db2.gz IZAPINOBSQQCJF-GARJFASQSA-N 1 0 241.335 0.231 10 30 BCEERO Cc1nnc2n1C[C@H](CNC1=[NH+]C[C@H](C)N1)CC2 ZINC000262658209 135311636 /nfs/dbraw/zinc/31/16/36/135311636.db2.gz MDZVGYZCJICYKW-WPRPVWTQSA-N 1 0 248.334 0.086 10 30 BCEERO CC1=CCN(CCNC2=[NH+]C[C@H](C)N2)CC1 ZINC000262660354 135311648 /nfs/dbraw/zinc/31/16/48/135311648.db2.gz MURXVHVNCFNLGA-NSHDSACASA-N 1 0 222.336 0.576 10 30 BCEERO C[C@H]1C[NH+]=C(NCc2ccnc3ccnn32)N1 ZINC000262680714 135312959 /nfs/dbraw/zinc/31/29/59/135312959.db2.gz WAMVLALUHKFMIC-QMMMGPOBSA-N 1 0 230.275 0.167 10 30 BCEERO C=C(C)CNC(=[NH2+])NC[C@H]1CCCC(=O)N1 ZINC000262796295 135318804 /nfs/dbraw/zinc/31/88/04/135318804.db2.gz NOCXSFHZGTVERO-SECBINFHSA-N 1 0 224.308 0.136 10 30 BCEERO C[NH+]=C(NC[C@@H](O)C(F)(F)F)NCC1CC1 ZINC000262796771 135318855 /nfs/dbraw/zinc/31/88/55/135318855.db2.gz PXNINYSBYSEHAB-SSDOTTSWSA-N 1 0 239.241 0.485 10 30 BCEERO CC[NH+]=C(NC1CCC1)N[C@H]1CCC(=O)NC1 ZINC000262806431 135319162 /nfs/dbraw/zinc/31/91/62/135319162.db2.gz SSFJRQNIKCJPPT-JTQLQIEISA-N 1 0 238.335 0.373 10 30 BCEERO Cc1cc(CNC2=[NH+]CCCN2C)nc(C)n1 ZINC000263064851 135330724 /nfs/dbraw/zinc/33/07/24/135330724.db2.gz FZDBOVWHWFAOKQ-UHFFFAOYSA-N 1 0 233.319 0.875 10 30 BCEERO [NH2+]=C(NC[C@@H]1CCCO1)N[C@H]1C[C@@H]1C(F)F ZINC000263181479 135337843 /nfs/dbraw/zinc/33/78/43/135337843.db2.gz VLSMOQNFFUYOTL-FXQIFTODSA-N 1 0 233.262 0.723 10 30 BCEERO CN1CC[NH2+]C[C@@H]1c1noc(C2(C#N)CCC2)n1 ZINC000263297812 135345152 /nfs/dbraw/zinc/34/51/52/135345152.db2.gz WPBHLNDAULCPMM-SECBINFHSA-N 1 0 247.302 0.591 10 30 BCEERO CNC(=[NH2+])N[C@H]1CCN(Cc2ccccc2)C1 ZINC000263960463 135361945 /nfs/dbraw/zinc/36/19/45/135361945.db2.gz JUNGUJPJFANDDB-LBPRGKRZSA-N 1 0 232.331 0.795 10 30 BCEERO C=CCOCC[NH2+][C@@H]1CCC(=O)N[C@@H]1C ZINC000293972744 135377488 /nfs/dbraw/zinc/37/74/88/135377488.db2.gz DDZRBIPJJXLVKZ-NXEZZACHSA-N 1 0 212.293 0.446 10 30 BCEERO CC#CC[N@@H+]1C[C@@H](C(N)=O)[C@H](C(F)(F)F)C1 ZINC000299743800 398122338 /nfs/dbraw/zinc/12/23/38/398122338.db2.gz MIHFSWNXUVSNOT-HTQZYQBOSA-N 1 0 234.221 0.605 10 30 BCEERO C#CCNC(=O)COc1cccc(CC[NH3+])c1 ZINC000037721196 166173138 /nfs/dbraw/zinc/17/31/38/166173138.db2.gz VWHFFEXGEFRUSM-UHFFFAOYSA-N 1 0 232.283 0.316 10 30 BCEERO C#CCNC(=O)[C@@H](C)[NH2+][C@H](C)c1ccncc1 ZINC000035693325 166182612 /nfs/dbraw/zinc/18/26/12/166182612.db2.gz HITRTWVQKNQTKK-GHMZBOCLSA-N 1 0 231.299 0.870 10 30 BCEERO C#CCNC(=O)[C@@H](C)[NH2+]CCc1ccccc1 ZINC000020364232 166182938 /nfs/dbraw/zinc/18/29/38/166182938.db2.gz ABWIFWCSPWOKDY-GFCCVEGCSA-N 1 0 230.311 0.957 10 30 BCEERO C#CC[C@H]([NH3+])C(=O)NCCc1ccccc1F ZINC000083360871 166206213 /nfs/dbraw/zinc/20/62/13/166206213.db2.gz UNMDJQLHZNZQCH-LBPRGKRZSA-N 1 0 234.274 0.835 10 30 BCEERO C#CC[C@H]([NH3+])C(=O)NCCc1ccc(OC)cc1 ZINC000083375288 166206552 /nfs/dbraw/zinc/20/65/52/166206552.db2.gz XOFRRKDBTQIRHH-ZDUSSCGKSA-N 1 0 246.310 0.705 10 30 BCEERO C=CCN(C(=O)[C@H]1C[C@@H](O)C[NH2+]1)C1CCCC1 ZINC000037817678 166313331 /nfs/dbraw/zinc/31/33/31/166313331.db2.gz WNRPEMNGLVBOFH-VXGBXAGGSA-N 1 0 238.331 0.666 10 30 BCEERO C=CCN(C)C(=O)[C@H]([NH2+]C)c1cnn(C)c1 ZINC000262345067 166321390 /nfs/dbraw/zinc/32/13/90/166321390.db2.gz IKNVKFARHRYMBM-SNVBAGLBSA-N 1 0 222.292 0.325 10 30 BCEERO C=CCN(Cc1ccncc1)C(=O)CC[NH3+] ZINC000032013411 166348281 /nfs/dbraw/zinc/34/82/81/166348281.db2.gz SOCVIPANGBEOBJ-UHFFFAOYSA-N 1 0 219.288 0.945 10 30 BCEERO C=CCN1CCN(C(=O)[C@@H]2C[NH2+]C[C@@H]2C)CC1 ZINC000104225655 166354771 /nfs/dbraw/zinc/35/47/71/166354771.db2.gz GJAFGQQPFMFKOL-NWDGAFQWSA-N 1 0 237.347 0.172 10 30 BCEERO C=CCN1CCN(C(=O)C(C)(C)[NH2+]C)CC1 ZINC000061318193 166354972 /nfs/dbraw/zinc/35/49/72/166354972.db2.gz NIWVMSKLPBJGBD-UHFFFAOYSA-N 1 0 225.336 0.315 10 30 BCEERO C=CCN1CCN(CC=C)[C@@H](C2=[NH+]CCN2)C1 ZINC000169368440 166356761 /nfs/dbraw/zinc/35/67/61/166356761.db2.gz IGKWSRWDQLIUPW-GFCCVEGCSA-N 1 0 234.347 0.346 10 30 BCEERO C=CCN1CCN(C(=O)C(C)(C)[NH3+])CC1 ZINC000040924853 166356808 /nfs/dbraw/zinc/35/68/08/166356808.db2.gz YKWTZJFWWIAKAE-UHFFFAOYSA-N 1 0 211.309 0.054 10 30 BCEERO C=CCNC(=O)CN1CCC[C@H]1[C@@H]1CCC[NH2+]1 ZINC000051360029 166367032 /nfs/dbraw/zinc/36/70/32/166367032.db2.gz YLQQJWKLJLXSLE-RYUDHWBXSA-N 1 0 237.347 0.505 10 30 BCEERO C=CCNC(=O)[C@H](C)N(CCC)[C@@H]1CC[NH2+]C1 ZINC000071332078 166387670 /nfs/dbraw/zinc/38/76/70/166387670.db2.gz YWJJNHVPPZCNFH-NWDGAFQWSA-N 1 0 239.363 0.751 10 30 BCEERO C=CCNC1=[NH+][C@@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000067335377 166396616 /nfs/dbraw/zinc/39/66/16/166396616.db2.gz XDBZARBOKLGVLA-RQJHMYQMSA-N 1 0 232.330 0.030 10 30 BCEERO Cc1cc(C#N)nc(NCCC[NH2+]C(C)C)n1 ZINC000565530393 410709646 /nfs/dbraw/zinc/70/96/46/410709646.db2.gz LDDWCSCNKVMGLI-UHFFFAOYSA-N 1 0 233.319 1.457 10 30 BCEERO CC(C)N[C@@H](C#N)CCN1CCC[N@H+](C)CC1 ZINC000062369467 167129483 /nfs/dbraw/zinc/12/94/83/167129483.db2.gz UMGPMLBIZKLARW-CYBMUJFWSA-N 1 0 238.379 0.904 10 30 BCEERO C=CCCNC(=O)[C@@]1(COC)CCC[NH2+]1 ZINC000659336691 411397273 /nfs/dbraw/zinc/39/72/73/411397273.db2.gz BSYOFVNFBBIIPI-NSHDSACASA-N 1 0 212.293 0.447 10 30 BCEERO CCNC(=O)CC[NH+]1CCC(=NO)CC1 ZINC000051759879 170051076 /nfs/dbraw/zinc/05/10/76/170051076.db2.gz JFYLTFNGOKLNNZ-UHFFFAOYSA-N 1 0 213.281 0.439 10 30 BCEERO CCNC(=O)Nc1cccc(C#CC[NH3+])n1 ZINC000037471313 170085420 /nfs/dbraw/zinc/08/54/20/170085420.db2.gz HRZLLGPXCRQPHN-UHFFFAOYSA-N 1 0 218.260 0.533 10 30 BCEERO CCNC(=O)c1cncc(C#CC[NH3+])c1 ZINC000049629258 170104722 /nfs/dbraw/zinc/10/47/22/170104722.db2.gz CFKRCNXFIKAZEM-UHFFFAOYSA-N 1 0 203.245 0.142 10 30 BCEERO CC[NH2+]CCOc1ncc([N+](=O)[O-])cc1C#N ZINC000051869118 170116794 /nfs/dbraw/zinc/11/67/94/170116794.db2.gz QMKDZFBWAZHTEF-UHFFFAOYSA-N 1 0 236.231 0.850 10 30 BCEERO CCN[C@@H](C#N)CC[NH+](CCOC)CCOC ZINC000062437520 170137684 /nfs/dbraw/zinc/13/76/84/170137684.db2.gz JMDDCNPEEXVVFK-GFCCVEGCSA-N 1 0 243.351 0.473 10 30 BCEERO CCN[C@@H](C#N)CN1CC[C@H]([NH+]2CCCC2)C1 ZINC000062968598 170138276 /nfs/dbraw/zinc/13/82/76/170138276.db2.gz ULLNOBNRGYTQQI-STQMWFEESA-N 1 0 236.363 0.658 10 30 BCEERO CCN[C@@](C)(C#N)CCN1CC[N@H+](C)[C@H](C)C1 ZINC000104131176 170154830 /nfs/dbraw/zinc/15/48/30/170154830.db2.gz YZNAOCWZYCWLIS-CHWSQXEVSA-N 1 0 238.379 0.904 10 30 BCEERO CCN[C@H](C#N)CN1CC[NH+]([C@H](C)CC)CC1 ZINC000055070045 170155878 /nfs/dbraw/zinc/15/58/78/170155878.db2.gz GTXNXTATTJPFHY-CHWSQXEVSA-N 1 0 238.379 0.904 10 30 BCEERO CCN[C@](C)(C#N)CCN1CC[N@H+](C)[C@H](C)C1 ZINC000104131174 170169819 /nfs/dbraw/zinc/16/98/19/170169819.db2.gz YZNAOCWZYCWLIS-OLZOCXBDSA-N 1 0 238.379 0.904 10 30 BCEERO CCOCC(=O)NCc1ccc(C#CC[NH3+])cc1 ZINC000049586258 170344621 /nfs/dbraw/zinc/34/46/21/170344621.db2.gz ZCWHMGALYGYOIE-UHFFFAOYSA-N 1 0 246.310 0.650 10 30 BCEERO CCOCC(=O)NCc1cccc(C#CC[NH3+])c1 ZINC000049586483 170345587 /nfs/dbraw/zinc/34/55/87/170345587.db2.gz LNPISVFMQWKJPA-UHFFFAOYSA-N 1 0 246.310 0.650 10 30 BCEERO C[C@@H](CC[NH3+])Nc1nccc(C#N)c1[N+](=O)[O-] ZINC000336705374 411814982 /nfs/dbraw/zinc/81/49/82/411814982.db2.gz KZVJAPSJRBTVDE-ZETCQYMHSA-N 1 0 235.247 1.011 10 30 BCEERO C[C@@H](Nc1nccc(C#N)c1[N+](=O)[O-])[C@H](C)[NH3+] ZINC000394443859 411829973 /nfs/dbraw/zinc/82/99/73/411829973.db2.gz DGRHCELXEUDQGN-NKWVEPMBSA-N 1 0 235.247 1.009 10 30 BCEERO C[N@@H+]1CC[C@@H](Oc2cc(N)ncc2C#N)C1 ZINC000584633212 411895147 /nfs/dbraw/zinc/89/51/47/411895147.db2.gz WEXAADVAVBAXPC-SECBINFHSA-N 1 0 218.260 0.618 10 30 BCEERO CC[C@H](C)NC(=O)c1cncc(C#CC[NH3+])c1 ZINC000049629246 171338200 /nfs/dbraw/zinc/33/82/00/171338200.db2.gz GRGYCHXLFVYPIO-JTQLQIEISA-N 1 0 231.299 0.920 10 30 BCEERO C[C@H](CCC[NH3+])Nc1ccc(C#N)cn1 ZINC000336665139 412197324 /nfs/dbraw/zinc/19/73/24/412197324.db2.gz DBVSVSITVKYKFE-SECBINFHSA-N 1 0 204.277 1.493 10 30 BCEERO N#Cc1ccc(N[C@H](CC[NH3+])C(F)F)nc1 ZINC000383462087 412274027 /nfs/dbraw/zinc/27/40/27/412274027.db2.gz JYFCRSPSICJQRG-MRVPVSSYSA-N 1 0 226.230 1.348 10 30 BCEERO CCn1cc(C[N@H+](C)[C@@H](C)C/C(N)=N/O)cn1 ZINC000063089720 172161675 /nfs/dbraw/zinc/16/16/75/172161675.db2.gz HDCKROUBDPLEMN-VIFPVBQESA-N 1 0 239.323 0.860 10 30 BCEERO CN(C(=O)c1ccc(C#N)cn1)[C@@H]1CCC[NH2+]C1 ZINC000104205449 172339019 /nfs/dbraw/zinc/33/90/19/172339019.db2.gz ROBZPCVGGSHTKY-LLVKDONJSA-N 1 0 244.298 0.777 10 30 BCEERO CN(C)C(=O)CNC1=[NH+]CCCS1 ZINC000037225649 172354777 /nfs/dbraw/zinc/35/47/77/172354777.db2.gz ZWBCFCQDDLOBQU-UHFFFAOYSA-N 1 0 201.295 0.157 10 30 BCEERO CN(C)C(=O)c1ccc(C#CC[NH3+])cc1 ZINC000037473235 172389820 /nfs/dbraw/zinc/38/98/20/172389820.db2.gz BMDJDCPTQGXWGF-UHFFFAOYSA-N 1 0 202.257 0.699 10 30 BCEERO C[NH+](C)[C@H]1CCN(c2ccc(/C(N)=N/O)cc2)C1 ZINC000062965818 172540711 /nfs/dbraw/zinc/54/07/11/172540711.db2.gz WPLSSHZPPJTIDZ-LBPRGKRZSA-N 1 0 248.330 0.921 10 30 BCEERO CNC(=O)CC[NH2+][C@@H]1CCCC[C@H]1C#N ZINC000054828121 173260534 /nfs/dbraw/zinc/26/05/34/173260534.db2.gz DEZFQPBKVNLKKQ-VHSXEESVSA-N 1 0 209.293 0.794 10 30 BCEERO C[NH2+]CC(=O)NCc1ccc(C#N)cc1 ZINC000037748547 173330423 /nfs/dbraw/zinc/33/04/23/173330423.db2.gz ZGPNSVIGLCPKLH-UHFFFAOYSA-N 1 0 203.245 0.394 10 30 BCEERO C[NH2+]C[C@H](O)CN(CCC#N)c1ccccc1 ZINC000019864133 173376343 /nfs/dbraw/zinc/37/63/43/173376343.db2.gz VRIISASYIKILQV-ZDUSSCGKSA-N 1 0 233.315 0.987 10 30 BCEERO C[NH2+]C[C@H]1CCCCN1CC(=O)NCCC#N ZINC000063168533 173378018 /nfs/dbraw/zinc/37/80/18/173378018.db2.gz AQSBPFUQQNGGSX-LLVKDONJSA-N 1 0 238.335 0.090 10 30 BCEERO COCC(=O)N[C@@H](C)c1cccc(C#CC[NH3+])c1 ZINC000049587256 174053700 /nfs/dbraw/zinc/05/37/00/174053700.db2.gz NPBWIDMACJQRSI-NSHDSACASA-N 1 0 246.310 0.820 10 30 BCEERO COCC[NH+](CCCC/C(N)=N\O)CCOC ZINC000049580255 174290627 /nfs/dbraw/zinc/29/06/27/174290627.db2.gz ANZGQXBSJZNYRU-UHFFFAOYSA-N 1 0 247.339 0.498 10 30 BCEERO COCCN1CC[C@H]([NH2+][C@@H]2CCC[C@@H]2C#N)C1 ZINC000328279384 174315142 /nfs/dbraw/zinc/31/51/42/174315142.db2.gz RMWCHZMAGHLHLU-FRRDWIJNSA-N 1 0 237.347 0.989 10 30 BCEERO COCC[NH2+]CCNc1cc(C#N)cc(C)n1 ZINC000161792424 174333910 /nfs/dbraw/zinc/33/39/10/174333910.db2.gz ACMGIDSSNOGHSS-UHFFFAOYSA-N 1 0 234.303 0.910 10 30 BCEERO COc1ccc(C#CC[NH3+])cc1Cn1cncn1 ZINC000049610061 175051184 /nfs/dbraw/zinc/05/11/84/175051184.db2.gz JVMWSAYVVPOAMJ-UHFFFAOYSA-N 1 0 242.282 0.645 10 30 BCEERO COc1ccc(C(=O)N2CC[NH2+]CC2)cc1C#N ZINC000049475061 175057090 /nfs/dbraw/zinc/05/70/90/175057090.db2.gz QCTZMPDHRWENLZ-UHFFFAOYSA-N 1 0 245.282 0.612 10 30 BCEERO C[C@@H]1CCN(CC#CC[NH+]2CCCC2)C1=O ZINC000013726873 176167521 /nfs/dbraw/zinc/16/75/21/176167521.db2.gz RBHAGHKWJLVUQN-GFCCVEGCSA-N 1 0 220.316 0.954 10 30 BCEERO C[C@@H]1C[C@H]1NC(=O)c1cncc(C#CC[NH3+])c1 ZINC000052299653 176446004 /nfs/dbraw/zinc/44/60/04/176446004.db2.gz NIMVOBGKDKQXPH-BXKDBHETSA-N 1 0 229.283 0.530 10 30 BCEERO C[C@H]([NH3+])Cc1ccc(OCC(=O)NCC#N)cc1 ZINC000037723660 176761457 /nfs/dbraw/zinc/76/14/57/176761457.db2.gz ZZTGBMPERCVUJL-JTQLQIEISA-N 1 0 247.298 0.595 10 30 BCEERO C[C@H]1C[N@H+](CC[C@](C)(N)C#N)CCCO1 ZINC000061933053 177253675 /nfs/dbraw/zinc/25/36/75/177253675.db2.gz QAAZPUKWLULYTD-QWRGUYRKSA-N 1 0 211.309 0.728 10 30 BCEERO C[C@H]1CN(c2cccc(C#N)n2)C[C@@H]1[NH3+] ZINC000235676220 177277393 /nfs/dbraw/zinc/27/73/93/177277393.db2.gz SOSHLVZOWUSABH-WPRPVWTQSA-N 1 0 202.261 0.737 10 30 BCEERO C[C@H]1CN(c2ccnc(C#N)c2)C[C@@H]1[NH3+] ZINC000235690078 177277437 /nfs/dbraw/zinc/27/74/37/177277437.db2.gz PMCLKVQYPPGIQN-KWQFWETISA-N 1 0 202.261 0.737 10 30 BCEERO Cc1cc(N[C@H](C)CC[NH3+])c(C#N)cn1 ZINC000398951644 267301271 /nfs/dbraw/zinc/30/12/71/267301271.db2.gz CGNFXLUAOYUXDL-MRVPVSSYSA-N 1 0 204.277 0.833 10 30 BCEERO C=C[C@@H](C)NC(=O)C1(C[NH3+])CCOCC1 ZINC000229225921 487894426 /nfs/dbraw/zinc/89/44/26/487894426.db2.gz NXCKRVOXAWBFRH-SECBINFHSA-N 1 0 212.293 0.433 10 30 BCEERO C[C@@H]([NH3+])C[C@@H](C)Nc1cc(C#N)ncn1 ZINC000320663095 323571199 /nfs/dbraw/zinc/57/11/99/323571199.db2.gz IJAMSFMYVNZPSI-HTQZYQBOSA-N 1 0 205.265 0.886 10 30 BCEERO C=C1CCN(C(=O)[C@H]2C[NH2+]CCOC2)CC1 ZINC000653174138 487959129 /nfs/dbraw/zinc/95/91/29/487959129.db2.gz GQTGYKVVEKEBDN-NSHDSACASA-N 1 0 224.304 0.401 10 30 BCEERO C=CCOCC(=O)N[C@@H]1CCC[NH2+][C@H]1C ZINC000261551625 325571778 /nfs/dbraw/zinc/57/17/78/325571778.db2.gz QPSATAYEURDTHV-VHSXEESVSA-N 1 0 212.293 0.446 10 30 BCEERO COCC#CC[N@@H+]1CCC[C@H]1CCCO ZINC000677819012 488133770 /nfs/dbraw/zinc/13/37/70/488133770.db2.gz ZOPFJCCHQXOJLE-LBPRGKRZSA-N 1 0 211.305 0.873 10 30 BCEERO C[C@@H]1CN(c2nccnc2C#N)C[C@@]1(C)C[NH3+] ZINC000383379071 487856254 /nfs/dbraw/zinc/85/62/54/487856254.db2.gz AONIUNYDWWRGQK-BXKDBHETSA-N 1 0 231.303 0.769 10 30 BCEERO C=C1CCN(C(=O)[C@]2(COC)CCC[NH2+]2)CC1 ZINC000653174249 491127983 /nfs/dbraw/zinc/12/79/83/491127983.db2.gz WBAAWSGIQKJFEL-CYBMUJFWSA-N 1 0 238.331 0.934 10 30 BCEERO C=CCNC(=O)c1cc(C2CC[NH2+]CC2)n[nH]1 ZINC000229006352 518932211 /nfs/dbraw/zinc/93/22/11/518932211.db2.gz KHHBBQUAIWYYFM-UHFFFAOYSA-N 1 0 234.303 0.793 10 30 BCEERO CC(C)(C)NC(=[NH2+])NC[C@@H]1CCCC(=O)N1 ZINC000262840668 534662188 /nfs/dbraw/zinc/66/21/88/534662188.db2.gz REDGATVVGRNDFF-QMMMGPOBSA-N 1 0 226.324 0.358 10 30 BCEERO CC(C)(C)NC(=[NH2+])NC[C@H]1CCCC(=O)N1 ZINC000262840666 534662594 /nfs/dbraw/zinc/66/25/94/534662594.db2.gz REDGATVVGRNDFF-MRVPVSSYSA-N 1 0 226.324 0.358 10 30 BCEERO C=CCCS(=O)(=O)N1CC[C@@H]([NH3+])C(C)(C)C1 ZINC000261623525 534785330 /nfs/dbraw/zinc/78/53/30/534785330.db2.gz CKVTZYXXLPFOIT-SNVBAGLBSA-N 1 0 246.376 0.952 10 30 BCEERO C=CCCS(=O)(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000120310877 534785688 /nfs/dbraw/zinc/78/56/88/534785688.db2.gz SEVDLZRHJVUOKD-JTQLQIEISA-N 1 0 232.349 0.528 10 30 BCEERO C=CCC[C@H](O)C[NH2+][C@H]1CCC(=O)N[C@@H]1C ZINC000282253564 534806582 /nfs/dbraw/zinc/80/65/82/534806582.db2.gz GSFUSPCLPXDFIO-VWYCJHECSA-N 1 0 226.320 0.570 10 30 BCEERO C=CCOCC(=O)N1CC[C@@H](C)C[C@@H]1C[NH3+] ZINC000261857178 534869203 /nfs/dbraw/zinc/86/92/03/534869203.db2.gz RCDDOPWTWUOTRY-GHMZBOCLSA-N 1 0 226.320 0.775 10 30 BCEERO