smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(C[N+](=O)C(C)(C)CO)cc1 ZINC000001871510 342713200 /nfs/dbraw/zinc/71/32/00/342713200.db2.gz MVBMARYTMLWWMD-DHDCSXOGSA-N 1 0 236.315 1.453 40 30 BDEBRO Nc1cc[n+](/C=C/C(=O)c2ccccc2)cc1 ZINC000005601092 342767075 /nfs/dbraw/zinc/76/70/75/342767075.db2.gz PJLIVHRUZICKLX-DHZHZOJOSA-O 1 0 225.271 1.910 40 30 BDEBRO Cc1cc(N2CC[NH+](C)CC2)ncc1C#N ZINC000072223595 259321461 /nfs/dbraw/zinc/32/14/61/259321461.db2.gz GRNQSQDZJGNIFR-UHFFFAOYSA-N 1 0 216.288 1.014 40 30 BDEBRO COc1cccc([C@H]2C[NH2+]C[C@@H]2C#N)c1 ZINC000259828731 343139110 /nfs/dbraw/zinc/13/91/10/343139110.db2.gz JSEJIBRRSDDEGN-CMPLNLGQSA-N 1 0 202.257 1.522 40 30 BDEBRO N#C[C@H]1C[NH2+]C[C@H]1c1ccc2c(c1)OCO2 ZINC000259846038 343139369 /nfs/dbraw/zinc/13/93/69/343139369.db2.gz QXIMYRMWGKAGJF-UWVGGRQHSA-N 1 0 216.240 1.242 40 30 BDEBRO COc1cccc([C@@H]2C[NH2+]C[C@H]2C#N)c1 ZINC000259828734 343139504 /nfs/dbraw/zinc/13/95/04/343139504.db2.gz JSEJIBRRSDDEGN-PWSUYJOCSA-N 1 0 202.257 1.522 40 30 BDEBRO COc1ccc([C@@H]2C[NH2+]C[C@H]2C#N)cc1 ZINC000260030142 343142982 /nfs/dbraw/zinc/14/29/82/343142982.db2.gz ZCTPTWWEYPDCGE-PWSUYJOCSA-N 1 0 202.257 1.522 40 30 BDEBRO C#CCCCn1cc(C2CC[NH2+]CC2)cn1 ZINC000585143028 344178866 /nfs/dbraw/zinc/17/88/66/344178866.db2.gz OPGVIEIRRUREJQ-UHFFFAOYSA-N 1 0 217.316 1.764 40 30 BDEBRO [NH3+]CC#Cc1cnn(Cc2ccccc2F)c1 ZINC000585142954 344176286 /nfs/dbraw/zinc/17/62/86/344176286.db2.gz QTDXAFZVVABWDG-UHFFFAOYSA-N 1 0 229.258 1.381 40 30 BDEBRO c1ccc(C[N@H+]2CC[C@H](OC[C@H]3CO3)C2)cc1 ZINC000242677103 345160601 /nfs/dbraw/zinc/16/06/01/345160601.db2.gz SYSOBSUBLWSICT-KBPBESRZSA-N 1 0 233.311 1.676 40 30 BDEBRO COc1cc(/C=N/[N+](C)(C)C)ccc1O ZINC000001637923 346461268 /nfs/dbraw/zinc/46/12/68/346461268.db2.gz ZGZHEIXFJLXKAH-UHFFFAOYSA-O 1 0 209.269 1.441 40 30 BDEBRO Cc1[nH+]c(NN)c(C#N)c(C)c1Br ZINC000199795152 180021298 /nfs/dbraw/zinc/02/12/98/180021298.db2.gz WBZNAEWZEYZMKT-UHFFFAOYSA-N 1 0 241.092 1.618 40 30 BDEBRO COc1ccccc1[C@@H]1C[NH2+]C[C@H]1C#N ZINC000210855750 350706336 /nfs/dbraw/zinc/70/63/36/350706336.db2.gz GPLOSSYCJUSKSM-MWLCHTKSSA-N 1 0 202.257 1.522 40 30 BDEBRO CC(C)=CCCC(C)C=CN=NC(N)=[NH2+] ZINC000016931536 188000833 /nfs/dbraw/zinc/00/08/33/188000833.db2.gz NMAYRRIAIHEYOJ-GBJAUHPPSA-N 1 0 208.309 1.938 40 30 BDEBRO C=CC[NH2+]C[C@H](O)COc1cccc(C)c1C ZINC000026919724 188010166 /nfs/dbraw/zinc/01/01/66/188010166.db2.gz BRSQIMHOUSISDQ-ZDUSSCGKSA-N 1 0 235.327 1.819 40 30 BDEBRO N#Cc1ccc(CN2CCC[C@H]([NH3+])C2)cc1 ZINC000038539870 181104179 /nfs/dbraw/zinc/10/41/79/181104179.db2.gz GXIFUMIPGISLDC-ZDUSSCGKSA-N 1 0 215.300 1.481 40 30 BDEBRO N#Cc1ccc(N2CCC[NH2+]CC2)c(F)c1 ZINC000036886339 181115768 /nfs/dbraw/zinc/11/57/68/181115768.db2.gz DIAOLZAHIAQRIM-UHFFFAOYSA-N 1 0 219.263 1.497 40 30 BDEBRO NC(=[NH2+])NN=Cc1ccccc1Br ZINC000006097580 181322409 /nfs/dbraw/zinc/32/24/09/181322409.db2.gz AVXKQDSMHJFZGZ-XGICHPGQSA-N 1 0 241.092 1.056 40 30 BDEBRO NC(=[NH2+])NCc1c(Cl)cccc1Cl ZINC000038392418 181322989 /nfs/dbraw/zinc/32/29/89/181322989.db2.gz RGVMWJYLTMLTMW-UHFFFAOYSA-N 1 0 218.087 1.767 40 30 BDEBRO C[N+](C)(C)c1ccc2c(c1)CCC/C2=N\N ZINC000005492475 384119040 /nfs/dbraw/zinc/11/90/40/384119040.db2.gz FDLBKJYZNRTYHF-FYWRMAATSA-N 1 0 218.324 1.882 40 30 BDEBRO Cc1nc(Cl)c(C#N)c2c1C[N@H+](C)CC2 ZINC000082363881 384218081 /nfs/dbraw/zinc/21/80/81/384218081.db2.gz APOMEVXBSSRDLE-UHFFFAOYSA-N 1 0 221.691 1.903 40 30 BDEBRO Cc1ccc(C)c(C(=NNC(N)=[NH2+])C2CC2)c1 ZINC000012672139 384332084 /nfs/dbraw/zinc/33/20/84/384332084.db2.gz HYZKCQQQYGSTHR-VBKFSLOCSA-N 1 0 230.315 1.901 40 30 in-vitro BDEBRO C=CC[NH2+]Cc1cc(OC)c(O)c(OC)c1 ZINC000020084817 385514915 /nfs/dbraw/zinc/51/49/15/385514915.db2.gz PFDGJBJAUXRWAZ-UHFFFAOYSA-N 1 0 223.272 1.685 40 30 BDEBRO COC(=O)C[N+]1(C)CCCC[C@H]1c1cccnc1 ZINC000066087815 385523337 /nfs/dbraw/zinc/52/33/37/385523337.db2.gz YYMXZRNCLKLICR-KNVGNIICSA-N 1 0 249.334 1.926 40 30 BDEBRO CCc1nccn1[C@@H]1CCC[N@H+](C[C@H]2CO2)C1 ZINC000242548060 388399806 /nfs/dbraw/zinc/39/98/06/388399806.db2.gz LBACWQHVIOANBO-NEPJUHHUSA-N 1 0 235.331 1.481 40 30 BDEBRO C=CCN(CC=C)C(=O)[C@H]([NH3+])CC(C)C ZINC000019480159 166332214 /nfs/dbraw/zinc/33/22/14/166332214.db2.gz PXSXXDVZXGYWQT-LLVKDONJSA-N 1 0 210.321 1.560 40 30 BDEBRO C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@@H+]2CC1CC1 ZINC000096056526 166350371 /nfs/dbraw/zinc/35/03/71/166350371.db2.gz OMRYFKVJICJKSY-CHWSQXEVSA-N 1 0 234.343 1.648 40 30 BDEBRO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2c1ncc(F)cn1 ZINC000096184331 166358158 /nfs/dbraw/zinc/35/81/58/166358158.db2.gz RSUKHAWZLPZCOT-NWDGAFQWSA-N 1 0 248.305 1.455 40 30 BDEBRO C=CCOC[C@@H](O)C[NH+](CCC)CCC ZINC000001604121 166420740 /nfs/dbraw/zinc/42/07/40/166420740.db2.gz KHRDQXBVYLANBF-LBPRGKRZSA-N 1 0 215.337 1.672 40 30 BDEBRO CC[N@H+](CCO)Cc1cccc(C#N)c1 ZINC000031945964 411189375 /nfs/dbraw/zinc/18/93/75/411189375.db2.gz VMADJDUCCIGNMC-UHFFFAOYSA-N 1 0 204.273 1.372 40 30 BDEBRO CC1=[N+](CC(N)=O)c2ccccc2C1(C)C ZINC000005416681 168138134 /nfs/dbraw/zinc/13/81/34/168138134.db2.gz ITAHPABWTVHFEV-UHFFFAOYSA-O 1 0 217.292 1.568 40 30 BDEBRO CCOC(=O)[C@@]1(C)O[C@]12C[C@H](C)[N@H+](C)C[C@@H]2C ZINC000005253537 170262660 /nfs/dbraw/zinc/26/26/60/170262660.db2.gz NUSPFIPXZQKSOH-DJIHRAIXSA-N 1 0 241.331 1.437 40 30 BDEBRO C[O+]=c1c(=O)c2cccnc2c(=O)c1=NN=N ZINC000073352153 174013109 /nfs/dbraw/zinc/01/31/09/174013109.db2.gz YRYFUSNXXXSWDJ-UHFFFAOYSA-N 1 0 230.183 1.629 40 30 BDEBRO C[C@@H]1C[NH2+]CCN1CCCCCCC#N ZINC000067799283 176327048 /nfs/dbraw/zinc/32/70/48/176327048.db2.gz MAVOZJJJGVNXOK-GFCCVEGCSA-N 1 0 209.337 1.754 40 30 BDEBRO CC(=O)N1CCc2cc(C[C@H](C)[NH3+])cc(C#N)c21 ZINC000059073229 187323124 /nfs/dbraw/zinc/32/31/24/187323124.db2.gz MCRFLQWSKTXBBS-VIFPVBQESA-N 1 0 243.310 1.357 40 30 BDEBRO CCCC[NH+](CC#CCOCCO)CCCC ZINC000003040293 342878947 /nfs/dbraw/zinc/87/89/47/342878947.db2.gz RXAXERCAXYOGHY-UHFFFAOYSA-N 1 0 241.375 1.901 40 30 BDEBRO COc1ccc([C@H]2C[NH2+]C[C@H]2C#N)cc1 ZINC000260030191 343143144 /nfs/dbraw/zinc/14/31/44/343143144.db2.gz ZCTPTWWEYPDCGE-ZYHUDNBSSA-N 1 0 202.257 1.522 40 30 BDEBRO CCOc1ccccc1[C@H]1C[NH2+]C[C@@H]1C#N ZINC000409423628 343815977 /nfs/dbraw/zinc/81/59/77/343815977.db2.gz TVGIFDQNFQPSEW-JQWIXIFHSA-N 1 0 216.284 1.912 40 30 BDEBRO C#CCCCn1cc(CCC[NH2+]C)cn1 ZINC000585143121 344178996 /nfs/dbraw/zinc/17/89/96/344178996.db2.gz VROGIQHUYINSIU-UHFFFAOYSA-N 1 0 205.305 1.449 40 30 BDEBRO C=CCn1cc(C[N@@H+]2CCC[C@@H](CO)C2)c(C)n1 ZINC000072397831 187359298 /nfs/dbraw/zinc/35/92/98/187359298.db2.gz RUOSXOWXLKGBBP-CYBMUJFWSA-N 1 0 249.358 1.582 40 30 BDEBRO C=C(Br)CNC(=O)[C@@H]([NH3+])CC(C)C ZINC000096523450 187362189 /nfs/dbraw/zinc/36/21/89/187362189.db2.gz ALTSBWARWSABGK-QMMMGPOBSA-N 1 0 249.152 1.385 40 30 BDEBRO C=CC[N+]12CCCC[C@@H]1[C@H](CO)CCC2 ZINC000004082724 187363756 /nfs/dbraw/zinc/36/37/56/187363756.db2.gz JICULMBMGKWYJH-WLDKUNSKSA-N 1 0 210.341 1.944 40 30 BDEBRO COc1ccccc1NC(=O)C[n+]1ccccc1 ZINC000004129285 346243688 /nfs/dbraw/zinc/24/36/88/346243688.db2.gz TVWMJJGFKIMAJY-UHFFFAOYSA-O 1 0 243.286 1.621 40 30 BDEBRO Nc1cccc2c1ccc[n+]2CC(=O)C1CC1 ZINC000008793541 346302246 /nfs/dbraw/zinc/30/22/46/346302246.db2.gz LVTXYMFFGXZYGO-UHFFFAOYSA-O 1 0 227.287 1.689 40 30 BDEBRO C=CCOc1ccc(C=NNC(N)=[NH2+])cc1 ZINC000057932191 191131788 /nfs/dbraw/zinc/13/17/88/191131788.db2.gz KXGWXRKXIJGJEQ-RIYZIHGNSA-N 1 0 218.260 1.068 40 30 BDEBRO N#Cc1ccc(OCC2CC[NH2+]CC2)cc1 ZINC000038580837 181127291 /nfs/dbraw/zinc/12/72/91/181127291.db2.gz JVEKHERZQAFTTI-UHFFFAOYSA-N 1 0 216.284 1.937 40 30 BDEBRO N#C[C@H]1C[NH2+]C[C@@H]1c1ccc(Br)o1 ZINC000238012952 360411399 /nfs/dbraw/zinc/41/13/99/360411399.db2.gz DYOLVNIOYMTSKS-BQBZGAKWSA-N 1 0 241.088 1.869 40 30 BDEBRO [NH3+]CCCCC/C(=N/O)c1ccncc1 ZINC000006744316 181374481 /nfs/dbraw/zinc/37/44/81/181374481.db2.gz FAAONTRXMLCVEX-KAMYIIQDSA-N 1 0 207.277 1.779 40 30 BDEBRO OC1(C#Cc2ccccc2)CC[NH2+]CC1 ZINC000003844228 183015927 /nfs/dbraw/zinc/01/59/27/183015927.db2.gz NGARBXBWCQGVPP-UHFFFAOYSA-N 1 0 201.269 1.153 40 30 BDEBRO C=CCOC[C@H]1[NH2+]CCc2ncn(C(C)C)c21 ZINC000096260298 384446672 /nfs/dbraw/zinc/44/66/72/384446672.db2.gz GECAURAEMJTDBZ-GFCCVEGCSA-N 1 0 235.331 1.853 40 30 BDEBRO O=CC1(c2ccc(F)cc2F)CC[NH2+]CC1 ZINC000079026899 384480403 /nfs/dbraw/zinc/48/04/03/384480403.db2.gz ZGSMCNYPHYNFKM-UHFFFAOYSA-N 1 0 225.238 1.785 40 30 BDEBRO C#CCOC[C@H](O)C[NH2+]C(C)(C)CC(C)(C)C ZINC000096305983 386592802 /nfs/dbraw/zinc/59/28/02/386592802.db2.gz LMQPIYCHWASZDZ-GFCCVEGCSA-N 1 0 241.375 1.802 40 30 BDEBRO C=CCN1C(=O)CC[C@]12CCC[NH2+][C@H]2CC ZINC000306145001 166350768 /nfs/dbraw/zinc/35/07/68/166350768.db2.gz ZULYZEPAHPCQFI-AAEUAGOBSA-N 1 0 222.332 1.696 40 30 BDEBRO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)CC#N)C2 ZINC000096071467 166357159 /nfs/dbraw/zinc/35/71/59/166357159.db2.gz RGBJIASSFMSIQD-AWEZNQCLSA-N 1 0 247.342 1.543 40 30 BDEBRO C=CC[N@@H+]1Cc2c(cnn2C)[C@@H](COC)C1 ZINC000096068255 166361228 /nfs/dbraw/zinc/36/12/28/166361228.db2.gz LPUPKMGQZCHHII-SNVBAGLBSA-N 1 0 221.304 1.152 40 30 BDEBRO CN(C)/C=[NH+]/Cc1ccc2c(c1)OCO2 ZINC000001639472 172352503 /nfs/dbraw/zinc/35/25/03/172352503.db2.gz YVOAEGCEWBVMNH-KPKJPENVSA-N 1 0 206.245 1.505 40 30 BDEBRO C[N@H+]1[C@@H]2CC[C@H]1CCN(c1ccc(C#N)nc1)C2 ZINC000097227405 173206001 /nfs/dbraw/zinc/20/60/01/173206001.db2.gz VHPRAULUNBLAQK-GXTWGEPZSA-N 1 0 242.326 1.626 40 30 BDEBRO Cc1cc(O)ccc1C(=O)C[n+]1ccccc1 ZINC000001685111 342709027 /nfs/dbraw/zinc/70/90/27/342709027.db2.gz GRXWLZYJEMXIQZ-UHFFFAOYSA-O 1 0 228.271 1.871 40 30 BDEBRO CN(C)c1ccc([C@H]2C[NH2+]C[C@@H]2C#N)cc1 ZINC000259802738 343138647 /nfs/dbraw/zinc/13/86/47/343138647.db2.gz NTSHXXPKQIWHED-WCQYABFASA-N 1 0 215.300 1.579 40 30 BDEBRO C=CCOc1ccc(C[NH2+]C[C@H](C)O)cc1 ZINC000008498011 136356796 /nfs/dbraw/zinc/35/67/96/136356796.db2.gz FWTCWOAESKFLFN-NSHDSACASA-N 1 0 221.300 1.722 40 30 BDEBRO N#C[C@@H]1C[NH2+]C[C@H]1c1ccc2c(c1)CCO2 ZINC000409422283 343813446 /nfs/dbraw/zinc/81/34/46/343813446.db2.gz DQEWVZGWZLJDMO-NEPJUHHUSA-N 1 0 214.268 1.448 40 30 BDEBRO C=C(C)Cn1cc(C2CC[NH2+]CC2)cn1 ZINC000575623434 343876117 /nfs/dbraw/zinc/87/61/17/343876117.db2.gz QZSJILMOBQJYTR-UHFFFAOYSA-N 1 0 205.305 1.926 40 30 BDEBRO [NH3+]Cc1ncc(C#Cc2ccccc2)cn1 ZINC000585144730 343879618 /nfs/dbraw/zinc/87/96/18/343879618.db2.gz AJJQIVIXZRAOFK-UHFFFAOYSA-N 1 0 209.252 1.335 40 30 BDEBRO N#Cc1ccc(CN[C@@H]2CC[NH2+]C2)cc1 ZINC000079438678 187281582 /nfs/dbraw/zinc/28/15/82/187281582.db2.gz LPBKJDJQTUYLAF-GFCCVEGCSA-N 1 0 201.273 1.010 40 30 BDEBRO [NH3+]CC#Cc1cnn(C/C=C/c2ccccc2)c1 ZINC000585143038 344176224 /nfs/dbraw/zinc/17/62/24/344176224.db2.gz WNBYCOXVPCNIAE-WEVVVXLNSA-N 1 0 237.306 1.907 40 30 BDEBRO C=CCn1ncc(C[N@@H+]2CCC[C@@H](CO)C2)c1C ZINC000072397845 187359563 /nfs/dbraw/zinc/35/95/63/187359563.db2.gz SAOOJVZRXJBWSR-CYBMUJFWSA-N 1 0 249.358 1.582 40 30 BDEBRO CC(C)c1ccc(C=NNC(N)=[NH2+])cc1 ZINC000001280755 346434164 /nfs/dbraw/zinc/43/41/64/346434164.db2.gz UYZCPSADODKMEY-VGOFMYFVSA-N 1 0 204.277 1.627 40 30 BDEBRO N#Cc1ccccc1CN[C@H]1CCC[NH2+]C1 ZINC000079439231 181145608 /nfs/dbraw/zinc/14/56/08/181145608.db2.gz