C=CCOCC(=O)N[C@H]1CCC[C@H]1C[NH3+] ZINC000261590495 534870565 /nfs/dbraw/zinc/87/05/65/534870565.db2.gz UOKUSFHNQPQAKA-UWVGGRQHSA-N 1 0 212.293 0.433 10 30 BCEERO C=C(C)CS(=O)(=O)N[C@H]1CCC[N@@H+](CC)C1 ZINC000189420161 526687961 /nfs/dbraw/zinc/68/79/61/526687961.db2.gz BVLRZZGZJZWRKM-NSHDSACASA-N 1 0 246.376 0.966 10 30 BCEERO CC[NH+]=C(NC[C@@H]1CCOC1)N[C@@H]1C[C@@H]1C ZINC000262764034 535262942 /nfs/dbraw/zinc/26/29/42/535262942.db2.gz GDINGEDVQQDPFA-GARJFASQSA-N 1 0 225.336 0.986 10 30 BCEERO CC(C)[C@@H]1OCC[C@H]1CNC1=[NH+]CCN1C ZINC000262676727 535299445 /nfs/dbraw/zinc/29/94/45/535299445.db2.gz UHMIYRIKGQURHB-QWRGUYRKSA-N 1 0 225.336 0.939 10 30 BCEERO CNC(=[NH2+])N[C@H]1COc2ccc(F)cc21 ZINC000262422131 536305639 /nfs/dbraw/zinc/30/56/39/536305639.db2.gz RCTSOBHORBUETI-QMMMGPOBSA-N 1 0 209.224 0.793 10 30 BCEERO CN1CCCc2cc(C(N)=[NH+]N)ccc21 ZINC000050286246 536395466 /nfs/dbraw/zinc/39/54/66/536395466.db2.gz WVHIHGPFCUDLPU-UHFFFAOYSA-N 1 0 204.277 0.648 10 30 BCEERO Cc1ccnc(NC[C@@H]2C[NH2+]CCO2)c1C#N ZINC000134268989 591907513 /nfs/dbraw/zinc/90/75/13/591907513.db2.gz BXFXTTKMRGOMQO-JTQLQIEISA-N 1 0 232.287 0.662 10 30 BCEERO C=CCN(CC=C)C(=O)CN1C[C@H]([NH3+])[C@@H](C)C1 ZINC000235575905 632056438 /nfs/dbraw/zinc/05/64/38/632056438.db2.gz JDLVMBNSSNKWRT-RYUDHWBXSA-N 1 0 237.347 0.466 10 30 BCEERO N#Cc1cnc(N2CCCC[C@H]2C[NH3+])cn1 ZINC000070581500 632590373 /nfs/dbraw/zinc/59/03/73/632590373.db2.gz AOKRBOYYNXSVHO-JTQLQIEISA-N 1 0 217.276 0.666 10 30 BCEERO C#CCC[NH2+]Cc1ccc(OCC(N)=O)cc1 ZINC000070246152 636028093 /nfs/dbraw/zinc/02/80/93/636028093.db2.gz GXZMWNFXHNUXGO-UHFFFAOYSA-N 1 0 232.283 0.664 10 30 BCEERO C[C@H]([NH2+]CC(=O)NCCC#N)[C@@H]1CCCO1 ZINC000035735859 634078842 /nfs/dbraw/zinc/07/88/42/634078842.db2.gz BOSRYJQOMVWFNN-UWVGGRQHSA-N 1 0 225.292 0.173 10 30 BCEERO N#Cc1cccc(N2CCC[C@H]2C[NH3+])n1 ZINC000168989599 636653169 /nfs/dbraw/zinc/65/31/69/636653169.db2.gz VWQHZUNHTXOPLM-JTQLQIEISA-N 1 0 202.261 0.881 10 30 BCEERO N#C[C@@H]1CCC[C@H]1[NH2+]C[C@@H]1COCCO1 ZINC000054825946 640413331 /nfs/dbraw/zinc/41/33/31/640413331.db2.gz SNJPXEZGJSGLFD-HBNTYKKESA-N 1 0 210.277 0.684 10 30 BCEERO C#CCCCNC(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000173917565 641217085 /nfs/dbraw/zinc/21/70/85/641217085.db2.gz WLZITVYYXNCDHB-NSHDSACASA-N 1 0 223.320 0.745 10 30 BCEERO N#Cc1cccc(NC[C@@H]2CC[NH2+]C2)n1 ZINC000082304008 644366670 /nfs/dbraw/zinc/36/66/70/644366670.db2.gz SNDPDFQCNGJIDM-SECBINFHSA-N 1 0 202.261 0.975 10 30 BCEERO C#C[C@@H](C)NC(=O)N[C@H]1CCC[N@@H+](CC)C1 ZINC000248515396 644683624 /nfs/dbraw/zinc/68/36/24/644683624.db2.gz FXDSXIZDHLCOQF-MNOVXSKESA-N 1 0 223.320 0.792 10 30 BCEERO C[C@@H](C#N)OCC[N@@H+]1C[C@@H](C)[C@H](CO)C1 ZINC000708659329 712196148 /nfs/dbraw/zinc/19/61/48/712196148.db2.gz RKBHXRJYOANWPX-VWYCJHECSA-N 1 0 212.293 0.475 10 30 BCEERO COCC#CC[N@@H+]1CCC[C@@H](C(=O)OC)C1 ZINC000611194809 712345419 /nfs/dbraw/zinc/34/54/19/712345419.db2.gz QDUMIWWLJFOUOJ-LLVKDONJSA-N 1 0 225.288 0.521 10 30 BCEERO N#Cc1cncc(N2CC[C@H](CC[NH3+])C2)n1 ZINC000723685495 711533720 /nfs/dbraw/zinc/53/37/20/711533720.db2.gz HNQYLWMZRUKWBD-VIFPVBQESA-N 1 0 217.276 0.523 10 30 BCEERO N#CCCNC(=O)C[N@H+]1CCC[C@H]1CCCO ZINC000052762352 711636691 /nfs/dbraw/zinc/63/66/91/711636691.db2.gz MYKSBBKEWCVSEH-NSHDSACASA-N 1 0 239.319 0.253 10 30 BCEERO CC1(C)C[NH2+]C[C@@H]1Nc1cnc(C#N)cn1 ZINC000721937025 711941163 /nfs/dbraw/zinc/94/11/63/711941163.db2.gz CPINWICJPGDENI-VIFPVBQESA-N 1 0 217.276 0.758 10 30 BCEERO N#Cc1cnccc1NC[C@H]1C[C@@H]([NH3+])C1 ZINC000715132883 712514112 /nfs/dbraw/zinc/51/41/12/712514112.db2.gz RUDGJHHQSQLZBQ-WAAGHKOSSA-N 1 0 202.261 0.524 10 30 BCEERO CC#CC[C@H](CO)[NH2+][C@@H]1CO[C@H](C2CC2)C1 ZINC000717761982 712674393 /nfs/dbraw/zinc/67/43/93/712674393.db2.gz SMYQHFSOGFJWFE-AGIUHOORSA-N 1 0 223.316 0.918 10 30 BCEERO C[NH2+]CCN(c1cnc(C#N)cn1)C(C)C ZINC000720796883 712866407 /nfs/dbraw/zinc/86/64/07/712866407.db2.gz ARPYTOWZEYWGFD-UHFFFAOYSA-N 1 0 219.292 0.782 10 30 BCEERO CCC(C=O)(CC)C[NH+]1CCN(CCO)CC1 ZINC000051175064 168311635 /nfs/dbraw/zinc/31/16/35/168311635.db2.gz HIZWJAMLCAUGII-UHFFFAOYSA-N 1 0 242.363 0.602 10 30 BCEERO N[NH+]=C(N)NCc1ccc(Br)o1 ZINC000306675307 398169133 /nfs/dbraw/zinc/16/91/33/398169133.db2.gz SFLAKBCZOYCPRK-UHFFFAOYSA-N 1 0 233.069 0.320 10 30 BCEERO C[C@H](S)C(=O)N(C)[C@@H]1CC[N@H+](C)C1 ZINC000306798640 398202539 /nfs/dbraw/zinc/20/25/39/398202539.db2.gz MDFFUPJEJVYLPU-JGVFFNPUSA-N 1 0 202.323 0.467 10 30 BCEERO C=C[C@@H](C)NC(=O)[C@H]([NH3+])C1CCOCC1 ZINC000381211859 398235563 /nfs/dbraw/zinc/23/55/63/398235563.db2.gz HGUCXBWTDAIPCR-PSASIEDQSA-N 1 0 212.293 0.431 10 30 BCEERO C[C@H]([NH3+])C[C@H](C)Nc1nccnc1C#N ZINC000320528977 342734493 /nfs/dbraw/zinc/73/44/93/342734493.db2.gz NMSRDMPEYXJYFJ-YUMQZZPRSA-N 1 0 205.265 0.886 10 30 BCEERO COC[C@H](C)[NH2+][C@@H](C)C(=O)N(C)CCC#N ZINC000309678831 342784635 /nfs/dbraw/zinc/78/46/35/342784635.db2.gz YXHFXXMIVWSJKM-UWVGGRQHSA-N 1 0 227.308 0.371 10 30 BCEERO CC#CC[NH2+][C@H]1CCN(S(C)(=O)=O)C[C@H]1C ZINC000390160771 539020473 /nfs/dbraw/zinc/02/04/73/539020473.db2.gz ZMKFRHUSTCJJSN-MNOVXSKESA-N 1 0 244.360 0.269 10 30 BCEERO C#C[C@H](CC)NC(=O)[C@H]1CSCC[NH2+]1 ZINC000229984720 342861057 /nfs/dbraw/zinc/86/10/57/342861057.db2.gz SPFJRGIESIQVQO-RKDXNWHRSA-N 1 0 212.318 0.219 10 30 BCEERO C#C[C@H](CC)NC(=O)[C@@H]1CSCC[NH2+]1 ZINC000229984711 342861171 /nfs/dbraw/zinc/86/11/71/342861171.db2.gz SPFJRGIESIQVQO-BDAKNGLRSA-N 1 0 212.318 0.219 10 30 BCEERO CN1CCO[C@H](C[N@H+](C)CC2(CC#N)CC2)C1 ZINC000602776141 349728383 /nfs/dbraw/zinc/72/83/83/349728383.db2.gz RAWTYKIWTWHQRL-LBPRGKRZSA-N 1 0 237.347 0.943 10 30 BCEERO C#CCNC(=O)[C@@H](C)[NH2+][C@H](C)CN1CCCC1 ZINC000049165252 166182068 /nfs/dbraw/zinc/18/20/68/166182068.db2.gz HWORPJSAOSYQHX-VXGBXAGGSA-N 1 0 237.347 0.198 10 30 BCEERO N#CCCOCC[N@H+]1CC[C@H](CCO)C1 ZINC000339004662 136271413 /nfs/dbraw/zinc/27/14/13/136271413.db2.gz BVRQCPWODXXXMG-LLVKDONJSA-N 1 0 212.293 0.621 10 30 BCEERO C#CCNC(=O)[C@@H](C)[NH2+]CCCOCC ZINC000034938534 166182908 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CC(C)[C@@H](C#N)C(=O)NCC[NH+]1CCCC1 ZINC000054134196 167340905 /nfs/dbraw/zinc/34/09/05/167340905.db2.gz VMIIZAGRTWDNRM-LLVKDONJSA-N 1 0 223.320 0.994 10 30 BCEERO CCN(CCO)C(=O)c1ccccc1C#CC[NH3+] ZINC000037900617 169851432 /nfs/dbraw/zinc/85/14/32/169851432.db2.gz HGMQBJYDIVHDEC-UHFFFAOYSA-N 1 0 246.310 0.451 10 30 BCEERO CCNC(=O)c1cc(C#CC[NH3+])ccc1F ZINC000037473226 170099995 /nfs/dbraw/zinc/09/99/95/170099995.db2.gz SKHDTEHDTJOACS-UHFFFAOYSA-N 1 0 220.247 0.886 10 30 BCEERO CCN[C@H](C#N)CN1CC[NH+]([C@@H](C)CC)CC1 ZINC000055070049 170156554 /nfs/dbraw/zinc/15/65/54/170156554.db2.gz GTXNXTATTJPFHY-QWHCGFSZSA-N 1 0 238.379 0.904 10 30 BCEERO CC[NH2+][C@H](C)CNc1ccc(C#N)cn1 ZINC000387696341 411650938 /nfs/dbraw/zinc/65/09/38/411650938.db2.gz WIANRYIEQUGHPO-SECBINFHSA-N 1 0 204.277 1.363 10 30 BCEERO COC[C@@H](C)Nc1cc(N)ncc1C#N ZINC000584632084 411862634 /nfs/dbraw/zinc/86/26/34/411862634.db2.gz CHLYRZWEQVNWCG-SSDOTTSWSA-N 1 0 206.249 0.982 10 30 BCEERO CC[C@H](C#N)N1CC[NH+](C[C@H](C)C(N)=O)CC1 ZINC000104063767 171219785 /nfs/dbraw/zinc/21/97/85/171219785.db2.gz YBLNRMAQBITXKP-WDEREUQCSA-N 1 0 238.335 0.028 10 30 BCEERO CC[C@H](C)[NH+]1CCN(C(C)(C)/C(N)=N/O)CC1 ZINC000104063740 171318895 /nfs/dbraw/zinc/31/88/95/171318895.db2.gz KHWLZVLGSBPIHP-JTQLQIEISA-N 1 0 242.367 0.928 10 30 BCEERO N#Cc1ccc(NCCOCCC[NH3+])nn1 ZINC000600954531 412270170 /nfs/dbraw/zinc/27/01/70/412270170.db2.gz DSPYCYZTPIREDR-UHFFFAOYSA-N 1 0 221.264 0.126 10 30 BCEERO C=CCOCCNC(=O)[C@H]1C[C@H](F)C[NH2+]1 ZINC000662711010 412279695 /nfs/dbraw/zinc/27/96/95/412279695.db2.gz KWAACLKVWVAQRS-DTWKUNHWSA-N 1 0 216.256 0.005 10 30 BCEERO C[NH2+]CCOCCNc1nc(C)cc(C#N)n1 ZINC000600952147 412292342 /nfs/dbraw/zinc/29/23/42/412292342.db2.gz RQKXFSUXVWJUKK-UHFFFAOYSA-N 1 0 235.291 0.305 10 30 BCEERO CN(C)/C=[NH+]/N(C)c1ncccc1[N+](=O)[O-] ZINC000004306549 172351981 /nfs/dbraw/zinc/35/19/81/172351981.db2.gz QPFFAWRIIDMAJM-YRNVUSSQSA-N 1 0 223.236 0.931 10 30 BCEERO 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CO[C@H]1C[NH2+]C[C@@H]1Nc1ncccc1C#N ZINC000036268051 174899913 /nfs/dbraw/zinc/89/99/13/174899913.db2.gz HJEAINYIXJTBCE-UWVGGRQHSA-N 1 0 218.260 0.352 10 30 BCEERO COc1cc(C#N)ccc1OC[C@H](O)C[NH3+] ZINC000022163659 174943811 /nfs/dbraw/zinc/94/38/11/174943811.db2.gz IXBKYQIZKBUQEG-SECBINFHSA-N 1 0 222.244 0.265 10 30 BCEERO COc1ccc(C(C)=NNC(N)=[NH2+])cc1OC ZINC000005786263 175045487 /nfs/dbraw/zinc/04/54/87/175045487.db2.gz RXDPMVYTISOCBV-VGOFMYFVSA-N 1 0 236.275 0.911 10 30 BCEERO COc1ccc(C(C)=NNC(N)=[NH2+])c(OC)c1 ZINC000013140460 175045745 /nfs/dbraw/zinc/04/57/45/175045745.db2.gz XAYCKJYIFZRPSK-AUWJEWJLSA-N 1 0 236.275 0.911 10 30 BCEERO COc1ccc(C#CC[NH3+])cc1NC(N)=O ZINC000049587471 175051409 /nfs/dbraw/zinc/05/14/09/175051409.db2.gz OZGNAVIKYKHAKK-UHFFFAOYSA-N 1 0 219.244 0.496 10 30 BCEERO COc1ccc(C#N)cc1CN1CC[NH2+]CC1 ZINC000082652924 175051766 /nfs/dbraw/zinc/05/17/66/175051766.db2.gz AIXZSLSTLSTPLX-UHFFFAOYSA-N 1 0 231.299 0.972 10 30 BCEERO COc1cccc(C(C)=NNC(N)=[NH2+])c1 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237.347 0.989 10 30 BCEERO C[NH+]=C(NC[C@@](C)(O)c1ccc(C)o1)N(C)C ZINC000262377272 135118082 /nfs/dbraw/zinc/11/80/82/135118082.db2.gz KXDYJKNFRAIKIZ-GFCCVEGCSA-N 1 0 239.319 0.933 10 30 BCEERO CO[C@@H](C)CNC(=[NH2+])N1CCO[C@H](C)C1 ZINC000262451000 135118948 /nfs/dbraw/zinc/11/89/48/135118948.db2.gz JUBLQGJAZWVITB-DTWKUNHWSA-N 1 0 215.297 0.057 10 30 BCEERO C[C@@H]1[C@H]([NH3+])CCN1c1ccc(C#N)nc1 ZINC000261530865 135159475 /nfs/dbraw/zinc/15/94/75/135159475.db2.gz DILDZRGKSKZOJK-LDYMZIIASA-N 1 0 202.261 0.879 10 30 BCEERO Cc1cc(C#N)nc(N2C[C@H](C)[NH2+]C[C@H]2C)n1 ZINC000261540277 135179473 /nfs/dbraw/zinc/17/94/73/135179473.db2.gz FOAKAWBGXACMEN-VHSXEESVSA-N 1 0 231.303 0.843 10 30 BCEERO C[C@H]1CCCN(c2nccc(C#N)n2)[C@H]1C[NH3+] ZINC000261544165 135185406 /nfs/dbraw/zinc/18/54/06/135185406.db2.gz XHRZWEZECSYDLG-ONGXEEELSA-N 1 0 231.303 0.912 10 30 BCEERO [NH2+]=C(NC[C@@H]1CCC[C@@H]1O)NC1CCCC1 ZINC000084239262 135194184 /nfs/dbraw/zinc/19/41/84/135194184.db2.gz 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135379827 /nfs/dbraw/zinc/37/98/27/135379827.db2.gz DJVHXVPVDMVOJZ-UWVGGRQHSA-N 1 0 212.293 0.134 10 30 BCEERO N#Cc1cncc(NCC[C@H]2CC[NH2+]C2)n1 ZINC000401524578 397818907 /nfs/dbraw/zinc/81/89/07/397818907.db2.gz SPBFECUVBVVUHC-SECBINFHSA-N 1 0 217.276 0.760 10 30 BCEERO C#CCNC(=O)N(C)C[C@H]1CCC[N@H+]1CC ZINC000176368003 166175622 /nfs/dbraw/zinc/17/56/22/166175622.db2.gz CCNSCBVZZJNUGT-LLVKDONJSA-N 1 0 223.320 0.745 10 30 BCEERO C#CC[NH2+]CCN1C[C@H](C)OC(C)(C)C1 ZINC000053435321 166187018 /nfs/dbraw/zinc/18/70/18/166187018.db2.gz JIMOJRZBJOQZQG-NSHDSACASA-N 1 0 210.321 0.709 10 30 BCEERO C#CC[NH2+]C1CCN(C(=O)OCC)CC1 ZINC000035045833 166186742 /nfs/dbraw/zinc/18/67/42/166186742.db2.gz SXXDROGFXJRREU-UHFFFAOYSA-N 1 0 210.277 0.830 10 30 BCEERO C#CC[NH2+]CCn1cc(Br)cn1 ZINC000053538613 166187233 /nfs/dbraw/zinc/18/72/33/166187233.db2.gz OBXXDXDTMFFKBY-UHFFFAOYSA-N 1 0 228.093 0.868 10 30 BCEERO C#CC[C@H]([NH3+])C(=O)NCCc1ccc(O)cc1 ZINC000083358757 166206313 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/nfs/dbraw/zinc/31/36/92/135313692.db2.gz BXXXJDBEZRVASM-NSHDSACASA-N 1 0 225.336 0.988 10 30 BCEERO C=CCNC(=[NH2+])NC[C@H]1CC12CCOCC2 ZINC000262687473 135314006 /nfs/dbraw/zinc/31/40/06/135314006.db2.gz AZTKOYRCSMLSDP-SNVBAGLBSA-N 1 0 223.320 0.893 10 30 BCEERO CC(C)CNC(=[NH2+])NC[C@H]1CCCC(=O)N1 ZINC000262724932 135315716 /nfs/dbraw/zinc/31/57/16/135315716.db2.gz GWGHDQUGOORVPZ-SECBINFHSA-N 1 0 226.324 0.215 10 30 BCEERO CN(C)C(=[NH+]C[C@H]1CCCC(=O)N1)N(C)C ZINC000262740660 135316116 /nfs/dbraw/zinc/31/61/16/135316116.db2.gz JAXNIKIXRZPDLU-SECBINFHSA-N 1 0 226.324 0.134 10 30 BCEERO CN(C)C(=[NH+]C[C@@H]1CCCC(=O)N1)N(C)C ZINC000262740661 135316337 /nfs/dbraw/zinc/31/63/37/135316337.db2.gz JAXNIKIXRZPDLU-VIFPVBQESA-N 1 0 226.324 0.134 10 30 BCEERO [NH2+]=C(NC[C@H]1CCCC(=O)N1)NC1CCCC1 ZINC000262783791 135318194 /nfs/dbraw/zinc/31/81/94/135318194.db2.gz MKRZDNRQRXKIJS-SNVBAGLBSA-N 1 0 238.335 0.502 10 30 BCEERO COc1ccnc(C[NH+]=C(N(C)C)N(C)C)n1 ZINC000263044974 135329022 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/nfs/dbraw/zinc/90/03/95/322900395.db2.gz DASIYDLJLNVABJ-OVCLIPMQSA-N 1 0 248.286 0.997 10 30 BCEERO C#CCNC(=O)COc1ccccc1C[C@H](C)[NH3+] ZINC000037724216 166173367 /nfs/dbraw/zinc/17/33/67/166173367.db2.gz UCIZDRZILAKHAR-NSHDSACASA-N 1 0 246.310 0.705 10 30 BCEERO C#CCNC(=O)[C@@H](C)[NH2+][C@@H](C)CN1CCCC1 ZINC000049165248 166182735 /nfs/dbraw/zinc/18/27/35/166182735.db2.gz HWORPJSAOSYQHX-NWDGAFQWSA-N 1 0 237.347 0.198 10 30 BCEERO C#CC[NH2+]CCn1cnc2ccsc2c1=O ZINC000053529593 166186885 /nfs/dbraw/zinc/18/68/85/166186885.db2.gz RVZMMQLFMWKPDH-UHFFFAOYSA-N 1 0 233.296 0.681 10 30 BCEERO C#CCNC1(C#N)CC[NH+](CCC)CC1 ZINC000051962623 166187815 /nfs/dbraw/zinc/18/78/15/166187815.db2.gz GRPLDPJRCHVBAQ-UHFFFAOYSA-N 1 0 205.305 0.977 10 30 BCEERO C#CC[NH2+]C[C@@H](C)N1CCOC(C)(C)C1 ZINC000053492051 166187916 /nfs/dbraw/zinc/18/79/16/166187916.db2.gz DKBWTHGFBDNNGA-LLVKDONJSA-N 1 0 210.321 0.709 10 30 BCEERO C=CCCOCCNC(=O)[C@@H]([NH3+])CCC ZINC000226696283 166268971 /nfs/dbraw/zinc/26/89/71/166268971.db2.gz JJHBWINKTOLXSD-JTQLQIEISA-N 1 0 214.309 0.823 10 30 BCEERO C=CCCOCCNC(=O)[C@@H]([NH3+])CCSC ZINC000158029340 166269397 /nfs/dbraw/zinc/26/93/97/166269397.db2.gz QQLYPBUIJGMTDT-JTQLQIEISA-N 1 0 246.376 0.776 10 30 BCEERO C=CCN(Cc1ccccn1)C(=O)CC[NH3+] ZINC000032013407 166347000 /nfs/dbraw/zinc/34/70/00/166347000.db2.gz CSHSKGJEKVZTNL-UHFFFAOYSA-N 1 0 219.288 0.945 10 30 BCEERO C=CCN1CCN(C(=O)[C@@H]([NH3+])C(C)C)CC1 ZINC000019687698 166355104 /nfs/dbraw/zinc/35/51/04/166355104.db2.gz YEVZBJYPFZFXOS-NSHDSACASA-N 1 0 225.336 0.300 10 30 BCEERO C=CCN1CCN(C(=O)[C@H]2CCC[NH2+]2)CC1 ZINC000019687891 166355853 /nfs/dbraw/zinc/35/58/53/166355853.db2.gz JHCSOUFWWOXHBJ-LLVKDONJSA-N 1 0 223.320 0.069 10 30 BCEERO C=CCN1CCN(C(=O)C[C@@H](C)[NH3+])CC1 ZINC000040490893 166356292 /nfs/dbraw/zinc/35/62/92/166356292.db2.gz JCQYLFCCYBPGAC-SNVBAGLBSA-N 1 0 211.309 0.054 10 30 BCEERO C=CCNC(=O)c1ccc(OCC[NH3+])cc1 ZINC000020228188 166392992 /nfs/dbraw/zinc/39/29/92/166392992.db2.gz QJWDVPANUKUORD-UHFFFAOYSA-N 1 0 220.272 0.940 10 30 BCEERO C[NH2+]C[C@H]1CCN(c2cncc(C#N)n2)C1 ZINC000401525009 410681597 /nfs/dbraw/zinc/68/15/97/410681597.db2.gz STJGUXFKRSRJRG-SECBINFHSA-N 1 0 217.276 0.394 10 30 BCEERO CC[NH+](CC)CCN1CCN([C@H](C)C#N)CC1 ZINC000104066603 169777824 /nfs/dbraw/zinc/77/78/24/169777824.db2.gz FNZQONKKODFAJE-CYBMUJFWSA-N 1 0 238.379 0.858 10 30 BCEERO CC(C)[C@H]([NH3+])CCNc1cc(C#N)ncn1 ZINC000596029894 411178685 /nfs/dbraw/zinc/17/86/85/411178685.db2.gz DFCPJABVTCWXKD-SNVBAGLBSA-N 1 0 219.292 1.134 10 30 BCEERO C=CCN(C(=O)[C@@H]1CC[NH2+]C1)[C@@H](C)COC ZINC000659339315 411366707 /nfs/dbraw/zinc/36/67/07/411366707.db2.gz GGUSXANMMYOIIU-WDEREUQCSA-N 1 0 226.320 0.645 10 30 BCEERO C=CCN(C(=O)[C@@]1(COC)CCC[NH2+]1)C1CC1 ZINC000659320940 411394146 /nfs/dbraw/zinc/39/41/46/411394146.db2.gz OIBXIPRZCWTSBJ-ZDUSSCGKSA-N 1 0 238.331 0.932 10 30 BCEERO C=CCN(C(=O)[C@]1(COC)CCC[NH2+]1)C1CC1 ZINC000659320939 411394165 /nfs/dbraw/zinc/39/41/65/411394165.db2.gz OIBXIPRZCWTSBJ-CYBMUJFWSA-N 1 0 238.331 0.932 10 30 BCEERO C=CCN(C(=O)[C@@H](C)[NH2+]C)[C@@H](C)COC ZINC000659340766 411399962 /nfs/dbraw/zinc/39/99/62/411399962.db2.gz XLLVIYFDWBTRPG-VHSXEESVSA-N 1 0 214.309 0.644 10 30 BCEERO C=CCN(C(=O)[C@@H](C)[NH2+]C)[C@H](C)COC ZINC000659340764 411399978 /nfs/dbraw/zinc/39/99/78/411399978.db2.gz XLLVIYFDWBTRPG-NXEZZACHSA-N 1 0 214.309 0.644 10 30 BCEERO CCNC(=O)CNC1=[NH+]CCCS1 ZINC000036779928 170042895 /nfs/dbraw/zinc/04/28/95/170042895.db2.gz WKJLZNDMTMUELX-UHFFFAOYSA-N 1 0 201.295 0.205 10 30 BCEERO CCNC(=O)CC[NH+]1CCN([C@H](C)C#N)CC1 ZINC000104053940 170051562 /nfs/dbraw/zinc/05/15/62/170051562.db2.gz PCUOYXFYHXTRMV-LLVKDONJSA-N 1 0 238.335 0.042 10 30 BCEERO CCN[C@H](C#N)CN1CC[C@H]([NH+](CC)CC)C1 ZINC000062968529 170156565 /nfs/dbraw/zinc/15/65/65/170156565.db2.gz KOYSTDGGZQUGMX-OLZOCXBDSA-N 1 0 238.379 0.904 10 30 BCEERO CCN[C@](C)(C#N)CN1CC[N@H+](CC)[C@H](C)C1 ZINC000104132277 170170500 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412252800 /nfs/dbraw/zinc/25/28/00/412252800.db2.gz SRMGBBSASZJKQE-QWRGUYRKSA-N 1 0 226.320 0.775 10 30 BCEERO N#Cc1cc(NCC2([NH3+])CCOCC2)ncn1 ZINC000600952035 412253061 /nfs/dbraw/zinc/25/30/61/412253061.db2.gz KWRDUVOMAZPBAT-UHFFFAOYSA-N 1 0 233.275 0.268 10 30 BCEERO N#Cc1cc(NCCC2(C[NH3+])CC2)ncn1 ZINC000404854493 412253333 /nfs/dbraw/zinc/25/33/33/412253333.db2.gz SKYMQSPUGJAFRA-UHFFFAOYSA-N 1 0 217.276 0.889 10 30 BCEERO C=CCC1(NC(=O)[C@H]([NH3+])COC)CCCC1 ZINC000662887968 412336045 /nfs/dbraw/zinc/33/60/45/412336045.db2.gz BSRRBJXZNFDWFZ-SNVBAGLBSA-N 1 0 226.320 0.965 10 30 BCEERO CN(c1cc(C#N)ccn1)[C@@H]1CC[NH2+]C1 ZINC000070897288 172945113 /nfs/dbraw/zinc/94/51/13/172945113.db2.gz GKNFYPCWLRUGEE-SNVBAGLBSA-N 1 0 202.261 0.751 10 30 BCEERO CN(C[C@@H]1CC[N@H+](C)C1)c1ncc(N)cc1C#N ZINC000071188427 173113732 /nfs/dbraw/zinc/11/37/32/173113732.db2.gz MYOZWYVFQUSWQD-SNVBAGLBSA-N 1 0 245.330 0.923 10 30 BCEERO C[N@@H+]1CC[C@@H](NCc2cccnc2C#N)C1 ZINC000061658120 173124225 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IQESBXGJKROTGG-UHFFFAOYSA-N 1 0 232.283 0.259 10 30 BCEERO COCC[N@H+](CCC/C(N)=N/O)[C@H](C)COC ZINC000042607814 174290002 /nfs/dbraw/zinc/29/00/02/174290002.db2.gz HFBPXHPZDGTVQV-SNVBAGLBSA-N 1 0 247.339 0.496 10 30 BCEERO COCCN(CCOC)C[C@H](C)C#N ZINC000031945864 174295864 /nfs/dbraw/zinc/29/58/64/174295864.db2.gz BKKBVGBCIPLLTF-SNVBAGLBSA-N 1 0 200.282 0.741 10 30 BCEERO COCCNC(=O)c1ccccc1C#CC[NH3+] ZINC000037569851 174329162 /nfs/dbraw/zinc/32/91/62/174329162.db2.gz SSKLBNGNJKRAIQ-UHFFFAOYSA-N 1 0 232.283 0.373 10 30 BCEERO COc1ccc(C(C)=NNC(N)=[NH2+])c(OC)c1 ZINC000005504736 175045512 /nfs/dbraw/zinc/04/55/12/175045512.db2.gz XAYCKJYIFZRPSK-VGOFMYFVSA-N 1 0 236.275 0.911 10 30 BCEERO COc1ccc(C(=O)NC2CC2)cc1C#CC[NH3+] ZINC000038074477 175058218 /nfs/dbraw/zinc/05/82/18/175058218.db2.gz WRJBNOHSZXIUIM-UHFFFAOYSA-N 1 0 244.294 0.898 10 30 BCEERO C[C@@H]1CC(=O)N(c2ccc(C#CC[NH3+])cc2)C1=O ZINC000038052007 176048777 /nfs/dbraw/zinc/04/87/77/176048777.db2.gz JPJBLPFWXKDVEC-SNVBAGLBSA-N 1 0 242.278 0.896 10 30 BCEERO C[C@@H]1CC(=O)N(c2ccccc2C#CC[NH3+])C1=O ZINC000038052006 176049483 /nfs/dbraw/zinc/04/94/83/176049483.db2.gz KQLZUSFEANTOKZ-SNVBAGLBSA-N 1 0 242.278 0.896 10 30 BCEERO C[C@@H]1CCC(=O)N1CC#CC[N+](C)(C)C ZINC000027654365 176061854 /nfs/dbraw/zinc/06/18/54/176061854.db2.gz CRWZEBOCBDVIPE-LLVKDONJSA-N 1 0 209.313 0.707 10 30 BCEERO C[C@H]([NH3+])Cc1cccc(OCC(=O)NCC#N)c1 ZINC000037726474 176761637 /nfs/dbraw/zinc/76/16/37/176761637.db2.gz LUSMSKIGCMWTBY-JTQLQIEISA-N 1 0 247.298 0.595 10 30 BCEERO C[C@@H]1C[N@@H+](CCC/C(N)=N/O)C[C@H](C)O1 ZINC000019518274 177246667 /nfs/dbraw/zinc/24/66/67/177246667.db2.gz BRUCYEINWDPVJP-DTORHVGOSA-N 1 0 215.297 0.622 10 30 BCEERO C[C@H]1CN(c2ccc(C#N)nc2)C[C@@H]1[NH3+] ZINC000235694164 177276144 /nfs/dbraw/zinc/27/61/44/177276144.db2.gz XEVHRTYAKZCOJU-KWQFWETISA-N 1 0 202.261 0.737 10 30 BCEERO C[C@H]1CN(c2ccc(C#N)nn2)C[C@H]1[NH+](C)C ZINC000301972669 177276344 /nfs/dbraw/zinc/27/63/44/177276344.db2.gz UFZGQVBLTWIBQZ-GXSJLCMTSA-N 1 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BCEERO CC(C)(C)NC(=[NH2+])NC[C@@H]1CCC[C@@H]1O ZINC000084239247 534662140 /nfs/dbraw/zinc/66/21/40/534662140.db2.gz JRXQDHWENFWLNG-IUCAKERBSA-N 1 0 213.325 0.850 10 30 BCEERO C=CCCS(=O)(=O)N1CC[C@H]([NH3+])[C@H]1C ZINC000334998767 534784837 /nfs/dbraw/zinc/78/48/37/534784837.db2.gz UXSJCLNTQXKLLP-BDAKNGLRSA-N 1 0 218.322 0.314 10 30 BCEERO C=CCNC(=[NH2+])NC[C@@H]1CC12CCOCC2 ZINC000262687472 534845460 /nfs/dbraw/zinc/84/54/60/534845460.db2.gz AZTKOYRCSMLSDP-JTQLQIEISA-N 1 0 223.320 0.893 10 30 BCEERO CN1CCO[C@H](CNC(=[NH2+])NCC2CCC2)C1 ZINC000261963643 536442359 /nfs/dbraw/zinc/44/23/59/536442359.db2.gz AFTLTXPZUDKPGK-LLVKDONJSA-N 1 0 240.351 0.021 10 30 BCEERO CC(C)[C@@H]1OCC[C@H]1CNC1=[NH+]C[C@@H](C)N1 ZINC000262681913 535299131 /nfs/dbraw/zinc/29/91/31/535299131.db2.gz WNVFNNGRJIWHDU-VWYCJHECSA-N 1 0 225.336 0.985 10 30 BCEERO CC[N@@H+]1CCC[C@H]1CN(C)CC(=O)NCC#N ZINC000175338852 535590704 /nfs/dbraw/zinc/59/07/04/535590704.db2.gz RPCJSKKTIKXTRQ-NSHDSACASA-N 1 0 238.335 0.042 10 30 BCEERO CO[C@H](C)CNC(=[NH2+])N1CCO[C@H](C)C1 ZINC000262451004 536851569 /nfs/dbraw/zinc/85/15/69/536851569.db2.gz JUBLQGJAZWVITB-RKDXNWHRSA-N 1 0 215.297 0.057 10 30 BCEERO CC[C@H](C)[C@H]([NH3+])C(=O)N1N=CC[C@H]1C#N ZINC000212441181 581094223 /nfs/dbraw/zinc/09/42/23/581094223.db2.gz WQIOWTVCAGKCLE-CIUDSAMLSA-N 1 0 208.265 0.470 10 30 BCEERO Cc1nc([C@H](O)CC#N)sc1CC[NH3+] ZINC000757134897 582513350 /nfs/dbraw/zinc/51/33/50/582513350.db2.gz ZEGJZOHAPXEJQJ-SSDOTTSWSA-N 1 0 211.290 0.900 10 30 BCEERO C=C(C)CN(CC)C(=O)C[NH2+]C(C)(C)CO ZINC000309660204 632628030 /nfs/dbraw/zinc/62/80/30/632628030.db2.gz RBQQLJWTOHRWMT-UHFFFAOYSA-N 1 0 228.336 0.772 10 30 BCEERO COC(=O)[C@@H]1CCC[N@H+](CCO[C@H](C)C#N)C1 ZINC000304190588 635937263 /nfs/dbraw/zinc/93/72/63/635937263.db2.gz AJPCWJCTZSUJJC-GHMZBOCLSA-N 1 0 240.303 0.800 10 30 BCEERO C#CCNC(=O)[C@H](C)[N@@H+]1CCC[C@@H](C(C)=O)C1 ZINC000224872193 640644633 /nfs/dbraw/zinc/64/46/33/640644633.db2.gz ODXHSSFSZHHQBG-CMPLNLGQSA-N 1 0 236.315 0.425 10 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241.335 0.317 10 30 BCEERO CNC(NCC1C[C@H](C)O[C@@H](C)C1)=[NH+]C ZINC000724486117 711584569 /nfs/dbraw/zinc/58/45/69/711584569.db2.gz KLOMHYPARMNUEK-IUCAKERBSA-N 1 0 213.325 0.985 10 30 BCEERO C#CCCS(=O)(=O)N1C[C@@H](C)[C@@H]([NH+](C)C)C1 ZINC000711065603 712277836 /nfs/dbraw/zinc/27/78/36/712277836.db2.gz SJLWHBGLGDUOQG-MNOVXSKESA-N 1 0 244.360 0.221 10 30 BCEERO CN(c1ccc(C#N)nc1)C1(C[NH3+])CCOCC1 ZINC000725001959 710753460 /nfs/dbraw/zinc/75/34/60/710753460.db2.gz PJKOGLZSZDLJDP-UHFFFAOYSA-N 1 0 246.314 0.897 10 30 BCEERO O[C@H]1COCC[C@@H]1[NH2+]CC#Cc1ccccc1 ZINC000706968346 712160123 /nfs/dbraw/zinc/16/01/23/712160123.db2.gz HQUKUBQUDZWTOY-KBPBESRZSA-N 1 0 231.295 0.778 10 30 BCEERO O[C@H]1COCC[C@H]1[NH2+]CC#Cc1ccccc1 ZINC000706968348 712160374 /nfs/dbraw/zinc/16/03/74/712160374.db2.gz HQUKUBQUDZWTOY-KGLIPLIRSA-N 1 0 231.295 0.778 10 30 BCEERO C#CC1(O)CC[NH+](CC2(O)CCC2)CC1 ZINC000707984904 712174632 /nfs/dbraw/zinc/17/46/32/712174632.db2.gz GJDYGKFSRNXXAB-UHFFFAOYSA-N 1 0 209.289 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Cc1cc(C#N)nc(NCC(C)(C)[NH3+])n1 ZINC000231943934 351475149 /nfs/dbraw/zinc/47/51/49/351475149.db2.gz KTHPVLZWDAHYEN-UHFFFAOYSA-N 1 0 205.265 0.806 10 30 BCEERO CCO[C@@H]1CN(c2ccnc(C#N)c2)C[C@H]1C[NH3+] ZINC000405292682 352175503 /nfs/dbraw/zinc/17/55/03/352175503.db2.gz IPTTYKAPIAQFIL-ZWNOBZJWSA-N 1 0 246.314 0.753 10 30 BCEERO CO[C@@H]1[C@H]2C[C@H]3C[N@H+](C[C@@H]4CO4)[C@H]1[C@H]3C2 ZINC000307586860 352661434 /nfs/dbraw/zinc/66/14/34/352661434.db2.gz QYOYLQIAJXPNRE-ANNWIZPPSA-N 1 0 209.289 0.740 10 30 BCEERO N#Cc1ncn(CC[C@@H]2CCCC[NH2+]2)n1 ZINC000061842243 187834357 /nfs/dbraw/zinc/83/43/57/187834357.db2.gz LNCOCTVTRMGRCD-VIFPVBQESA-N 1 0 205.265 0.682 10 30 BCEERO C#CCNC(=O)[C@H](C)OCC[C@H]1CCC[NH2+]C1 ZINC000051917544 187870763 /nfs/dbraw/zinc/87/07/63/187870763.db2.gz SPDNLJXEVMWWGS-NWDGAFQWSA-N 1 0 238.331 0.531 10 30 BCEERO C=CCNC(=O)CN1CC[N@@H+]2CCC[C@@H]2C1 ZINC000171641414 166365731 /nfs/dbraw/zinc/36/57/31/166365731.db2.gz DDNJUPIOFDASGG-LLVKDONJSA-N 1 0 223.320 0.069 10 30 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C=CCNC(=O)Cc1nc(CC[NH3+])cs1 ZINC000019672962 166374379 /nfs/dbraw/zinc/37/43/79/166374379.db2.gz YQBXZPOGJZHXQR-UHFFFAOYSA-N 1 0 225.317 0.489 10 30 BCEERO NC(=O)NCc1ccc(C#CC[NH3+])s1 ZINC000070601053 353259882 /nfs/dbraw/zinc/25/98/82/353259882.db2.gz REJVLTGBWFCQKJ-UHFFFAOYSA-N 1 0 209.274 0.227 10 30 BCEERO CCNC(=[NH+]N)N1CCSC[C@H]1C ZINC000165381667 353329091 /nfs/dbraw/zinc/32/90/91/353329091.db2.gz BEOSAXKCSFYDLV-SSDOTTSWSA-N 1 0 202.327 0.263 10 30 BCEERO CC(C)[C@H](S)C(=O)N1CC[C@H]([NH3+])C1 ZINC000232782112 353417716 /nfs/dbraw/zinc/41/77/16/353417716.db2.gz UBCUWNRMPZWAGM-YUMQZZPRSA-N 1 0 202.323 0.500 10 30 BCEERO N#Cc1cnccc1NC[C@@H]1CCC[NH2+]C1 ZINC000399009991 353589215 /nfs/dbraw/zinc/58/92/15/353589215.db2.gz WXALZSDBCLCJHY-SNVBAGLBSA-N 1 0 216.288 0.787 10 30 BCEERO NC(=[NH2+])NN=Cc1ncc(Cl)s1 ZINC000223296723 353742139 /nfs/dbraw/zinc/74/21/39/353742139.db2.gz XKQSYLWKSIFKQP-WTDSWWLTSA-N 1 0 203.658 0.613 10 30 BCEERO C=CCNC(=O)[C@H](C)N(CCC)[C@H]1CC[NH2+]C1 ZINC000071332079 166387449 /nfs/dbraw/zinc/38/74/49/166387449.db2.gz YWJJNHVPPZCNFH-RYUDHWBXSA-N 1 0 239.363 0.751 10 30 BCEERO N#CCNC(=O)COc1cccc(CC[NH3+])c1 ZINC000037721239 181042594 /nfs/dbraw/zinc/04/25/94/181042594.db2.gz VHCKXVOVBGOPAE-UHFFFAOYSA-N 1 0 233.271 0.206 10 30 BCEERO N#CCN(CC#N)Cc1ccc(C#CC[NH3+])cc1 ZINC000049608531 181040454 /nfs/dbraw/zinc/04/04/54/181040454.db2.gz LYEOLQPQNKQRLK-UHFFFAOYSA-N 1 0 238.294 0.846 10 30 BCEERO N#CCn1nnc(C[NH3+])c1C(F)(F)F ZINC000062296057 181053150 /nfs/dbraw/zinc/05/31/50/181053150.db2.gz MUGCLGXWPBVULS-UHFFFAOYSA-N 1 0 205.143 0.279 10 30 BCEERO N#C[C@@H](N)CN1CC[NH+](C2CCCC2)CC1 ZINC000052063269 181055631 /nfs/dbraw/zinc/05/56/31/181055631.db2.gz ITVVIZVGWIYKCQ-LLVKDONJSA-N 1 0 222.336 0.397 10 30 BCEERO N#C[C@@H](Cc1ccccc1)NC(=O)C[NH3+] ZINC000036338742 181055769 /nfs/dbraw/zinc/05/57/69/181055769.db2.gz QLVGHFBUSGYCCG-SNVBAGLBSA-N 1 0 203.245 0.196 10 30 in-vitro BCEERO N#C[C@H](N)CN1CC[NH+](C2CCCC2)CC1 ZINC000052063271 181065142 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358128932 /nfs/dbraw/zinc/12/89/32/358128932.db2.gz YBJYHROQFQYDGN-WCTZXXKLSA-N 1 0 211.218 0.357 10 30 BCEERO N#C[C@@H]1CCC[C@@H]1[NH2+]CCCN1CCOCC1 ZINC000054824856 358876334 /nfs/dbraw/zinc/87/63/34/358876334.db2.gz JKADUBOYSRMGIM-STQMWFEESA-N 1 0 237.347 0.991 10 30 BCEERO CCNC(N[C@@H]1CCS[C@H]1C)=[NH+]N ZINC000306170387 358978974 /nfs/dbraw/zinc/97/89/74/358978974.db2.gz JUFRIBWORCTSCU-NKWVEPMBSA-N 1 0 202.327 0.309 10 30 BCEERO C[C@@]1(O)CCC[C@]1(C)SC(N)=[NH+]N ZINC000306248633 359445919 /nfs/dbraw/zinc/44/59/19/359445919.db2.gz XNESFXQTVYPBSB-SFYZADRCSA-N 1 0 203.311 0.602 10 30 BCEERO C[C@@]1(O)CCC[C@@]1(C)SC(N)=[NH+]N ZINC000306248630 359446104 /nfs/dbraw/zinc/44/61/04/359446104.db2.gz XNESFXQTVYPBSB-HTQZYQBOSA-N 1 0 203.311 0.602 10 30 BCEERO CN/C(=[NH+]\C)S[C@@H]1CCS(=O)(=O)C1 ZINC000306524216 360368562 /nfs/dbraw/zinc/36/85/62/360368562.db2.gz XSYZCJFTWMFXDS-ZCFIWIBFSA-N 1 0 222.335 0.112 10 30 BCEERO CNC(=O)C[n+]1cccc(Br)c1 ZINC000306564227 360443043 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ZINC000118857703 134223232 /nfs/dbraw/zinc/22/32/32/134223232.db2.gz GDYNMQCZFRYALD-LBPRGKRZSA-N 1 0 212.337 0.951 10 30 BCEERO C=CCNC(=O)[C@H](C)[N@@H+]1CC[C@@H](CCO)C1 ZINC000227569992 134383095 /nfs/dbraw/zinc/38/30/95/134383095.db2.gz RVGAIPDXPAVUAA-QWRGUYRKSA-N 1 0 226.320 0.381 10 30 BCEERO C[C@H](C#N)C(=O)N1C[C@@H](C)[C@H]([NH+](C)C)C1 ZINC000227960856 134395531 /nfs/dbraw/zinc/39/55/31/134395531.db2.gz GAAAYBKAPPYUAK-OPRDCNLKSA-N 1 0 209.293 0.555 10 30 BCEERO C[C@H](C#N)N1CC[NH+](CC(C)(C)O)CC1 ZINC000070995420 135017004 /nfs/dbraw/zinc/01/70/04/135017004.db2.gz WLPHHFFNFJTPOS-SNVBAGLBSA-N 1 0 211.309 0.287 10 30 BCEERO N#Cc1ncccc1N1CC[C@@H]2C[NH2+]C[C@@H]2C1 ZINC000261555600 135195555 /nfs/dbraw/zinc/19/55/55/135195555.db2.gz QAGOPNVQWMBFTA-GHMZBOCLSA-N 1 0 228.299 0.999 10 30 BCEERO CNC(=[NH2+])NCc1nnc(C(C)C)s1 ZINC000261778213 135251506 /nfs/dbraw/zinc/25/15/06/135251506.db2.gz OXBRJTCARJTMPJ-UHFFFAOYSA-N 1 0 213.310 0.696 10 30 BCEERO C=CCNC(=O)N1CC[C@@H](C)C[C@@H]1C[NH3+] ZINC000261894897 135260886 /nfs/dbraw/zinc/26/08/86/135260886.db2.gz AQKBIWJQQJXWBH-NXEZZACHSA-N 1 0 