JUUBZGPTPSYLRC-ZDUSSCGKSA-N 1 0 215.300 1.400 40 30 BDEBRO NC(=[NH2+])NN=Cc1ccc(Br)cc1 ZINC000031342776 181187675 /nfs/dbraw/zinc/18/76/75/181187675.db2.gz ONHBRYWYNVUGHT-XGICHPGQSA-N 1 0 241.092 1.266 40 30 BDEBRO CC(=O)C1=C(C)NC(=[NH2+])N[C@@H]1c1ccccc1 ZINC000006395286 368407482 /nfs/dbraw/zinc/40/74/82/368407482.db2.gz GFBIRFMQOAPZGF-GFCCVEGCSA-N 1 0 229.283 1.718 40 30 BDEBRO CCC(=NNC(N)=[NH2+])c1ccc(C)cc1 ZINC000006050121 384142801 /nfs/dbraw/zinc/14/28/01/384142801.db2.gz ICNQONYPVNZQSO-UVTDQMKNSA-N 1 0 204.277 1.383 40 30 BDEBRO C[N@@H+]1CCO[C@H]2CN(c3ccc(C#N)cc3)C[C@H]21 ZINC000096081674 388806387 /nfs/dbraw/zinc/80/63/87/388806387.db2.gz GCXBDGBTTFVFSM-KGLIPLIRSA-N 1 0 243.310 1.077 40 30 BDEBRO COc1cc(C#N)cc(C[NH+](C)C)c1OC ZINC000225722841 388842774 /nfs/dbraw/zinc/84/27/74/388842774.db2.gz GSTVLKGLYWWFOH-UHFFFAOYSA-N 1 0 220.272 1.637 40 30 BDEBRO C=CCC[C@@H](O)C[N@H+]1CCC[C@@H]([C@@H](C)O)C1 ZINC000089933147 166298051 /nfs/dbraw/zinc/29/80/51/166298051.db2.gz JZDDUWCUHABRTD-JHJVBQTASA-N 1 0 227.348 1.406 40 30 BDEBRO C=CCN(CC=C)C(=O)[C@@H]([NH3+])CCSC ZINC000040458788 166329732 /nfs/dbraw/zinc/32/97/32/166329732.db2.gz NGZBETMVAPPMRK-JTQLQIEISA-N 1 0 228.361 1.267 40 30 BDEBRO C=CCN1C(=O)CC[C@]12CCC[NH2+][C@@H]2CC ZINC000306145002 166350709 /nfs/dbraw/zinc/35/07/09/166350709.db2.gz ZULYZEPAHPCQFI-YPMHNXCESA-N 1 0 222.332 1.696 40 30 BDEBRO C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2Cc1nccs1 ZINC000096184323 166358751 /nfs/dbraw/zinc/35/87/51/166358751.db2.gz XSHYXQDJNMYLCV-NWDGAFQWSA-N 1 0 249.383 1.978 40 30 BDEBRO C[NH+]=C(N)NN=CCOc1ccc(C)cc1 ZINC000005760599 173209404 /nfs/dbraw/zinc/20/94/04/173209404.db2.gz VTSHBBNVMMSSCH-AUWJEWJLSA-N 1 0 220.276 1.103 40 30 BDEBRO COc1ccc(-[n+]2ccn(C)c2/C=N\O)cc1 ZINC000017751605 175028746 /nfs/dbraw/zinc/02/87/46/175028746.db2.gz XHQUUSSKPBNJJT-UHFFFAOYSA-O 1 0 232.263 1.119 40 30 BDEBRO C[C@H]1C[NH2+]CCN1Cc1ccccc1C#N ZINC000054373506 177284718 /nfs/dbraw/zinc/28/47/18/177284718.db2.gz BBJSLYHXVRKBKM-NSHDSACASA-N 1 0 215.300 1.352 40 30 BDEBRO CC(C)NC(=O)c1ccc2c(c1)C[NH2+]CCO2 ZINC000328579708 519386217 /nfs/dbraw/zinc/38/62/17/519386217.db2.gz XGSVWLONDBRGBS-UHFFFAOYSA-N 1 0 234.299 1.882 40 30 BDEBRO CCOc1cccc([C@@H]2C[NH2+]C[C@H]2C#N)c1 ZINC000409422675 642334333 /nfs/dbraw/zinc/33/43/33/642334333.db2.gz JJBVKTIHCIBIBX-YPMHNXCESA-N 1 0 216.284 1.912 40 30 BDEBRO Nc1ccc(C(=O)C[n+]2ccccc2)cc1 ZINC000001608956 342705825 /nfs/dbraw/zinc/70/58/25/342705825.db2.gz XRLYWCBCDTWIFI-UHFFFAOYSA-O 1 0 213.260 1.439 40 30 BDEBRO N#C[C@@H]1C[NH2+]C[C@H]1c1ccc2c(c1)OCO2 ZINC000259846052 343139335 /nfs/dbraw/zinc/13/93/35/343139335.db2.gz QXIMYRMWGKAGJF-ZJUUUORDSA-N 1 0 216.240 1.242 40 30 BDEBRO CCN(CC)C(=O)O[n+]1ccccc1C(C)C ZINC000000368074 345432320 /nfs/dbraw/zinc/43/23/20/345432320.db2.gz YICATVBHVKWXKK-UHFFFAOYSA-N 1 0 237.323 1.988 40 30 BDEBRO C=CC[NH2+]C[C@@H]1CC(Br)=NO1 ZINC000095098365 187361341 /nfs/dbraw/zinc/36/13/41/187361341.db2.gz MBAKWRYAYXHCPF-LURJTMIESA-N 1 0 219.082 1.259 40 30 BDEBRO CC(C)(C)OC(=O)C[n+]1ccc(/C=N/O)cc1 ZINC000002273913 346112341 /nfs/dbraw/zinc/11/23/41/346112341.db2.gz BHOBYIRRWXOBAP-UHFFFAOYSA-O 1 0 237.279 1.124 40 30 BDEBRO Cc1cccc(C(=O)C[n+]2ccccc2)c1O ZINC000001666252 179004509 /nfs/dbraw/zinc/00/45/09/179004509.db2.gz QCKRJXLAQJRYAQ-UHFFFAOYSA-O 1 0 228.271 1.871 40 30 BDEBRO C=C[C@@](C)(C#CC[NH+]1CCCC1)OC(C)=O ZINC000016321604 347170575 /nfs/dbraw/zinc/17/05/75/347170575.db2.gz QSIKXVKAWPDWOA-ZDUSSCGKSA-N 1 0 221.300 1.593 40 30 BDEBRO N#Cc1ccc(C[N@H+]2CCCC[C@H]2CO)cc1 ZINC000042222031 181103785 /nfs/dbraw/zinc/10/37/85/181103785.db2.gz SOHDKKWGVWTHRS-AWEZNQCLSA-N 1 0 230.311 1.905 40 30 BDEBRO N#Cc1ccc(C[N@H+]2CC[C@H](O)C2)cc1 ZINC000038538971 181106245 /nfs/dbraw/zinc/10/62/45/181106245.db2.gz HMOUQMPABXBVFZ-LBPRGKRZSA-N 1 0 202.257 1.125 40 30 BDEBRO N#Cc1cccc(OC[C@@H]2CCC[NH2+]C2)c1 ZINC000038580807 181142844 /nfs/dbraw/zinc/14/28/44/181142844.db2.gz ZQEWAGKVZXIQRH-GFCCVEGCSA-N 1 0 216.284 1.937 40 30 BDEBRO C[NH2+]CCCNCC#Cc1ccccc1 ZINC000008376905 355619312 /nfs/dbraw/zinc/61/93/12/355619312.db2.gz NXIAXVNKCNIGHX-UHFFFAOYSA-N 1 0 202.301 1.237 40 30 BDEBRO NC(=[NH2+])NN=C(c1cccs1)C1CC1 ZINC000031938010 181322834 /nfs/dbraw/zinc/32/28/34/181322834.db2.gz RRBHPXBBDPXLKJ-WQLSENKSSA-N 1 0 208.290 1.136 40 30 BDEBRO NC(=[NH2+])NN=Cc1cccc(Br)c1 ZINC000031647973 181322977 /nfs/dbraw/zinc/32/29/77/181322977.db2.gz HDBMYFNAHBEHSA-XGICHPGQSA-N 1 0 241.092 1.056 40 30 BDEBRO C[N+]1(CC(=O)c2ccc(F)cc2)CCOCC1 ZINC000001666163 383917252 /nfs/dbraw/zinc/91/72/52/383917252.db2.gz LLIMVSBYUDPVEX-UHFFFAOYSA-N 1 0 238.282 1.485 40 30 BDEBRO [NH3+][C@@]12CCC[C@@H](C1)C1=C(CCCC1=O)O2 ZINC000068564680 383998179 /nfs/dbraw/zinc/99/81/79/383998179.db2.gz RZAXOKMXMXHLMZ-QPUJVOFHSA-N 1 0 207.273 1.869 40 30 BDEBRO CCC(=NNC(N)=[NH2+])c1ccc(F)cc1 ZINC000004804485 384082383 /nfs/dbraw/zinc/08/23/83/384082383.db2.gz WYJVUIHLLAFKMP-NTEUORMPSA-N 1 0 208.240 1.423 40 30 BDEBRO CCNC(NC[C@H]1CCO[C@H]1C(C)C)=[NH+]CC ZINC000097227345 384504233 /nfs/dbraw/zinc/50/42/33/384504233.db2.gz VNVCJWGOCWRMIS-NEPJUHHUSA-N 1 0 241.379 1.623 40 30 BDEBRO C[N+](C)(C)C1C(=O)c2ccccc2C1=O ZINC000005535177 385038909 /nfs/dbraw/zinc/03/89/09/385038909.db2.gz CIGGVKOGZZKROF-UHFFFAOYSA-O 1 0 204.249 1.816 40 30 BDEBRO CN(Cc1ccc(C#N)cc1)[C@@H]1CCC[NH2+]C1 ZINC000085332577 385142052 /nfs/dbraw/zinc/14/20/52/385142052.db2.gz JAYHPSZFXICUQE-CQSZACIVSA-N 1 0 229.327 1.742 40 30 BDEBRO C=CCOC(=O)[C@@H](N)[C@H](C)OC(C)(C)C ZINC000196262494 388622407 /nfs/dbraw/zinc/62/24/07/388622407.db2.gz SDTMVIKHZLMJBS-IUCAKERBSA-N 1 0 215.293 1.247 40 30 BDEBRO CC(C)N(Cc1cccc(C#N)c1)C(=O)C[NH3+] ZINC000079420852 388695311 /nfs/dbraw/zinc/69/53/11/388695311.db2.gz UETKWUXEPYGJRH-UHFFFAOYSA-N 1 0 231.299 1.254 40 30 BDEBRO COC(=O)C[N@+]1(C)CCCC[C@@H]1c1cccnc1 ZINC000248164427 397863234 /nfs/dbraw/zinc/86/32/34/397863234.db2.gz YYMXZRNCLKLICR-CJNGLKHVSA-N 1 0 249.334 1.926 40 30 BDEBRO CCOC(=O)[C@@]1(C)O[C@]12C[C@@H](C)[N@H+](C)C[C@@H]2C ZINC000013786511 170262674 /nfs/dbraw/zinc/26/26/74/170262674.db2.gz NUSPFIPXZQKSOH-YGNMPJRFSA-N 1 0 241.331 1.437 40 30 BDEBRO CCOC(=O)[C@@]12CCC(=O)C=C1CN(C)CC2 ZINC000001727027 170263290 /nfs/dbraw/zinc/26/32/90/170263290.db2.gz SVIKZTQSFMSEJO-CYBMUJFWSA-N 1 0 237.299 1.161 40 30 BDEBRO CCOC(=O)[C@]12CCC(=O)C=C1CN(C)CC2 ZINC000005085173 170286566 /nfs/dbraw/zinc/28/65/66/170286566.db2.gz SVIKZTQSFMSEJO-ZDUSSCGKSA-N 1 0 237.299 1.161 40 30 BDEBRO COc1ccccc1CC(C)N=NC(N)=[NH2+] ZINC000004760424 175320050 /nfs/dbraw/zinc/32/00/50/175320050.db2.gz OWKOJVFIIQOPQI-RIYZIHGNSA-N 1 0 220.276 1.097 40 30 BDEBRO COc1ccccc1[C@H]1C[NH2+]C[C@@H]1C#N ZINC000066345439 175355468 /nfs/dbraw/zinc/35/54/68/175355468.db2.gz GPLOSSYCJUSKSM-ONGXEEELSA-N 1 0 202.257 1.522 40 30 BDEBRO C[C@@H]1C[NH2+]CCN1Cc1ccccc1C#N ZINC000054373504 176327670 /nfs/dbraw/zinc/32/76/70/176327670.db2.gz BBJSLYHXVRKBKM-LLVKDONJSA-N 1 0 215.300 1.352 40 30 BDEBRO COc1cc2c3c(c1)/C(=[NH+]\N)CCN3CCC2 ZINC000031719717 523054755 /nfs/dbraw/zinc/05/47/55/523054755.db2.gz CJVBLSITOSCWPE-QINSGFPZSA-N 1 0 231.299 1.514 40 30 BDEBRO CCOc1cccc([C@H]2C[NH2+]C[C@H]2C#N)c1 ZINC000409422672 642334207 /nfs/dbraw/zinc/33/42/07/642334207.db2.gz JJBVKTIHCIBIBX-DGCLKSJQSA-N 1 0 216.284 1.912 40 30 BDEBRO C=C[C@H]1CCC[S@@+]1CC(=O)OCC ZINC000005707017 342768801 /nfs/dbraw/zinc/76/88/01/342768801.db2.gz CHEHJYGTGGYZQS-ZANVPECISA-N 1 0 201.311 1.516 40 30 BDEBRO C=CCNC(=[NH+]C)N1C[C@@H](C)C[C@H](C)C1 ZINC000073068543 187261367 /nfs/dbraw/zinc/26/13/67/187261367.db2.gz VKJBAAIEDLQGMB-QWRGUYRKSA-N 1 0 209.337 1.726 40 30 BDEBRO Cn1nc(-c2ccc(C#N)cc2)c2c1CC[NH2+]C2 ZINC000013565473 343573726 /nfs/dbraw/zinc/57/37/26/343573726.db2.gz DOFHXPOIBNVOMC-UHFFFAOYSA-N 1 0 238.294 1.604 40 30 BDEBRO CCOc1ccc([C@H]2C[NH2+]C[C@H]2C#N)cc1 ZINC000409422273 343813386 /nfs/dbraw/zinc/81/33/86/343813386.db2.gz DMLKHJRPBMCSBK-DGCLKSJQSA-N 1 0 216.284 1.912 40 30 BDEBRO C=CC[N+]1(CC=C)C[C@@H](C)[C@H](O)C[C@@H]1C ZINC000004837174 187363588 /nfs/dbraw/zinc/36/35/88/187363588.db2.gz HXYOEAIXJQKOJY-FRRDWIJNSA-N 1 0 210.341 1.964 40 30 BDEBRO C=CCn1cc(C[N@@H+]2CCC[C@@H](O)C2)c(C)n1 ZINC000072397828 188048025 /nfs/dbraw/zinc/04/80/25/188048025.db2.gz NRVSAGHDWDPLET-CYBMUJFWSA-N 1 0 235.331 1.334 40 30 BDEBRO N#Cc1ccc(CN(CC[NH3+])C2CC2)cc1 ZINC000079420465 181102689 /nfs/dbraw/zinc/10/26/89/181102689.db2.gz LLHSOQGEARCNEW-UHFFFAOYSA-N 1 0 215.300 1.481 40 30 BDEBRO N#Cc1ccc(CNC[C@H]2CCCC[NH2+]2)cc1 ZINC000079439455 181109541 /nfs/dbraw/zinc/10/95/41/181109541.db2.gz XIMUZRNOFVPENI-CQSZACIVSA-N 1 0 229.327 1.790 40 30 BDEBRO N#Cc1ccccc1CN(C(=O)C[NH3+])C1CC1 ZINC000079420248 181145856 /nfs/dbraw/zinc/14/58/56/181145856.db2.gz OAPMBZBGCWXCQV-UHFFFAOYSA-N 1 0 229.283 1.008 40 30 BDEBRO N#Cc1ccccc1CN1CCC([NH3+])CC1 ZINC000036753999 181145869 /nfs/dbraw/zinc/14/58/69/181145869.db2.gz IMAZFCOYFILFJT-UHFFFAOYSA-N 1 0 215.300 1.481 40 30 BDEBRO N#Cc1cccc(OC[C@H]2CC[NH2+]C2)c1 ZINC000038580810 181142735 /nfs/dbraw/zinc/14/27/35/181142735.db2.gz RFRUATQLTPUGER-NSHDSACASA-N 1 0 202.257 1.547 40 30 BDEBRO NC(=[NH2+])NN=Cc1ccc(Cl)c(Cl)c1 ZINC000015924058 181187854 /nfs/dbraw/zinc/18/78/54/181187854.db2.gz QITKCQWRUKVTKJ-PQMHYQBVSA-N 1 0 231.086 1.810 40 30 BDEBRO CC(=O)C1=C(C)NC(=[NH2+])N[C@H]1c1ccccc1 ZINC000006395186 368407829 /nfs/dbraw/zinc/40/78/29/368407829.db2.gz GFBIRFMQOAPZGF-LBPRGKRZSA-N 1 0 229.283 1.718 40 30 BDEBRO O=C(Cc1ccccc1)C[n+]1ccccc1 ZINC000001666379 182043350 /nfs/dbraw/zinc/04/33/50/182043350.db2.gz MGVGKOUZQMRAHK-UHFFFAOYSA-N 1 0 212.272 1.786 40 30 BDEBRO C[N+]1(CC(=O)c2ccccc2)CCOCC1 ZINC000001668338 383918561 /nfs/dbraw/zinc/91/85/61/383918561.db2.gz AVLJTUHGUQUDJI-UHFFFAOYSA-N 1 0 220.292 1.346 40 30 BDEBRO CCN(CC)c1ccc(C=NNC(N)=[NH2+])cc1 ZINC000005422341 384115288 /nfs/dbraw/zinc/11/52/88/384115288.db2.gz USSKVRINIDXTJL-OQLLNIDSSA-N 1 0 233.319 1.140 40 30 in-vitro BDEBRO CC(C)=CC[C@@H](CN=NC(N)=[NH2+])C(C)C ZINC000005963170 384140245 /nfs/dbraw/zinc/14/02/45/384140245.db2.gz NWGPVOFZQVXJPV-UQDQQJHMSA-N 1 0 210.325 1.874 40 30 BDEBRO Cc1cc(N2CCCC2)ncc1/C=N/O ZINC000072223465 385112166 /nfs/dbraw/zinc/11/21/66/385112166.db2.gz FZJKZQCSIRXGNV-MDWZMJQESA-N 1 0 205.261 1.798 40 30 BDEBRO C[C@@H]([NH2+]C[C@@H]1CO1)[C@@H]1COc2ccccc2O1 ZINC000004024054 385130918 /nfs/dbraw/zinc/13/09/18/385130918.db2.gz ASWWZSSOKRTFCQ-BREBYQMCSA-N 1 0 235.283 1.203 40 30 BDEBRO CC(C)(C)NC(=[NH2+])Nc1ccc([N+](=O)[O-])cn1 ZINC000225232717 386178089 /nfs/dbraw/zinc/17/80/89/386178089.db2.gz FUENFXZFDMXUHU-UHFFFAOYSA-N 1 0 237.263 1.515 40 30 BDEBRO C=CCN1C[C@@H]2C[N@@H+](CCC(C)C)C[C@@H]2C1=O ZINC000096244999 166361694 /nfs/dbraw/zinc/36/16/94/166361694.db2.gz JDUCSLVHCKFAGV-STQMWFEESA-N 1 0 236.359 1.609 40 30 BDEBRO C=CCN1C[C@@H]2C[N@@H+]([C@@H](C)CC)C[C@@H]2C1=O ZINC000096245009 166362072 /nfs/dbraw/zinc/36/20/72/166362072.db2.gz HVMCUILSZFLJOO-TUAOUCFPSA-N 1 0 222.332 1.361 40 30 BDEBRO CN(C)C=CC(c1ccccc1)=[N+](C)C ZINC000016162992 172349412 /nfs/dbraw/zinc/34/94/12/172349412.db2.gz ANAATXNQTYEYFW-UHFFFAOYSA-N 1 0 203.309 1.932 40 30 BDEBRO C[NH+](C)CCCN[C@H](CC#N)CCC#N