211.309 0.941 10 30 BCEERO CC[C@@H](C)NC(=[NH2+])NCc1cnc(C)[nH]c1=O ZINC000262221202 135285722 /nfs/dbraw/zinc/28/57/22/135285722.db2.gz KKHPSFSFVLDINI-SSDOTTSWSA-N 1 0 237.307 0.693 10 30 BCEERO [NH2+]=C(NCc1ccnc2ccnn21)NC1CC1 ZINC000262257765 135288117 /nfs/dbraw/zinc/28/81/17/135288117.db2.gz FPFNPBAIVNQHED-UHFFFAOYSA-N 1 0 230.275 0.296 10 30 BCEERO Cc1ncc(CNC(=[NH2+])NC(C)(C)C)c(=O)[nH]1 ZINC000262288333 135290732 /nfs/dbraw/zinc/29/07/32/135290732.db2.gz XDUQVGJTOATTTI-UHFFFAOYSA-N 1 0 237.307 0.693 10 30 BCEERO CN(C)C(=[NH2+])NCc1ccnc2ccnn21 ZINC000262298032 135291270 /nfs/dbraw/zinc/29/12/70/135291270.db2.gz JRVKDIIWJMIMNE-UHFFFAOYSA-N 1 0 218.264 0.106 10 30 BCEERO C=C(C)CNC(=[NH2+])NCc1ccnc2ccnn21 ZINC000262343039 135294172 /nfs/dbraw/zinc/29/41/72/135294172.db2.gz YZJITUIOLICDIE-UHFFFAOYSA-N 1 0 244.302 0.710 10 30 BCEERO CN1CC[NH+]=C1NCc1ccc2cc[nH]c2n1 ZINC000262407454 135295596 /nfs/dbraw/zinc/29/55/96/135295596.db2.gz WWTNIJGACUBNEW-UHFFFAOYSA-N 1 0 229.287 0.954 10 30 BCEERO C[C@H]1CN(C(=[NH2+])N[C@@H]2CC2(C)C)CCO1 ZINC000262442003 135299375 /nfs/dbraw/zinc/29/93/75/135299375.db2.gz HVCXEFMYKQEJBY-DTWKUNHWSA-N 1 0 211.309 0.820 10 30 BCEERO C[C@H]1CN(C(=[NH2+])NCCc2cnccn2)CCO1 ZINC000262478539 135301795 /nfs/dbraw/zinc/30/17/95/135301795.db2.gz QTJGBLWPIMWMGH-JTQLQIEISA-N 1 0 249.318 0.055 10 30 BCEERO COc1c(CNC2=[NH+]C[C@@H](C)N2)c(C)nn1C ZINC000262634419 135310106 /nfs/dbraw/zinc/31/01/06/135310106.db2.gz GLOIDWRAKCKJEU-SSDOTTSWSA-N 1 0 237.307 0.174 10 30 BCEERO Cc1nnc2n1C[C@@H](CNC1=[NH+]C[C@@H](C)N1)CC2 ZINC000262658206 135311628 /nfs/dbraw/zinc/31/16/28/135311628.db2.gz MDZVGYZCJICYKW-PSASIEDQSA-N 1 0 248.334 0.086 10 30 BCEERO C[C@@H]1C[NH+]=C(NCC2(C(F)F)CC2)N1 ZINC000262661025 135311714 /nfs/dbraw/zinc/31/17/14/135311714.db2.gz MXOKUKWNYZKUCJ-ZCFIWIBFSA-N 1 0 203.236 0.969 10 30 BCEERO C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N1CCCC1 ZINC000262665849 135311847 /nfs/dbraw/zinc/31/18/47/135311847.db2.gz NGRLWRVGGIRNBQ-QWRGUYRKSA-N 1 0 225.336 0.819 10 30 BCEERO C[NH+]=C(NCC1CCC1)NC[C@H]1CCOC1 ZINC000262684812 135313841 /nfs/dbraw/zinc/31/38/41/135313841.db2.gz BXXXJDBEZRVASM-LLVKDONJSA-N 1 0 225.336 0.988 10 30 BCEERO [NH2+]=C(NCC1CCC1)NC[C@H]1CCCC(=O)N1 ZINC000262720523 135315182 /nfs/dbraw/zinc/31/51/82/135315182.db2.gz FOJILDIYCJCOSW-SNVBAGLBSA-N 1 0 238.335 0.360 10 30 BCEERO C[NH+]=C(NCc1nccc(OC)n1)NC1CC1 ZINC000263009780 135326580 /nfs/dbraw/zinc/32/65/80/135326580.db2.gz BIOZCYLVDCDMOW-UHFFFAOYSA-N 1 0 235.291 0.313 10 30 BCEERO CC[C@H](C)NC(=[NH2+])NCc1nccc(OC)n1 ZINC000263057102 135329516 /nfs/dbraw/zinc/32/95/16/135329516.db2.gz LUIOSLHWAVWHKM-QMMMGPOBSA-N 1 0 237.307 0.688 10 30 BCEERO COC(=O)[C@@H](F)CNC(=[NH2+])N1CCCCCC1 ZINC000263052969 135329965 /nfs/dbraw/zinc/32/99/65/135329965.db2.gz DRCVDNGWTIRRTD-VIFPVBQESA-N 1 0 245.298 0.688 10 30 BCEERO CC[C@@H](C)NC(=[NH2+])NCC(=O)N1CCCC1 ZINC000194684390 135646059 /nfs/dbraw/zinc/64/60/59/135646059.db2.gz WSSFJKDKNCSVEH-SECBINFHSA-N 1 0 226.324 0.312 10 30 BCEERO N#Cc1cc(F)ccc1N1CCO[C@@H](C[NH3+])C1 ZINC000165840398 135664310 /nfs/dbraw/zinc/66/43/10/135664310.db2.gz DDKNXVNGGHNCFV-NSHDSACASA-N 1 0 235.262 0.861 10 30 BCEERO C[C@H]1CCCN(c2cncc(C#N)n2)[C@@H]1C[NH3+] ZINC000401521543 397817318 /nfs/dbraw/zinc/81/73/18/397817318.db2.gz QZTMHEBKWWIGLV-GXSJLCMTSA-N 1 0 231.303 0.912 10 30 BCEERO N#CC[C@H](N1CC[NH2+]CC1)C(F)(F)F ZINC000261109798 398119640 /nfs/dbraw/zinc/11/96/40/398119640.db2.gz CZJAUDQZFNZEKR-ZETCQYMHSA-N 1 0 207.199 0.736 10 30 BCEERO CC(C)[NH2+]Cc1nccn1CC(=O)NCC#N ZINC000051014735 167123333 /nfs/dbraw/zinc/12/33/33/167123333.db2.gz YVINVURBXZENHT-UHFFFAOYSA-N 1 0 235.291 0.021 10 30 BCEERO C#CCNC(=O)[C@@H](C)Oc1ccccc1CC[NH3+] ZINC000037720581 166182749 /nfs/dbraw/zinc/18/27/49/166182749.db2.gz ZKYOGIMPJMSGTR-LLVKDONJSA-N 1 0 246.310 0.705 10 30 BCEERO C(#Cc1cccnc1)CN1CC[NH2+]CC1 ZINC000037762145 166225581 /nfs/dbraw/zinc/22/55/81/166225581.db2.gz PYCDMSDHMRRWLS-UHFFFAOYSA-N 1 0 201.273 0.338 10 30 BCEERO C=CCN1CCN(C(=O)CCC[NH3+])CC1 ZINC000019688033 166355847 /nfs/dbraw/zinc/35/58/47/166355847.db2.gz QWFGDNCBXZQUHZ-UHFFFAOYSA-N 1 0 211.309 0.056 10 30 BCEERO C=CCN1CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1 ZINC000019687889 166355868 /nfs/dbraw/zinc/35/58/68/166355868.db2.gz JHCSOUFWWOXHBJ-NSHDSACASA-N 1 0 223.320 0.069 10 30 BCEERO C=CCNC(=O)[C@@H](C)[NH2+][C@H](CN(C)C)C(C)C ZINC000049216432 166383269 /nfs/dbraw/zinc/38/32/69/166383269.db2.gz IFFWJAWJHYZSKW-VXGBXAGGSA-N 1 0 241.379 0.853 10 30 BCEERO CC(C)NC(=O)c1cncc(C#CC[NH3+])c1 ZINC000049629241 167090844 /nfs/dbraw/zinc/09/08/44/167090844.db2.gz NGHQISRODFLHCJ-UHFFFAOYSA-N 1 0 217.272 0.530 10 30 BCEERO C=CCOCCCNC(=O)[C@H]1CC[C@@H]([NH3+])C1 ZINC000659358146 411374246 /nfs/dbraw/zinc/37/42/46/411374246.db2.gz DVIWPYNZXBVZIR-WDEREUQCSA-N 1 0 226.320 0.823 10 30 BCEERO CC1CC(=O)N(C2(C#N)CCN(C)CC2)C(=O)C1 ZINC000061828800 168138569 /nfs/dbraw/zinc/13/85/69/168138569.db2.gz VXJKYELWVHZYHH-UHFFFAOYSA-N 1 0 249.314 0.759 10 30 BCEERO C=CCOCCCNC(=O)[C@@H]1CC[C@H]([NH3+])C1 ZINC000659358144 411374452 /nfs/dbraw/zinc/37/44/52/411374452.db2.gz DVIWPYNZXBVZIR-MNOVXSKESA-N 1 0 226.320 0.823 10 30 BCEERO C=CCOCCCNC(=O)C1([NH3+])CCOCC1 ZINC000659358804 411374956 /nfs/dbraw/zinc/37/49/56/411374956.db2.gz LJZQJHKWBWUBEC-UHFFFAOYSA-N 1 0 242.319 0.203 10 30 BCEERO C[C@H](C[NH3+])CNc1ncc([N+](=O)[O-])cc1C#N ZINC000420216378 411391673 /nfs/dbraw/zinc/39/16/73/411391673.db2.gz MKQWAAGIZFHRBY-SSDOTTSWSA-N 1 0 235.247 0.868 10 30 BCEERO CCN[C@@](C)(C#N)CN1CCCO[C@H](C)C1 ZINC000061933039 170154737 /nfs/dbraw/zinc/15/47/37/170154737.db2.gz OTJDOHDFFTWSGK-NEPJUHHUSA-N 1 0 225.336 0.989 10 30 BCEERO C[C@@H](CCC[NH3+])Nc1ccc(C#N)cn1 ZINC000336665147 411815921 /nfs/dbraw/zinc/81/59/21/411815921.db2.gz DBVSVSITVKYKFE-VIFPVBQESA-N 1 0 204.277 1.493 10 30 BCEERO C[N@@H+]1CC[C@H](Oc2cc(N)ncc2C#N)C1 ZINC000584633213 411896773 /nfs/dbraw/zinc/89/67/73/411896773.db2.gz WEXAADVAVBAXPC-VIFPVBQESA-N 1 0 218.260 0.618 10 30 BCEERO CC[C@@]1([NH3+])C[C@@H]2SC[C@@H](C#N)N2C1=O ZINC000035994317 171212324 /nfs/dbraw/zinc/21/23/24/171212324.db2.gz LNSMLCAQEMFRCV-BKPPORCPSA-N 1 0 211.290 0.291 10 30 BCEERO N#Cc1ccc(NCC2([NH3+])CCCC2)nn1 ZINC000594694452 412269668 /nfs/dbraw/zinc/26/96/68/412269668.db2.gz RGYDENIVCKHIHI-UHFFFAOYSA-N 1 0 217.276 1.032 10 30 BCEERO N#Cc1ccc(NCCOCCC[NH3+])nc1 ZINC000600955036 412269706 /nfs/dbraw/zinc/26/97/06/412269706.db2.gz IQZWENHRPJWFQR-UHFFFAOYSA-N 1 0 220.276 0.731 10 30 BCEERO N#Cc1ccc(N[C@H]2CC[C@H](C[NH3+])C2)nc1 ZINC000382458105 412274981 /nfs/dbraw/zinc/27/49/81/412274981.db2.gz LCKAWLVBAQNBDX-ONGXEEELSA-N 1 0 216.288 1.493 10 30 BCEERO N#Cc1ccc(N[C@H]2CC[C@@H](C[NH3+])C2)nc1 ZINC000382458101 412275422 /nfs/dbraw/zinc/27/54/22/412275422.db2.gz LCKAWLVBAQNBDX-KOLCDFICSA-N 1 0 216.288 1.493 10 30 BCEERO C=CCN(C(=O)[C@@H]([NH3+])COC)[C@H](C)COC ZINC000662855469 412325317 /nfs/dbraw/zinc/32/53/17/412325317.db2.gz UQQSOFPGHUKTFI-ZJUUUORDSA-N 1 0 230.308 0.010 10 30 BCEERO C=CCCC(C)(C)NC(=O)[C@H]([NH3+])COC ZINC000662954513 412353566 /nfs/dbraw/zinc/35/35/66/412353566.db2.gz VZZKNTZCJLEUHW-SECBINFHSA-N 1 0 214.309 0.821 10 30 BCEERO C[NH2+]C[C@@H](C)Nc1ccc(C#N)c(C)n1 ZINC000596034292 412291775 /nfs/dbraw/zinc/29/17/75/412291775.db2.gz YLTCSHWGNSDJSP-MRVPVSSYSA-N 1 0 204.277 1.282 10 30 BCEERO CC(C)[NH2+]CCCNc1ccc(C#N)nn1 ZINC000591427412 412295925 /nfs/dbraw/zinc/29/59/25/412295925.db2.gz BJPNFGOYSUIKRZ-UHFFFAOYSA-N 1 0 219.292 1.148 10 30 BCEERO Cc1cc(C#N)nc(NCCC2CC[NH2+]CC2)n1 ZINC000593232712 412301873 /nfs/dbraw/zinc/30/18/73/412301873.db2.gz BXEPYKXDSFXUKQ-UHFFFAOYSA-N 1 0 245.330 1.458 10 30 BCEERO Cc1cc(C#N)cc(NC[C@@H](C)C[NH3+])n1 ZINC000420212309 412302059 /nfs/dbraw/zinc/30/20/59/412302059.db2.gz GFPCSHCUBCIXQM-QMMMGPOBSA-N 1 0 204.277 1.268 10 30 BCEERO CN1CCO[C@@H](C[NH2+]Cc2ccc(C#N)cc2)C1 ZINC000105471304 173101917 /nfs/dbraw/zinc/10/19/17/173101917.db2.gz YWEYSYKUVDCMAU-AWEZNQCLSA-N 1 0 245.326 0.978 10 30 BCEERO C[N@@H+]1CC[C@@H](Nc2nccnc2C#N)C1 ZINC000054377859 173125231 /nfs/dbraw/zinc/12/52/31/173125231.db2.gz QYVURMAULFIDGU-MRVPVSSYSA-N 1 0 203.249 0.464 10 30 BCEERO C[N@H+]1[C@@H]2CC[C@H]1C[C@H](OS(C)(=O)=O)C2 ZINC000100017941 173206577 /nfs/dbraw/zinc/20/65/77/173206577.db2.gz JDDPSVBBPCQWAL-AYMMMOKOSA-N 1 0 219.306 0.588 10 30 BCEERO CNC(=O)CO/[NH+]=C/c1ccc(N(C)C)cc1 ZINC000003399417 173278920 /nfs/dbraw/zinc/27/89/20/173278920.db2.gz JULFFEWKRFDSHX-RIYZIHGNSA-N 1 0 235.287 0.849 10 30 BCEERO C[NH2+]CC(=O)N(CCC#N)Cc1cccnc1 ZINC000019814270 173325241 /nfs/dbraw/zinc/32/52/41/173325241.db2.gz RQTUTBPFYLWOLY-UHFFFAOYSA-N 1 0 232.287 0.543 10 30 BCEERO C[NH2+]CC[C@H](O)CN(C)c1ccc(C#N)cc1 ZINC000077366650 173359149 /nfs/dbraw/zinc/35/91/49/173359149.db2.gz FZAHUDDRYQZNLS-ZDUSSCGKSA-N 1 0 233.315 0.965 10 30 BCEERO C[NH2+]C[C@@H](O)COc1ccccc1C#N ZINC000019864851 173365503 /nfs/dbraw/zinc/36/55/03/173365503.db2.gz IOJSZIKURJOBAH-SNVBAGLBSA-N 1 0 206.245 0.517 10 30 BCEERO COC1=CC(=O)C=C/C1=C1\C=CC=C(N)[NH2+]1 ZINC000021984780 174012914 /nfs/dbraw/zinc/01/29/14/174012914.db2.gz IHLYECASCOPIIS-KTKRTIGZSA-N 1 0 216.240 0.869 10 30 BCEERO COCC(=O)Nc1cc(C#CC[NH3+])ccc1OC ZINC000049587392 174057562 /nfs/dbraw/zinc/05/75/62/174057562.db2.gz VMHRFHUNRRDRGG-UHFFFAOYSA-N 1 0 248.282 0.590 10 30 BCEERO COCC[N@H+](C[C@@H](C)/C(N)=N/O)[C@@H](C)COC ZINC000042607824 174297605 /nfs/dbraw/zinc/29/76/05/174297605.db2.gz HHKSFUGSSIVJGA-ZJUUUORDSA-N 1 0 247.339 0.352 10 30 BCEERO COc1ccc(C=NNC(N)=[NH2+])cc1[N+](=O)[O-] ZINC000048860848 175049635 /nfs/dbraw/zinc/04/96/35/175049635.db2.gz QGARKUOFULRQDT-XGICHPGQSA-N 1 0 237.219 0.420 10 30 BCEERO C[C@H]1C[NH+](CC/C(N)=N/O)C[C@H](C)O1 ZINC000019427445 177245167 /nfs/dbraw/zinc/24/51/67/177245167.db2.gz YZECBNJJKGZJLE-YUMQZZPRSA-N 1 0 201.270 0.232 10 30 BCEERO C[C@H]1NC(=O)CC[C@@H]1[NH2+]Cc1ccc(C#N)o1 ZINC000281516436 177393358 /nfs/dbraw/zinc/39/33/58/177393358.db2.gz AKIQQXDBLLOAMF-KCJUWKMLSA-N 1 0 233.271 0.908 10 30 BCEERO C[C@H]1NC(=O)CC[C@H]1[NH2+]Cc1ccc(C#N)o1 ZINC000281516440 177393948 /nfs/dbraw/zinc/39/39/48/177393948.db2.gz AKIQQXDBLLOAMF-LDYMZIIASA-N 1 0 233.271 0.908 10 30 BCEERO C[C@H]1[NH2+]CCC[C@H]1Nc1cnc(C#N)cn1 ZINC000129526648 177396330 /nfs/dbraw/zinc/39/63/30/177396330.db2.gz NBRWDQVFSUZATP-PSASIEDQSA-N 1 0 217.276 0.901 10 30 BCEERO C=CCOCCNC(=O)[C@@H]1CCC[NH2+][C@@H]1C ZINC000384495174 487719934 /nfs/dbraw/zinc/71/99/34/487719934.db2.gz VNWOJRXTDACXFX-GHMZBOCLSA-N 1 0 226.320 0.693 10 30 BCEERO C=C[C@H](C)NC(=O)C(C)(C)N1CC[NH2+]CC1 ZINC000158227195 487949306 /nfs/dbraw/zinc/94/93/06/487949306.db2.gz UKPSYKFDUJXWRT-JTQLQIEISA-N 1 0 225.336 0.361 10 30 BCEERO C#CCN1CC[N@@H+](CCOCC)[C@@H](C)C1 ZINC000105834821 323192476 /nfs/dbraw/zinc/19/24/76/323192476.db2.gz NZTGAFKDSGYCQV-LBPRGKRZSA-N 1 0 210.321 0.662 10 30 BCEERO C=CCNC(=O)C[N@H+]1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398874641 323194057 /nfs/dbraw/zinc/19/40/57/323194057.db2.gz FDKQRAYDIBJRQC-QJPTWQEYSA-N 1 0 238.331 0.381 10 30 BCEERO C[C@H]1CN(c2ccnc(C#N)n2)C[C@@H]1[NH+](C)C ZINC000310316949 326189912 /nfs/dbraw/zinc/18/99/12/326189912.db2.gz XRHKIMUXSIJABH-UWVGGRQHSA-N 1 0 231.303 0.735 10 30 BCEERO C=CCOCCNC(=O)[C@@H]1CCC[C@H]1C[NH3+] ZINC000304206186 487483380 /nfs/dbraw/zinc/48/33/80/487483380.db2.gz CWXOVDYLSBNGLA-WDEREUQCSA-N 1 0 226.320 0.680 10 30 BCEERO C=CCNC(=O)c1cc([C@@H]2CCC[NH2+]C2)n[nH]1 ZINC000229006367 518933080 /nfs/dbraw/zinc/93/30/80/518933080.db2.gz ZREAVKTXGZKFKJ-SECBINFHSA-N 1 0 234.303 0.793 10 30 BCEERO C[NH2+][C@@H](C)CNc1nc(C)cc(C#N)n1 ZINC000261536330 536345035 /nfs/dbraw/zinc/34/50/35/536345035.db2.gz RGVZDPYCKCEABW-QMMMGPOBSA-N 1 0 205.265 0.677 10 30 BCEERO COC[C@@H](C)NC(=[NH2+])NC[C@@H]1CC12CC2 ZINC000263035057 536521033 /nfs/dbraw/zinc/52/10/33/536521033.db2.gz BRUSSGMMXKESEG-BDAKNGLRSA-N 1 0 211.309 0.726 10 30 BCEERO 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[NH3+]CC#Cc1cnc(N2C(=O)CCC2=O)s1 ZINC000037471385 181347667 /nfs/dbraw/zinc/34/76/67/181347667.db2.gz FNQASXXGQRJLOB-UHFFFAOYSA-N 1 0 235.268 0.107 10 30 BCEERO [NH3+]CC#Cc1cncc(C(=O)Nc2cn[nH]c2)c1 ZINC000049629412 181347900 /nfs/dbraw/zinc/34/79/00/181347900.db2.gz INYLGROXXJGZGM-UHFFFAOYSA-N 1 0 241.254 0.367 10 30 BCEERO [NH3+]CC#Cc1ccsc1Cn1cnccc1=O ZINC000104274880 181348056 /nfs/dbraw/zinc/34/80/56/181348056.db2.gz CBPPYXIPWWQYOS-UHFFFAOYSA-N 1 0 245.307 0.663 10 30 BCEERO C#CCN(C)CCC[NH2+]C[C@H](O)C(C)(C)C ZINC000382327386 367507565 /nfs/dbraw/zinc/50/75/65/367507565.db2.gz VKNKMDAQOHQOOJ-LBPRGKRZSA-N 1 0 226.364 0.938 10 30 BCEERO C#CC[N@@H+](C)CCCNC(=O)[C@H]1OCC[C@H]1C ZINC000383152703 367602050 /nfs/dbraw/zinc/60/20/50/367602050.db2.gz KAILDXVQIUDZOQ-NEPJUHHUSA-N 1 0 238.331 0.483 10 30 BCEERO C[C@H]1C[N@H+](C)CC[C@H]1NC(=O)CS ZINC000253311870 368927008 /nfs/dbraw/zinc/92/70/08/368927008.db2.gz VLLGGAGFZIJTKH-JGVFFNPUSA-N 1 0 202.323 0.373 10 30 BCEERO C[NH2+][C@@H](C)CNC(=O)c1cccc(C#N)c1 ZINC000304305853 369498953 /nfs/dbraw/zinc/49/89/53/369498953.db2.gz PQSQUIZDYPJJIH-VIFPVBQESA-N 1 0 217.272 0.896 10 30 BCEERO COC[C@H](O)C[NH2+][C@@H]1CCCC[C@H]1C#N ZINC000250484155 369533944 /nfs/dbraw/zinc/53/39/44/369533944.db2.gz YETMZOIMGJUQOK-HBNTYKKESA-N 1 0 212.293 0.666 10 30 BCEERO Cc1cc(C)c(C#N)c(N(C)CCOCC[NH3+])n1 ZINC000600955584 369577412 /nfs/dbraw/zinc/57/74/12/369577412.db2.gz CWZQPYJCSSDEFU-UHFFFAOYSA-N 1 0 248.330 0.982 10 30 BCEERO C[C@H]1CN(c2cncc(C#N)n2)C[C@H]1C[NH3+] ZINC000600888520 369571959 /nfs/dbraw/zinc/57/19/59/369571959.db2.gz YIPIZGCVTBJAPS-DTWKUNHWSA-N 1 0 217.276 0.379 10 30 BCEERO C[NH2+]CCOCCN(C)c1cc(C#N)ccn1 ZINC000600953936 369575461 /nfs/dbraw/zinc/57/54/61/369575461.db2.gz HCQVVNWNRJWRPG-UHFFFAOYSA-N 1 0 234.303 0.625 10 30 BCEERO C[NH2+]CCOCCN(C)c1cncc(C#N)n1 ZINC000600951498 369578470 /nfs/dbraw/zinc/57/84/70/369578470.db2.gz KXLOUSJYAFZVLV-UHFFFAOYSA-N 1 0 235.291 0.020 10 30 BCEERO C[C@@H]1CC[C@@H](Nc2nccnc2C#N)C[NH2+]1 ZINC000600954628 369578495 /nfs/dbraw/zinc/57/84/95/369578495.db2.gz FPBZAAFVORVRPK-RKDXNWHRSA-N 1 0 217.276 0.901 10 30 BCEERO C[NH2+]CCOCCN(C)c1ccncc1C#N ZINC000600954369 369578582 /nfs/dbraw/zinc/57/85/82/369578582.db2.gz ZLZCOXPFEUEFHL-UHFFFAOYSA-N 1 0 234.303 0.625 10 30 BCEERO C[C@H]1C[C@@H]([NH3+])CN1c1cncc(C#N)n1 ZINC000600963525 369580318 /nfs/dbraw/zinc/58/03/18/369580318.db2.gz XBFPOFPGXICOHK-JGVFFNPUSA-N 1 0 203.249 0.274 10 30 BCEERO C[C@@H]1CN(c2cccc(C#N)n2)C[C@@H]1C[NH3+] ZINC000600962176 369580667 /nfs/dbraw/zinc/58/06/67/369580667.db2.gz ZHQDZNRVBTVLDK-ZJUUUORDSA-N 1 0 216.288 0.984 10 30 BCEERO C[C@H]1CN(c2ncccc2C#N)C[C@@H]1C[NH3+] ZINC000600961694 369581168 /nfs/dbraw/zinc/58/11/68/369581168.db2.gz UYMYCTCLGBMIFK-ONGXEEELSA-N 1 0 216.288 0.984 10 30 BCEERO C[C@@H]1CN(c2cccnc2C#N)C[C@@H]1C[NH3+] ZINC000600961666 369581304 /nfs/dbraw/zinc/58/13/04/369581304.db2.gz QXVPNHPZILLBSM-ZJUUUORDSA-N 1 0 216.288 0.984 10 30 BCEERO Cc1cc(C#N)nc(N2C[C@@H](C[NH3+])[C@H](C)C2)n1 ZINC000600961131 369581639 /nfs/dbraw/zinc/58/16/39/369581639.db2.gz IFSSERVKJHJFFM-PSASIEDQSA-N 1 0 231.303 0.688 10 30 BCEERO C[C@@H]1CN(c2ncccc2C#N)C[C@H]1C[NH3+] ZINC000600961692 369582312 /nfs/dbraw/zinc/58/23/12/369582312.db2.gz UYMYCTCLGBMIFK-MWLCHTKSSA-N 1 0 216.288 0.984 10 30 BCEERO C[C@@H]1C[C@@H]([NH3+])CN1c1cncc(C#N)n1 ZINC000600963524 369582421 /nfs/dbraw/zinc/58/24/21/369582421.db2.gz XBFPOFPGXICOHK-HTQZYQBOSA-N 1 0 203.249 0.274 10 30 BCEERO CC[C@@H](C#N)C(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000251222041 369739094 /nfs/dbraw/zinc/73/90/94/369739094.db2.gz NAHFSWVZOJKOCC-QWRGUYRKSA-N 1 0 221.304 0.843 10 30 BCEERO C[C@@H]1CN(c2ccnc(C#N)n2)C[C@H]1C[NH3+] ZINC000601984446 369730162 /nfs/dbraw/zinc/73/01/62/369730162.db2.gz RGXSELNAKZKXEG-RKDXNWHRSA-N 1 0 217.276 0.379 10 30 BCEERO C[C@H](CC#N)N(C)C(=O)[C@H]1CCC[NH2+]C1 ZINC000063093173 370130328 /nfs/dbraw/zinc/13/03/28/370130328.db2.gz UFKFQXIKIDUSQA-ZJUUUORDSA-N 1 0 209.293 0.747 10 30 BCEERO C=C(C)[C@H]([NH3+])[C@@H]1CCCCS1(=O)=O ZINC000131329549 371590172 /nfs/dbraw/zinc/59/01/72/371590172.db2.gz FMPIWHWUGQMMEL-IUCAKERBSA-N 1 0 203.307 0.857 10 30 BCEERO C[C@H](CC#N)N(C)C(=O)[C@@H]1CC[C@@H]([NH3+])C1 ZINC000227797677 371939660 /nfs/dbraw/zinc/93/96/60/371939660.db2.gz GRAZXMRTILIHEV-OPRDCNLKSA-N 1 0 209.293 0.874 10 30 BCEERO Cc1ccnc(N2CCO[C@@H]([C@@H](C)[NH3+])C2)c1C#N ZINC000132998655 371966229 /nfs/dbraw/zinc/96/62/29/371966229.db2.gz XNEMCTIBJABCRN-ZYHUDNBSSA-N 1 0 246.314 0.814 10 30 BCEERO C=C[C@H](C)NC(=O)[C@H]1CSCC[NH2+]1 ZINC000229221882 372128690 /nfs/dbraw/zinc/12/86/90/372128690.db2.gz JGDCYCVLXFTZQX-JGVFFNPUSA-N 1 0 200.307 0.382 10 30 BCEERO C[C@@H](C#N)CSc1nc(N)cc(N)[nH+]1 ZINC000040419182 373250477 /nfs/dbraw/zinc/25/04/77/373250477.db2.gz WZDBAGXURKMJJP-YFKPBYRVSA-N 1 0 209.278 0.893 10 30 BCEERO N#CC1(NCC(F)(F)F)CC[NH2+]CC1 ZINC000040695240 373613656 /nfs/dbraw/zinc/61/36/56/373613656.db2.gz XBQPLBLJBFHSHI-UHFFFAOYSA-N 1 0 207.199 0.784 10 30 BCEERO CCCN[C@@H](C#N)CN1CCC[C@@H]1C[NH+](C)C ZINC000061652778 169273790 /nfs/dbraw/zinc/27/37/90/169273790.db2.gz FFCRZBPMBOZOIK-QWHCGFSZSA-N 1 0 238.379 0.904 10 30 BCEERO C=CC[N+]1(CC#CC(C)(C)O)CCOCC1 ZINC000000200837 383903693 /nfs/dbraw/zinc/90/36/93/383903693.db2.gz ODVRPYVJPOFVCL-UHFFFAOYSA-N 1 0 224.324 0.794 10 30 BCEERO C=C(Cl)C[NH2+][C@@H]1CCC(=O)N[C@@H]1C ZINC000298617721 383970897 /nfs/dbraw/zinc/97/08/97/383970897.db2.gz ULIBYAFTSSSJGA-HTQZYQBOSA-N 1 0 202.685 0.996 10 30 BCEERO CN(c1ncccc1C#N)[C@@H]1CC[NH2+]C1 ZINC000070896901 384374104 /nfs/dbraw/zinc/37/41/04/384374104.db2.gz QNZCZBUXMGYRTI-SNVBAGLBSA-N 1 0 202.261 0.751 10 30 BCEERO CN(c1ncccc1C#N)[C@H]1CC[NH2+]C1 ZINC000070896911 384375357 /nfs/dbraw/zinc/37/53/57/384375357.db2.gz QNZCZBUXMGYRTI-JTQLQIEISA-N 1 0 202.261 0.751 10 30 BCEERO CN(c1cc(C#N)ccn1)[C@H]1CC[NH2+]C1 ZINC000070897292 384444578 /nfs/dbraw/zinc/44/45/78/384444578.db2.gz GKNFYPCWLRUGEE-JTQLQIEISA-N 1 0 202.261 0.751 10 30 BCEERO N#C[C@@H]1CCCC[C@@H]1[NH2+]C[C@@H]1CCC(=O)N1 ZINC000070628284 384601890 /nfs/dbraw/zinc/60/18/90/384601890.db2.gz XTAFWHQLFQHFGD-DCAQKATOSA-N 1 0 221.304 0.937 10 30 BCEERO CC#CCCN1CCO[C@@H](C[NH+](C)C)C1 ZINC000155563552 384731214 /nfs/dbraw/zinc/73/12/14/384731214.db2.gz UYRQMAKJCSGVFN-LBPRGKRZSA-N 1 0 210.321 0.662 10 30 BCEERO C=CCN(C)C(=O)[C@]1(COC)CCC[NH2+]1 ZINC000643770469 385183235 /nfs/dbraw/zinc/18/32/35/385183235.db2.gz CLAJCRRSTCLKLM-LLVKDONJSA-N 1 0 212.293 0.399 10 30 BCEERO Cc1cc(NC[C@H]2C[NH2+]CCO2)cc(C#N)n1 ZINC000308237045 385410620 /nfs/dbraw/zinc/41/06/20/385410620.db2.gz DTEZHXOWEOPCRW-GFCCVEGCSA-N 1 0 232.287 0.662 10 30 BCEERO C#CCNC(=[NH+]C)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000262452601 533141708 /nfs/dbraw/zinc/14/17/08/533141708.db2.gz KCHQYTTXBBHZKM-LLVKDONJSA-N 1 0 245.330 0.418 10 30 BCEERO C#CC[N@H+]1CCCN(c2ccc(C)nn2)CC1 ZINC000105800966 533151630 /nfs/dbraw/zinc/15/16/30/533151630.db2.gz IUYGTSCRTIERGA-UHFFFAOYSA-N 1 0 230.315 0.930 10 30 BCEERO C#CC[N@@H+]1CCC[C@@H](Cn2cncn2)C1 ZINC000105883302 533153498 /nfs/dbraw/zinc/15/34/98/533153498.db2.gz CGCFQCXIPWFYTQ-LLVKDONJSA-N 1 0 204.277 0.623 10 30 BCEERO CC[N@H+](C)CCNc1ccc(C#N)nn1 ZINC000301846265 385936915 /nfs/dbraw/zinc/93/69/15/385936915.db2.gz UFNLVRVXFBEQNX-UHFFFAOYSA-N 1 0 205.265 0.712 10 30 BCEERO CCCCCCCCNC(=O)[C@H]([NH3+])CO ZINC000106198970 386230421 /nfs/dbraw/zinc/23/04/21/386230421.db2.gz UERKQFPRZJAJTN-SNVBAGLBSA-N 1 0 216.325 0.783 10 30 BCEERO Cc1cc(NC[C@@H]2CCC[NH2+]2)c(C#N)cn1 ZINC000398985865 386321464 /nfs/dbraw/zinc/32/14/64/386321464.db2.gz GYMXBAOFEQHMGF-NSHDSACASA-N 1 0 216.288 0.848 10 30 BCEERO COCC[NH2+]CCNc1ccc(C#N)nc1 ZINC000215511047 386591722 /nfs/dbraw/zinc/59/17/22/386591722.db2.gz YCVOTTQQRVKLJF-UHFFFAOYSA-N 1 0 220.276 0.601 10 30 BCEERO COCC[NH2+]CCNc1cc(C)ncc1C#N ZINC000399008836 386550293 /nfs/dbraw/zinc/55/02/93/386550293.db2.gz BIAVXXFSEDIDFQ-UHFFFAOYSA-N 1 0 234.303 0.332 10 30 BCEERO Cc1cc(NC[C@@H]2C[NH2+]CCO2)c(C#N)cn1 ZINC000399025078 386612793 /nfs/dbraw/zinc/61/27/93/386612793.db2.gz GVQBDLCKMVIOFV-NSHDSACASA-N 1 0 232.287 0.084 10 30 BCEERO Cc1cc(C#N)cc(NC[C@H]2C[NH2+]CCO2)n1 ZINC000161791560 386693961 /nfs/dbraw/zinc/69/39/61/386693961.db2.gz MDBQYNPZTGQALY-LLVKDONJSA-N 1 0 232.287 0.662 10 30 BCEERO C[N@@H+]1CC[C@@]2(CCN(C(C)(C)C=O)C2)C1 ZINC000306564009 387379651 /nfs/dbraw/zinc/37/96/51/387379651.db2.gz WEMJRXCPCGDYGU-GFCCVEGCSA-N 1 0 210.321 0.992 10 30 BCEERO C[C@H]1COCCN1C(=O)[C@@H]([NH3+])CCCC#N ZINC000424096633 387502492 /nfs/dbraw/zinc/50/24/92/387502492.db2.gz PLXGUIKNQBUSBA-UWVGGRQHSA-N 1 0 225.292 0.255 10 30 BCEERO C[NH+](C)[C@H]1CCN(C(=O)c2ccc(C#N)cn2)C1 ZINC000104210017 387485016 /nfs/dbraw/zinc/48/50/16/387485016.db2.gz DMWOJTMVVAQGCN-NSHDSACASA-N 1 0 244.298 0.729 10 30 BCEERO N#CCCC[C@H]([NH3+])C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000424112062 387546002 /nfs/dbraw/zinc/54/60/02/387546002.db2.gz IFZYOIQINBUGNJ-DCAQKATOSA-N 1 0 239.319 0.285 10 30 BCEERO C[C@@H]1COC[C@H](C)N1C(=O)[C@@H]([NH3+])CCCC#N ZINC000424132615 387637981 /nfs/dbraw/zinc/63/79/81/387637981.db2.gz WKESEPLHKIBQJS-AXFHLTTASA-N 1 0 239.319 0.643 10 30 BCEERO N#Cc1nccnc1NCC12CC(C1)C[NH2+]2 ZINC000596027160 388400645 /nfs/dbraw/zinc/40/06/45/388400645.db2.gz PATMTSIGKBYOLA-UHFFFAOYSA-N 1 0 215.260 0.512 10 30 BCEERO Cc1n[n+](CC(=O)Nc2ccccc2)c(C)n1N ZINC000040163779 388412639 /nfs/dbraw/zinc/41/26/39/388412639.db2.gz SPADTHKPNXJCRB-UHFFFAOYSA-O 1 0 246.294 0.140 10 30 BCEERO C=C(C)CS(=O)(=O)N1CC[C@@H]([NH+](C)C)C1 ZINC000189587870 388639724 /nfs/dbraw/zinc/63/97/24/388639724.db2.gz NNDZULJVDOGFSA-SNVBAGLBSA-N 1 0 232.349 0.528 10 30 BCEERO N#Cc1ccnc([S@@](=O)[C@@H]2CCC[NH2+]C2)c1 ZINC000095073366 388758157 /nfs/dbraw/zinc/75/81/57/388758157.db2.gz VHCCVWTYFDHYEG-QLJPJBMISA-N 1 0 235.312 0.813 10 30 BCEERO C#C[C@@H](O)[C@]1([NH3+])CCN(Cc2ccccc2)C1 ZINC000575495331 388958925 /nfs/dbraw/zinc/95/89/25/388958925.db2.gz ZJOWKMSBRPZNLQ-KGLIPLIRSA-N 1 0 230.311 0.584 10 30 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[NH3+][C@@H]1Cc2c(Cl)cccc2N(O)C1=O ZINC000039188731 132350713 /nfs/dbraw/zinc/35/07/13/132350713.db2.gz GWPBRSYWMWWJNP-SSDOTTSWSA-N 1 0 212.636 0.946 10 30 BCEERO N#Cc1nccnc1N1CCC[C@H](C[NH3+])C1 ZINC000054378611 132364556 /nfs/dbraw/zinc/36/45/56/132364556.db2.gz UXBWKZCCCDYDTM-SECBINFHSA-N 1 0 217.276 0.523 10 30 BCEERO CC#CC[N@@H+]1C[C@@H](C)[C@H](N2CCOCC2)C1 ZINC000177265705 134296648 /nfs/dbraw/zinc/29/66/48/134296648.db2.gz ICXISCKCZTWEBF-CHWSQXEVSA-N 1 0 222.332 0.662 10 30 BCEERO C=CCNC(=O)N1CC[N@@H+](C[C@@H](C)O)[C@H](C)C1 ZINC000184208579 134359714 /nfs/dbraw/zinc/35/97/14/134359714.db2.gz NZFQIHLGAQKVOZ-GHMZBOCLSA-N 1 0 241.335 0.269 10 30 BCEERO C[C@H](C#N)C(=O)N1C[C@@H]2CCC[N@@H+]2C[C@@H]1C ZINC000227711003 134384866 /nfs/dbraw/zinc/38/48/66/134384866.db2.gz UTQMTHKATOBNRD-VWYCJHECSA-N 1 0 221.304 0.841 10 30 BCEERO CC[C@H](O)C[NH+]1CCN([C@H](C)C#N)CC1 ZINC000070995426 135016494 /nfs/dbraw/zinc/01/64/94/135016494.db2.gz HUQGEQIYWYYQSI-MNOVXSKESA-N 1 0 211.309 0.287 10 30 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C=CCOCCNC(=O)[C@]1(COC)CCC[NH2+]1 ZINC000659380478 411395835 /nfs/dbraw/zinc/39/58/35/411395835.db2.gz BHILJTQGZYUHRW-GFCCVEGCSA-N 1 0 242.319 0.074 10 30 BCEERO CCNC(=O)c1ccc(C#CC[NH3+])s1 ZINC000040233733 170101313 /nfs/dbraw/zinc/10/13/13/170101313.db2.gz NHLOYKCAEGCNGG-UHFFFAOYSA-N 1 0 208.286 0.808 10 30 BCEERO CCNC(=O)c1ccc(OC)c(C#CC[NH3+])c1 ZINC000038074483 170102994 /nfs/dbraw/zinc/10/29/94/170102994.db2.gz TUHKESVNFYNCND-UHFFFAOYSA-N 1 0 232.283 0.755 10 30 BCEERO CCNC(=O)c1ccccc1C#CC[NH3+] ZINC000037473222 170103719 /nfs/dbraw/zinc/10/37/19/170103719.db2.gz GRUIULKGQBHEIW-UHFFFAOYSA-N 1 0 202.257 0.747 10 30 BCEERO CCN[C@@H](C#N)CCN(C)C1CC[NH+](C)CC1 ZINC000062369281 170137655 /nfs/dbraw/zinc/13/76/55/170137655.db2.gz ATLGNUIUBZJMOE-GFCCVEGCSA-N 1 0 238.379 0.904 10 30 BCEERO CCN[C@@](C)(C#N)CN1CC[N@H+](CC)[C@H](C)C1 ZINC000104132281 170155407 /nfs/dbraw/zinc/15/54/07/170155407.db2.gz JGENLJWOYSDKHU-OLZOCXBDSA-N 1 0 238.379 0.904 10 30 BCEERO CCOCC(=O)Nc1ccc(C#CC[NH3+])cc1 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C[C@@H]1CCC[C@H]([NH2+]CC(=O)NCC#N)C1 ZINC000037255579 176143494 /nfs/dbraw/zinc/14/34/94/176143494.db2.gz YIYSFTFQRJWDAU-ZJUUUORDSA-N 1 0 209.293 0.794 10 30 BCEERO C[C@@H]1C[NH2+]C[C@@H]1C(=O)N(CCC#N)CCC#N ZINC000104209754 176328590 /nfs/dbraw/zinc/32/85/90/176328590.db2.gz UDRMRSRDKLLXRR-MNOVXSKESA-N 1 0 234.303 0.498 10 30 BCEERO C[C@@H]1[NH2+]CCC[C@H]1Nc1cnc(C#N)cn1 ZINC000129526887 176459953 /nfs/dbraw/zinc/45/99/53/176459953.db2.gz NBRWDQVFSUZATP-WCBMZHEXSA-N 1 0 217.276 0.901 10 30 BCEERO C[C@H]1CC(=O)N(CC#CC[NH+]2CCCC2)C1 ZINC000013833830 177061850 /nfs/dbraw/zinc/06/18/50/177061850.db2.gz VMGDLEOEFRXHLI-LBPRGKRZSA-N 1 0 220.316 0.954 10 30 BCEERO C=CCOCCNC(=O)[C@H]1CCC[C@@H]1C[NH3+] ZINC000304206182 487670830 /nfs/dbraw/zinc/67/08/30/487670830.db2.gz CWXOVDYLSBNGLA-MNOVXSKESA-N 1 0 226.320 0.680 10 30 BCEERO C[NH2+]CCCN(C)c1c(C#N)c(C)nn1C ZINC000087471905 259044854 /nfs/dbraw/zinc/04/48/54/259044854.db2.gz PVJXILBWYQAXPH-UHFFFAOYSA-N 1 0 221.308 0.646 10 30 BCEERO CCCc1nn(CC[NH+](C)C)c(N)c1C#N ZINC000087503604 259044871 /nfs/dbraw/zinc/04/48/71/259044871.db2.gz HOXHKXUWFBNZNQ-UHFFFAOYSA-N 1 0 221.308 0.851 10 30 BCEERO C[C@@H]1[NH2+]CCC[C@@H]1Nc1ccncc1C#N ZINC000398990195 262773364 /nfs/dbraw/zinc/77/33/64/262773364.db2.gz KRJKGUIVILFRDS-ONGXEEELSA-N 1 0 216.288 0.928 10 30 BCEERO CN(C[C@H]1CC[N@H+](C)C1)c1cc(C#N)ncn1 ZINC000258787076 323003628 /nfs/dbraw/zinc/00/36/28/323003628.db2.gz LEMURLAQEMYXQO-JTQLQIEISA-N 1 0 231.303 0.736 10 30 BCEERO C=CC[C@H](CO)[NH2+]C[C@H](O)C(C)(C)C ZINC000321060461 323185566 /nfs/dbraw/zinc/18/55/66/323185566.db2.gz YHWYZLGVMDUUFL-ZJUUUORDSA-N 1 0 201.310 0.920 10 30 BCEERO COCC#CC[N@@H+]1CCC[C@@H]1CCCO ZINC000677819011 488134273 /nfs/dbraw/zinc/13/42/73/488134273.db2.gz ZOPFJCCHQXOJLE-GFCCVEGCSA-N 1 0 211.305 0.873 10 30 BCEERO C=CCOCCNC(=O)[C@@H]([NH3+])CCC ZINC000308566752 488207864 /nfs/dbraw/zinc/20/78/64/488207864.db2.gz YTIVNOXNAPQEDX-VIFPVBQESA-N 1 0 200.282 0.433 10 30 BCEERO C=C(C)[C@H](CO)[NH2+][C@@H]1CCCC[C@H]1C(N)=O ZINC000309701013 491058723 /nfs/dbraw/zinc/05/87/23/491058723.db2.gz SUTOEYICZXEZTR-MXWKQRLJSA-N 1 0 226.320 0.557 10 30 BCEERO C=CC[N@@H+]1C[C@H](N2CCOCC2)[C@@H](C)C1 ZINC000177242102 534855395 /nfs/dbraw/zinc/85/53/95/534855395.db2.gz MCJCAEWBARIWNI-RYUDHWBXSA-N 1 0 210.321 0.825 10 30 BCEERO C=CCOCC(=O)N[C@H]1CCC[C@@H]1C[NH3+] ZINC000261590497 534870719 /nfs/dbraw/zinc/87/07/19/534870719.db2.gz UOKUSFHNQPQAKA-ZJUUUORDSA-N 1 0 212.293 0.433 10 30 BCEERO C[NH+]=C(NC[C@@H]1CCC[C@H]1O)NC1CC1 ZINC000262694420 536304545 /nfs/dbraw/zinc/30/45/45/536304545.db2.gz WZUPKDHGVWLWLA-WCBMZHEXSA-N 1 0 211.309 0.475 10 30 BCEERO C[NH2+][C@H](C)CNc1nc(C)cc(C#N)n1 ZINC000261536329 536404516 /nfs/dbraw/zinc/40/45/16/536404516.db2.gz RGVZDPYCKCEABW-MRVPVSSYSA-N 1 0 205.265 0.677 10 30 BCEERO CC(=O)N(C)[C@@H](C)C#CC[NH+]1CCCC1 ZINC000002021742 560185789 /nfs/dbraw/zinc/18/57/89/560185789.db2.gz VHYUYQHTMPWAPK-NSHDSACASA-N 1 0 208.305 0.952 10 30 in-vitro 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C[C@H]1CN(CCOCCC#N)C[C@@H]1[NH+](C)C ZINC000339054710 136271311 /nfs/dbraw/zinc/27/13/11/136271311.db2.gz BTPJWYADTCETTH-RYUDHWBXSA-N 1 0 225.336 0.799 10 30 BCEERO CN(C[C@H]1CC[N@H+](C)C1)c1ccnc(C#N)n1 ZINC000310481776 343509128 /nfs/dbraw/zinc/50/91/28/343509128.db2.gz DDCWMQZZADJSJT-JTQLQIEISA-N 1 0 231.303 0.736 10 30 BCEERO N#Cc1cccc([C@@H]2COCCN(CC[NH3+])C2)c1 ZINC000616661813 343534013 /nfs/dbraw/zinc/53/40/13/343534013.db2.gz YYBMXHDUCAGWAL-AWEZNQCLSA-N 1 0 245.326 0.933 10 30 BCEERO CCOC[C@H](O)C[NH2+][C@@H]1CCC[C@H]1C#N ZINC000379978152 343663688 /nfs/dbraw/zinc/66/36/88/343663688.db2.gz RGHBZBFKRHVBKV-HBNTYKKESA-N 1 0 212.293 0.666 10 30 BCEERO