ZINC000031719699 172443980 /nfs/dbraw/zinc/44/39/80/172443980.db2.gz FSQFEECLDARRLK-NSHDSACASA-N 1 0 208.309 1.114 40 30 BDEBRO CNC(=O)c1ccc2c(c1)C[NH2+]CCO2 ZINC000328579707 518571772 /nfs/dbraw/zinc/57/17/72/518571772.db2.gz XFICQELDWBSKMM-UHFFFAOYSA-N 1 0 206.245 1.103 40 30 BDEBRO Cc1ccc(C(=NNC(N)=[NH2+])C2CC2)cc1 ZINC000006522380 178350464 /nfs/dbraw/zinc/35/04/64/178350464.db2.gz WNKQYSBHLXFGPI-PTNGSMBKSA-N 1 0 216.288 1.383 40 30 BDEBRO C/C(=N\C[C@H](C)[NH3+])c1cc2ccccc2oc1=O ZINC000005640168 342767526 /nfs/dbraw/zinc/76/75/26/342767526.db2.gz YEDCDEKZSHYWOY-RKMZRFOKSA-N 1 0 244.294 1.949 40 30 BDEBRO [NH3+]CC#Cc1cnn(Cc2cccc(F)c2)c1 ZINC000585142813 398282455 /nfs/dbraw/zinc/28/24/55/398282455.db2.gz GPPCAMUCUSIAMO-UHFFFAOYSA-N 1 0 229.258 1.381 40 30 BDEBRO C/C(=N\[C@H](C)C[NH3+])c1cc2ccccc2oc1=O ZINC000068601484 191002362 /nfs/dbraw/zinc/00/23/62/191002362.db2.gz WIPQPVVKYRRTJB-PQDUMBNFSA-N 1 0 244.294 1.949 40 30 BDEBRO C=C[C@@H]1CCC[S@+]1CC(=O)OCC ZINC000017128250 187933459 /nfs/dbraw/zinc/93/34/59/187933459.db2.gz CHEHJYGTGGYZQS-NOZJJQNGSA-N 1 0 201.311 1.516 40 30 BDEBRO N#C[C@@H](C(=O)C[n+]1ccccc1)c1ccccc1 ZINC000028114515 181054153 /nfs/dbraw/zinc/05/41/53/181054153.db2.gz KNCJEVMFZORHIJ-CQSZACIVSA-N 1 0 237.282 1.851 40 30 BDEBRO N#Cc1ccc(CN[C@@H]2CCC[NH2+]C2)cc1 ZINC000043327117 181109192 /nfs/dbraw/zinc/10/91/92/181109192.db2.gz UMYBFQAIEMSSQO-CYBMUJFWSA-N 1 0 215.300 1.400 40 30 BDEBRO N/[NH+]=C1\c2ccccc2-c2cccc(N)c21 ZINC000022243271 181185681 /nfs/dbraw/zinc/18/56/81/181185681.db2.gz RXPWQFKMLVAMJE-DTQAZKPQSA-N 1 0 209.252 1.960 40 30 BDEBRO C[N@@H+]1CCC[C@H](C=O)[C@H]1c1cccnc1 ZINC000110754787 369974755 /nfs/dbraw/zinc/97/47/55/369974755.db2.gz KVAYLFGLTIJXOZ-VXGBXAGGSA-N 1 0 204.273 1.663 40 30 BDEBRO CC(=O)N(C)c1ccc(/[NH+]=C/N(C)C)cc1 ZINC000102932315 384736062 /nfs/dbraw/zinc/73/60/62/384736062.db2.gz FPRDVPUSMFJIDA-UKTHLTGXSA-N 1 0 219.288 1.891 40 30 BDEBRO C#CCC(C)(C)OC[C@@H](O)C[NH+]1CCCCC1 ZINC000028295167 386582137 /nfs/dbraw/zinc/58/21/37/386582137.db2.gz GPBKIEXKUNZFBT-ZDUSSCGKSA-N 1 0 239.359 1.652 40 30 BDEBRO C=CCOC[C@H](O)C[NH+](CCC)CCC ZINC000005554921 386811869 /nfs/dbraw/zinc/81/18/69/386811869.db2.gz KHRDQXBVYLANBF-GFCCVEGCSA-N 1 0 215.337 1.672 40 30 BDEBRO COC(=O)C1=C(O)C=C([NH+]2CCCC2)C[C@H]1C ZINC000005369327 387497586 /nfs/dbraw/zinc/49/75/86/387497586.db2.gz LWAWNYQOTFYULG-BXKDBHETSA-N 1 0 237.299 1.364 40 30 BDEBRO Cc1ccc2c(c1)[C@H](CC#N)C(=O)N2CC[NH3+] ZINC000218798848 388391674 /nfs/dbraw/zinc/39/16/74/388391674.db2.gz DYLKUJHKFHVLGJ-JTQLQIEISA-N 1 0 229.283 1.298 40 30 BDEBRO CN(C)c1c(N)cc(C#N)n1C[C@@H]1CCCO1 ZINC000225863475 388848078 /nfs/dbraw/zinc/84/80/78/388848078.db2.gz RDJDHSNUCMCKLW-JTQLQIEISA-N 1 0 234.303 1.187 40 30 BDEBRO CC[NH+]1CCN(c2ccc(C#N)cc2N)CC1 ZINC000022124389 132285223 /nfs/dbraw/zinc/28/52/23/132285223.db2.gz FNLINNYEFXVQTK-UHFFFAOYSA-N 1 0 230.315 1.282 40 30 BDEBRO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)CC#N)C2 ZINC000096071466 166355561 /nfs/dbraw/zinc/35/55/61/166355561.db2.gz RGBJIASSFMSIQD-CQSZACIVSA-N 1 0 247.342 1.543 40 30 BDEBRO C=CC[N@H+]1CC[C@@H]2[C@H]1CCN2c1ncc(F)cn1 ZINC000306138231 166358250 /nfs/dbraw/zinc/35/82/50/166358250.db2.gz RSUKHAWZLPZCOT-VXGBXAGGSA-N 1 0 248.305 1.455 40 30 BDEBRO C=CC[N@H+]1CC[C@H]2[C@H]1CCN2c1ncc(F)cn1 ZINC000306138230 166359017 /nfs/dbraw/zinc/35/90/17/166359017.db2.gz RSUKHAWZLPZCOT-NEPJUHHUSA-N 1 0 248.305 1.455 40 30 BDEBRO CCOC(=O)CCC[n+]1cccc(C#N)c1 ZINC000001592453 170202703 /nfs/dbraw/zinc/20/27/03/170202703.db2.gz RCWKSZSEHDRPEV-UHFFFAOYSA-N 1 0 219.264 1.189 40 30 BDEBRO CCn1c(C)[n+](CC(=O)OC)c2ccccc21 ZINC000000407334 172134233 /nfs/dbraw/zinc/13/42/33/172134233.db2.gz DOARUPMBYUBUKD-UHFFFAOYSA-N 1 0 233.291 1.430 40 30 BDEBRO C=CC[NH2+]Cc1cnc(NC(C)C)nc1 ZINC000062717621 323180057 /nfs/dbraw/zinc/18/00/57/323180057.db2.gz LMACALQJFJBZGQ-UHFFFAOYSA-N 1 0 206.293 1.573 40 30 BDEBRO C=CC[NH2+]C[C@@H](O)COc1cccc(C)c1C ZINC000026919727 518950819 /nfs/dbraw/zinc/95/08/19/518950819.db2.gz BRSQIMHOUSISDQ-CYBMUJFWSA-N 1 0 235.327 1.819 40 30 BDEBRO CC(C)[C@H]([NH3+])C(=O)NCc1ccccc1C#N ZINC000079420346 187263609 /nfs/dbraw/zinc/26/36/09/187263609.db2.gz OOEZKSHVUQGUHI-LBPRGKRZSA-N 1 0 231.299 1.158 40 30 BDEBRO N#CCCn1cc(C2CC[NH2+]CC2)cn1 ZINC000575623526 343876058 /nfs/dbraw/zinc/87/60/58/343876058.db2.gz XBHUGWISGFAJSS-UHFFFAOYSA-N 1 0 204.277 1.264 40 30 BDEBRO [NH3+]CC#Cc1cnn(Cc2ccccc2)c1 ZINC000585143082 344175810 /nfs/dbraw/zinc/17/58/10/344175810.db2.gz ZPHMUBSVOAKMOW-UHFFFAOYSA-N 1 0 211.268 1.242 40 30 BDEBRO Cc1cccc[n+]1CC(=O)c1cccc(O)c1 ZINC000001598301 179234460 /nfs/dbraw/zinc/23/44/60/179234460.db2.gz OWVDMIMMHWIJQF-UHFFFAOYSA-O 1 0 228.271 1.871 40 30 BDEBRO N#Cc1cccc(NC(=O)NC2CC[NH2+]CC2)c1 ZINC000037116583 181140202 /nfs/dbraw/zinc/14/02/02/181140202.db2.gz KNPWYSFEUXZQGG-UHFFFAOYSA-N 1 0 244.298 1.432 40 30 BDEBRO C=CCOC[C@@]12CCCO[C@H]1CC[NH2+]C2 ZINC000306143160 166421186 /nfs/dbraw/zinc/42/11/86/166421186.db2.gz XUWIOPKATHKKNQ-RYUDHWBXSA-N 1 0 211.305 1.348 40 30 BDEBRO N#Cc1ccc[n+](Cc2ccc3c(c2)OCO3)c1 ZINC000001719779 357172061 /nfs/dbraw/zinc/17/20/61/357172061.db2.gz SAMCAKUVNXUETL-UHFFFAOYSA-N 1 0 239.254 1.623 40 30 BDEBRO NC(=[NH2+])NN=Cc1cccc(Cl)c1Cl ZINC000006091676 181322971 /nfs/dbraw/zinc/32/29/71/181322971.db2.gz WLTSTDGGFCQWTK-YIXHJXPBSA-N 1 0 231.086 1.601 40 30 BDEBRO O=C(C[n+]1ccccc1)c1ccc(O)cc1 ZINC000001685110 182032752 /nfs/dbraw/zinc/03/27/52/182032752.db2.gz GJHFFLSKBCWFDN-UHFFFAOYSA-O 1 0 214.244 1.563 40 30 BDEBRO C[NH+](C)C1CCC(NC2=CC(=O)C=CC2=O)CC1 ZINC000001614482 383913427 /nfs/dbraw/zinc/91/34/27/383913427.db2.gz PTWAEIUROSZOSN-UHFFFAOYSA-N 1 0 248.326 1.041 40 30 BDEBRO O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1[NH2+]C[C@H]1CCCO1 ZINC000100964839 384365770 /nfs/dbraw/zinc/36/57/70/384365770.db2.gz SWFAXNZONMKAJP-ZFRWRIROSA-N 1 0 224.304 1.384 40 30 BDEBRO CCCCNC(=[NH2+])Nc1ccc([N+](=O)[O-])cn1 ZINC000225233097 386178388 /nfs/dbraw/zinc/17/83/88/386178388.db2.gz OKFOYUPODFCGAW-UHFFFAOYSA-N 1 0 237.263 1.517 40 30 BDEBRO C#CC[NH2+]CCNc1ccc([N+](=O)[O-])cc1 ZINC000022076799 533179145 /nfs/dbraw/zinc/17/91/45/533179145.db2.gz VKMUIKQHHZIEBW-UHFFFAOYSA-N 1 0 219.244 1.230 40 30 BDEBRO C(=NNC1=[NH+]CCN1)c1c[nH]c2ccccc12 ZINC000005618668 166229929 /nfs/dbraw/zinc/22/99/29/166229929.db2.gz AVIFMZKLLZXFKS-PXNMLYILSA-N 1 0 227.271 1.051 40 30 BDEBRO C=CCN(CC=C)C[C@H]([NH3+])CCSC ZINC000096523877 166334820 /nfs/dbraw/zinc/33/48/20/166334820.db2.gz GLNHGBDCIONCLT-LLVKDONJSA-N 1 0 214.378 1.741 40 30 BDEBRO CCOC(=O)[C@H](c1ccccc1)[N+](C)(C)C ZINC000001686783 170279081 /nfs/dbraw/zinc/27/90/81/170279081.db2.gz JKPWKAGNNCZCFH-LBPRGKRZSA-N 1 0 222.308 1.997 40 30 BDEBRO COC(=O)C[N@+]1(C)CCCC[C@H]1c1cccnc1 ZINC000248164424 262785325 /nfs/dbraw/zinc/78/53/25/262785325.db2.gz YYMXZRNCLKLICR-BBRMVZONSA-N 1 0 249.334 1.926 40 30 BDEBRO C=C(C)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000065743217 187325147 /nfs/dbraw/zinc/32/51/47/187325147.db2.gz KDRNOBUWMVLVFH-UHFFFAOYSA-N 1 0 224.348 1.988 40 30 in-vitro BDEBRO CC[NH+]1CCN([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 ZINC000022861187 136222217 /nfs/dbraw/zinc/22/22/17/136222217.db2.gz AWTAMPPIKIRJJE-OIEOPMSVSA-N 1 0 237.347 1.253 40 30 BDEBRO CC[NH+]1CCN([C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 ZINC000022861189 136222268 /nfs/dbraw/zinc/22/22/68/136222268.db2.gz AWTAMPPIKIRJJE-SRLDTDKHSA-N 1 0 237.347 1.253 40 30 BDEBRO C=CCOc1ccc(C[NH2+]C[C@@H](C)O)cc1 ZINC000008535087 136360374 /nfs/dbraw/zinc/36/03/74/136360374.db2.gz FWTCWOAESKFLFN-LLVKDONJSA-N 1 0 221.300 1.722 40 30 BDEBRO CC(C)N(Cc1ccc(C#N)cc1)C(=O)[C@H](C)[NH3+] ZINC000079420551 187263559 /nfs/dbraw/zinc/26/35/59/187263559.db2.gz VZRJDNZVXGKESO-NSHDSACASA-N 1 0 245.326 1.642 40 30 BDEBRO [NH3+]CC#Cc1cnn(CC2CCCC2)c1 ZINC000585143015 343877782 /nfs/dbraw/zinc/87/77/82/343877782.db2.gz NSKYADMNWXMNJR-UHFFFAOYSA-N 1 0 203.289 1.384 40 30 BDEBRO C#CC[N@@H+](C)Cc1cc(OC)c(OC)c(OC)c1 ZINC000001605430 187364147 /nfs/dbraw/zinc/36/41/47/187364147.db2.gz FXMAOWHLQCZHFM-UHFFFAOYSA-N 1 0 249.310 1.777 40 30 BDEBRO CC(=NNC(N)=[NH2+])c1cccc(C(F)(F)F)c1 ZINC000006753486 346288834 /nfs/dbraw/zinc/28/88/34/346288834.db2.gz SJMKPCZZGNVWTN-SOFYXZRVSA-N 1 0 244.220 1.912 40 30 BDEBRO C#CC[N+](C)(C)CC(=O)c1ccccc1 ZINC000003162864 347536731 /nfs/dbraw/zinc/53/67/31/347536731.db2.gz SYMGIYJAAFJFKS-UHFFFAOYSA-N 1 0 202.277 1.579 40 30 BDEBRO C=CCn1ncc(C[N@@H+]2CCC[C@H](O)C2)c1C ZINC000072397842 188047167 /nfs/dbraw/zinc/04/71/67/188047167.db2.gz CFYDHZIKRDIQKJ-ZDUSSCGKSA-N 1 0 235.331 1.334 40 30 BDEBRO N#Cc1ccc(CN[C@H]2CC[NH2+]C2)cc1 ZINC000079438755 181110248 /nfs/dbraw/zinc/11/02/48/181110248.db2.gz LPBKJDJQTUYLAF-LBPRGKRZSA-N 1 0 201.273 1.010 40 30 BDEBRO N#Cc1ccc(OC[C@@H]2CC[NH2+]C2)cc1 ZINC000038580840 181128680 /nfs/dbraw/zinc/12/86/80/181128680.db2.gz KBYZIJPWQVQKKX-LLVKDONJSA-N 1 0 202.257 1.547 40 30 BDEBRO N#Cc1cccc(OC[C@H]2CCC[NH2+]C2)c1 ZINC000038580808 181142770 /nfs/dbraw/zinc/14/27/70/181142770.db2.gz ZQEWAGKVZXIQRH-LBPRGKRZSA-N 1 0 216.284 1.937 40 30 BDEBRO N#Cc1ccnc(OC[C@@H]2CCCC[NH2+]2)c1 ZINC000051883333 181158402 /nfs/dbraw/zinc/15/84/02/181158402.db2.gz UYUQPRWHZOXWEA-NSHDSACASA-N 1 0 217.272 1.474 40 30 BDEBRO N/C(=N/O)c1cc[n+](Cc2ccccc2)cc1 ZINC000013773633 181179926 /nfs/dbraw/zinc/17/99/26/181179926.db2.gz QUGJMDFDOCOQGG-UHFFFAOYSA-O 1 0 228.275 1.117 40 30 BDEBRO NC(=[NH2+])NN=C(c1ccc(Cl)cc1)C1CC1 ZINC000007996140 181188609 /nfs/dbraw/zinc/18/86/09/181188609.db2.gz SBTASMGULLVIOA-GDNBJRDFSA-N 1 0 236.706 1.937 40 30 in-vitro BDEBRO NC(=[NH2+])NN=Cc1c(O)ccc2ccccc21 ZINC000006112778 181322611 /nfs/dbraw/zinc/32/26/11/181322611.db2.gz DCIDDLVSNSCTHE-CHHVJCJISA-N 1 0 228.255 1.153 40 30 BDEBRO CCCC[NH+](CCCC)C[C@@H](O)C=O ZINC000001688262 383922790 /nfs/dbraw/zinc/92/27/90/383922790.db2.gz NDUZQDZPZZQWHK-LLVKDONJSA-N 1 0 201.310 1.448 40 30 BDEBRO CCCn1c(C#N)cc(N)c1N1CC[NH+](C)CC1 ZINC000225868955 384457182 /nfs/dbraw/zinc/45/71/82/384457182.db2.gz JLQPSDVJGWRPMF-UHFFFAOYSA-N 1 0 247.346 1.104 40 30 BDEBRO C[NH+](C)CCNC=C1C(=O)c2ccccc2C1=O ZINC000101463395 384672327 /nfs/dbraw/zinc/67/23/27/384672327.db2.gz LNSACEWWHQHMDF-UHFFFAOYSA-N 1 0 244.294 1.101 40 30 BDEBRO C=CC[NH2+]Cc1cnc(SCC)nc1 ZINC000062717304 385035547 /nfs/dbraw/zinc/03/55/47/385035547.db2.gz CYPOJXAVAYWAIA-UHFFFAOYSA-N 1 0 209.318 1.864 40 30 BDEBRO CC(C)[NH+]1CCN(c2ccc(/C=N/O)cn2)CC1 ZINC000072225605 385124247 /nfs/dbraw/zinc/12/42/47/385124247.db2.gz OHCXSCXMKKRIKX-XNTDXEJSSA-N 1 0 248.330 1.420 40 30 BDEBRO COC(=O)C1=C(O)C=C([NH+]2CCCC2)C[C@@H]1C ZINC000005375977 387499471 /nfs/dbraw/zinc/49/94/71/387499471.db2.gz LWAWNYQOTFYULG-CABZTGNLSA-N 1 0 237.299 1.364 40 30 BDEBRO Cc1nccn1[C@@H]1CCC[N@H+](C[C@H]2CO2)C1 ZINC000242548480 388399411 /nfs/dbraw/zinc/39/94/11/388399411.db2.gz LMWGTGDTFNJUHL-NEPJUHHUSA-N 1 0 221.304 1.227 40 30 BDEBRO O/N=C(\c1ccccc1)C1CC[NH2+]CC1 ZINC000041124549 388431774 /nfs/dbraw/zinc/43/17/74/388431774.db2.gz OBPYVFNUOYMAHE-WYMLVPIESA-N 1 0 204.273 1.865 40 30 BDEBRO C[C@H]([NH3+])C(=O)N(Cc1ccc(C#N)cc1)C1CC1 ZINC000079420583 388695338 /nfs/dbraw/zinc/69/53/38/388695338.db2.gz ZTMZSKCKQLSZCU-JTQLQIEISA-N 1 0 243.310 1.396 40 30 BDEBRO C=CCN1c2ccc(OCC[NH3+])cc2CCC1=O ZINC000218792656 132290748 /nfs/dbraw/zinc/29/07/48/132290748.db2.gz NKSTXZFVCDSGIJ-UHFFFAOYSA-N 1 0 246.310 1.489 40 30 BDEBRO Cc1nc(N2CC[NH+](C(C)C)CC2)ccc1C#N ZINC000072224744 132396759 /nfs/dbraw/zinc/39/67/59/132396759.db2.gz WWKZRHDSTMICMU-UHFFFAOYSA-N 1 0 244.342 1.792 40 30 BDEBRO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2Cc1cnn(C)c1 ZINC000096055799 166359129 /nfs/dbraw/zinc/35/91/29/166359129.db2.gz HOBGTZSDKOBYRW-UONOGXRCSA-N 1 0 246.358 1.255 40 30 BDEBRO C=CCN1C[C@@H]2C[N@@H+](CC(C)C)C[C@@H]2C1=O ZINC000096244998 166361910 /nfs/dbraw/zinc/36/19/10/166361910.db2.gz TXQAGDSXDXOSEU-RYUDHWBXSA-N 1 0 222.332 1.219 40 30 BDEBRO CCNC(=O)C[n+]1csc2ccccc21 ZINC000005591703 170070519 /nfs/dbraw/zinc/07/05/19/170070519.db2.gz DFPIXIHTKUASDZ-UHFFFAOYSA-O 1 0 221.305 1.325 40 30 BDEBRO CCOC(=O)/C(=C/C=C/[NH+](C)C)C(C)=O ZINC000017949063 170180034 /nfs/dbraw/zinc/18/00/34/170180034.db2.gz YIJHRQWIUWJINF-NBANWCDVSA-N 1 0 211.261 1.140 40 30 BDEBRO CC(=CN=NC(N)=[NH2+])Cc1ccccc1 ZINC000005411929 323047775 /nfs/dbraw/zinc/04/77/75/323047775.db2.gz JWXAGPNSDZBUAD-JIAHQVGESA-N 1 0 202.261 1.349 40 30 BDEBRO CNC(=O)c1sc([C@@H]2CCC[NH2+]C2)nc1C ZINC000328579339 518571739 /nfs/dbraw/zinc/57/17/39/518571739.db2.gz BNJUELRGZXZDEK-MRVPVSSYSA-N 1 0 239.344 1.853 40 30 BDEBRO C=CCOCc1nn(CC2CC2)c2c1C[NH2+]CC2 ZINC000306128513 398200035 /nfs/dbraw/zinc/20/00/35/398200035.db2.gz HCSZTRQLDJGFFK-UHFFFAOYSA-N 1 0 247.342 1.641 40 30 BDEBRO C[NH+]1CCC(=NOC(=O)c2ccccc2)CC1 ZINC000001510571 342702082 /nfs/dbraw/zinc/70/20/82/342702082.db2.gz SLAFBLRBCWVVMI-UHFFFAOYSA-N 1 0 232.283 1.925 40 30 BDEBRO C[NH+]=C(NN=Cc1ccccc1)N(C)C ZINC000008642247 342801424 /nfs/dbraw/zinc/80/14/24/342801424.db2.gz WEIMEXQNWMWSNP-UKTHLTGXSA-N 1 0 204.277 1.158 40 30 BDEBRO CC[NH+]1CCN(c2cc(C)c(C#N)cn2)CC1 ZINC000072223621 259321482 /nfs/dbraw/zinc/32/14/82/259321482.db2.gz IOYCJOYTWANOQG-UHFFFAOYSA-N 1 0 230.315 1.404 40 30 BDEBRO N#C[C@@H]1CC[C@H]([NH2+]C[C@@H](O)C2CCC2)C1 ZINC000331944064 136263306 /nfs/dbraw/zinc/26/33/06/136263306.db2.gz HVGHXPWAJRZZGY-ADEWGFFLSA-N 1 0 208.305 1.429 40 30 BDEBRO COC(=O)C[N+](C)(C)C/C=C\c1ccccc1 ZINC000005008210 346257048 /nfs/dbraw/zinc/25/70/48/346257048.db2.gz CKXIOEMRWCWTAY-YFHOEESVSA-N 1 0 234.319 1.949 40 30 BDEBRO C=CCOc1ccc(C[NH2+]CCN(C)C)cc1 ZINC000020083541 187370769 /nfs/dbraw/zinc/37/07/69/187370769.db2.gz KVHRZHMAEHQFHD-UHFFFAOYSA-N 1 0 234.343 1.903 40 30 BDEBRO N#Cc1cccc(CN2CCC[C@@H]([NH3+])C2)c1 ZINC000034566314 188060511 /nfs/dbraw/zinc/06/05/11/188060511.db2.gz IWDDVYRXVVCAAN-CYBMUJFWSA-N 1 0 215.300 1.481 40 30 BDEBRO CC(=CN=NC(N)=[NH2+])Cc1ccccc1 ZINC000031647653 188181337 /nfs/dbraw/zinc/18/13/37/188181337.db2.gz JWXAGPNSDZBUAD-LKHNBVGISA-N 1 0 202.261 1.559 40 30 BDEBRO C=CCOc1ccc(C[NH2+]CCOC)cc1 ZINC000008469173 188224827 /nfs/dbraw/zinc/22/48/27/188224827.db2.gz UOUAMLWACXOKNW-UHFFFAOYSA-N 1 0 221.300 1.987 40 30 BDEBRO NC(=[NH2+])NN=Cc1ccc(Cl)cc1Cl ZINC000006132420 181323313 /nfs/dbraw/zinc/32/33/13/181323313.db2.gz WDPPSRUIMSQVFX-PQMHYQBVSA-N 1 0 231.086 1.601 40 30 BDEBRO Cc1ccc(C(=O)C[N+]2(C)CCOCC2)cc1 ZINC000001667435 383918447 /nfs/dbraw/zinc/91/84/47/383918447.db2.gz ZUAVGBVSPLGGNX-UHFFFAOYSA-N 1 0 234.319 1.655 40 30 BDEBRO N#CCCCC[N@@H+]1C[C@@H]2[C@H]3CC[C@H](O3)[C@H]2C1 ZINC000074993846 384038906 /nfs/dbraw/zinc/03/89/06/384038906.db2.gz CXKSZLDEFRQWJK-ZDEQEGDKSA-N 1 0 220.316 1.789 40 30 BDEBRO O/N=C1/CCC=CCC[C@H]1N1CCOCC1 ZINC000016136412 384453065 /nfs/dbraw/zinc/45/30/65/384453065.db2.gz BXSRHSKFDYXSCZ-XZDQOPSCSA-N 1 0 224.304 1.648 40 30 BDEBRO C=CC[NH2+]Cc1ccc(OC)c(OC)c1OC ZINC000008473501 386947139 /nfs/dbraw/zinc/94/71/39/386947139.db2.gz PMEBKBZBEDMIEM-UHFFFAOYSA-N 1 0 237.299 1.988 40 30 BDEBRO C=CCOC[C@@H](O)C[NH2+]Cc1ccccc1 ZINC000026896660 387027769 /nfs/dbraw/zinc/02/77/69/387027769.db2.gz ZDKGSCYCZQJQKA-ZDUSSCGKSA-N 1 0 221.300 1.340 40 30 BDEBRO CCCNC(=[NH2+])Nc1ccc([N+](=O)[O-])cc1C#N ZINC000408712687 388644378 /nfs/dbraw/zinc/64/43/78/388644378.db2.gz IEUOBTNTASUEGJ-UHFFFAOYSA-N 1 0 247.258 1.813 40 30 BDEBRO CC(C)N(Cc1ccccc1C#N)C(=O)C[NH3+] ZINC000079420237 388694928 /nfs/dbraw/zinc/69/49/28/388694928.db2.gz FWVVLYQTJZGCAI-UHFFFAOYSA-N 1 0 231.299 1.254 40 30 BDEBRO CC[NH+]1CCN(c2ccc(C#N)c(C)n2)CC1 ZINC000072224666 132396560 /nfs/dbraw/zinc/39/65/60/132396560.db2.gz SAVNRZXMJSPDMB-UHFFFAOYSA-N 1 0 230.315 1.404 40 30 BDEBRO NC1O[C@H](c2ccccc2F)C(=O)C1=O ZINC000103606071 398066465 /nfs/dbraw/zinc/06/64/65/398066465.db2.gz RJHORQBBYJLXJW-SECBINFHSA-N 1 0 209.176 1.152 40 30 BDEBRO C=CC[NH2+]Cc1cnc(N2CCCC2)nc1 ZINC000062717806 398057590 /nfs/dbraw/zinc/05/75/90/398057590.db2.gz LAAVVYPLDWYGQB-UHFFFAOYSA-N 1 0 218.304 1.352 40 30 BDEBRO N#Cc1cc(F)c(N2CC[NH2+]CC2)cc1Cl ZINC000000789357 398099333 /nfs/dbraw/zinc/09/93/33/398099333.db2.gz CAIIXUNQAOJWCW-UHFFFAOYSA-N 1 0 239.681 1.760 40 30 BDEBRO C#CCC1(N(CCO)Cc2ccccc2)COC1 ZINC000306145945 166118722 /nfs/dbraw/zinc/11/87/22/166118722.db2.gz WVOCMNATBXAZGT-UHFFFAOYSA-N 1 0 245.322 1.273 40 30 BDEBRO C=CCC[C@@H](O)C[N@H+]1CCC[C@H]([C@@H](C)O)C1 ZINC000089933149 166298309 /nfs/dbraw/zinc/29/83/09/166298309.db2.gz JZDDUWCUHABRTD-FRRDWIJNSA-N 1 0 227.348 1.406 40 30 BDEBRO CCOC(=O)[C@]1(C)O[C@@]12C[C@H](C)[N@H+](C)C[C@@H]2C ZINC000005253534 170286120 /nfs/dbraw/zinc/28/61/20/170286120.db2.gz NUSPFIPXZQKSOH-XRRVDJEJSA-N 1 0 241.331 1.437 40 30 BDEBRO C[C@H]1C[NH2+]CCN1Cc1cccc(C#N)c1 ZINC000054374146 177285047 /nfs/dbraw/zinc/28/50/47/177285047.db2.gz VGNQYMLBACSKAZ-NSHDSACASA-N 1 0 215.300 1.352 40 30 BDEBRO CC[NH+]1CCN(c2ccc(/C=N/O)c(C)n2)CC1 ZINC000072224663 259321736 /nfs/dbraw/zinc/32/17/36/259321736.db2.gz RCTMRZNMOATUPS-GXDHUFHOSA-N 1 0 248.330 1.340 40 30 BDEBRO COc1cccc([C@@H]2C[NH2+]C[C@@H]2C#N)c1 ZINC000259828733 343139514 /nfs/dbraw/zinc/13/95/14/343139514.db2.gz JSEJIBRRSDDEGN-JQWIXIFHSA-N 1 0 202.257 1.522 40 30 BDEBRO C[C@@](O)(C#CC[NH+]1CCCCC1)C1CC1 ZINC000000139697 345261276 /nfs/dbraw/zinc/26/12/76/345261276.db2.gz ZNWJLKMETLCBEK-CYBMUJFWSA-N 1 0 207.317 1.637 40 30 BDEBRO Cc1cccc2cc(C#N)c(NCC[NH3+])nc12 ZINC000035316194 179225543 /nfs/dbraw/zinc/22/55/43/179225543.db2.gz HPTNXYAPBOTVGS-UHFFFAOYSA-N 1 0 226.283 1.786 40 30 BDEBRO N#Cc1ccccc1C(=O)NC1CC[NH2+]CC1 ZINC000067801101 187441749 /nfs/dbraw/zinc/44/17/49/187441749.db2.gz KWGSHHSLADHGKZ-UHFFFAOYSA-N 1 0 229.283 1.040 40 30 BDEBRO N#Cc1ccc(C[N@H+]2CCC[C@H](CO)C2)cc1 ZINC000015260710 181103098 /nfs/dbraw/zinc/10/30/98/181103098.db2.gz HZSLDZRQZSKBKA-AWEZNQCLSA-N 1 0 230.311 1.763 40 30 BDEBRO N#Cc1cccc[n+]1Cc1ccc2c(c1)OCO2 ZINC000001578097 181144297 /nfs/dbraw/zinc/14/42/97/181144297.db2.gz RERXUKINEKHDGD-UHFFFAOYSA-N 1 0 239.254 1.623 40 30 BDEBRO N#Cc1ccccc1CN1CCCC[C@@H]1C[NH3+] ZINC000044557085 181145582 /nfs/dbraw/zinc/14/55/82/181145582.db2.gz URFCSHSDONQURY-CQSZACIVSA-N 1 0 229.327 1.871 40 30 BDEBRO N/C(=N\O)c1ccc(C[NH+]2CCCC2)cc1 ZINC000021963014 181181512 /nfs/dbraw/zinc/18/15/12/181181512.db2.gz MNLSSNXSGJJRCZ-UHFFFAOYSA-N 1 0 219.288 1.377 40 30 BDEBRO [NH2+]=C(CS)NCCc1nc2ccccc2[nH]1 ZINC000005007991 181184990 /nfs/dbraw/zinc/18/49/90/181184990.db2.gz UVYKUERWOQLYQX-UHFFFAOYSA-N 1 0 234.328 1.602 40 30 BDEBRO CNC(NCCO[C@H]1CCCC[C@H]1C)=[NH+]C ZINC000195522483 361697776 /nfs/dbraw/zinc/69/77/76/361697776.db2.gz KQPLZTOZDQSGTD-MNOVXSKESA-N 1 0 227.352 1.377 40 30 BDEBRO CCC(Cc1ccc(O)cc1)N=NC(N)=[NH2+] ZINC000004775282 384080623 /nfs/dbraw/zinc/08/06/23/384080623.db2.gz ITHCATXTPWFERY-NTEUORMPSA-N 1 0 220.276 1.184 40 30 BDEBRO CN(/N=C/C=C/c1ccccc1)C(N)=[NH2+] ZINC000408722987 384194176 /nfs/dbraw/zinc/19/41/76/384194176.db2.gz KIPZDZZWCURESZ-KBEUXKDCSA-N 1 0 202.261 1.511 40 30 BDEBRO N#C[C@@H]1C2(CCCCC2)[C@]1(C#N)C(N)=[NH2+] ZINC000036556673 385426719 /nfs/dbraw/zinc/42/67/19/385426719.db2.gz LFZGCAWKCKJDNI-KCJUWKMLSA-N 1 0 202.261 1.536 40 30 BDEBRO C=CCOC[C@]12CCCO[C@H]1CC[NH2+]C2 ZINC000306143159 387068843 /nfs/dbraw/zinc/06/88/43/387068843.db2.gz XUWIOPKATHKKNQ-NWDGAFQWSA-N 1 0 211.305 1.348 40 30 BDEBRO C=CCOC(=O)[C@H](N)[C@@H](C)OC(C)(C)C ZINC000196262513 388622328 /nfs/dbraw/zinc/62/23/28/388622328.db2.gz SDTMVIKHZLMJBS-RKDXNWHRSA-N 1 0 215.293 1.247 40 30 BDEBRO CC(C)N(CC[NH3+])Cc1cccc(C#N)c1 ZINC000079420710 388694636 /nfs/dbraw/zinc/69/46/36/388694636.db2.gz WKBIJVCKDJTXGS-UHFFFAOYSA-N 1 0 217.316 1.727 40 30 BDEBRO CCN(CC[NH3+])Cc1ccccc1C#N ZINC000079420158 388694669 /nfs/dbraw/zinc/69/46/69/388694669.db2.gz JHYIJHAZSXCVON-UHFFFAOYSA-N 1 0 203.289 1.339 40 30 BDEBRO C=CC[N@H+]1CCC2(CN(c3ccc(C)nn3)C2)C1 ZINC000096070817 166352810 /nfs/dbraw/zinc/35/28/10/166352810.db2.gz SYCGIVIAZJUHIC-UHFFFAOYSA-N 1 0 244.342 1.483 40 30 BDEBRO C=CC[N@H+]1CC[C@H]2[C@@H]1CCN2c1ncc(F)cn1 ZINC000096184332 166359688 /nfs/dbraw/zinc/35/96/88/166359688.db2.gz RSUKHAWZLPZCOT-RYUDHWBXSA-N 1 0 248.305 1.455 40 30 BDEBRO CCNC(=[NH2+])NC(=N)C(Cl)(Cl)Cl ZINC000005734104 167862583 /nfs/dbraw/zinc/86/25/83/167862583.db2.gz NMTRNSHTBVNMBL-UHFFFAOYSA-N 1 0 231.514 1.048 40 30 BDEBRO CN(C)/C=C(\Br)C=[N+](C)C ZINC000019872621 172350125 /nfs/dbraw/zinc/35/01/25/172350125.db2.gz JHBXCYFIVGIZRY-UHFFFAOYSA-N 1 0 206.107 1.127 40 30 BDEBRO CN(C)C(=[NH2+])Nc1ncnc2ccccc21 ZINC000006371812 172349434 /nfs/dbraw/zinc/34/94/34/172349434.db2.gz JMMWYYWURSMBFU-UHFFFAOYSA-N 1 0 215.260 1.138 40 30 BDEBRO N/[NH+]=C1\CCN2CCCc3cccc1c32 ZINC000012410421 526816395 /nfs/dbraw/zinc/81/63/95/526816395.db2.gz KBICULATNIVVAS-SDNWHVSQSA-N 1 0 201.273 1.506 40 30 BDEBRO CCOc1cccc([C@H]2C[NH2+]C[C@@H]2C#N)c1 ZINC000409422673 642334023 /nfs/dbraw/zinc/33/40/23/642334023.db2.gz JJBVKTIHCIBIBX-WCQYABFASA-N 1 0 216.284 1.912 40 30 BDEBRO CCOc1ccc([C@H]2C[NH2+]C[C@@H]2C#N)cc1 ZINC000409422274 343813261 /nfs/dbraw/zinc/81/32/61/343813261.db2.gz DMLKHJRPBMCSBK-WCQYABFASA-N 1 0 216.284 1.912 40 30 BDEBRO C#CCCn1cc(C2CC[NH2+]CC2)cn1 ZINC000585142824 343877293 /nfs/dbraw/zinc/87/72/93/343877293.db2.gz CMEZWIKTVNVJAU-UHFFFAOYSA-N 1 0 203.289 1.373 40 30 BDEBRO [NH3+]CC#Cc1cnn(Cc2ccc(F)cc2)c1 ZINC000585142738 344175831 /nfs/dbraw/zinc/17/58/31/344175831.db2.gz CSYXGNVMVPCOEL-UHFFFAOYSA-N 1 0 229.258 1.381 40 30 BDEBRO Cc1[nH]c2ccccc2c1C=NNC(N)=[NH2+] ZINC000007852747 346294428 /nfs/dbraw/zinc/29/44/28/346294428.db2.gz DWGCHCWQUSGQRM-MKMNVTDBSA-N 1 0 215.260 1.293 40 30 BDEBRO C/C(=[NH+]\N1CCOCC1)c1cccc(N)c1 ZINC000014810525 187415966 /nfs/dbraw/zinc/41/59/66/187415966.db2.gz RXONAHLROKOUIM-GXDHUFHOSA-N 1 0 219.288 1.325 40 30 BDEBRO CC[NH+](CC)CC#C[C@H](C)OC[C@H](C)O ZINC000003040289 188106172 /nfs/dbraw/zinc/10/61/72/188106172.db2.gz AKZXGHFAFMEPSO-RYUDHWBXSA-N 1 0 213.321 1.118 40 30 BDEBRO N#C[C@]1(CO)CCN(Cc2ccccc2)C1 ZINC000091305016 188144426 /nfs/dbraw/zinc/14/44/26/188144426.db2.gz QRYMNVQUHVGPCK-CYBMUJFWSA-N 1 0 216.284 1.395 40 30 BDEBRO C/C(=[NH+]/N1CCOCC1)c1cccc(N)c1 ZINC000060027282 188184285 /nfs/dbraw/zinc/18/42/85/188184285.db2.gz RXONAHLROKOUIM-UVTDQMKNSA-N 1 0 219.288 1.325 40 30 BDEBRO N#Cc1ccc(C[NH2+][C@H]2CC[C@H](O)CC2)cc1 ZINC000100173882 188223418 /nfs/dbraw/zinc/22/34/18/188223418.db2.gz