CC[NH2+][C@H](C)CNc1nccnc1C#N ZINC000387626546 346968709 /nfs/dbraw/zinc/96/87/09/346968709.db2.gz DHENZIHHZFVOEV-MRVPVSSYSA-N 1 0 205.265 0.758 10 30 BCEERO C#C[C@H](C)[NH2+][C@H]1CCS(=O)(=O)[C@@H]1C ZINC000306733711 343881915 /nfs/dbraw/zinc/88/19/15/343881915.db2.gz NHMXOMQZSFKTIK-YIZRAAEISA-N 1 0 201.291 0.173 10 30 BCEERO 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ZINC000013436498 181322703 /nfs/dbraw/zinc/32/27/03/181322703.db2.gz IEXYVCGMEAVGCW-UHFFFAOYSA-N 1 0 215.054 0.749 10 30 BCEERO N=C(N)Nc1nc(-c2c[nH]c(C=O)c2)cs1 ZINC000027631935 181322850 /nfs/dbraw/zinc/32/28/50/181322850.db2.gz QBYIEBPWRFBCGX-UHFFFAOYSA-N 1 0 235.272 0.856 10 30 BCEERO C=C(C)C[NH2+][C@@H]1CCN(S(C)(=O)=O)C[C@H]1C ZINC000309732759 491155254 /nfs/dbraw/zinc/15/52/54/491155254.db2.gz BOAPDVAFNVVPAP-GHMZBOCLSA-N 1 0 246.376 0.822 10 30 BCEERO [NH3+]C1CC(NC(=O)C#Cc2ccccc2)C1 ZINC000036237205 181340327 /nfs/dbraw/zinc/34/03/27/181340327.db2.gz CBBZNDLLZHWQDM-UHFFFAOYSA-N 1 0 214.268 0.644 10 30 BCEERO [NH3+]CC#Cc1cccc(C(=O)Nc2cn[nH]c2)c1 ZINC000037571113 181346939 /nfs/dbraw/zinc/34/69/39/181346939.db2.gz LVXKLBRICWTMTQ-UHFFFAOYSA-N 1 0 240.266 0.972 10 30 BCEERO [NH3+]CC(=O)N1CCC2(CC(CS)C2)C1 ZINC000095077479 181347671 /nfs/dbraw/zinc/34/76/71/181347671.db2.gz UCUYURHUXXKZDX-UHFFFAOYSA-N 1 0 214.334 0.504 10 30 BCEERO [NH3+]CC#Cc1csc(Cn2cccnc2=O)c1 ZINC000043689173 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367258304 /nfs/dbraw/zinc/25/83/04/367258304.db2.gz LZFRQBJKBSLBDG-LLVKDONJSA-N 1 0 246.376 0.966 10 30 BCEERO N#C[C@@H]1CCCC[C@H]1[NH2+]CCOCCO ZINC000054829732 369102283 /nfs/dbraw/zinc/10/22/83/369102283.db2.gz XPRDILBEKCPPSE-WDEREUQCSA-N 1 0 212.293 0.667 10 30 BCEERO N#Cc1nccnc1NCC[NH2+]C1CC1 ZINC000054378652 369067076 /nfs/dbraw/zinc/06/70/76/369067076.db2.gz PJMRUMHCIKKWGX-UHFFFAOYSA-N 1 0 203.249 0.512 10 30 BCEERO N#Cc1cncc(N2CC[C@@H](C[NH3+])C2)n1 ZINC000401466597 369364133 /nfs/dbraw/zinc/36/41/33/369364133.db2.gz VHEKCQRMMJUJLZ-QMMMGPOBSA-N 1 0 203.249 0.133 10 30 BCEERO N#Cc1cncc(N[C@@H](CC[NH3+])C(F)F)n1 ZINC000401489845 369364824 /nfs/dbraw/zinc/36/48/24/369364824.db2.gz XKZVQGBLDQUFMP-ZETCQYMHSA-N 1 0 227.218 0.743 10 30 BCEERO C[C@@H]([NH3+])C[C@@H](C)Nc1cncc(C#N)n1 ZINC000401476438 369365047 /nfs/dbraw/zinc/36/50/47/369365047.db2.gz LZWBWCRHUBJUGR-HTQZYQBOSA-N 1 0 205.265 0.886 10 30 BCEERO C[C@@H]([NH3+])[C@H]1CCCN(c2cncc(C#N)n2)C1 ZINC000401497780 369367648 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135170185 /nfs/dbraw/zinc/17/01/85/135170185.db2.gz PMCLKVQYPPGIQN-GZMMTYOYSA-N 1 0 202.261 0.737 10 30 BCEERO C[C@H]1CN(c2cccc(C#N)n2)C[C@H]1[NH3+] ZINC000261536711 135172310 /nfs/dbraw/zinc/17/23/10/135172310.db2.gz SOSHLVZOWUSABH-WCBMZHEXSA-N 1 0 202.261 0.737 10 30 BCEERO C[C@H]1CN(c2ccc(C#N)nc2)C[C@H]1[NH3+] ZINC000261538029 135175804 /nfs/dbraw/zinc/17/58/04/135175804.db2.gz XEVHRTYAKZCOJU-GZMMTYOYSA-N 1 0 202.261 0.737 10 30 BCEERO N#Cc1cccc(NC(=O)NCC2(O)C[NH2+]C2)c1 ZINC000261581529 135222669 /nfs/dbraw/zinc/22/26/69/135222669.db2.gz QQIACIBEHSRHMD-UHFFFAOYSA-N 1 0 246.270 0.014 10 30 BCEERO N#Cc1ccc(N2CC[C@@H]3C[NH2+]C[C@H]3C2)cn1 ZINC000261546716 135239452 /nfs/dbraw/zinc/23/94/52/135239452.db2.gz HEGBUMKDTYIQEE-MNOVXSKESA-N 1 0 228.299 0.999 10 30 BCEERO CNC(NCc1nnc(C(C)C)s1)=[NH+]C ZINC000261815358 135255041 /nfs/dbraw/zinc/25/50/41/135255041.db2.gz TVQLJOJGMMXSRY-UHFFFAOYSA-N 1 0 227.337 0.956 10 30 BCEERO Cc1cc(CNC(=[NH2+])N2CCOCC2)nc(C)n1 ZINC000261889536 135259927 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178364117 /nfs/dbraw/zinc/36/41/17/178364117.db2.gz KZJSZTDKGRHTGA-NSHDSACASA-N 1 0 232.287 0.662 10 30 BCEERO C=C[C@@H](C(=O)OC)N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC000304240570 342695100 /nfs/dbraw/zinc/69/51/00/342695100.db2.gz YGNMBHVNKGDDID-NEPJUHHUSA-N 1 0 238.331 0.884 10 30 BCEERO C=CCC[NH2+][C@@H]1CCN(S(C)(=O)=O)C[C@@H]1C ZINC000381212563 538996914 /nfs/dbraw/zinc/99/69/14/538996914.db2.gz HJGHVMHBFOVLNE-WDEREUQCSA-N 1 0 246.376 0.822 10 30 BCEERO N/C(CC[N@@H+]1CCCSCC1)=N/O ZINC000042444002 362000626 /nfs/dbraw/zinc/00/06/26/362000626.db2.gz DCOLEAFZAXKISJ-UHFFFAOYSA-N 1 0 203.311 0.562 10 30 BCEERO C=CCCCN(C)C(=O)[C@H]1C[C@@H](OC)C[NH2+]1 ZINC000159156354 343201642 /nfs/dbraw/zinc/20/16/42/343201642.db2.gz VDYJMHFADROTQW-GHMZBOCLSA-N 1 0 226.320 0.788 10 30 BCEERO C[C@H](C#N)C[NH2+]C1CCS(=O)(=O)CC1 ZINC000036332060 343316008 /nfs/dbraw/zinc/31/60/08/343316008.db2.gz BMMPPKJIIZRFLI-MRVPVSSYSA-N 1 0 216.306 0.313 10 30 BCEERO O=CC1CC[NH+](C[C@H]2CNC(=O)O2)CC1 ZINC000054239104 343422676 /nfs/dbraw/zinc/42/26/76/343422676.db2.gz PWLBUJJGGFQYCP-SECBINFHSA-N 1 0 212.249 0.006 10 30 BCEERO C[C@@H]1CCN(c2cc(C#N)ncn2)C[C@@H]1C[NH3+] ZINC000310320446 343424395 /nfs/dbraw/zinc/42/43/95/343424395.db2.gz WOLGYESPSPGFJD-ZJUUUORDSA-N 1 0 231.303 0.769 10 30 BCEERO C[C@H]1CCN(c2cc(C#N)ncn2)C[C@H]1C[NH3+] ZINC000310320445 343424619 /nfs/dbraw/zinc/42/46/19/343424619.db2.gz WOLGYESPSPGFJD-VHSXEESVSA-N 1 0 231.303 0.769 10 30 BCEERO C[C@H](CC#N)N(C)C(=O)[C@@H]1CC[C@H]([NH3+])C1 ZINC000085013008 343462323 /nfs/dbraw/zinc/46/23/23/343462323.db2.gz GRAZXMRTILIHEV-BBBLOLIVSA-N 1 0 209.293 0.874 10 30 BCEERO C[C@H]1CN(c2cc(C#N)ncn2)C[C@@H]1[NH+](C)C ZINC000379860871 343642764 /nfs/dbraw/zinc/64/27/64/343642764.db2.gz JVTCTCBMUCJAHE-ONGXEEELSA-N 1 0 231.303 0.735 10 30 BCEERO Cc1nc(N2CCO[C@@H]([C@H](C)[NH3+])C2)ccc1C#N ZINC000311233333 343668650 /nfs/dbraw/zinc/66/86/50/343668650.db2.gz UXVKPYUSDBADSK-JOYOIKCWSA-N 1 0 246.314 0.814 10 30 BCEERO O=CC1(C[N@H+]2CC[C@@H](O)C2)CCOCC1 ZINC000061711733 343727689 /nfs/dbraw/zinc/72/76/89/343727689.db2.gz QVPMZFBPXLVHJZ-SNVBAGLBSA-N 1 0 213.277 0.049 10 30 BCEERO C=CC[C@@H](CO)[NH2+]Cc1c(C)nn(C)c1OC ZINC000320987956 537826310 /nfs/dbraw/zinc/82/63/10/537826310.db2.gz IRMRCOHLWFINOZ-JTQLQIEISA-N 1 0 239.319 0.764 10 30 BCEERO C[C@@H]1[NH2+]CCC[C@H]1Nc1cc(C#N)ncn1 ZINC000309396709 347046096 /nfs/dbraw/zinc/04/60/96/347046096.db2.gz GMCLEFYUFURFQJ-WCBMZHEXSA-N 1 0 217.276 0.901 10 30 BCEERO CN(C[C@H]1CC[N@H+](C)C1)c1cncc(C#N)n1 ZINC000401323843 529970586 /nfs/dbraw/zinc/97/05/86/529970586.db2.gz JOTKXPFYZVSVTN-JTQLQIEISA-N 1 0 231.303 0.736 10 30 BCEERO N#C[C@@H]1CCCC[C@H]1[NH2+]CCN1CCOCC1 ZINC000054824148 344457699 /nfs/dbraw/zinc/45/76/99/344457699.db2.gz CKUFCRDHMLLOSZ-QWHCGFSZSA-N 1 0 237.347 0.991 10 30 BCEERO C[NH+](C)[C@H]1CCN(c2cc(C#N)ncn2)C1 ZINC000309409567 347056380 /nfs/dbraw/zinc/05/63/80/347056380.db2.gz INFHVDHKZXNVQA-JTQLQIEISA-N 1 0 217.276 0.489 10 30 BCEERO N#Cc1c[nH]nc1NC(=O)[C@H]1CCC[NH2+]C1 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BCEERO C=CCOCCCNC(=O)[C@H]1CC[C@H]([NH3+])C1 ZINC000659358145 411374434 /nfs/dbraw/zinc/37/44/34/411374434.db2.gz DVIWPYNZXBVZIR-QWRGUYRKSA-N 1 0 226.320 0.823 10 30 BCEERO C=C(C)CN(CC)C(=O)Cn1cc(C[NH3+])nn1 ZINC000123003570 411438005 /nfs/dbraw/zinc/43/80/05/411438005.db2.gz CXOYZTXYHAAAAA-UHFFFAOYSA-N 1 0 237.307 0.161 10 30 BCEERO CC[C@H](C#N)C(=O)N[C@@H]1C[NH+]2CCC1CC2 ZINC000044811137 171217465 /nfs/dbraw/zinc/21/74/65/171217465.db2.gz NWAOZBOBJHZPPZ-MWLCHTKSSA-N 1 0 221.304 0.747 10 30 BCEERO C[C@H]1CC[C@H](Nc2ccc(C#N)nn2)C[NH2+]1 ZINC000600956093 412262763 /nfs/dbraw/zinc/26/27/63/412262763.db2.gz WBJRJZWRVCEERM-WPRPVWTQSA-N 1 0 217.276 0.901 10 30 BCEERO N#Cc1ccc(NCCC2CC[NH2+]CC2)nn1 ZINC000593233518 412270868 /nfs/dbraw/zinc/27/08/68/412270868.db2.gz UZDSFEWLSHRCKO-UHFFFAOYSA-N 1 0 231.303 1.150 10 30 BCEERO C=CC[C@@H]1CCCN(C(=O)[C@H]([NH3+])COC)C1 ZINC000662636904 412252846 /nfs/dbraw/zinc/25/28/46/412252846.db2.gz SRMGBBSASZJKQE-GHMZBOCLSA-N 1 0 226.320 0.775 10 30 BCEERO C=CCN(C(=O)[C@@H]([NH3+])COC)[C@@H](C)COC ZINC000662855467 412325777 /nfs/dbraw/zinc/32/57/77/412325777.db2.gz UQQSOFPGHUKTFI-UWVGGRQHSA-N 1 0 230.308 0.010 10 30 BCEERO C[NH2+]C[C@H](C)Nc1nccc(C#N)c1[N+](=O)[O-] ZINC000596032936 412292380 /nfs/dbraw/zinc/29/23/80/412292380.db2.gz QDJYWRFOAMIZEU-ZETCQYMHSA-N 1 0 235.247 0.881 10 30 BCEERO C[NH2+]CCOCCNc1cc(C#N)cc(C)n1 ZINC000600951019 412292533 /nfs/dbraw/zinc/29/25/33/412292533.db2.gz DRYNLEOAAUOYSB-UHFFFAOYSA-N 1 0 234.303 0.910 10 30 BCEERO CCn1cc(C[N@H+](C)[C@H](C)C/C(N)=N/O)cn1 ZINC000063089723 172163714 /nfs/dbraw/zinc/16/37/14/172163714.db2.gz HDCKROUBDPLEMN-SECBINFHSA-N 1 0 239.323 0.860 10 30 BCEERO CN1CCN(C2(C#N)CC[NH+](C)CC2)CC1 ZINC000019935216 173076079 /nfs/dbraw/zinc/07/60/79/173076079.db2.gz QWTZVBHZCONXPA-UHFFFAOYSA-N 1 0 222.336 0.222 10 30 BCEERO CN1CCO[C@H](C[NH2+]Cc2ccc(C#N)o2)C1 ZINC000135176700 173108074 /nfs/dbraw/zinc/10/80/74/173108074.db2.gz NVISGPJOUBPLRK-GFCCVEGCSA-N 1 0 235.287 0.571 10 30 BCEERO CN1CCO[C@H](C[NH2+][C@@H]2CC[C@@H](C#N)C2)C1 ZINC000336774668 173108875 /nfs/dbraw/zinc/10/88/75/173108875.db2.gz XDEDFOHSHFVEOX-IJLUTSLNSA-N 1 0 223.320 0.599 10 30 BCEERO CN1CC[C@@H]([NH2+]C[C@H](O)c2ccc(C#N)cc2)C1 ZINC000042546397 173123074 /nfs/dbraw/zinc/12/30/74/173123074.db2.gz VUWWHZGUOVPCIO-KGLIPLIRSA-N 1 0 245.326 0.885 10 30 BCEERO C[N@@H+]1CC[C@@H](Nc2ncc(N)cc2C#N)C1 ZINC000042545098 173125743 /nfs/dbraw/zinc/12/57/43/173125743.db2.gz FOKKQCRHSDBAAC-SNVBAGLBSA-N 1 0 217.276 0.651 10 30 BCEERO CNC(=O)CN(C)Cc1cccc(C#CC[NH3+])c1 ZINC000049609076 173269563 /nfs/dbraw/zinc/26/95/63/173269563.db2.gz KOSFMWGCXZETNW-UHFFFAOYSA-N 1 0 245.326 0.175 10 30 BCEERO CNC(=O)c1cc(F)ccc1C#CC[NH3+] ZINC000037473218 173309624 /nfs/dbraw/zinc/30/96/24/173309624.db2.gz NRHUIZOYTAZINP-UHFFFAOYSA-N 1 0 206.220 0.496 10 30 BCEERO C[NH2+]CC(=O)NCCN(C)c1cccc(C#N)c1 ZINC000077402262 173329144 /nfs/dbraw/zinc/32/91/44/173329144.db2.gz KYQJKTDOQYFHFT-UHFFFAOYSA-N 1 0 246.314 0.330 10 30 BCEERO C[NH2+]CC(=O)NCc1cccc(C#N)c1 ZINC000037748653 173330950 /nfs/dbraw/zinc/33/09/50/173330950.db2.gz TWDDJILPVPYBKM-UHFFFAOYSA-N 1 0 203.245 0.394 10 30 BCEERO C[NH2+]C[C@@H]1CCN(Cc2cccnc2C#N)C1 ZINC000071147749 173370320 /nfs/dbraw/zinc/37/03/20/173370320.db2.gz QSAIIYVMZQLSDX-NSHDSACASA-N 1 0 230.315 0.995 10 30 BCEERO C[NH2+]C[C@H](O)COc1ccc(CC#N)cc1 ZINC000019864584 173376951 /nfs/dbraw/zinc/37/69/51/173376951.db2.gz PRRQABUFHPPXCR-NSHDSACASA-N 1 0 220.272 0.712 10 30 BCEERO CN[C@@H](C#N)CCN1CC[NH+](CC(C)C)CC1 ZINC000062439020 173409575 /nfs/dbraw/zinc/40/95/75/173409575.db2.gz SYUCKVXCWCVZJH-CYBMUJFWSA-N 1 0 238.379 0.762 10 30 BCEERO C[NH2+][C@@H](C)CNc1ncc([N+](=O)[O-])cc1C#N ZINC000261551897 173416358 /nfs/dbraw/zinc/41/63/58/173416358.db2.gz MNBTWRSBPSHDCI-ZETCQYMHSA-N 1 0 235.247 0.881 10 30 BCEERO COC(=O)c1cc(C#N)cc(CC[NH3+])c1 ZINC000095764833 173849233 /nfs/dbraw/zinc/84/92/33/173849233.db2.gz QAGKLSZGMAVWDY-UHFFFAOYSA-N 1 0 204.229 0.846 10 30 BCEERO COCC[N@H+](C)Cc1cccc(/C(N)=N/O)c1 ZINC000042459346 174281090 /nfs/dbraw/zinc/28/10/90/174281090.db2.gz MSJKDUGWTWBPAM-UHFFFAOYSA-N 1 0 237.303 0.859 10 30 BCEERO COCCNC(=[NH+]N)c1cccc(N(C)C)c1 ZINC000053293746 174303809 /nfs/dbraw/zinc/30/38/09/174303809.db2.gz WEJJEHFVCWQDFL-UHFFFAOYSA-N 1 0 236.319 0.609 10 30 BCEERO COCC[NH2+]CC(=O)Nc1ccc(C#N)cc1 ZINC000095082284 174332453 /nfs/dbraw/zinc/33/24/53/174332453.db2.gz CDXGLZFZSCOXEX-UHFFFAOYSA-N 1 0 233.271 0.733 10 30 BCEERO COCC[NH2+]CCNc1nnc(C)c(C)c1C#N ZINC000111365153 174333326 /nfs/dbraw/zinc/33/33/26/174333326.db2.gz XUYQRUCIAOQBOX-UHFFFAOYSA-N 1 0 249.318 0.613 10 30 BCEERO COc1ccc(C(C)=NNC(N)=[NH2+])cc1OC ZINC000035500416 175045615 /nfs/dbraw/zinc/04/56/15/175045615.db2.gz RXDPMVYTISOCBV-AUWJEWJLSA-N 1 0 236.275 0.911 10 30 BCEERO COc1ccc(C(N)=[NH+]N)c(OC)c1OC ZINC000088383579 175046503 /nfs/dbraw/zinc/04/65/03/175046503.db2.gz CKAVOMUSEPRJSE-UHFFFAOYSA-N 1 0 225.248 0.291 10 30 BCEERO COc1ccc(C=NNC(N)=[NH2+])cc1O 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487780614 /nfs/dbraw/zinc/78/06/14/487780614.db2.gz OTUFXGVQGPQPFI-UHFFFAOYSA-N 1 0 202.221 0.138 10 30 BCEERO C[C@@H]([NH3+])C[C@H](C)Nc1cc(C#N)ncn1 ZINC000320663111 323571093 /nfs/dbraw/zinc/57/10/93/323571093.db2.gz IJAMSFMYVNZPSI-SFYZADRCSA-N 1 0 205.265 0.886 10 30 BCEERO C=CC1(N2CCS(=O)(=O)CC2)CC[NH2+]CC1 ZINC000536953127 323960560 /nfs/dbraw/zinc/96/05/60/323960560.db2.gz HVPFQMYWXBPTCY-UHFFFAOYSA-N 1 0 244.360 0.025 10 30 BCEERO C=CCCNC(=O)C(C)(C)N1CC[NH2+]CC1 ZINC000168812914 487542759 /nfs/dbraw/zinc/54/27/59/487542759.db2.gz OKDQBACXUZCWPL-UHFFFAOYSA-N 1 0 225.336 0.363 10 30 BCEERO C=CCOCCNC(=O)[C@@H]1CCC[C@H]([NH3+])C1 ZINC000304250890 487484408 /nfs/dbraw/zinc/48/44/08/487484408.db2.gz QXSPIAHLUJVHCR-MNOVXSKESA-N 1 0 226.320 0.823 10 30 BCEERO C=CC[C@@H](CO)[NH2+]C[C@H](O)C(C)(C)C ZINC000321060459 487479595 /nfs/dbraw/zinc/47/95/95/487479595.db2.gz YHWYZLGVMDUUFL-UWVGGRQHSA-N 1 0 201.310 0.920 10 30 BCEERO C=CCOCCNC(=O)[C@H]1CCC[C@H]([NH3+])C1 ZINC000304250891 487484634 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192184595 /nfs/dbraw/zinc/18/45/95/192184595.db2.gz AFZKFPXUAFZAKM-BXKDBHETSA-N 1 0 235.262 0.690 10 30 BCEERO C=CC[NH2+][C@H]1CCCC[C@H]1NS(C)(=O)=O ZINC000380279179 356355021 /nfs/dbraw/zinc/35/50/21/356355021.db2.gz YOBNWPMFEGTQAK-VHSXEESVSA-N 1 0 232.349 0.622 10 30 BCEERO N#C[C@@H]1CCC[C@@H]1[NH2+]CC1(O)CCOCC1 ZINC000088034320 356434767 /nfs/dbraw/zinc/43/47/67/356434767.db2.gz IZQVCWABPOXLHY-QWRGUYRKSA-N 1 0 224.304 0.810 10 30 BCEERO C=CC[NH2+][C@H]1CCN(S(C)(=O)=O)C[C@@H]1C ZINC000380053292 538464644 /nfs/dbraw/zinc/46/46/44/538464644.db2.gz XSIDOJLOFCHHLA-UWVGGRQHSA-N 1 0 232.349 0.432 10 30 BCEERO C[C@@H]1CC[NH2+]C[C@@H]1Nc1cc(C#N)ncn1 ZINC000389721776 356931113 /nfs/dbraw/zinc/93/11/13/356931113.db2.gz GZUUKXFEDIHGNK-SCZZXKLOSA-N 1 0 217.276 0.758 10 30 BCEERO CC[N@@H+]1CC[C@@H](Nc2ccncc2C#N)C1 ZINC000399503935 356960579 /nfs/dbraw/zinc/96/05/79/356960579.db2.gz JOLKSBXRUNXUIR-LLVKDONJSA-N 1 0 216.288 0.881 10 30 BCEERO N#CCSCC(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000171586246 134259291 /nfs/dbraw/zinc/25/92/91/134259291.db2.gz WGTQDYIXWOEKAN-JTQLQIEISA-N 1 0 239.344 0.550 10 30 BCEERO C#CC[N@@H+]1C[C@H](N2CCOCC2)[C@@H](C)C1 ZINC000177263164 134296478 /nfs/dbraw/zinc/29/64/78/134296478.db2.gz ALEYPNYKVSIFKL-RYUDHWBXSA-N 1 0 208.305 0.272 10 30 BCEERO N#C[C@@H]1CCC[C@H]1[NH2+]CCCN1CCOCC1 ZINC000054824854 358876219 /nfs/dbraw/zinc/87/62/19/358876219.db2.gz JKADUBOYSRMGIM-QWHCGFSZSA-N 1 0 237.347 0.991 10 30 BCEERO O[C@@]1(C(F)(F)F)CC[N@H+](CCS)C1 ZINC000306256420 359471848 /nfs/dbraw/zinc/47/18/48/359471848.db2.gz PQZRGWKKGWNQLF-LURJTMIESA-N 1 0 215.240 0.915 10 30 BCEERO N[NH+]=C(N)NCc1ccsc1Cl ZINC000306300049 359541700 /nfs/dbraw/zinc/54/17/00/359541700.db2.gz GTCSHUMYJIQLKY-UHFFFAOYSA-N 1 0 204.686 0.680 10 30 BCEERO CN(O)C(=O)[C@]1(C(F)(F)F)CC[NH2+]C1 ZINC000306586068 360485560 /nfs/dbraw/zinc/48/55/60/360485560.db2.gz RASBPJKVRFZVOE-LURJTMIESA-N 1 0 212.171 0.376 10 30 BCEERO CC(C)(C)C#CCC(=O)[C@H]1COC[C@H]1[NH3+] ZINC000300771599 360487863 /nfs/dbraw/zinc/48/78/63/360487863.db2.gz PSSMIVWBVDNEES-VHSXEESVSA-N 1 0 209.289 0.969 10 30 BCEERO NC(=[NH2+])NN=Cc1cnn(Cc2ccccc2)c1 ZINC000057778801 181322500 /nfs/dbraw/zinc/32/25/00/181322500.db2.gz ZJPHHGXWOVSIPB-GIDUJCDVSA-N 1 0 242.286 0.539 10 30 BCEERO [NH3+]CC#Cc1cccc(NC(=O)[C@H]2CCCO2)n1 ZINC000037552272 181346172 /nfs/dbraw/zinc/34/61/72/181346172.db2.gz LGWCXCNTVXPUSM-LLVKDONJSA-N 1 0 245.282 0.509 10 30 BCEERO [NH3+]CC#Cc1ccc(C(=O)NC2CC2)s1 ZINC000040233721 181346182 /nfs/dbraw/zinc/34/61/82/181346182.db2.gz WUBBBZKVQUFCMA-UHFFFAOYSA-N 1 0 220.297 0.951 10 30 BCEERO [NH3+]CC#Cc1cccc(CN2CCOCC2)c1 ZINC000049608376 181346035 /nfs/dbraw/zinc/34/60/35/181346035.db2.gz JUOOXQFOMWIBNZ-UHFFFAOYSA-N 1 0 230.311 0.829 10 30 BCEERO [NH3+]CC#Cc1ccc(C(=O)NCC2CCC2)nc1 ZINC000061871878 181346894 /nfs/dbraw/zinc/34/68/94/181346894.db2.gz KHNNYGCOUXLADM-UHFFFAOYSA-N 1 0 243.310 0.922 10 30 BCEERO NC(=O)NCc1ccc(C#CC[NH3+])cc1 ZINC000049587481 181346353 /nfs/dbraw/zinc/34/63/53/181346353.db2.gz RDJKBGAEBUHJHX-UHFFFAOYSA-N 1 0 203.245 0.165 10 30 BCEERO [NH3+]CC#Cc1ccc(Cn2ncccc2=O)s1 ZINC000061404395 181346398 /nfs/dbraw/zinc/34/63/98/181346398.db2.gz MOJNDJZYNSANNG-UHFFFAOYSA-N 1 0 245.307 0.663 10 30 BCEERO [NH3+]CC#Cc1cc(F)ccc1CN1CCOCC1 ZINC000049608377 181346548 /nfs/dbraw/zinc/34/65/48/181346548.db2.gz PFMUJXGVCITYDV-UHFFFAOYSA-N 1 0 248.301 0.968 10 30 BCEERO C[C@H]1CC[C@H](Nc2ccncc2C#N)C[NH2+]1 ZINC000600955099 364368094 /nfs/dbraw/zinc/36/80/94/364368094.db2.gz KAQYUHXVLBZTKN-ONGXEEELSA-N 1 0 216.288 0.928 10 30 BCEERO C=CCNC(=O)[C@H](C)[NH2+][C@H]1CCO[C@H]1C ZINC000134544501 364405572 /nfs/dbraw/zinc/40/55/72/364405572.db2.gz RYJPOAFPDQZNNM-GUBZILKMSA-N 1 0 212.293 0.444 10 30 BCEERO N#Cc1ccc(NCC(=O)N2CC[NH2+]CC2)cc1 ZINC000037716343 364542490 /nfs/dbraw/zinc/54/24/90/364542490.db2.gz DDUZYSHMBOWVOI-UHFFFAOYSA-N 1 0 244.298 0.402 10 30 BCEERO N#CCCOCCN1CC[N@@H+]2CCC[C@@H]2C1 ZINC000338972216 365443549 /nfs/dbraw/zinc/44/35/49/365443549.db2.gz CPIXFAYQELKERJ-GFCCVEGCSA-N 1 0 223.320 0.697 10 30 BCEERO C[C@@H](C#N)CNC(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000182842051 366950172 /nfs/dbraw/zinc/95/01/72/366950172.db2.gz NYWXIOZSLLOQOB-UWVGGRQHSA-N 1 0 224.308 0.492 10 30 BCEERO N#Cc1cncc(NC[C@@H]2C[NH2+]CCCO2)n1 ZINC000401457073 369363631 /nfs/dbraw/zinc/36/36/31/369363631.db2.gz DHOBNUIVJOWCJL-JTQLQIEISA-N 1 0 233.275 0.139 10 30 BCEERO N#Cc1cncc(NCCCN2CC[NH2+]CC2)n1 ZINC000401488502 369364995 /nfs/dbraw/zinc/36/49/95/369364995.db2.gz WKWROTXVTLINHX-UHFFFAOYSA-N 1 0 246.318 0.055 10 30 BCEERO N#Cc1cncc(N2C[C@@H]3CCC[C@H]([NH3+])[C@@H]3C2)n1 ZINC000401483415 369365145 /nfs/dbraw/zinc/36/51/45/369365145.db2.gz SBLVOVBIOGFQMY-WCQGTBRESA-N 1 0 243.314 0.912 10 30 BCEERO C[C@@H]([NH3+])[C@@H]1CCCN(c2cncc(C#N)n2)C1 ZINC000401497775 369367196 /nfs/dbraw/zinc/36/71/96/369367196.db2.gz FJGQZNPFMNECSR-NXEZZACHSA-N 1 0 231.303 0.912 10 30 BCEERO C=CCCC(=O)N1CC[C@@H]2OCC[NH2+][C@@H]2C1 ZINC000404101799 369420229 /nfs/dbraw/zinc/42/02/29/369420229.db2.gz ZSICDJKGSIAWBY-MNOVXSKESA-N 1 0 224.304 0.542 10 30 BCEERO N#Cc1cccn(C[C@H]2CCC[NH2+]2)c1=O ZINC000214444492 369422430 /nfs/dbraw/zinc/42/24/30/369422430.db2.gz FPMKZRKCENQTLH-SNVBAGLBSA-N 1 0 203.245 0.472 10 30 BCEERO C[C@@H]1CC[C@@H](Nc2ccnc(C#N)c2)C[NH2+]1 ZINC000600954623 369575662 /nfs/dbraw/zinc/57/56/62/369575662.db2.gz FOXRZNDPJWZURA-MWLCHTKSSA-N 1 0 216.288 0.928 10 30 BCEERO C[NH2+]CCOCCN(C)c1cc(C)nc(C#N)c1 ZINC000600951486 369577264 /nfs/dbraw/zinc/57/72/64/369577264.db2.gz KLVIKAQFMPJENZ-UHFFFAOYSA-N 1 0 248.330 0.934 10 30 BCEERO C[C@@H]1CC[C@@H](Nc2ccncc2C#N)C[NH2+]1 ZINC000600955098 369577483 /nfs/dbraw/zinc/57/74/83/369577483.db2.gz KAQYUHXVLBZTKN-MWLCHTKSSA-N 1 0 216.288 0.928 10 30 BCEERO C[C@]12C[NH2+]C[C@@]1(C)CN(c1nccnc1C#N)C2 ZINC000600956559 369576046 /nfs/dbraw/zinc/57/60/46/369576046.db2.gz UZBWDJRDSIAHMR-BETUJISGSA-N 1 0 243.314 0.784 10 30 BCEERO C[NH2+]CCOCCN(C)c1nc(C)ccc1C#N ZINC000600951832 369576440 /nfs/dbraw/zinc/57/64/40/369576440.db2.gz NTFRGHUZIQGDIZ-UHFFFAOYSA-N 1 0 248.330 0.934 10 30 BCEERO CC[C@@H]1[NH2+]CC[C@H]1Nc1nccnc1C#N ZINC000600951020 369576566 /nfs/dbraw/zinc/57/65/66/369576566.db2.gz DTMRNCYXMRPRRQ-DTWKUNHWSA-N 1 0 217.276 0.901 10 30 BCEERO C[C@H]1CN(c2ccnc(C#N)c2)C[C@@H]1C[NH3+] ZINC000600960610 369579758 /nfs/dbraw/zinc/57/97/58/369579758.db2.gz GNJPABLBINGVBA-UWVGGRQHSA-N 1 0 216.288 0.984 10 30 BCEERO C[C@H]1CN(c2cccc(C#N)n2)C[C@H]1C[NH3+] ZINC000600962171 369580517 /nfs/dbraw/zinc/58/05/17/369580517.db2.gz ZHQDZNRVBTVLDK-VHSXEESVSA-N 1 0 216.288 0.984 10 30 BCEERO C[C@H]1CN(c2nccnc2C#N)C[C@@H]1C[NH3+] ZINC000600961450 369580709 /nfs/dbraw/zinc/58/07/09/369580709.db2.gz RGIQHRXTGHTCGL-IUCAKERBSA-N 1 0 217.276 0.379 10 30 BCEERO C[C@H]1C[C@@H]([NH3+])CN1c1ccc(C#N)nn1 ZINC000600963499 369581428 /nfs/dbraw/zinc/58/14/28/369581428.db2.gz WLTYIFJWFHCRMV-JGVFFNPUSA-N 1 0 203.249 0.274 10 30 BCEERO C[C@@H]1C[C@@H]([NH3+])CN1c1ccc(C#N)cn1 ZINC000600962266 369582254 /nfs/dbraw/zinc/58/22/54/369582254.db2.gz CNBYLHIKNCRKJL-PSASIEDQSA-N 1 0 202.261 0.879 10 30 BCEERO C[C@H]1CN(c2ccnc(C#N)n2)C[C@@H]1C[NH3+] ZINC000601984445 369732182 /nfs/dbraw/zinc/73/21/82/369732182.db2.gz RGXSELNAKZKXEG-IUCAKERBSA-N 1 0 217.276 0.379 10 30 BCEERO Cc1cc(N2CCO[C@H]([C@@H](C)[NH3+])C2)cc(C#N)n1 ZINC000308246774 370115846 /nfs/dbraw/zinc/11/58/46/370115846.db2.gz ZLXAISDGRPHODJ-MFKMUULPSA-N 1 0 246.314 0.814 10 30 BCEERO Cc1cc(C#N)cc(N2CCN(C)C[C@H]2C[NH3+])n1 ZINC000253136987 370149766 /nfs/dbraw/zinc/14/97/66/370149766.db2.gz SZJGUQSDMWPARQ-GFCCVEGCSA-N 1 0 245.330 0.341 10 30 BCEERO CN1CC[C@@H]([N@@H+]2CCC[C@@H](C=O)C2)C1=O ZINC000227187436 371795782 /nfs/dbraw/zinc/79/57/82/371795782.db2.gz XCBQLVHPGGPITN-NXEZZACHSA-N 1 0 210.277 0.128 10 30 BCEERO Cc1cc(C#CCN(C)CC[NH3+])sn1 ZINC000306713277 372058865 /nfs/dbraw/zinc/05/88/65/372058865.db2.gz VDGQYOBMUXUGTC-UHFFFAOYSA-N 1 0 209.318 0.694 10 30 BCEERO NC(=[NH2+])NN=Cc1ncc(Br)s1 ZINC000307556761 372128498 /nfs/dbraw/zinc/12/84/98/372128498.db2.gz OUPFYFVIPVOTFW-WTDSWWLTSA-N 1 0 248.109 0.723 10 30 BCEERO C#CC(C)(C)[NH2+]C1CCS(=O)(=O)CC1 ZINC000069679285 373583812 /nfs/dbraw/zinc/58/38/12/373583812.db2.gz PWZYIDPKIBRLCI-UHFFFAOYSA-N 1 0 215.318 0.565 10 30 BCEERO C=C(CC)C[N@@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000336656121 206018891 /nfs/dbraw/zinc/01/88/91/206018891.db2.gz AFPNDAPFPVDHSD-LLVKDONJSA-N 1 0 212.293 0.265 10 30 BCEERO OCC#Cc1cc(F)ccc1C[N@@H+]1CC[C@@H](O)C1 ZINC000061711514 183032173 /nfs/dbraw/zinc/03/21/73/183032173.db2.gz MVKBKKCCDZXWDU-CQSZACIVSA-N 1 0 249.285 0.736 10 30 BCEERO OCC#Cc1ccccc1C[N@@H+]1CCC[C@H](O)C1 ZINC000049614592 183033856 /nfs/dbraw/zinc/03/38/56/183033856.db2.gz DFBOSANADGQPBF-HNNXBMFYSA-N 1 0 245.322 0.987 10 30 BCEERO CCCN[C@@](C)(C#N)CN1CC[N@H+](C)[C@H](C)C1 ZINC000104131168 169284367 /nfs/dbraw/zinc/28/43/67/169284367.db2.gz XXEPMIAOAXKEPQ-OLZOCXBDSA-N 1 0 238.379 0.904 10 30 BCEERO CCCN[C@@H](C#N)CCN1CC[C@H]([NH+](C)C)C1 ZINC000062968416 169273948 /nfs/dbraw/zinc/27/39/48/169273948.db2.gz SYVVNSOKJJTDRO-OLZOCXBDSA-N 1 0 238.379 0.904 10 30 BCEERO C=C(Cl)C[NH2+][C@H]1CCC(=O)N[C@@H]1C ZINC000298617726 383970407 /nfs/dbraw/zinc/97/04/07/383970407.db2.gz ULIBYAFTSSSJGA-SFYZADRCSA-N 1 0 202.685 0.996 10 30 BCEERO C[C@H](CC#N)NC(=O)[C@@H]1CSCC[NH2+]1 ZINC000126884330 384205514 /nfs/dbraw/zinc/20/55/14/384205514.db2.gz NFFWLBKWCQDSCS-SFYZADRCSA-N 1 0 213.306 0.110 10 30 BCEERO C[NH+](C)C[C@@H]1CN(Cc2ccc(C#N)o2)CCO1 ZINC000128231326 384543401 /nfs/dbraw/zinc/54/34/01/384543401.db2.gz KLHJUBHGTIOCMQ-CYBMUJFWSA-N 1 0 249.314 0.914 10 30 BCEERO C[C@H](C#N)N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000049819502 384568072 /nfs/dbraw/zinc/56/80/72/384568072.db2.gz AUJNTXMPYXBTSZ-VXGBXAGGSA-N 1 0 223.320 0.695 10 30 BCEERO CNC(N[C@H](C)c1nc(C)cs1)=[NH+]N ZINC000164728783 385035511 /nfs/dbraw/zinc/03/55/11/385035511.db2.gz RDGOMOLXNWBNEH-ZCFIWIBFSA-N 1 0 213.310 0.551 10 30 BCEERO N#C[C@@H]1CC[C@H]([NH2+][C@@H]2CCCNC2=O)C1 ZINC000308864713 385230262 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CCn1nccc1[C@@H]1OCC[C@H]1CNC(N)=[NH2+] ZINC000262757151 135317516 /nfs/dbraw/zinc/31/75/16/135317516.db2.gz DSUWBKWIKOGHNU-WCBMZHEXSA-N 1 0 237.307 0.254 10 30 BCEERO [NH2+]=C(NC[C@@H]1CC12CC2)N1CCOCC1 ZINC000263083905 135331948 /nfs/dbraw/zinc/33/19/48/135331948.db2.gz IBHOQCPEXNYHQH-VIFPVBQESA-N 1 0 209.293 0.433 10 30 BCEERO C=C(C)CNC(=[NH2+])NCc1nnc2ccccn21 ZINC000263108227 135333052 /nfs/dbraw/zinc/33/30/52/135333052.db2.gz DCBNIUIZUVDJRK-UHFFFAOYSA-N 1 0 244.302 0.710 10 30 BCEERO C[NH+]=C(NCc1ccoc1)NC[C@@H]1CCOC1 ZINC000263125283 135334372 /nfs/dbraw/zinc/33/43/72/135334372.db2.gz FIKCUUSUXROEBS-NSHDSACASA-N 1 0 237.303 0.981 10 30 BCEERO C[C@H]1CN(C(=[NH2+])N[C@H]2C[C@@H]2C(F)F)CCO1 ZINC000263190172 135338440 /nfs/dbraw/zinc/33/84/40/135338440.db2.gz YBGBIRQVFOYLKU-FXQIFTODSA-N 1 0 233.262 0.675 10 30 BCEERO C=CCOCc1nc([C@H]2C[NH2+]CCN2C)no1 ZINC000263251844 135343045 /nfs/dbraw/zinc/34/30/45/135343045.db2.gz QAMUOIPBQJPKEO-SECBINFHSA-N 1 0 238.291 0.348 10 30 BCEERO C[C@H]1CCN(c2nccc(C#N)n2)C[C@@H]1C[NH3+] ZINC000231944393 135642971 /nfs/dbraw/zinc/64/29/71/135642971.db2.gz BJBXPNJVCKHYFO-UWVGGRQHSA-N 1 0 231.303 0.769 10 30 BCEERO C#CC(CC)(CC)NC(=O)C[N@H+](C)C[C@H](C)O ZINC000070143992 166114418 /nfs/dbraw/zinc/11/44/18/166114418.db2.gz AWVSHUWUDOUQFA-NSHDSACASA-N 1 0 240.347 0.607 10 30 BCEERO C#CCNC(=O)COc1cccc([C@@H](C)[NH3+])c1 ZINC000037698188 166174370 /nfs/dbraw/zinc/17/43/70/166174370.db2.gz JPPLGMGHLZIOEF-SNVBAGLBSA-N 1 0 232.283 0.835 10 30 BCEERO C#CCNC(=O)COc1ccccc1CC[NH3+] ZINC000037720437 166174407 /nfs/dbraw/zinc/17/44/07/166174407.db2.gz LWDAIJHLCIIUTM-UHFFFAOYSA-N 1 0 232.283 0.316 10 30 BCEERO C#CCNC(=O)[C@H](C)Oc1cccc(CC[NH3+])c1 ZINC000037721333 166184433 /nfs/dbraw/zinc/18/44/33/166184433.db2.gz HWZLBASZALYHRR-NSHDSACASA-N 1 0 246.310 0.705 10 30 BCEERO C#CC[NH2+][C@@H](C)c1cccc(-n2cnnn2)c1 ZINC000019875584 166190567 /nfs/dbraw/zinc/19/05/67/166190567.db2.gz PEXGBYWOUSVNSS-JTQLQIEISA-N 1 0 227.271 0.946 10 30 BCEERO C#CCOc1cc2c(cc1CC[NH3+])OCO2 ZINC000042877623 166197517 /nfs/dbraw/zinc/19/75/17/166197517.db2.gz DNUNIFANOWTMFO-UHFFFAOYSA-N 1 0 219.240 0.929 10 30 BCEERO C#CCOc1ccc(C[NH2+]CCO)cc1OC ZINC000045945541 166198909 /nfs/dbraw/zinc/19/89/09/166198909.db2.gz HJRKIVJKQOKFDC-UHFFFAOYSA-N 1 0 235.283 0.789 10 30 BCEERO C#CCOc1ccccc1CNCC[NH2+]CCO ZINC000045946405 166199512 /nfs/dbraw/zinc/19/95/12/166199512.db2.gz NNSMKURJVWFSEW-UHFFFAOYSA-N 1 0 248.326 0.370 10 30 BCEERO C#CC[C@H]([NH3+])C(=O)NCc1cc(F)ccc1F ZINC000083365456 166206375 /nfs/dbraw/zinc/20/63/75/166206375.db2.gz PPBKPZDYDXPHSJ-NSHDSACASA-N 1 0 238.237 0.932 10 30 BCEERO C(#Cc1ccc2c(c1)CCO2)CN1CC[NH2+]CC1 ZINC000037547857 166225107 /nfs/dbraw/zinc/22/51/07/166225107.db2.gz HNBSJFNEJBOIRU-UHFFFAOYSA-N 1 0 242.322 0.878 10 30 BCEERO C=CCN(CC=C)C(=O)CN1C[C@@H](C)[C@@H]([NH3+])C1 ZINC000235354687 166328919 /nfs/dbraw/zinc/32/89/19/166328919.db2.gz JDLVMBNSSNKWRT-NEPJUHHUSA-N 1 0 237.347 0.466 10 30 BCEERO C=CCNC(=O)[C@@H](C)[NH2+]C[C@H]1CCCOC1 ZINC000038045743 166382183 /nfs/dbraw/zinc/38/21/83/166382183.db2.gz IZAXQNLNPURLEL-GHMZBOCLSA-N 1 0 226.320 0.693 10 30 BCEERO C=CCNC(=O)[C@@H](C)[NH2+][C@H](C)CN1CCCC1 ZINC000049180474 166383069 /nfs/dbraw/zinc/38/30/69/166383069.db2.gz AJEGTVHVAXQHJA-VXGBXAGGSA-N 1 0 239.363 0.751 10 30 BCEERO C=CCNC(=O)[C@@H](CC[NH3+])c1ccccn1 ZINC000076609605 166385060 /nfs/dbraw/zinc/38/50/60/166385060.db2.gz JWHIBTZMVWETON-JTQLQIEISA-N 1 0 219.288 0.816 10 30 BCEERO C=CCNC(=O)[C@H](C)[NH2+][C@@H](C)COC ZINC000034937680 166388163 /nfs/dbraw/zinc/38/81/63/166388163.db2.gz YHZYTQPQRBZSGZ-IUCAKERBSA-N 1 0 200.282 0.302 10 30 BCEERO C=CCNC(=O)[C@H](C)[NH2+][C@@H](C)CN1CCCC1 ZINC000049180468 166388355 /nfs/dbraw/zinc/38/83/55/166388355.db2.gz AJEGTVHVAXQHJA-RYUDHWBXSA-N 1 0 239.363 0.751 10 30 BCEERO C=CCNC(=O)[C@H](C)[NH2+][C@H]1CCN2CCC[C@H]12 ZINC000049568424 166388793 /nfs/dbraw/zinc/38/87/93/166388793.db2.gz KRAWHDHZFUYVKM-SDDRHHMPSA-N 1 0 237.347 0.503 10 30 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CC(C)[C@@H](C(=O)N(C)CC[NH+](C)C)/C(N)=N/O ZINC000104187137 167342817 /nfs/dbraw/zinc/34/28/17/167342817.db2.gz GETRHOAZSXTBCC-SECBINFHSA-N 1 0 244.339 0.025 10 30 BCEERO C=CCOCCCNC(=O)[C@@H]1C[NH2+]C[C@H]1C ZINC000659358812 411374889 /nfs/dbraw/zinc/37/48/89/411374889.db2.gz LPCOBBBQOSZXFO-GHMZBOCLSA-N 1 0 226.320 0.551 10 30 BCEERO C=CCOCCNC(=O)[C@@]1(COC)CCC[NH2+]1 ZINC000659380479 411395654 /nfs/dbraw/zinc/39/56/54/411395654.db2.gz BHILJTQGZYUHRW-LBPRGKRZSA-N 1 0 242.319 0.074 10 30 BCEERO CCNC(=O)CC[NH+]1CCN([C@@H](C)C#N)CC1 ZINC000104053936 170051816 /nfs/dbraw/zinc/05/18/16/170051816.db2.gz PCUOYXFYHXTRMV-NSHDSACASA-N 1 0 238.335 0.042 10 30 BCEERO CC[NH2+]C[C@H](O)CN(C)Cc1cccc(C#N)c1 ZINC000061950782 170121788 /nfs/dbraw/zinc/12/17/88/170121788.db2.gz BJSKFBQAGNKNGZ-AWEZNQCLSA-N 1 0 247.342 0.960 10 30 BCEERO CCN[C@@H](C#N)CN1CC[NH+]([C@H](C)CC)CC1 ZINC000055070051 170137883 /nfs/dbraw/zinc/13/78/83/170137883.db2.gz