HSEHAYCOUMYVKC-OKILXGFUSA-N 1 0 230.311 1.951 40 30 BDEBRO C=CC[N+]1(CC=C)C[C@@H](C)[C@H](O)C[C@H]1C ZINC000004837172 188225547 /nfs/dbraw/zinc/22/55/47/188225547.db2.gz HXYOEAIXJQKOJY-JHJVBQTASA-N 1 0 210.341 1.964 40 30 BDEBRO N#CC[n+]1cc(-c2ccccc2)n2c1CCC2 ZINC000000536961 181052044 /nfs/dbraw/zinc/05/20/44/181052044.db2.gz JGXPPPUHXZSLOO-UHFFFAOYSA-N 1 0 224.287 1.912 40 30 BDEBRO N#Cc1ccc(-c2n[nH]c3c2C[NH2+]CC3)cc1 ZINC000013565475 181095772 /nfs/dbraw/zinc/09/57/72/181095772.db2.gz KYGPNBGNKWCQKK-UHFFFAOYSA-N 1 0 224.267 1.594 40 30 BDEBRO N/[NH+]=C1\c2ccc(N)cc2-c2ccc(N)cc21 ZINC000008627713 181185646 /nfs/dbraw/zinc/18/56/46/181185646.db2.gz RAKUGONLHQAHRC-GHRIWEEISA-N 1 0 224.267 1.543 40 30 BDEBRO NC(=O)ON=C1CC[NH+](Cc2ccccc2)CC1 ZINC000005954560 181264013 /nfs/dbraw/zinc/26/40/13/181264013.db2.gz OTTJCLRRNYGLSC-UHFFFAOYSA-N 1 0 247.298 1.734 40 30 BDEBRO C=CCN1C(=O)CC[C@]12CCC[NH2+]CC2 ZINC000306141759 134160531 /nfs/dbraw/zinc/16/05/31/134160531.db2.gz WFPVRGJGHPXAEM-LBPRGKRZSA-N 1 0 208.305 1.307 40 30 BDEBRO NC(=[NH2+])NN=Cc1cccc2ccccc12 ZINC000016010441 181323145 /nfs/dbraw/zinc/32/31/45/181323145.db2.gz NVHWNXLYJMDMAD-OVCLIPMQSA-N 1 0 212.256 1.447 40 30 BDEBRO CCCC[NH+](CCCC)C[C@H](O)C=O ZINC000005973418 168807669 /nfs/dbraw/zinc/80/76/69/168807669.db2.gz NDUZQDZPZZQWHK-NSHDSACASA-N 1 0 201.310 1.448 40 30 BDEBRO [NH3+][C@]12CCC[C@H](C1)C1=C(CCCC1=O)O2 ZINC000068564683 383997837 /nfs/dbraw/zinc/99/78/37/383997837.db2.gz RZAXOKMXMXHLMZ-PELKAZGASA-N 1 0 207.273 1.869 40 30 BDEBRO CC(=O)C1=C(C)NC(=[NH2+])N[C@@H]1c1ccco1 ZINC000408732821 384207890 /nfs/dbraw/zinc/20/78/90/384207890.db2.gz ZQLXQQDSVJULIU-SNVBAGLBSA-N 1 0 219.244 1.311 40 30 BDEBRO O/N=C1\[C@@H]2CC[C@@H](C2)[C@@H]1[NH+]1CCC(O)CC1 ZINC000100986944 384360385 /nfs/dbraw/zinc/36/03/85/384360385.db2.gz OTIGUBJASOPQBM-JLYFQZOKSA-N 1 0 224.304 1.072 40 30 BDEBRO C=C[C@H]1CCC[S@+]1CC(=O)OCC ZINC000017128247 384480969 /nfs/dbraw/zinc/48/09/69/384480969.db2.gz CHEHJYGTGGYZQS-TVQRCGJNSA-N 1 0 201.311 1.516 40 30 BDEBRO C[N+](C)(C)c1ccc(/C(C#N)=N/[O-])cc1 ZINC000104165740 384806121 /nfs/dbraw/zinc/80/61/21/384806121.db2.gz VIOVZYCFVUICLE-ACCUITESSA-O 1 0 204.253 1.585 40 30 BDEBRO Clc1ccc(C#CC2CC[NH2+]CC2)nn1 ZINC000096509831 385246681 /nfs/dbraw/zinc/24/66/81/385246681.db2.gz JWCDQEBNFRBMQI-UHFFFAOYSA-N 1 0 221.691 1.481 40 30 BDEBRO C=CCOC[C@H]1CCC[C@@]12C[NH2+]CCO2 ZINC000306143355 385992141 /nfs/dbraw/zinc/99/21/41/385992141.db2.gz XZZPFMIDLBAUOW-VXGBXAGGSA-N 1 0 211.305 1.348 40 30 BDEBRO CCNC(=[NH2+])Nc1nc(C)c2ccccc2n1 ZINC000059383119 386479174 /nfs/dbraw/zinc/47/91/74/386479174.db2.gz AMJXRKXTNOXYDX-UHFFFAOYSA-N 1 0 229.287 1.494 40 30 BDEBRO COc1c(N)cc(C#N)cc1C[NH+](C)C ZINC000225723045 388842959 /nfs/dbraw/zinc/84/29/59/388842959.db2.gz XRIIPXXCDLWEBI-UHFFFAOYSA-N 1 0 205.261 1.211 40 30 BDEBRO CNc1ccc(N2CC[NH+](C)CC2)c(C#N)c1 ZINC000226280100 132291542 /nfs/dbraw/zinc/29/15/42/132291542.db2.gz JFRLKVCKGXJHFO-UHFFFAOYSA-N 1 0 230.315 1.352 40 30 BDEBRO C=CC[NH2+][C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000095628567 518959568 /nfs/dbraw/zinc/95/95/68/518959568.db2.gz BASDAUCXSBFIQQ-SNVBAGLBSA-N 1 0 226.320 1.771 40 30 BDEBRO O=C(NC1CC1)c1ccc2c(c1)C[NH2+]CCO2 ZINC000328579734 527585428 /nfs/dbraw/zinc/58/54/28/527585428.db2.gz YXBUSNWRZSABQB-UHFFFAOYSA-N 1 0 232.283 1.636 40 30 BDEBRO COC(=O)C[N+](C)(C)Cc1ccccc1 ZINC000001571728 342703761 /nfs/dbraw/zinc/70/37/61/342703761.db2.gz GELLYGSLYWRCPS-UHFFFAOYSA-N 1 0 208.281 1.436 40 30 BDEBRO CCCCOc1ccc(C=NNC(N)=[NH2+])cc1 ZINC000033961295 343263323 /nfs/dbraw/zinc/26/33/23/343263323.db2.gz GTSCWDQIZUNUMA-OQLLNIDSSA-N 1 0 234.303 1.473 40 30 BDEBRO [NH3+]Cc1ccnc(C#Cc2ccccc2)c1 ZINC000585144905 343879950 /nfs/dbraw/zinc/87/99/50/343879950.db2.gz MSXGVQGQGJGMKH-UHFFFAOYSA-N 1 0 208.264 1.940 40 30 BDEBRO [NH3+]CC#Cc1cccc(C(F)(F)F)n1 ZINC000585144806 343880033 /nfs/dbraw/zinc/88/00/33/343880033.db2.gz GUERKCMPJNDFMZ-UHFFFAOYSA-N 1 0 200.163 1.411 40 30 BDEBRO Nc1cc[n+](CC(=O)Nc2ccccc2)cc1 ZINC000004129526 346243370 /nfs/dbraw/zinc/24/33/70/346243370.db2.gz SPUXGGFZWQIQDR-UHFFFAOYSA-O 1 0 228.275 1.195 40 30 BDEBRO COC(=O)C[N+](C)(C)CC#Cc1ccccc1 ZINC000005008234 346257540 /nfs/dbraw/zinc/25/75/40/346257540.db2.gz ZEGYSLGRAHLYLP-UHFFFAOYSA-N 1 0 232.303 1.288 40 30 BDEBRO CC(=NNC(N)=[NH2+])c1ccc(Cl)cc1 ZINC000017325054 188107490 /nfs/dbraw/zinc/10/74/90/188107490.db2.gz NBHBAGUAKHKQAS-MLPAPPSSSA-N 1 0 210.668 1.547 40 30 BDEBRO CC(C)[C@H]([NH3+])C(=O)N(C)Cc1ccccc1C#N ZINC000079420357 188117790 /nfs/dbraw/zinc/11/77/90/188117790.db2.gz FDENOZJENAHVCE-ZDUSSCGKSA-N 1 0 245.326 1.500 40 30 BDEBRO C[N@@H+]1CCC[C@@H](C=O)[C@@H]1c1cccnc1 ZINC000096515815 188147650 /nfs/dbraw/zinc/14/76/50/188147650.db2.gz KVAYLFGLTIJXOZ-RYUDHWBXSA-N 1 0 204.273 1.663 40 30 BDEBRO N#CCN1CCC12CC[NH+](Cc1ccco1)CC2 ZINC000096077980 181041265 /nfs/dbraw/zinc/04/12/65/181041265.db2.gz SKBUEHNKNPNRLB-UHFFFAOYSA-N 1 0 245.326 1.843 40 30 BDEBRO C/C(=N\C[C@@H](C)[NH3+])c1cc2ccccc2oc1=O ZINC000005640290 384123664 /nfs/dbraw/zinc/12/36/64/384123664.db2.gz YEDCDEKZSHYWOY-PQDUMBNFSA-N 1 0 244.294 1.949 40 30 BDEBRO C=CC[NH2+]Cc1ccc(OC)cc1OC ZINC000008473064 384202421 /nfs/dbraw/zinc/20/24/21/384202421.db2.gz GFLKUBJAIXJLMS-UHFFFAOYSA-N 1 0 207.273 1.979 40 30 BDEBRO C(OC[C@H]1CCC[N@@H+]2CCCC[C@@H]12)[C@@H]1CO1 ZINC000095095880 385149393 /nfs/dbraw/zinc/14/93/93/385149393.db2.gz VGHVJYWAZOHUPH-UPJWGTAASA-N 1 0 225.332 1.666 40 30 BDEBRO CCc1ccc2c(C)nc(NC(N)=[NH2+])nc2c1 ZINC000016971165 386587496 /nfs/dbraw/zinc/58/74/96/386587496.db2.gz BQGDCAZJDWUBGE-UHFFFAOYSA-N 1 0 229.287 1.406 40 30 BDEBRO c1ccc(C[N@H+]2CC[C@@H](OC[C@H]3CO3)C2)cc1 ZINC000242677105 388400849 /nfs/dbraw/zinc/40/08/49/388400849.db2.gz SYSOBSUBLWSICT-KGLIPLIRSA-N 1 0 233.311 1.676 40 30 BDEBRO Cc1nc(N2CC[NH+](C)CC2)ccc1C#N ZINC000072224640 132396204 /nfs/dbraw/zinc/39/62/04/132396204.db2.gz SFEVCNGNOGSCML-UHFFFAOYSA-N 1 0 216.288 1.014 40 30 BDEBRO C=CCN(CC=C)C[C@@H]([NH3+])CCSC ZINC000096523876 166335309 /nfs/dbraw/zinc/33/53/09/166335309.db2.gz GLNHGBDCIONCLT-NSHDSACASA-N 1 0 214.378 1.741 40 30 BDEBRO C[C@@H]1C[NH2+]CCN1Cc1ccc(C#N)cc1 ZINC000054373120 176327261 /nfs/dbraw/zinc/32/72/61/176327261.db2.gz FKLWAIWYJLAOMV-LLVKDONJSA-N 1 0 215.300 1.352 40 30 BDEBRO Cc1ccc(C(=NNC(N)=[NH2+])C2CC2)c(C)c1 ZINC000006522291 178350796 /nfs/dbraw/zinc/35/07/96/178350796.db2.gz KOIGDSKUBYIUIG-FOWTUZBSSA-N 1 0 230.315 1.691 40 30 BDEBRO CCN(CC)C(=O)C[N+](C)(CC)CC ZINC000005452802 342764294 /nfs/dbraw/zinc/76/42/94/342764294.db2.gz RHAMJBBMEMDZIV-UHFFFAOYSA-N 1 0 201.334 1.341 40 30 BDEBRO [NH3+]Cc1cccc(C#CCn2ccnc2)c1 ZINC000585145224 344179928 /nfs/dbraw/zinc/17/99/28/344179928.db2.gz ILDPRNWYEXPPSV-UHFFFAOYSA-N 1 0 211.268 1.394 40 30 BDEBRO C=C[C@](C)(C#CC[NH+]1CCCC1)OC(C)=O ZINC000005632098 191123248 /nfs/dbraw/zinc/12/32/48/191123248.db2.gz QSIKXVKAWPDWOA-CYBMUJFWSA-N 1 0 221.300 1.593 40 30 BDEBRO CC(C)N(CC[NH3+])Cc1ccc(C#N)cc1 ZINC000079420454 188118540 /nfs/dbraw/zinc/11/85/40/188118540.db2.gz XOQYWGNDUKIRBE-UHFFFAOYSA-N 1 0 217.316 1.727 40 30 BDEBRO CC(C)(C#N)[N+](=O)Cc1cccc([N+](=O)[O-])c1 ZINC000100073137 188149843 /nfs/dbraw/zinc/14/98/43/188149843.db2.gz HVBVLCXTAMNUEB-NTUHNPAUSA-N 1 0 233.227 1.826 40 30 BDEBRO N#Cc1ccccc1CNC[C@H]1CCCC[NH2+]1 ZINC000072203906 181145179 /nfs/dbraw/zinc/14/51/79/181145179.db2.gz QLDXYPSMYVVMFQ-CQSZACIVSA-N 1 0 229.327 1.790 40 30 BDEBRO N#Cc1ccccc1CN1CCC[C@H]([NH3+])C1 ZINC000041028809 181145461 /nfs/dbraw/zinc/14/54/61/181145461.db2.gz UMPGXWIAFSBUSD-ZDUSSCGKSA-N 1 0 215.300 1.481 40 30 BDEBRO C[n+]1cccc(/C(=N\O)c2ccccc2)c1 ZINC000000439991 191900393 /nfs/dbraw/zinc/90/03/93/191900393.db2.gz NZNHLIPAQFDTIM-YPKPFQOOSA-O 1 0 213.260 1.738 40 30 BDEBRO NC(=[NH2+])Nc1nc2cc(Cl)ccc2s1 ZINC000084670636 181324872 /nfs/dbraw/zinc/32/48/72/181324872.db2.gz ZGDAQPGELKQGGY-UHFFFAOYSA-N 1 0 226.692 1.855 40 30 BDEBRO CC(=NNC(N)=[NH2+])c1ccc(Cl)cc1 ZINC000004758764 384079432 /nfs/dbraw/zinc/07/94/32/384079432.db2.gz NBHBAGUAKHKQAS-AWNIVKPZSA-N 1 0 210.668 1.547 40 30 BDEBRO CC(=CN=NC(N)=[NH2+])Cc1ccccc1 ZINC000005823382 384131733 /nfs/dbraw/zinc/13/17/33/384131733.db2.gz JWXAGPNSDZBUAD-AITIXOJYSA-N 1 0 202.261 1.349 40 30 BDEBRO CN(Cc1ccccc1C#N)[C@@H]1CCC[NH2+]C1 ZINC000085332567 385141431 /nfs/dbraw/zinc/14/14/31/385141431.db2.gz QPPZEYZCRVFEDU-CQSZACIVSA-N 1 0 229.327 1.742 40 30 BDEBRO C=CCOc1c(OC)cc(CC[NH3+])cc1OC ZINC000037627677 385186346 /nfs/dbraw/zinc/18/63/46/385186346.db2.gz JNUAYHHGCXYBHX-UHFFFAOYSA-N 1 0 237.299 1.770 40 30 in-vitro BDEBRO C=CCOC[C@@H]1[NH2+]CCc2ncn(C(C)C)c21 ZINC000096260297 386598130 /nfs/dbraw/zinc/59/81/30/386598130.db2.gz GECAURAEMJTDBZ-LBPRGKRZSA-N 1 0 235.331 1.853 40 30 BDEBRO C[NH+](C)CCNC1=CC(=O)c2ccccc2C1=O ZINC000104181979 388575837 /nfs/dbraw/zinc/57/58/37/388575837.db2.gz NRKYSKUTWDRTHI-UHFFFAOYSA-N 1 0 244.294 1.101 40 30 BDEBRO CC(C)[C@H]([NH3+])C(=O)NCc1ccc(C#N)cc1 ZINC000037748541 388616397 /nfs/dbraw/zinc/61/63/97/388616397.db2.gz PASVUJYPEJKHGH-LBPRGKRZSA-N 1 0 231.299 1.158 40 30 BDEBRO CCN(CC)C(=O)[C@@H]1CCCC[N@@H+]1C[C@H]1CO1 ZINC000252487134 388653381 /nfs/dbraw/zinc/65/33/81/388653381.db2.gz SESQQHGOEZIHFX-RYUDHWBXSA-N 1 0 240.347 1.108 40 30 BDEBRO CCN(CC)C(=O)[C@H]1CCCC[N@@H+]1C[C@H]1CO1 ZINC000252487133 388653487 /nfs/dbraw/zinc/65/34/87/388653487.db2.gz SESQQHGOEZIHFX-NWDGAFQWSA-N 1 0 240.347 1.108 40 30 BDEBRO CC[C@@H](C)n1c(C#N)cc(N)c1N(C)C ZINC000225863382 388848380 /nfs/dbraw/zinc/84/83/80/388848380.db2.gz JCNXMWLSJZIISJ-MRVPVSSYSA-N 1 0 206.293 1.979 40 30 BDEBRO COC(=O)C[N@@+]1(C)CCCC[C@H]1c1cccnc1 ZINC000248164431 397862618 /nfs/dbraw/zinc/86/26/18/397862618.db2.gz YYMXZRNCLKLICR-XJKSGUPXSA-N 1 0 249.334 1.926 40 30 BDEBRO N#C[C@@H]1C2(CCCCC2)[C@@]1(C#N)C(N)=[NH2+] ZINC000138835886 397941436 /nfs/dbraw/zinc/94/14/36/397941436.db2.gz LFZGCAWKCKJDNI-LDYMZIIASA-N 1 0 202.261 1.536 40 30 BDEBRO C=CCN1C(=O)C[C@H]2[C@@H]1CC[N@@H+]2Cc1ccco1 ZINC000096245849 166351097 /nfs/dbraw/zinc/35/10/97/166351097.db2.gz WGCMFQXHOACCJP-STQMWFEESA-N 1 0 246.310 1.641 40 30 BDEBRO C[C@@H]1C[NH2+]CCN1Cc1cccc(C#N)c1 ZINC000054374144 176327950 /nfs/dbraw/zinc/32/79/50/176327950.db2.gz VGNQYMLBACSKAZ-LLVKDONJSA-N 1 0 215.300 1.352 40 30 BDEBRO N#Cc1cccc(CN2CC[C@H]([NH3+])C2)c1 ZINC000038538868 534807388 /nfs/dbraw/zinc/80/73/88/534807388.db2.gz AGTKIPKNPXUWBO-LBPRGKRZSA-N 1 0 201.273 1.091 40 30 BDEBRO Nc1ccccc1C(=O)C[n+]1ccccc1 ZINC000004235287 342745105 /nfs/dbraw/zinc/74/51/05/342745105.db2.gz SIASURFFLMZMOT-UHFFFAOYSA-O 1 0 213.260 1.439 40 30 BDEBRO N#C[C@@H]1CC[C@H]([NH2+]C[C@H](O)C2CCC2)C1 ZINC000331944067 136263268 /nfs/dbraw/zinc/26/32/68/136263268.db2.gz HVGHXPWAJRZZGY-USWWRNFRSA-N 1 0 208.305 1.429 40 30 BDEBRO CN(C)c1ccc([C@@H]2C[NH2+]C[C@@H]2C#N)cc1 ZINC000259802732 343138688 /nfs/dbraw/zinc/13/86/88/343138688.db2.gz NTSHXXPKQIWHED-AAEUAGOBSA-N 1 0 215.300 1.579 40 30 BDEBRO COc1ccc([C@@H]2C[NH2+]C[C@@H]2C#N)cc1 ZINC000260030102 343142999 /nfs/dbraw/zinc/14/29/99/343142999.db2.gz ZCTPTWWEYPDCGE-JQWIXIFHSA-N 1 0 202.257 1.522 40 30 BDEBRO CCOc1ccccc1[C@@H]1C[NH2+]C[C@@H]1C#N ZINC000409423627 343815955 /nfs/dbraw/zinc/81/59/55/343815955.db2.gz TVGIFDQNFQPSEW-CMPLNLGQSA-N 1 0 216.284 1.912 40 30 BDEBRO C[C@@H]([NH2+]C[C@@H]1CO1)[C@H]1COc2ccccc2O1 ZINC000004024058 346239974 /nfs/dbraw/zinc/23/99/74/346239974.db2.gz ASWWZSSOKRTFCQ-GIPNMCIBSA-N 1 0 235.283 1.203 40 30 BDEBRO C#CC[NH2+]CCc1ccc(OC)c(OC)c1 ZINC000007538679 346661569 /nfs/dbraw/zinc/66/15/69/346661569.db2.gz STAVRRZWMZDZFD-UHFFFAOYSA-N 1 0 219.284 1.469 40 30 BDEBRO CC(C)[C@H]([NH3+])C(=O)N(C)Cc1ccc(C#N)cc1 ZINC000037808393 188115147 /nfs/dbraw/zinc/11/51/47/188115147.db2.gz MTFFHJLODWMAKB-ZDUSSCGKSA-N 1 0 245.326 1.500 40 30 BDEBRO N#Cc1ccc(C(=O)N2CCC([NH3+])CC2)cc1 ZINC000036753364 181097625 /nfs/dbraw/zinc/09/76/25/181097625.db2.gz GBAHIFUGUUFEPY-UHFFFAOYSA-N 1 0 229.283 1.122 40 30 BDEBRO N#Cc1ccc(CN2CC[N@@H+]3CCC[C@H]3C2)cc1 ZINC000245318989 181103251 /nfs/dbraw/zinc/10/32/51/181103251.db2.gz YRMLYZYGBMZMGW-HNNXBMFYSA-N 1 0 241.338 1.838 40 30 BDEBRO N#Cc1ccccc1CN1CCC[C@@H]([NH3+])C1 ZINC000041028810 181145850 /nfs/dbraw/zinc/14/58/50/181145850.db2.gz UMPGXWIAFSBUSD-CYBMUJFWSA-N 1 0 215.300 1.481 40 30 BDEBRO N#Cc1cccc(OCC2CC[NH2+]CC2)c1 ZINC000038580806 181143035 /nfs/dbraw/zinc/14/30/35/181143035.db2.gz ROBPLWVLCFRXJL-UHFFFAOYSA-N 1 0 216.284 1.937 40 30 BDEBRO NC(=[NH2+])NN=Cc1c(O)ccc2ccccc21 ZINC000001280757 181188193 /nfs/dbraw/zinc/18/81/93/181188193.db2.gz DCIDDLVSNSCTHE-VIZOYTHASA-N 1 0 228.255 1.362 40 30 BDEBRO C=C(C)C(=O)OCC[N+](CC)(CC)CC ZINC000001648353 355910210 /nfs/dbraw/zinc/91/02/10/355910210.db2.gz OHMOZMAYJFFKLW-UHFFFAOYSA-N 1 0 214.329 1.982 40 30 BDEBRO C=CCN1C(=O)CCC[C@@]12CCC[NH2+]C2 ZINC000306141087 134160789 /nfs/dbraw/zinc/16/07/89/134160789.db2.gz VLAPWRFBKZLYIO-LBPRGKRZSA-N 1 0 208.305 1.307 40 30 BDEBRO C(OC[C@H]1CCC[N@@H+]2CCCC[C@H]12)[C@@H]1CO1 ZINC000109687407 369517855 /nfs/dbraw/zinc/51/78/55/369517855.db2.gz VGHVJYWAZOHUPH-JHJVBQTASA-N 1 0 225.332 1.666 40 30 BDEBRO Nc1cc[n+](CC(=O)C2CC2)c2ccccc12 ZINC000001822178 181692778 /nfs/dbraw/zinc/69/27/78/181692778.db2.gz DSQLBUCZGSKLDF-UHFFFAOYSA-O 1 0 227.287 1.689 40 30 BDEBRO C[C@]1(c2ccccc2)CCC(N[NH+]=C(N)N)=NC1 ZINC000001620760 383912981 /nfs/dbraw/zinc/91/29/81/383912981.db2.gz ICVLISNZYCQEEK-ZDUSSCGKSA-N 1 0 245.330 1.124 40 30 BDEBRO CCO/N=C(\C)CSC1=[NH+]CCN1 ZINC000005048403 384098291 /nfs/dbraw/zinc/09/82/91/384098291.db2.gz OYTDNEHUJRPZOV-YRNVUSSQSA-N 1 0 201.295 1.091 40 30 BDEBRO CC(=O)C1=C(C)NC(=[NH2+])N[C@H]1c1ccco1 ZINC000408732819 384207722 /nfs/dbraw/zinc/20/77/22/384207722.db2.gz ZQLXQQDSVJULIU-JTQLQIEISA-N 1 0 219.244 1.311 40 30 BDEBRO C=CCn1cc(C[N@@H+]2CCC[C@H](O)C2)c(C)n1 ZINC000072397827 385923417 /nfs/dbraw/zinc/92/34/17/385923417.db2.gz NRVSAGHDWDPLET-ZDUSSCGKSA-N 1 0 235.331 1.334 40 30 BDEBRO Cc1ccc2c(c1)[C@@H](CC#N)C(=O)N2CC[NH3+] ZINC000218798776 387034618 /nfs/dbraw/zinc/03/46/18/387034618.db2.gz DYLKUJHKFHVLGJ-SNVBAGLBSA-N 1 0 229.283 1.298 40 30 BDEBRO CC[NH+](CC)CC#C[C@@H](C)OC[C@H](C)O ZINC000003040287 388361894 /nfs/dbraw/zinc/36/18/94/388361894.db2.gz AKZXGHFAFMEPSO-NWDGAFQWSA-N 1 0 213.321 1.118 40 30 BDEBRO N#Cc1cc(F)c(O[C@H]2CC[NH2+]C2)cc1F ZINC000242688350 388400836 /nfs/dbraw/zinc/40/08/36/388400836.db2.gz VNKJLHANFWLTJB-QMMMGPOBSA-N 1 0 224.210 1.577 40 30 BDEBRO CC(C)[C@H]([NH3+])C(=O)N(C)Cc1cccc(C#N)c1 ZINC000037807937 388574215 /nfs/dbraw/zinc/57/42/15/388574215.db2.gz VUSCRXJZGVKNIR-ZDUSSCGKSA-N 1 0 245.326 1.500 40 30 BDEBRO CC(C)N(CC[NH3+])Cc1ccccc1C#N ZINC000079420168 388695087 /nfs/dbraw/zinc/69/50/87/388695087.db2.gz GIELKBAGNDBTAM-UHFFFAOYSA-N 1 0 217.316 1.727 40 30 BDEBRO COc1c(Br)cc(C#N)cc1C[NH3+] ZINC000225722185 388843008 /nfs/dbraw/zinc/84/30/08/388843008.db2.gz CBBCBKYINCMYOU-UHFFFAOYSA-N 1 0 241.088 1.788 40 30 BDEBRO N#Cc1ccc(CN2CC[C@@]3(CC[NH2+]C3)C2)cc1 ZINC000261582849 135224005 /nfs/dbraw/zinc/22/40/05/135224005.db2.gz RKRBWCUSQPTWRH-OAHLLOKOSA-N 1 0 241.338 1.744 40 30 BDEBRO CC[N@H+](CCO)Cc1ccc(C#N)cc1 ZINC000031945976 411189322 /nfs/dbraw/zinc/18/93/22/411189322.db2.gz VINHYKOXLZLCOW-UHFFFAOYSA-N 1 0 204.273 1.372 40 30 BDEBRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(C)=O ZINC000012602200 411560652 /nfs/dbraw/zinc/56/06/52/411560652.db2.gz QKQVHUWVRAPPGY-SDDRHHMPSA-N 1 0 208.305 1.019 40 30 biogenic,in-vitro BDEBRO CCOC(=O)[C@@]1(C)O[C@@]12C[C@@H](C)[N@H+](C)C[C@@H]2C ZINC000002428609 170262722 /nfs/dbraw/zinc/26/27/22/170262722.db2.gz NUSPFIPXZQKSOH-XKAARJIMSA-N 1 0 241.331 1.437 40 30 BDEBRO CN(/N=C\C=C\c1ccccc1)C(N)=[NH2+] ZINC001559625162 983925665 /nfs/dbraw/zinc/92/56/65/983925665.db2.gz KIPZDZZWCURESZ-AYPDRCFHSA-N 1 0 202.261 1.511 40 30 BDEBRO Cc1cc(Cl)nc(NC(=[NH2+])N2CCCC2)n1 ZINC000020353360 178071775 /nfs/dbraw/zinc/07/17/75/178071775.db2.gz DXZHHTAZFFKACW-UHFFFAOYSA-N 1 0 239.710 1.480 40 30 BDEBRO CNC(=[NH2+])Nc1nc(C)c2ccc(C)cc2n1 ZINC000005619241 342767423 /nfs/dbraw/zinc/76/74/23/342767423.db2.gz NQQBXGHDUKSCKE-UHFFFAOYSA-N 1 0 229.287 1.603 40 30 BDEBRO CC(=CN=NC(N)=[NH2+])Cc1ccccc1 ZINC000031647650 343222271 /nfs/dbraw/zinc/22/22/71/343222271.db2.gz JWXAGPNSDZBUAD-PLIRCIIQSA-N 1 0 202.261 1.559 40 30 BDEBRO CC#CCn1cc(C2CC[NH2+]CC2)cn1 ZINC000585142898 344175577 /nfs/dbraw/zinc/17/55/77/344175577.db2.gz LUYQGEXHBXREOD-UHFFFAOYSA-N 1 0 203.289 1.373 40 30 BDEBRO Cc1nsc(C#CCn2ccnc2)n1 ZINC000585145252 344179982 /nfs/dbraw/zinc/17/99/82/344179982.db2.gz JKTQZCAFBZQAJJ-UHFFFAOYSA-N 1 0 204.258 1.095 40 30 BDEBRO [NH3+]Cc1ccc(C#CCn2cccn2)cc1 ZINC000585145286 344180384 /nfs/dbraw/zinc/18/03/84/344180384.db2.gz LHUJXJKSPNHHAB-UHFFFAOYSA-N 1 0 211.268 1.394 40 30 BDEBRO CCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO ZINC000043335325 168648244 /nfs/dbraw/zinc/64/82/44/168648244.db2.gz NCNKWPUJUUMFNR-VDTGWRSZSA-N 1 0 215.337 1.584 40 30 BDEBRO C=C[C@@H]1CCC[S@@+]1CC(=O)OCC ZINC000005707016 188103072 /nfs/dbraw/zinc/10/30/72/188103072.db2.gz CHEHJYGTGGYZQS-RNCFNFMXSA-N 1 0 201.311 1.516 40 30 BDEBRO CC(C)N(Cc1ccc(C#N)cc1)C(=O)C[NH3+] ZINC000079420513 188118118 /nfs/dbraw/zinc/11/81/18/188118118.db2.gz ABZUFTFSOHUXMQ-UHFFFAOYSA-N 1 0 231.299 1.254 40 30 BDEBRO CCCCCCC[NH+](CCO)CCO ZINC000100314081 188149611 /nfs/dbraw/zinc/14/96/11/188149611.db2.gz YRQDJBCEANHKAV-UHFFFAOYSA-N 1 0 203.326 1.243 40 30 BDEBRO N#Cc1ccc(CN2CCC[C@@H]([NH3+])C2)cc1 ZINC000038539868 181104246 /nfs/dbraw/zinc/10/42/46/181104246.db2.gz GXIFUMIPGISLDC-CYBMUJFWSA-N 1 0 215.300 1.481 40 30 BDEBRO N#Cc1ccc(OC[C@H]2CC[NH2+]C2)cc1 ZINC000038580841 181128627 /nfs/dbraw/zinc/12/86/27/181128627.db2.gz KBYZIJPWQVQKKX-NSHDSACASA-N 1 0 202.257 1.547 40 30 BDEBRO N#Cc1ccccc1CNC1CC[NH2+]CC1 ZINC000072203907 181146046 /nfs/dbraw/zinc/14/60/46/181146046.db2.gz JPHIKCWOWYRZAN-UHFFFAOYSA-N 1 0 215.300 1.400 40 30 BDEBRO NC(=[NH2+])NN=C(c1ccc(F)cc1)C1CC1 ZINC000008622629 181188222 /nfs/dbraw/zinc/18/82/22/181188222.db2.gz LNAQGHRFQOUMMN-GDNBJRDFSA-N 1 0 220.251 1.423 40 30 BDEBRO N#C[C@@H]1C[NH2+]C[C@H]1c1ccc(Br)o1 ZINC000238009602 360392293 /nfs/dbraw/zinc/39/22/93/360392293.db2.gz DYOLVNIOYMTSKS-RNFRBKRXSA-N 1 0 241.088 1.869 40 30 BDEBRO C/C(=N\CC[NH3+])c1cc2ccccc2oc1=O ZINC000005369861 384111029 /nfs/dbraw/zinc/11/10/29/384111029.db2.gz QMLPEBOXFLDYRL-OQLLNIDSSA-N 1 0 230.267 1.561 40 30 BDEBRO COC(=O)[C@H]1C[NH2+]C[C@@H]1c1ccc(C#N)cc1 ZINC000054965242 384641454 /nfs/dbraw/zinc/64/14/54/384641454.db2.gz ZDBJRAVHOPFWTB-NEPJUHHUSA-N 1 0 230.267 1.034 40 30 BDEBRO C=CC[NH2+]Cc1cnc(NCCC)nc1 ZINC000062717695 385723586 /nfs/dbraw/zinc/72/35/86/385723586.db2.gz JDVHGPNMRFCZJS-UHFFFAOYSA-N 1 0 206.293 1.574 40 30 BDEBRO CC(C)CNC(=[NH2+])Nc1ncccc1[N+](=O)[O-] ZINC000225240638 386178458 /nfs/dbraw/zinc/17/84/58/386178458.db2.gz ZJSPFRAEGKBPMV-UHFFFAOYSA-N 1 0 237.263 1.372 40 30 BDEBRO N#Cc1cccc(CN2CC[C@@H]([NH3+])C2)c1 ZINC000038538865 388405173 /nfs/dbraw/zinc/40/51/73/388405173.db2.gz AGTKIPKNPXUWBO-GFCCVEGCSA-N 1 0 201.273 1.091 40 30 BDEBRO C=CCn1cc([C@H](O)C2(C[NH3+])CCC2)cn1 ZINC000085396012 256771352 /nfs/dbraw/zinc/77/13/52/256771352.db2.gz GJVVEZHECBYFKW-NSHDSACASA-N 1 0 221.304 1.232 40 30 BDEBRO C#CCC[N@@H+](C)[C@H](C)Cc1cccnc1 ZINC000022066118 166134331 /nfs/dbraw/zinc/13/43/31/166134331.db2.gz BARYOSPPJCHJAO-GFCCVEGCSA-N 1 0 202.301 1.968 40 30 in-vitro BDEBRO C=CCN1CCC2(CC[NH+](CC3CC3)CC2)C1=O ZINC000096046833 166352358 /nfs/dbraw/zinc/35/23/58/166352358.db2.gz BVHZSLDLYNDMIG-UHFFFAOYSA-N 1 0 248.370 1.897 40 30 BDEBRO CCOC(=O)CC[N+](=O)Cc1ccccc1 ZINC000001859178 170198143 /nfs/dbraw/zinc/19/81/43/170198143.db2.gz YVMIJWQGWCNHKP-RAXLEYEMSA-N 1 0 221.256 1.569 40 30 BDEBRO C[NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000079438567 173322922 /nfs/dbraw/zinc/32/29/22/173322922.db2.gz WWBQFCVUTNVGBY-UHFFFAOYSA-N 1 0 229.327 1.742 40 30 BDEBRO C[C@H]1C[NH2+]CCN1CCCCCCC#N ZINC000067799284 177284144 /nfs/dbraw/zinc/28/41/44/177284144.db2.gz MAVOZJJJGVNXOK-LBPRGKRZSA-N 1 0 209.337 1.754 40 30 BDEBRO COc1cc2c3c(c1)/C(=[NH+]/N)CCN3CCC2 ZINC000012410419 523054074 /nfs/dbraw/zinc/05/40/74/523054074.db2.gz CJVBLSITOSCWPE-NTCAYCPXSA-N 1 0 231.299 1.514 40 30 BDEBRO [NH3+]Cc1ccc(C#Cc2ccccc2)nc1 ZINC000585144783 343879990 /nfs/dbraw/zinc/87/99/90/343879990.db2.gz FAGHOANCBAAHMB-UHFFFAOYSA-N 1 0 208.264 1.940 40 30 BDEBRO [NH3+]Cc1ccc(C#CCn2ccnc2)cc1 ZINC000585145185 344179909 /nfs/dbraw/zinc/17/99/09/344179909.db2.gz GOTIJMMLXMROQV-UHFFFAOYSA-N 1 0 211.268 1.394 40 30 BDEBRO N#Cc1c(N)cc(N)[nH+]c1N1CCCCC1 ZINC000044018786 345811183 /nfs/dbraw/zinc/81/11/83/345811183.db2.gz MQVFKNRZTODPQQ-UHFFFAOYSA-N 1 0 217.276 1.108 40 30 BDEBRO N#Cc1nn(-c2ccccc2)[n+](-c2ccccc2)n1 ZINC000034470198 190985659 /nfs/dbraw/zinc/98/56/59/190985659.db2.gz ZNARSZWRLCYLJU-UHFFFAOYSA-N 1 0 248.269 1.416 40 30 BDEBRO C=C(C)C(=O)OCC[N+](C)(CC)CC ZINC000002571941 187469543 /nfs/dbraw/zinc/46/95/43/187469543.db2.gz IOHYFCXREAFWQR-UHFFFAOYSA-N 1 0 200.302 1.592 40 30 BDEBRO C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccoc1 ZINC000096184333 166358598 /nfs/dbraw/zinc/35/85/98/166358598.db2.gz HRHCAWNEAFSJHD-QWHCGFSZSA-N 1 0 246.310 1.754 40 30 BDEBRO CC[NH+](CC)CC#C[C@](C)(CC)OCCO ZINC000003040290 188105915 /nfs/dbraw/zinc/10/59/15/188105915.db2.gz UIGQKDZKGMJFIW-ZDUSSCGKSA-N 1 0 227.348 1.509 40 30 BDEBRO C=CC[NH2+]C[C@@H](O)COc1ccccc1F ZINC000006361755 188157859 /nfs/dbraw/zinc/15/78/59/188157859.db2.gz RTSTWNSRVLSZLM-SNVBAGLBSA-N 1 0 225.263 1.341 40 30 BDEBRO CC(C)(C)c1ccc(C=NNC(N)=[NH2+])cc1 ZINC000006075316 188157937 /nfs/dbraw/zinc/15/79/37/188157937.db2.gz QSVVEAXWJNNLQP-OVCLIPMQSA-N 1 0 218.304 1.591 40 30 BDEBRO C=C[C@H]1[C@@H](C(=O)Nc2ccccc2)C[N@H+]1C ZINC000005064108 188225425 /nfs/dbraw/zinc/22/54/25/188225425.db2.gz IRXXHPHZAMIKON-RYUDHWBXSA-N 1 0 216.284 1.741 40 30 BDEBRO N#Cc1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000000157942 181093972 /nfs/dbraw/zinc/09/39/72/181093972.db2.gz KXBSZLQQFYDIJU-UHFFFAOYSA-N 1 0 240.242 1.802 40 30 BDEBRO N#Cc1ccc(CN2CC[N@@H+]3CCC[C@@H]3C2)cc1 ZINC000022763314 181103823 /nfs/dbraw/zinc/10/38/23/181103823.db2.gz YRMLYZYGBMZMGW-OAHLLOKOSA-N 1 0 241.338 1.838 40 30 BDEBRO N#Cc1ccc(C[N@H+]2CC[C@@H](O)C2)cc1 ZINC000038538973 181105345 /nfs/dbraw/zinc/10/53/45/181105345.db2.gz HMOUQMPABXBVFZ-GFCCVEGCSA-N 1 0 202.257 1.125 40 30 BDEBRO