GTXNXTATTJPFHY-OLZOCXBDSA-N 1 0 238.379 0.904 10 30 BCEERO CC[NH2+][C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000037945549 170155825 /nfs/dbraw/zinc/15/58/25/170155825.db2.gz QGPJRWIEPLRQAD-JTQLQIEISA-N 1 0 203.245 0.694 10 30 BCEERO CCN[C@H](C#N)CCN1CC[N@H+](CC)[C@H](C)C1 ZINC000104132272 170156538 /nfs/dbraw/zinc/15/65/38/170156538.db2.gz IBEKZOFSAGRQOC-OLZOCXBDSA-N 1 0 238.379 0.904 10 30 BCEERO CCOCCC[NH+]1CCN(CC#N)CC1 ZINC000049815033 170373567 /nfs/dbraw/zinc/37/35/67/170373567.db2.gz SJKVSSKPZKVJTD-UHFFFAOYSA-N 1 0 211.309 0.554 10 30 BCEERO Cc1nc(NCC23CC(C2)C[NH2+]3)ccc1C#N ZINC000596025936 411748113 /nfs/dbraw/zinc/74/81/13/411748113.db2.gz AOVDPDSZBYOPKZ-UHFFFAOYSA-N 1 0 228.299 1.426 10 30 BCEERO Cc1nc(N[C@H](C)[C@@H](C)[NH3+])ccc1C#N ZINC000381775881 411750642 /nfs/dbraw/zinc/75/06/42/411750642.db2.gz QMJPVHDYJBFYAN-HTQZYQBOSA-N 1 0 204.277 1.409 10 30 BCEERO Cc1nc(N[C@@H](C)[C@@H](C)[NH3+])ccc1C#N ZINC000381775888 411751793 /nfs/dbraw/zinc/75/17/93/411751793.db2.gz QMJPVHDYJBFYAN-SFYZADRCSA-N 1 0 204.277 1.409 10 30 BCEERO CC[C@H](C)C[NH+]1CCN([C@H](C)/C(N)=N/O)CC1 ZINC000104059761 171281700 /nfs/dbraw/zinc/28/17/00/171281700.db2.gz VRGWAXBNAROZNF-WDEREUQCSA-N 1 0 242.367 0.785 10 30 BCEERO CC[C@H](C)[NH+]1CCN(C[C@](C)(N)C#N)CC1 ZINC000055069861 171319600 /nfs/dbraw/zinc/31/96/00/171319600.db2.gz OIPRBQHGUZEIOW-NWDGAFQWSA-N 1 0 224.352 0.643 10 30 BCEERO CC[C@H](C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N ZINC000003812772 171394023 /nfs/dbraw/zinc/39/40/23/171394023.db2.gz MWPYFGLASMUYAV-GUBZILKMSA-N 1 0 209.293 0.874 10 30 BCEERO N#Cc1cc(NCCC2CC[NH2+]CC2)ncn1 ZINC000593232913 412252415 /nfs/dbraw/zinc/25/24/15/412252415.db2.gz HBKJYBJAARQRJJ-UHFFFAOYSA-N 1 0 231.303 1.150 10 30 BCEERO C=CC[C@H]1CCCN(C(=O)[C@H]([NH3+])COC)C1 ZINC000662636911 412252942 /nfs/dbraw/zinc/25/29/42/412252942.db2.gz SRMGBBSASZJKQE-WDEREUQCSA-N 1 0 226.320 0.775 10 30 BCEERO Cc1cc(C#N)cc(N[C@@H](C)CC[NH3+])n1 ZINC000336661444 412301811 /nfs/dbraw/zinc/30/18/11/412301811.db2.gz CDMMAVCIQXLKIZ-QMMMGPOBSA-N 1 0 204.277 1.411 10 30 BCEERO CN(C)C(=O)c1cc(C#CC[NH3+])ccc1F ZINC000037473240 172387526 /nfs/dbraw/zinc/38/75/26/172387526.db2.gz MKYXHXQRHCBKSG-UHFFFAOYSA-N 1 0 220.247 0.838 10 30 BCEERO C[N@@H+]1CCC[C@H]1COc1cncc(C#CCO)c1 ZINC000013611488 173056210 /nfs/dbraw/zinc/05/62/10/173056210.db2.gz AYYXJYPIJMOLEL-ZDUSSCGKSA-N 1 0 246.310 0.898 10 30 BCEERO CN(C[C@@H]1CC[N@H+](C)C1)C(=O)C(C)(C)C#N ZINC000070822748 173112121 /nfs/dbraw/zinc/11/21/21/173112121.db2.gz BHHBLHOQSJVVOC-SNVBAGLBSA-N 1 0 223.320 0.946 10 30 BCEERO CN(C[C@H]1CC[N@H+](C)C1)c1ncc(N)cc1C#N ZINC000071188426 173143401 /nfs/dbraw/zinc/14/34/01/173143401.db2.gz MYOZWYVFQUSWQD-JTQLQIEISA-N 1 0 245.330 0.923 10 30 BCEERO CN(C[C@@H](C#N)NC1CC1)C[C@H]1CC[N@H+](C)C1 ZINC000071190759 173144320 /nfs/dbraw/zinc/14/43/20/173144320.db2.gz FKZJXIKRRCSANU-WCQYABFASA-N 1 0 236.363 0.514 10 30 BCEERO C[N@H+]1[C@@H]2CC[C@H]1CC(C#N)(NCCCO)C2 ZINC000053708892 173207187 /nfs/dbraw/zinc/20/71/87/173207187.db2.gz NCAUVDYBDPHHMK-FOSCPWQOSA-N 1 0 223.320 0.477 10 30 BCEERO CNC(=[NH2+])NC(=O)CN1[C@H](C)C=C[C@H]1C ZINC000029390434 173209411 /nfs/dbraw/zinc/20/94/11/173209411.db2.gz URVUJMRPSBKSSS-HTQZYQBOSA-N 1 0 210.281 0.746 10 30 BCEERO CNC(=O)[C@@H](C)[NH2+]C[C@@H](O)c1ccc(C#N)cc1 ZINC000042562410 173294958 /nfs/dbraw/zinc/29/49/58/173294958.db2.gz MCNMRLNTLXLXQY-BXKDBHETSA-N 1 0 247.298 0.316 10 30 BCEERO CNC(=O)c1cc(C#CC[NH3+])ccc1F ZINC000037473219 173309424 /nfs/dbraw/zinc/30/94/24/173309424.db2.gz KRGZWHHGAZTADO-UHFFFAOYSA-N 1 0 206.220 0.496 10 30 BCEERO C[NH2+]CC(=O)N(C)c1ccc(C#N)cc1 ZINC000061980600 173325050 /nfs/dbraw/zinc/32/50/50/173325050.db2.gz PYGYGYNNYDMPHW-UHFFFAOYSA-N 1 0 203.245 0.740 10 30 BCEERO C[NH2+]C[C@@H](O)COc1ccc(C#N)cc1OC ZINC000019864571 173365559 /nfs/dbraw/zinc/36/55/59/173365559.db2.gz IQGNQXGTPRUTFU-SNVBAGLBSA-N 1 0 236.271 0.526 10 30 BCEERO C[NH2+]C[C@@H](O)COc1cccc(C#N)c1 ZINC000019864987 173365852 /nfs/dbraw/zinc/36/58/52/173365852.db2.gz IPZTVXVBHXBJQY-SNVBAGLBSA-N 1 0 206.245 0.517 10 30 BCEERO C[NH2+]C[C@H](O)COc1ccc(C#N)cc1 ZINC000019864697 173376686 /nfs/dbraw/zinc/37/66/86/173376686.db2.gz FACYNKBJXTXHFD-JTQLQIEISA-N 1 0 206.245 0.517 10 30 BCEERO COCC[N@H+](C)CCNC(=O)[C@H](C#N)C(C)C ZINC000061380956 174276657 /nfs/dbraw/zinc/27/66/57/174276657.db2.gz ODFRLJXZPWXBJB-LLVKDONJSA-N 1 0 241.335 0.477 10 30 BCEERO COCCNC(=O)c1ccc(C#CC[NH3+])cc1 ZINC000037569850 174328345 /nfs/dbraw/zinc/32/83/45/174328345.db2.gz OBNTUKZFTFQCQR-UHFFFAOYSA-N 1 0 232.283 0.373 10 30 BCEERO COc1ccc(C=NNC(N)=[NH2+])cc1O ZINC000036011488 175049405 /nfs/dbraw/zinc/04/94/05/175049405.db2.gz VJUKLPVGDUQZDK-XGICHPGQSA-N 1 0 208.221 0.218 10 30 BCEERO CSCC[C@@H](C#N)N1CCC[NH2+]CC1 ZINC000037940615 175501585 /nfs/dbraw/zinc/50/15/85/175501585.db2.gz SUJYRBVGCIBWCG-JTQLQIEISA-N 1 0 213.350 0.927 10 30 BCEERO C[C@@H](C#N)CN(C)C(=O)C[C@@H]1CCC[NH2+]C1 ZINC000054308194 175595081 /nfs/dbraw/zinc/59/50/81/175595081.db2.gz CAZPMUAGYDCWQK-QWRGUYRKSA-N 1 0 223.320 0.994 10 30 BCEERO C[C@@H](NC(=O)C[NH3+])c1ccc(C#N)cc1 ZINC000037508771 175831157 /nfs/dbraw/zinc/83/11/57/175831157.db2.gz WUHVGWWVFAUUFG-MRVPVSSYSA-N 1 0 203.245 0.694 10 30 BCEERO C[C@@H]1CC(=O)N(c2cccc(C#CC[NH3+])c2)C1=O ZINC000038052008 176049527 /nfs/dbraw/zinc/04/95/27/176049527.db2.gz WJEXAZZAKRQCMR-SNVBAGLBSA-N 1 0 242.278 0.896 10 30 BCEERO C[C@@H]1CCCN(c2nccc(C#N)n2)[C@@H]1C[NH3+] ZINC000231942953 176104631 /nfs/dbraw/zinc/10/46/31/176104631.db2.gz XHRZWEZECSYDLG-MWLCHTKSSA-N 1 0 231.303 0.912 10 30 BCEERO C[C@@H]1CN(c2ccc(C#N)nc2)C[C@@H]1[NH3+] ZINC000235326780 176318957 /nfs/dbraw/zinc/31/89/57/176318957.db2.gz XEVHRTYAKZCOJU-KCJUWKMLSA-N 1 0 202.261 0.737 10 30 BCEERO C[C@@H]1CN(c2cccc(C#N)n2)C[C@@H]1[NH3+] ZINC000235369062 176319589 /nfs/dbraw/zinc/31/95/89/176319589.db2.gz SOSHLVZOWUSABH-SCZZXKLOSA-N 1 0 202.261 0.737 10 30 BCEERO C[C@@H]1CN(c2ccnc(C#N)c2)C[C@@H]1[NH3+] ZINC000235379388 176319707 /nfs/dbraw/zinc/31/97/07/176319707.db2.gz PMCLKVQYPPGIQN-KCJUWKMLSA-N 1 0 202.261 0.737 10 30 BCEERO C[C@@H]1CN(c2cccnc2C#N)C[C@@H]1[NH3+] ZINC000235378868 176319802 /nfs/dbraw/zinc/31/98/02/176319802.db2.gz BCXBVCZHVLLKKV-BDAKNGLRSA-N 1 0 202.261 0.737 10 30 BCEERO C[C@@H]1C[NH2+]CCN1Cc1cccnc1C#N ZINC000061659595 176327748 /nfs/dbraw/zinc/32/77/48/176327748.db2.gz WMLGZJIWAJBRGK-SNVBAGLBSA-N 1 0 216.288 0.747 10 30 BCEERO C[C@@H]1C[NH2+]C[C@H]2Cc3ccc(C#N)nc3N21 ZINC000028571648 176329943 /nfs/dbraw/zinc/32/99/43/176329943.db2.gz ODIYOIFSMXHLCU-LDYMZIIASA-N 1 0 214.272 0.676 10 30 BCEERO C[C@H]([NH2+]Cc1ccc(C#N)cc1)C(=O)NC(N)=O ZINC000037749145 176873623 /nfs/dbraw/zinc/87/36/23/176873623.db2.gz KJJUKGDRRNYYFK-QMMMGPOBSA-N 1 0 246.270 0.231 10 30 BCEERO C[C@H]1CC(=O)N(c2ccc(C#CC[NH3+])cc2)C1=O ZINC000103104846 177062449 /nfs/dbraw/zinc/06/24/49/177062449.db2.gz JPJBLPFWXKDVEC-JTQLQIEISA-N 1 0 242.278 0.896 10 30 BCEERO C[C@H]1C[NH+]=C(NCCS(C)(=O)=O)S1 ZINC000037750922 177278819 /nfs/dbraw/zinc/27/88/19/177278819.db2.gz BRUXHZRGMXFIJA-LURJTMIESA-N 1 0 222.335 0.112 10 30 BCEERO C[C@@H]1CN(c2ncncc2C#N)C[C@@H]1[NH+](C)C ZINC000379891021 487732847 /nfs/dbraw/zinc/73/28/47/487732847.db2.gz ATGOTZSDXPOFGC-KOLCDFICSA-N 1 0 231.303 0.735 10 30 BCEERO CC#CCCN1CC[N@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000248397692 323018322 /nfs/dbraw/zinc/01/83/22/323018322.db2.gz SCZVHMFVIVKNJL-STQMWFEESA-N 1 0 224.348 0.787 10 30 BCEERO C[C@@H]1CN(c2ccnc(C#N)n2)C[C@H]1[NH+](C)C ZINC000310316948 326189711 /nfs/dbraw/zinc/18/97/11/326189711.db2.gz XRHKIMUXSIJABH-NXEZZACHSA-N 1 0 231.303 0.735 10 30 BCEERO N#C[C@@H]1CCCC[C@H]1[NH2+]C[C@@H]1CNC(=O)C1 ZINC000398320412 487556248 /nfs/dbraw/zinc/55/62/48/487556248.db2.gz ZHBLIHOUJHEVFX-OUAUKWLOSA-N 1 0 221.304 0.794 10 30 BCEERO C=CC[C@H](CO)[NH2+]C[C@@H](O)C(C)(C)C ZINC000321060458 487479268 /nfs/dbraw/zinc/47/92/68/487479268.db2.gz YHWYZLGVMDUUFL-NXEZZACHSA-N 1 0 201.310 0.920 10 30 BCEERO N#Cc1cncnc1N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000383974070 488177105 /nfs/dbraw/zinc/17/71/05/488177105.db2.gz KVOFEPMUROZJSU-LLVKDONJSA-N 1 0 229.287 0.633 10 30 BCEERO C=CCOCC(=O)N1CC[C@@H]([NH3+])C(C)(C)C1 ZINC000262026137 534868807 /nfs/dbraw/zinc/86/88/07/534868807.db2.gz PAFHIMWPKUDTSP-SNVBAGLBSA-N 1 0 226.320 0.775 10 30 BCEERO C=CCNC(=O)[C@H](C)[N@@H+]1C[C@H](C)C[C@@H](O)C1 ZINC000401742536 526635594 /nfs/dbraw/zinc/63/55/94/526635594.db2.gz JYRZOIQRTLLFJI-OUAUKWLOSA-N 1 0 226.320 0.380 10 30 BCEERO CC[NH+]=C(NC[C@@H]1COCCO1)N[C@@H]1C[C@H]1C ZINC000262693134 535263431 /nfs/dbraw/zinc/26/34/31/535263431.db2.gz COQBPRHBHDXPDJ-GMTAPVOTSA-N 1 0 241.335 0.365 10 30 BCEERO C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)NC1CC1 ZINC000262694423 536304324 /nfs/dbraw/zinc/30/43/24/536304324.db2.gz WZUPKDHGVWLWLA-WPRPVWTQSA-N 1 0 211.309 0.475 10 30 BCEERO CCCC[C@H](NC(=O)C[N+]#N)C(=O)OC ZINC000001532895 560181833 /nfs/dbraw/zinc/18/18/33/560181833.db2.gz OZHCMJTXDLRZPF-ZETCQYMHSA-O 1 0 214.245 0.687 10 30 in-vitro BCEERO C#CC[NH2+]CC(=O)N[C@H]1CCOc2ccccc21 ZINC000105861377 588226901 /nfs/dbraw/zinc/22/69/01/588226901.db2.gz DAJIPMXNEXXNHF-LBPRGKRZSA-N 1 0 244.294 0.849 10 30 BCEERO C#CCOCCC(=O)N1CC[C@@H]([NH+](C)C)C1 ZINC000130041159 591431601 /nfs/dbraw/zinc/43/16/01/591431601.db2.gz DJXZVAYEYIIEIR-LLVKDONJSA-N 1 0 224.304 0.189 10 30 BCEERO C#CCOCCC(=O)N[C@H]1CCC[N@@H+](CC)C1 ZINC000131778615 591655259 /nfs/dbraw/zinc/65/52/59/591655259.db2.gz MWLFJUBUYWPTAP-LBPRGKRZSA-N 1 0 238.331 0.627 10 30 BCEERO CC1CC(C(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)C1 ZINC000309489760 632419459 /nfs/dbraw/zinc/41/94/59/632419459.db2.gz HZAXPVRUFXNUHX-YDYPAMBWSA-N 1 0 207.277 0.260 10 30 BCEERO CN(CC[NH3+])c1ccc(C#N)cc1[N+](=O)[O-] ZINC000054419500 633172145 /nfs/dbraw/zinc/17/21/45/633172145.db2.gz UMXQMBWERHVJSV-UHFFFAOYSA-N 1 0 220.232 0.861 10 30 BCEERO C=CCOCC(=O)N[C@@H]1CCC[NH2+][C@@H]1C ZINC000261551623 635497216 /nfs/dbraw/zinc/49/72/16/635497216.db2.gz QPSATAYEURDTHV-NXEZZACHSA-N 1 0 212.293 0.446 10 30 BCEERO Cc1cc(C#N)nc(N2CC[NH2+][C@H](C)C2)n1 ZINC000231924072 641215428 /nfs/dbraw/zinc/21/54/28/641215428.db2.gz JTSXRZGVNPAUIE-SECBINFHSA-N 1 0 217.276 0.455 10 30 BCEERO Cc1nc(C#N)cc(N2CC[C@@H]([NH+](C)C)C2)n1 ZINC000308195777 642488383 /nfs/dbraw/zinc/48/83/83/642488383.db2.gz SDZDVTGGKCEIEO-LLVKDONJSA-N 1 0 231.303 0.797 10 30 BCEERO N#Cc1cnc(N2CCC[C@H]([NH3+])C2)cn1 ZINC000070581485 643043362 /nfs/dbraw/zinc/04/33/62/643043362.db2.gz RRLABBRLIZBKQJ-QMMMGPOBSA-N 1 0 203.249 0.276 10 30 BCEERO Cc1nnc(N2CCC[C@H]([NH3+])C2)c(C#N)c1C ZINC000124146571 644035662 /nfs/dbraw/zinc/03/56/62/644035662.db2.gz YJXDMUXADYZTEF-JTQLQIEISA-N 1 0 231.303 0.893 10 30 BCEERO C=C[C@H](C(=O)OC)N1C[C@@H](C)[C@H](CO)C1 ZINC000708786259 712198718 /nfs/dbraw/zinc/19/87/18/712198718.db2.gz YWBMKFWRCZIGIP-KXUCPTDWSA-N 1 0 213.277 0.274 10 30 BCEERO C=C[C@@H](C(=O)OC)N1C[C@@H](C)[C@H](CO)C1 ZINC000708802236 712199599 /nfs/dbraw/zinc/19/95/99/712199599.db2.gz YWBMKFWRCZIGIP-UTLUCORTSA-N 1 0 213.277 0.274 10 30 BCEERO C=CCOCC(=O)N1C[C@@H](F)C[C@H]1C[NH3+] ZINC000378784180 712361380 /nfs/dbraw/zinc/36/13/80/712361380.db2.gz KRJAHENOTIRYBM-IUCAKERBSA-N 1 0 216.256 0.087 10 30 BCEERO Cc1cc(NC[C@H]2C[C@@H]([NH3+])C2)c(C#N)cn1 ZINC000715133581 712513898 /nfs/dbraw/zinc/51/38/98/712513898.db2.gz XWJKHCYJUIOFDM-JGZJWPJOSA-N 1 0 216.288 0.833 10 30 BCEERO N#Cc1nccnc1NC[C@H]1C[C@H]([NH3+])C1 ZINC000715131340 712514132 /nfs/dbraw/zinc/51/41/32/712514132.db2.gz DNPRPIYUFKPQAA-ZKCHVHJHSA-N 1 0 203.249 0.497 10 30 BCEERO C[NH2+]CCN(c1cncc(C#N)n1)C(C)C ZINC000720762144 712864366 /nfs/dbraw/zinc/86/43/66/712864366.db2.gz KNODHPQHOVRKKI-UHFFFAOYSA-N 1 0 219.292 0.782 10 30 BCEERO C[NH2+]CCN(c1ccc(C#N)nn1)C(C)C ZINC000720766177 712864575 /nfs/dbraw/zinc/86/45/75/712864575.db2.gz ZYDHRKTUKQVEBY-UHFFFAOYSA-N 1 0 219.292 0.782 10 30 BCEERO C[C@H]([NH2+]C(C)(C)CO)C(=O)N(C)CCC#N ZINC000381316495 710622404 /nfs/dbraw/zinc/62/24/04/710622404.db2.gz NIGADLCINKCCCO-VIFPVBQESA-N 1 0 227.308 0.107 10 30 BCEERO CN(c1cncc(C#N)n1)C1(C[NH3+])CCOCC1 ZINC000725010021 711643417 /nfs/dbraw/zinc/64/34/17/711643417.db2.gz ICZHOQGPVMGABM-UHFFFAOYSA-N 1 0 247.302 0.292 10 30 BCEERO C[C@@H](C#N)OCC[N@@H+]1CC[C@@H](O)C[C@H]1C ZINC000705253164 712126266 /nfs/dbraw/zinc/12/62/66/712126266.db2.gz POYNUVSDRHBRRC-OUAUKWLOSA-N 1 0 212.293 0.760 10 30 BCEERO C#CCCC[N@@H+](C)C[C@H]1CN(C)CCO1 ZINC000707862960 712180159 /nfs/dbraw/zinc/18/01/59/712180159.db2.gz ZNCDVUBDENCERO-LBPRGKRZSA-N 1 0 210.321 0.662 10 30 BCEERO C#CCCC[N@@H+](C)C[C@@H]1CN(C)CCO1 ZINC000707862959 712180454 /nfs/dbraw/zinc/18/04/54/712180454.db2.gz ZNCDVUBDENCERO-GFCCVEGCSA-N 1 0 210.321 0.662 10 30 BCEERO COc1ccc(C#N)cc1CN(C)[C@@H](C)C(N)=O ZINC000711157002 712286888 /nfs/dbraw/zinc/28/68/88/712286888.db2.gz AZJACPGOPUQPHV-VIFPVBQESA-N 1 0 247.298 0.872 10 30 BCEERO Cc1cc(C#N)nc(NC[C@H]2C[C@H]([NH3+])C2)n1 ZINC000715068673 712505759 /nfs/dbraw/zinc/50/57/59/712505759.db2.gz XIFFLJMEDXFDOS-KYZUINATSA-N 1 0 217.276 0.806 10 30 BCEERO NC(=O)C1CC([NH2+]CC#Cc2ccccc2)C1 ZINC000716733057 712571559 /nfs/dbraw/zinc/57/15/59/712571559.db2.gz XPJUPVNCHBQIJD-UHFFFAOYSA-N 1 0 228.295 0.892 10 30 BCEERO N#Cc1ccc(C[NH2+]C2CC(C(N)=O)C2)cc1 ZINC000716775006 712573297 /nfs/dbraw/zinc/57/32/97/712573297.db2.gz LVLVRQNQZNLMKO-UHFFFAOYSA-N 1 0 229.283 0.912 10 30 BCEERO C=CCC1(O)CC[NH+](C[C@H]2CNC(=O)O2)CC1 ZINC000717397263 712654218 /nfs/dbraw/zinc/65/42/18/712654218.db2.gz IWZVPJLEPLSFRT-SNVBAGLBSA-N 1 0 240.303 0.498 10 30 BCEERO C#CC[C@H](CO)[NH2+][C@@H]1CO[C@@H](C2CC2)C1 ZINC000717731483 712668147 /nfs/dbraw/zinc/66/81/47/712668147.db2.gz CPZWNELGJOALFQ-GRYCIOLGSA-N 1 0 209.289 0.528 10 30 BCEERO CC(C)(CO)[NH2+]C[C@H](O)c1ccc(C#N)cc1 ZINC000037888297 712780666 /nfs/dbraw/zinc/78/06/66/712780666.db2.gz LISSZEIGWVPUTN-LBPRGKRZSA-N 1 0 234.299 0.952 10 30 BCEERO