N#Cc1cccc(N2C[C@]3(CC[NH2+]C3)CC2=O)c1 ZINC000096238872 181140572 /nfs/dbraw/zinc/14/05/72/181140572.db2.gz JHHPPYQMEFEWMS-CQSZACIVSA-N 1 0 241.294 1.275 40 30 BDEBRO N#Cc1cccc(OC[C@@H]2CC[NH2+]C2)c1 ZINC000038580809 181142641 /nfs/dbraw/zinc/14/26/41/181142641.db2.gz RFRUATQLTPUGER-LLVKDONJSA-N 1 0 202.257 1.547 40 30 BDEBRO NC(=[NH2+])NN=Cc1cccc(Br)c1 ZINC000001694515 181187754 /nfs/dbraw/zinc/18/77/54/181187754.db2.gz HDBMYFNAHBEHSA-LFYBBSHMSA-N 1 0 241.092 1.266 40 30 BDEBRO C=CC[NH2+]C[C@H]1CC(Br)=NO1 ZINC000095098366 385493665 /nfs/dbraw/zinc/49/36/65/385493665.db2.gz MBAKWRYAYXHCPF-ZCFIWIBFSA-N 1 0 219.082 1.259 40 30 BDEBRO C=CCOC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000006375394 386823687 /nfs/dbraw/zinc/82/36/87/386823687.db2.gz HNETUZWEGUBQHT-ZDUSSCGKSA-N 1 0 227.348 1.814 40 30 BDEBRO C[NH2+][C@H]1CCCN(Cc2ccccc2C#N)C1 ZINC000053204033 387541135 /nfs/dbraw/zinc/54/11/35/387541135.db2.gz WPQASXRQIKYPJD-AWEZNQCLSA-N 1 0 229.327 1.742 40 30 BDEBRO CN(Cc1ccc(C#N)cc1)C1CC[NH2+]CC1 ZINC000036300869 387906444 /nfs/dbraw/zinc/90/64/44/387906444.db2.gz XMCZLWRLCBQFPJ-UHFFFAOYSA-N 1 0 229.327 1.742 40 30 BDEBRO CC[NH+](CC)CC#C[C@@H](C)OC[C@@H](C)O ZINC000003040284 388361839 /nfs/dbraw/zinc/36/18/39/388361839.db2.gz AKZXGHFAFMEPSO-VXGBXAGGSA-N 1 0 213.321 1.118 40 30 BDEBRO C=CC[N@@H+]1Cc2c(cnn2C)[C@H](COC)C1 ZINC000096068254 166361598 /nfs/dbraw/zinc/36/15/98/166361598.db2.gz LPUPKMGQZCHHII-JTQLQIEISA-N 1 0 221.304 1.152 40 30 BDEBRO C[N@@H+]1CCC[C@H](C=O)[C@@H]1c1cccnc1 ZINC000096515814 173039502 /nfs/dbraw/zinc/03/95/02/173039502.db2.gz KVAYLFGLTIJXOZ-NEPJUHHUSA-N 1 0 204.273 1.663 40 30 BDEBRO CC(=O)N(C)c1ccc(/[NH+]=C\N(C)C)cc1 ZINC000017250101 342922497 /nfs/dbraw/zinc/92/24/97/342922497.db2.gz FPRDVPUSMFJIDA-LCYFTJDESA-N 1 0 219.288 1.891 40 30 BDEBRO CC[NH+](CC)CCNCC#Cc1ccccc1 ZINC000022075931 136278163 /nfs/dbraw/zinc/27/81/63/136278163.db2.gz CQFDFPZOGLYLQV-UHFFFAOYSA-N 1 0 230.355 1.970 40 30 BDEBRO C=C[C@@H]1[C@H]2C=C(C)C[C@]1([NH3+])c1ccc(=O)[nH]c1C2 ZINC000014441929 187651907 /nfs/dbraw/zinc/65/19/07/187651907.db2.gz IZGRHSRWTILCID-FIXISWKDSA-N 1 0 242.322 1.853 40 30 biogenic,in-vitro BDEBRO N#Cc1ccc(CNC[C@@H]2CCCC[NH2+]2)cc1 ZINC000079439451 181108028 /nfs/dbraw/zinc/10/80/28/181108028.db2.gz XIMUZRNOFVPENI-AWEZNQCLSA-N 1 0 229.327 1.790 40 30 BDEBRO N#Cc1ccc(C[N@H+]2CCC[C@@H](CO)C2)cc1 ZINC000015260708 181103689 /nfs/dbraw/zinc/10/36/89/181103689.db2.gz HZSLDZRQZSKBKA-CQSZACIVSA-N 1 0 230.311 1.763 40 30 BDEBRO N/[NH+]=C1/c2ccc(N)cc2-c2ccc(N)cc21 ZINC000004825279 181184962 /nfs/dbraw/zinc/18/49/62/181184962.db2.gz RAKUGONLHQAHRC-LGMDPLHJSA-N 1 0 224.267 1.543 40 30 BDEBRO C=CC[NH2+]C[C@H](O)COc1ccccc1F ZINC000006361753 358003919 /nfs/dbraw/zinc/00/39/19/358003919.db2.gz RTSTWNSRVLSZLM-JTQLQIEISA-N 1 0 225.263 1.341 40 30 BDEBRO N#Cc1ccc(C[NH+]2CCC(CO)CC2)cc1 ZINC000036720953 361390040 /nfs/dbraw/zinc/39/00/40/361390040.db2.gz SDMNKWJZZNHXCA-UHFFFAOYSA-N 1 0 230.311 1.763 40 30 BDEBRO O=C(C[N+]12CCC(CC1)[C@@H](O)C2)c1ccccc1 ZINC000006578581 182031911 /nfs/dbraw/zinc/03/19/11/182031911.db2.gz GVQSPYLBWQMPPV-SIWZUTFBSA-N 1 0 246.330 1.471 40 30 BDEBRO C=C(C[NH+](C)C)C(=O)c1ccccc1OC ZINC000073353582 384249449 /nfs/dbraw/zinc/24/94/49/384249449.db2.gz FTJNEYTWACWMFI-UHFFFAOYSA-N 1 0 219.284 1.996 40 30 BDEBRO C[N+](C)(C)c1cccc2c1CCC/C2=N/N ZINC000017106210 384480049 /nfs/dbraw/zinc/48/00/49/384480049.db2.gz AAUFCIKYTSOURF-QINSGFPZSA-N 1 0 218.324 1.882 40 30 BDEBRO C=CCn1cc(-c2nc(C[NH3+])cs2)cn1 ZINC000095093933 384908262 /nfs/dbraw/zinc/90/82/62/384908262.db2.gz SVNUDFSMQWYCCA-UHFFFAOYSA-N 1 0 220.301 1.651 40 30 BDEBRO C=CCn1ncc(C[N@@H+]2CC[C@H](CO)C2)c1C ZINC000013570106 385351817 /nfs/dbraw/zinc/35/18/17/385351817.db2.gz YXZQJXLLNFZGAX-LBPRGKRZSA-N 1 0 235.331 1.192 40 30 BDEBRO C=CCn1ncc(C[N@@H+]2CCC[C@H](CO)C2)c1C ZINC000072397844 385923839 /nfs/dbraw/zinc/92/38/39/385923839.db2.gz SAOOJVZRXJBWSR-ZDUSSCGKSA-N 1 0 249.358 1.582 40 30 BDEBRO CC(C)(C)NC(=[NH2+])Nc1ncccc1[N+](=O)[O-] ZINC000225240007 386179119 /nfs/dbraw/zinc/17/91/19/386179119.db2.gz HHDXEYYYQCCKEF-UHFFFAOYSA-N 1 0 237.263 1.515 40 30 BDEBRO C=CCOC[C@@H](O)C[N@@H+](C)CCCC ZINC000001640257 386642857 /nfs/dbraw/zinc/64/28/57/386642857.db2.gz PROKNPGXDURANR-NSHDSACASA-N 1 0 201.310 1.282 40 30 BDEBRO CCN(CC[NH3+])Cc1ccc(C#N)cc1 ZINC000079420452 388694855 /nfs/dbraw/zinc/69/48/55/388694855.db2.gz WHFOZIKXSHAPTD-UHFFFAOYSA-N 1 0 203.289 1.339 40 30 BDEBRO CCOC(=O)[C@@H](c1ccccc1)[N+](C)(C)C ZINC000006403345 170256465 /nfs/dbraw/zinc/25/64/65/170256465.db2.gz JKPWKAGNNCZCFH-GFCCVEGCSA-N 1 0 222.308 1.997 40 30 BDEBRO CN(C)/N=C/c1ccc([N+](C)(C)C)cc1 ZINC000001761496 172352564 /nfs/dbraw/zinc/35/25/64/172352564.db2.gz VWAICDVDXZSRPZ-JLHYYAGUSA-N 1 0 206.313 1.779 40 30 BDEBRO CNC(=O)c1sc([C@H]2CCC[NH2+]C2)nc1C ZINC000328579340 518571487 /nfs/dbraw/zinc/57/14/87/518571487.db2.gz BNJUELRGZXZDEK-QMMMGPOBSA-N 1 0 239.344 1.853 40 30 BDEBRO CC[N@@H+]1CCC[C@@H](Oc2nccnc2C#N)C1 ZINC000096530033 343761577 /nfs/dbraw/zinc/76/15/77/343761577.db2.gz UCLJYYIKMYYZMG-SNVBAGLBSA-N 1 0 232.287 1.211 40 30 BDEBRO N#C[C@H]1C[NH2+]C[C@@H]1c1ccc2c(c1)CCO2 ZINC000409422284 343813457 /nfs/dbraw/zinc/81/34/57/343813457.db2.gz DQEWVZGWZLJDMO-NWDGAFQWSA-N 1 0 214.268 1.448 40 30 BDEBRO C=CCCn1cc(C2CC[NH2+]CC2)cn1 ZINC000575623535 343876892 /nfs/dbraw/zinc/87/68/92/343876892.db2.gz YDDQMAXCXJXPIJ-UHFFFAOYSA-N 1 0 205.305 1.926 40 30 BDEBRO C=C(C)CNC(=S)NCC[NH+]1CCCCC1 ZINC000006317617 346647925 /nfs/dbraw/zinc/64/79/25/346647925.db2.gz QEZHUXHEHAZWDN-UHFFFAOYSA-N 1 0 241.404 1.513 40 30 BDEBRO C[n+]1ccccc1COc1ccc(/C=N/O)cc1 ZINC000000337568 188273554 /nfs/dbraw/zinc/27/35/54/188273554.db2.gz VDHQBXAFWXHAGL-XNTDXEJSSA-O 1 0 243.286 1.898 40 30 BDEBRO C[NH+]=C(N[C@H]1C[C@@H]1C)N1CCC(C)CC1 ZINC000073461201 188306846 /nfs/dbraw/zinc/30/68/46/188306846.db2.gz LDEJWQDVKZDZDJ-QWRGUYRKSA-N 1 0 209.337 1.702 40 30 BDEBRO C=CCn1c(C=O)ccc1Cn1ccnc1 ZINC000078404644 188259094 /nfs/dbraw/zinc/25/90/94/188259094.db2.gz WVRHBIPDJITCPP-UHFFFAOYSA-N 1 0 215.256 1.731 40 30 BDEBRO CC(C)=CCCC(C)C=CN=NC(N)=[NH2+] ZINC000016931532 188347466 /nfs/dbraw/zinc/34/74/66/188347466.db2.gz NMAYRRIAIHEYOJ-OGBNRGGWSA-N 1 0 208.309 1.938 40 30 BDEBRO N#Cc1ccc(C(=O)NC2CC[NH2+]CC2)cc1 ZINC000037116566 181098971 /nfs/dbraw/zinc/09/89/71/181098971.db2.gz RSZSQGURCDIPIQ-UHFFFAOYSA-N 1 0 229.283 1.040 40 30 BDEBRO N#Cc1ccc(CNC2CC[NH2+]CC2)cc1 ZINC000096319910 181107209 /nfs/dbraw/zinc/10/72/09/181107209.db2.gz AZBGVRNHHPPTKZ-UHFFFAOYSA-N 1 0 215.300 1.400 40 30 BDEBRO N#Cc1ccccc1CN1CCCC[C@H]1C[NH3+] ZINC000044557088 181146094 /nfs/dbraw/zinc/14/60/94/181146094.db2.gz URFCSHSDONQURY-AWEZNQCLSA-N 1 0 229.327 1.871 40 30 BDEBRO N#CCCCC[N@H+]1C[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1 ZINC000074993845 384038385 /nfs/dbraw/zinc/03/83/85/384038385.db2.gz CXKSZLDEFRQWJK-FNFFVJSTSA-N 1 0 220.316 1.789 40 30 BDEBRO O/N=C1/CCC=CCC[C@@H]1N1CCOCC1 ZINC000016136410 384453756 /nfs/dbraw/zinc/45/37/56/384453756.db2.gz BXSRHSKFDYXSCZ-WYTWTNIASA-N 1 0 224.304 1.648 40 30 BDEBRO c1ccc(C[N@H+]2CC[C@H](OC[C@@H]3CO3)C2)cc1 ZINC000095095887 385148196 /nfs/dbraw/zinc/14/81/96/385148196.db2.gz SYSOBSUBLWSICT-UONOGXRCSA-N 1 0 233.311 1.676 40 30 BDEBRO c1ccc(C[N@@H+]2CC[C@H]([C@H]3CO3)C2)cc1 ZINC000252515328 388653863 /nfs/dbraw/zinc/65/38/63/388653863.db2.gz IUMMLOACSOTXSI-QWHCGFSZSA-N 1 0 203.285 1.907 40 30 BDEBRO c1ccc(C[N@@H+]2CC[C@@H]([C@H]3CO3)C2)cc1 ZINC000252515327 388654122 /nfs/dbraw/zinc/65/41/22/388654122.db2.gz IUMMLOACSOTXSI-CHWSQXEVSA-N 1 0 203.285 1.907 40 30 BDEBRO C[C@H]([NH3+])C(=O)N(Cc1cccc(C#N)c1)C1CC1 ZINC000079420968 388694964 /nfs/dbraw/zinc/69/49/64/388694964.db2.gz SBWVUFJOHUTHAZ-JTQLQIEISA-N 1 0 243.310 1.396 40 30 BDEBRO C#CCC[N@@H+](C)[C@@H](C)Cc1cccnc1 ZINC000022066115 166135078 /nfs/dbraw/zinc/13/50/78/166135078.db2.gz BARYOSPPJCHJAO-LBPRGKRZSA-N 1 0 202.301 1.968 40 30 in-vitro BDEBRO CN(/N=C/c1ccccn1)C1=[NH+]CCCCN1 ZINC000001643161 172292521 /nfs/dbraw/zinc/29/25/21/172292521.db2.gz WDVYWUFPPHSDHP-MHWRWJLKSA-N 1 0 231.303 1.087 40 30 BDEBRO CN(C)/C=[NH+]\Cc1ccc2c(c1)OCO2 ZINC000104307071 172352776 /nfs/dbraw/zinc/35/27/76/172352776.db2.gz YVOAEGCEWBVMNH-GHXNOFRVSA-N 1 0 206.245 1.505 40 30 BDEBRO C[NH+]1CCN([C@@H]2c3ccccc3C/C2=N\O)CC1 ZINC000022873803 173094964 /nfs/dbraw/zinc/09/49/64/173094964.db2.gz OBTAGPXFWCVQPM-SXWSKBOKSA-N 1 0 245.326 1.361 40 30 BDEBRO COc1ccc(C#N)cc1OCC[NH+](C)C ZINC000011864616 175051808 /nfs/dbraw/zinc/05/18/08/175051808.db2.gz QLMQCAYNYPHUQM-UHFFFAOYSA-N 1 0 220.272 1.507 40 30 BDEBRO COc1cccc(-[n+]2ccn(C)c2/C=N/O)c1 ZINC000017108629 175231880 /nfs/dbraw/zinc/23/18/80/175231880.db2.gz IBDIKXNIQYSESE-UHFFFAOYSA-O 1 0 232.263 1.119 40 30 BDEBRO N/[NH+]=C1/CCN2CCCc3cccc1c32 ZINC000031719719 526816823 /nfs/dbraw/zinc/81/68/23/526816823.db2.gz KBICULATNIVVAS-KAMYIIQDSA-N 1 0 201.273 1.506 40 30 BDEBRO CN(CCC#N)c1ccc(C=[NH+]N)cc1 ZINC000005611285 342767116 /nfs/dbraw/zinc/76/71/16/342767116.db2.gz ZQLSKTKFVWCTGI-NTEUORMPSA-N 1 0 202.261 1.329 40 30 BDEBRO CN(C)c1ccc(/C=[NH+]/N2CCOCC2)cc1 ZINC000006351335 342776735 /nfs/dbraw/zinc/77/67/35/342776735.db2.gz JDBWRNIVCMOLQO-SDNWHVSQSA-N 1 0 233.315 1.419 40 30 BDEBRO C[C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]2O[C@@H]21 ZINC000252506366 259326271 /nfs/dbraw/zinc/32/62/71/259326271.db2.gz WAJZNQCSIZHBAX-KGYLQXTDSA-N 1 0 203.285 1.906 40 30 BDEBRO [NH3+]CC#Cc1ccc(C(F)(F)F)cn1 ZINC000585144876 343880045 /nfs/dbraw/zinc/88/00/45/343880045.db2.gz LJLWYALDZNLNLK-UHFFFAOYSA-N 1 0 200.163 1.411 40 30 BDEBRO [NH3+]CC#Cc1cnn(CCc2ccccc2)c1 ZINC000585143130 344179371 /nfs/dbraw/zinc/17/93/71/344179371.db2.gz WHKPLXCIBMMISB-UHFFFAOYSA-N 1 0 225.295 1.436 40 30 BDEBRO N#Cc1c(N)cc(N)[nH+]c1N1CCCCCC1 ZINC000044018800 345811047 /nfs/dbraw/zinc/81/10/47/345811047.db2.gz UDKSHMLIYXMUKP-UHFFFAOYSA-N 1 0 231.303 1.498 40 30 BDEBRO CC[N+](C)(C)CC#CCOC(=O)c1ccccc1 ZINC000005910610 349222144 /nfs/dbraw/zinc/22/21/44/349222144.db2.gz QLZNTHJDQLTGGS-UHFFFAOYSA-N 1 0 246.330 1.943 40 30 BDEBRO N#C[C@H]1C2(CCCCC2)[C@@]1(C#N)C(N)=[NH2+] ZINC000015083133 350908202 /nfs/dbraw/zinc/90/82/02/350908202.db2.gz LFZGCAWKCKJDNI-GZMMTYOYSA-N 1 0 202.261 1.536 40 30 BDEBRO C=CCN(CC=C)C(=O)[C@H]([NH3+])CCSC ZINC000096523454 166332368 /nfs/dbraw/zinc/33/23/68/166332368.db2.gz NGZBETMVAPPMRK-SNVBAGLBSA-N 1 0 228.361 1.267 40 30 BDEBRO CC(=O)C[n+]1ccccc1Br ZINC000001760510 187584484 /nfs/dbraw/zinc/58/44/84/187584484.db2.gz CJBJIQWQGXNWPP-UHFFFAOYSA-N 1 0 215.070 1.326 40 30 BDEBRO N#CC[N+]1(Cc2ccccn2)CCCC1 ZINC000037868626 181046708 /nfs/dbraw/zinc/04/67/08/181046708.db2.gz SNDWOEWXSLFGFD-UHFFFAOYSA-N 1 0 202.281 1.716 40 30 in-vitro BDEBRO N#Cc1ccc(CN2CCCC[C@H]2C[NH3+])cc1 ZINC000091365818 181103536 /nfs/dbraw/zinc/10/35/36/181103536.db2.gz YKMPNYXJKCXUMA-AWEZNQCLSA-N 1 0 229.327 1.871 40 30 BDEBRO N#Cc1ccccc1CN1CCC[NH2+]CC1 ZINC000019398821 181145253 /nfs/dbraw/zinc/14/52/53/181145253.db2.gz ZKXOJQPBGKJDSD-UHFFFAOYSA-N 1 0 215.300 1.354 40 30 BDEBRO N#Cc1ccnc(OC[C@H]2CCCC[NH2+]2)c1 ZINC000051883334 181158238 /nfs/dbraw/zinc/15/82/38/181158238.db2.gz UYUQPRWHZOXWEA-LLVKDONJSA-N 1 0 217.272 1.474 40 30 BDEBRO [NH2+]=C(Nc1ccc([N+](=O)[O-])cn1)NC1CCCC1 ZINC000225233376 181180147 /nfs/dbraw/zinc/18/01/47/181180147.db2.gz WWROUHVMQPDPPD-UHFFFAOYSA-N 1 0 249.274 1.659 40 30 BDEBRO CC[NH+](CC)CC#C[C@H](C)OC[C@@H](C)O ZINC000003040286 371852405 /nfs/dbraw/zinc/85/24/05/371852405.db2.gz AKZXGHFAFMEPSO-NEPJUHHUSA-N 1 0 213.321 1.118 40 30 BDEBRO O=C(C[n+]1ccccc1)Nc1c(F)cccc1F ZINC000002557785 182033311 /nfs/dbraw/zinc/03/33/11/182033311.db2.gz YKWZSALJTCPGAK-UHFFFAOYSA-O 1 0 249.240 1.891 40 30 BDEBRO O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1[NH+]1CCC(O)CC1 ZINC000100986942 384359168 /nfs/dbraw/zinc/35/91/68/384359168.db2.gz OTIGUBJASOPQBM-GURIACGJSA-N 1 0 224.304 1.072 40 30 BDEBRO CCCCCCCC(=O)N1CC[NH2+]CC1 ZINC000059082145 385039039 /nfs/dbraw/zinc/03/90/39/385039039.db2.gz FYVCEZHITVCXDQ-UHFFFAOYSA-N 1 0 212.337 1.779 40 30 BDEBRO CCNC(=[NH2+])Nc1nc(C)c2ccc(C)cc2n1 ZINC000059383121 386479056 /nfs/dbraw/zinc/47/90/56/386479056.db2.gz SJQGUMPKUYACDD-UHFFFAOYSA-N 1 0 243.314 1.802 40 30 BDEBRO COC(=O)[C@H]1C[NH2+]C[C@@H]1c1ccccc1C#N ZINC000054965236 388595488 /nfs/dbraw/zinc/59/54/88/388595488.db2.gz ZIIAJWIJCRPMII-NEPJUHHUSA-N 1 0 230.267 1.034 40 30 BDEBRO CCN(CC[NH3+])Cc1cccc(C#N)c1 ZINC000079431624 388694884 /nfs/dbraw/zinc/69/48/84/388694884.db2.gz ZTURNQVYSBLLCW-UHFFFAOYSA-N 1 0 203.289 1.339 40 30 BDEBRO C=CCN1CC[NH2+]C[C@@H]1c1ccc(OC)cc1 ZINC000257279183 166356084 /nfs/dbraw/zinc/35/60/84/166356084.db2.gz OFKAFRFRUGXPCH-CQSZACIVSA-N 1 0 232.327 1.828 40 30 BDEBRO C=CCOC[C@@]12CCCO[C@@H]1CC[NH2+]C2 ZINC000306143158 166420876 /nfs/dbraw/zinc/42/08/76/166420876.db2.gz XUWIOPKATHKKNQ-NEPJUHHUSA-N 1 0 211.305 1.348 40 30 BDEBRO CC1=[N+](CC(N)=O)c2ccc(C)cc2C1(C)C ZINC000005547761 168138061 /nfs/dbraw/zinc/13/80/61/168138061.db2.gz WOMGFGDAEXYBCJ-UHFFFAOYSA-O 1 0 231.319 1.876 40 30 BDEBRO CCOC(=O)C[n+]1c(C)cc(SC)cc1C ZINC000001685229 170234691 /nfs/dbraw/zinc/23/46/91/170234691.db2.gz FYNAHYQCDSHHIW-UHFFFAOYSA-N 1 0 240.348 1.876 40 30 BDEBRO COc1cccc(/C=N/[N+](C)(C)C)c1O ZINC000001667888 175241384 /nfs/dbraw/zinc/24/13/84/175241384.db2.gz XDGILBIMWMRUKA-UHFFFAOYSA-O 1 0 209.269 1.441 40 30 BDEBRO C=CCOc1nn(C)c2cc(C[NH3+])ccc12 ZINC000225772809 519074636 /nfs/dbraw/zinc/07/46/36/519074636.db2.gz CQGMKTJWAKBDPO-UHFFFAOYSA-N 1 0 217.272 1.597 40 30 BDEBRO CC(C)=CC[C@@H](CN=NC(N)=[NH2+])C(C)C ZINC000017327653 342923586 /nfs/dbraw/zinc/92/35/86/342923586.db2.gz NWGPVOFZQVXJPV-IXIHQHOXSA-N 1 0 210.325 1.874 40 30 BDEBRO Nc1ccccc1OC(=O)C[n+]1ccccc1 ZINC000004124289 398328589 /nfs/dbraw/zinc/32/85/89/398328589.db2.gz QRVKDYMOOAGDGJ-UHFFFAOYSA-N 1 0 229.259 1.162 40 30 BDEBRO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)C1CC1 ZINC000008622856 259344491 /nfs/dbraw/zinc/34/44/91/259344491.db2.gz AIRDILMLGBQPGE-WCFLWFBJSA-N 1 0 234.343 1.409 40 30 biogenic,in-vitro BDEBRO N#C[C@H]1C[NH2+]C[C@H]1c1ccc2c(c1)CCO2 ZINC000409422285 343813215 /nfs/dbraw/zinc/81/32/15/343813215.db2.gz DQEWVZGWZLJDMO-RYUDHWBXSA-N 1 0 214.268 1.448 40 30 BDEBRO [NH3+]Cc1ccc(C#CCN2CCCC2=O)cc1 ZINC000585145289 344180522 /nfs/dbraw/zinc/18/05/22/344180522.db2.gz LKDLDXLRBNJFAB-UHFFFAOYSA-N 1 0 228.295 1.119 40 30 BDEBRO NC(=[NH2+])NN=Cc1cccc(Cl)c1Cl ZINC000006057425 181323261 /nfs/dbraw/zinc/32/32/61/181323261.db2.gz WLTSTDGGFCQWTK-PQMHYQBVSA-N 1 0 231.086 1.601 40 30 BDEBRO N#C[C@@]1(CO)CCN(Cc2ccccc2)C1 ZINC000091305018 384117418 /nfs/dbraw/zinc/11/74/18/384117418.db2.gz QRYMNVQUHVGPCK-ZDUSSCGKSA-N 1 0 216.284 1.395 40 30 BDEBRO O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1[NH2+]C[C@@H]1CCCO1 ZINC000100964841 384365242 /nfs/dbraw/zinc/36/52/42/384365242.db2.gz SWFAXNZONMKAJP-RDJJXMDKSA-N 1 0 224.304 1.384 40 30 BDEBRO O/N=C1\[C@H]([NH2+]C[C@@H]2CCCO2)[C@@H]2CC[C@H]1C2 ZINC000100964835 384365881 /nfs/dbraw/zinc/36/58/81/384365881.db2.gz SWFAXNZONMKAJP-WPDIXWIOSA-N 1 0 224.304 1.384 40 30 BDEBRO C=C(Br)CNC(=O)[C@H]([NH3+])CC(C)C ZINC000096523451 385265163 /nfs/dbraw/zinc/26/51/63/385265163.db2.gz ALTSBWARWSABGK-MRVPVSSYSA-N 1 0 249.152 1.385 40 30 BDEBRO C=CCOC[C@H](O)C[N@@H+](C)CCCC ZINC000005783475 386816841 /nfs/dbraw/zinc/81/68/41/386816841.db2.gz PROKNPGXDURANR-LLVKDONJSA-N 1 0 201.310 1.282 40 30 BDEBRO C(OC[C@H]1CCC[N@@H+]2CCCC[C@@H]12)[C@H]1CO1 ZINC000242688118 388400842 /nfs/dbraw/zinc/40/08/42/388400842.db2.gz VGHVJYWAZOHUPH-AGIUHOORSA-N 1 0 225.332 1.666 40 30 BDEBRO C=CCOC[C@@H](O)C[NH+]1CCC(C)CC1 ZINC000001640260 166420589 /nfs/dbraw/zinc/42/05/89/166420589.db2.gz RBGLNWZTHGTSGY-LBPRGKRZSA-N 1 0 213.321 1.282 40 30 BDEBRO COCC/[NH+]=C\c1ccc(N(C)C)cc1 ZINC000104162924 174084696 /nfs/dbraw/zinc/08/46/96/174084696.db2.gz PGYOHDPNQWAZSU-RAXLEYEMSA-N 1 0 206.289 1.818 40 30 BDEBRO CNC(=O)c1sc(C2CC[NH2+]CC2)nc1C ZINC000328579572 518570776 /nfs/dbraw/zinc/57/07/76/518570776.db2.gz PFTVZXPUOPAFPD-UHFFFAOYSA-N 1 0 239.344 1.853 40 30 BDEBRO C=CCn1ccc[n+]1CC(=O)c1ccccc1 ZINC000001718934 342711081 /nfs/dbraw/zinc/71/10/81/342711081.db2.gz FSAVHEXRHIMLCJ-UHFFFAOYSA-N 1 0 227.287 1.845 40 30 BDEBRO C[C@@]1(c2ccccc2)CCC(N[NH+]=C(N)N)=NC1 ZINC000004775343 342752049 /nfs/dbraw/zinc/75/20/49/342752049.db2.gz ICVLISNZYCQEEK-CYBMUJFWSA-N 1 0 245.330 1.124 40 30 BDEBRO CC(C)=CCCC(C)C=CN=NC(N)=[NH2+] ZINC000006186058 342774621 /nfs/dbraw/zinc/77/46/21/342774621.db2.gz NMAYRRIAIHEYOJ-XFUBVATKSA-N 1 0 208.309 1.938 40 30 BDEBRO N#C[C@H]1C[NH2+]C[C@@H]1c1ccc2c(c1)OCO2 ZINC000259846046 343139450 /nfs/dbraw/zinc/13/94/50/343139450.db2.gz QXIMYRMWGKAGJF-VHSXEESVSA-N 1 0 216.240 1.242 40 30 BDEBRO C[N+](=O)Cc1cccc(-c2ccccn2)n1 ZINC000036724589 343323038 /nfs/dbraw/zinc/32/30/38/343323038.db2.gz HEQBAEGJLJAQGG-DHDCSXOGSA-N 1 0 213.240 1.703 40 30 BDEBRO CCOc1ccccc1[C@@H]1C[NH2+]C[C@H]1C#N ZINC000409423632 343815892 /nfs/dbraw/zinc/81/58/92/343815892.db2.gz TVGIFDQNFQPSEW-ZYHUDNBSSA-N 1 0 216.284 1.912 40 30 BDEBRO O=Cc1cccc(C#CCn2ccnc2)c1 ZINC000585145257 344179926 /nfs/dbraw/zinc/17/99/26/344179926.db2.gz JQBDPPNYZFLVPP-UHFFFAOYSA-N 1 0 210.236 1.747 40 30 BDEBRO N#CCN1CCC2(CC1)C[NH2+]Cc1ccccc12 ZINC000096157336 191055890 /nfs/dbraw/zinc/05/58/90/191055890.db2.gz VZLBZQZGGLIILT-UHFFFAOYSA-N 1 0 241.338 1.647 40 30 BDEBRO C#CC[n+]1ccc(/C(=N\O)c2ccccc2)cc1 ZINC000005286995 188278007 /nfs/dbraw/zinc/27/80/07/188278007.db2.gz NSSHCDVQCAWQMV-UHFFFAOYSA-O 1 0 237.282 1.834 40 30 BDEBRO CN(C)c1ccc(/C=[NH+]/C(C)(C)CO)cc1 ZINC000018176070 188281169 /nfs/dbraw/zinc/28/11/69/188281169.db2.gz CPXACEKHIDXTOL-NTEUORMPSA-N 1 0 220.316 1.942 40 30 BDEBRO N#C[C@H](C(=O)C[n+]1ccccc1)c1ccccc1 ZINC000028114509 181062663 /nfs/dbraw/zinc/06/26/63/181062663.db2.gz KNCJEVMFZORHIJ-AWEZNQCLSA-N 1 0 237.282 1.851 40 30 BDEBRO N#C[C@H]1C2(CCCCC2)[C@]1(C#N)C(N)=[NH2+] ZINC000015083135 181067731 /nfs/dbraw/zinc/06/77/31/181067731.db2.gz LFZGCAWKCKJDNI-KWQFWETISA-N 1 0 202.261 1.536 40 30 BDEBRO NC(=[NH2+])NN=Cc1ccccc1C(F)(F)F ZINC000006438442 181323516 /nfs/dbraw/zinc/32/35/16/181323516.db2.gz KTAIFQOKKAMUDS-PJQLUOCWSA-N 1 0 230.193 1.313 40 30 BDEBRO C[N@@H+]1CCC[C@@H](C=O)[C@H]1c1cccnc1 ZINC000110754785 369974430 /nfs/dbraw/zinc/97/44/30/369974430.db2.gz KVAYLFGLTIJXOZ-NWDGAFQWSA-N 1 0 204.273 1.663 40 30 BDEBRO C[C@]12CC[C@H](O1)[C@H]1C[N+](C)(CCC#N)C[C@@H]12 ZINC000004803950 384084473 /nfs/dbraw/zinc/08/44/73/384084473.db2.gz IZORIPWHIMIGJJ-BVIXPPBVSA-N 1 0 221.324 1.544 40 30 BDEBRO C[N+](C)(C)c1ccc2c(c1)CCC/C2=N/N ZINC000017106630 384480422 /nfs/dbraw/zinc/48/04/22/384480422.db2.gz FDLBKJYZNRTYHF-SQFISAMPSA-N 1 0 218.324 1.882 40 30 BDEBRO CCN(CC)c1ccc(C=NNC(N)=[NH2+])cc1 ZINC000031518110 385082003 /nfs/dbraw/zinc/08/20/03/385082003.db2.gz USSKVRINIDXTJL-DHDCSXOGSA-N 1 0 233.319 1.350 40 30 BDEBRO C=CCC1([N@H+](CCO)Cc2ccccc2)COC1 ZINC000306145479 385253012 /nfs/dbraw/zinc/25/30/12/385253012.db2.gz GODHKWJVOBFESY-UHFFFAOYSA-N 1 0 247.338 1.826 40 30 BDEBRO CC(C)[N@H+](CCO)Cc1cccc(C#N)c1 ZINC000049857630 387271463 /nfs/dbraw/zinc/27/14/63/387271463.db2.gz WTNIJVIBNAMCHX-UHFFFAOYSA-N 1 0 218.300 1.761 40 30 BDEBRO N#Cc1cccc(C[N@H+]2CC[C@H](O)C2)c1 ZINC000038538870 388404801 /nfs/dbraw/zinc/40/48/01/388404801.db2.gz XHSBPUZJUGKTEG-LBPRGKRZSA-N 1 0 202.257 1.125 40 30 BDEBRO CCOC(=O)CC[N+](=O)Cc1ccccc1 ZINC000104196139 170197824 /nfs/dbraw/zinc/19/78/24/170197824.db2.gz YVMIJWQGWCNHKP-JLHYYAGUSA-N 1 0 221.256 1.569 40 30 BDEBRO CCOC(=O)C[n+]1cc2ccccc2cc1C ZINC000001579151 170234381 /nfs/dbraw/zinc/23/43/81/170234381.db2.gz CWSKEGQOSGZJGO-UHFFFAOYSA-N 1 0 230.287 1.999 40 30 BDEBRO CCCCCCCNC(=O)C[NH2+]C1CC1 ZINC000100889717 324184637 /nfs/dbraw/zinc/18/46/37/324184637.db2.gz LLYMPOKCPRAARF-UHFFFAOYSA-N 1 0 212.337 1.825 40 30 BDEBRO COc1ccc(SC(N(C)C)=[N+](C)C)cc1 ZINC000001615992 342706135 /nfs/dbraw/zinc/70/61/35/342706135.db2.gz PBOSDXVTCOTDEO-UHFFFAOYSA-N 1 0 239.364 1.977 40 30 BDEBRO CC(C)=CCCC(C)C=CN=NC(N)=[NH2+] ZINC000016931528 342917521 /nfs/dbraw/zinc/91/75/21/342917521.db2.gz NMAYRRIAIHEYOJ-WCZATXKWSA-N 1 0 208.309 1.938 40 30 BDEBRO COc1ccc([C@H]2C[NH2+]C[C@@H]2C#N)cc1 ZINC000260030063 343142945 /nfs/dbraw/zinc/14/29/45/343142945.db2.gz ZCTPTWWEYPDCGE-CMPLNLGQSA-N 1 0 202.257 1.522 40 30 BDEBRO N#Cc1ccc(C[N@@H+](CCO)C2CC2)cc1 ZINC000048065320 181102534 /nfs/dbraw/zinc/10/25/34/181102534.db2.gz MWQNRBKPYJFEES-UHFFFAOYSA-N 1 0 216.284 1.515 40 30 BDEBRO N#Cc1ccc(NC(=O)NC2CC[NH2+]CC2)cc1 ZINC000037116580 181118555 /nfs/dbraw/zinc/11/85/55/181118555.db2.gz WHRWDSXWDSGVHY-UHFFFAOYSA-N 1 0 244.298 1.432 40 30 BDEBRO [NH2+]=C(Nc1ncccc1[N+](=O)[O-])NC1CCCC1 ZINC000225240743 181179931 /nfs/dbraw/zinc/17/99/31/181179931.db2.gz LPDKSMBSCUEBAM-UHFFFAOYSA-N 1 0 249.274 1.659 40 30 BDEBRO N[NH+]=C(N)N(Cc1ccccc1)c1ccccc1 ZINC000005934178 181184873 /nfs/dbraw/zinc/18/48/73/181184873.db2.gz DWWJJYKLOVYRIT-UHFFFAOYSA-N 1 0 240.310 1.882 40 30 BDEBRO [NH3+]CCCCC/C(=N/O)c1ccccn1 ZINC000006744298 181373949 /nfs/dbraw/zinc/37/39/49/181373949.db2.gz HENHTLUTWFQJID-KAMYIIQDSA-N 1 0 207.277 1.779 40 30 BDEBRO C=C(C[NH+](C)C)C(=O)c1ccc(OC)cc1 ZINC000053281674 384779119 /nfs/dbraw/zinc/77/91/19/384779119.db2.gz HRGGVRDUIMMKHK-UHFFFAOYSA-N 1 0 219.284 1.996 40 30 BDEBRO C=C(Cl)CNC(=O)[C@H]([NH3+])CC(C)C ZINC000096523453 385264859 /nfs/dbraw/zinc/26/48/59/385264859.db2.gz GQWDGTNVCLYTRC-MRVPVSSYSA-N 1 0 204.701 1.229 40 30 BDEBRO C=C(Cl)CNC(=O)[C@@H]([NH3+])CC(C)C ZINC000096523452 385264933 /nfs/dbraw/zinc/26/49/33/385264933.db2.gz GQWDGTNVCLYTRC-QMMMGPOBSA-N 1 0 204.701 1.229 40 30 BDEBRO CC(C)CNC(=[NH2+])Nc1ccc([N+](=O)[O-])cn1 ZINC000225233264 386178292 /nfs/dbraw/zinc/17/82/92/386178292.db2.gz FIBIMGMGXCXXDY-UHFFFAOYSA-N 1 0 237.263 1.372 40 30 BDEBRO CCCCNC(=[NH2+])Nc1ncccc1[N+](=O)[O-] ZINC000225240415 386178728 /nfs/dbraw/zinc/17/87/28/386178728.db2.gz UIBNLXCAIPCFQD-UHFFFAOYSA-N 1 0 237.263 1.517 40 30 BDEBRO C[C@](O)(C#CC[NH+]1CCCCC1)C1CC1 ZINC000000139698 386598207 /nfs/dbraw/zinc/59/82/07/386598207.db2.gz ZNWJLKMETLCBEK-ZDUSSCGKSA-N 1 0 207.317 1.637 40 30 BDEBRO N#Cc1cccc(CN(CC[NH3+])C2CC2)c1 ZINC000079420726 388694905 /nfs/dbraw/zinc/69/49/05/388694905.db2.gz JPIUGTBFZKUHFA-UHFFFAOYSA-N 1 0 215.300 1.481 40 30 BDEBRO CC[NH+]1CCN(c2ccc(N)cc2C#N)CC1 ZINC000041020161 132348929 /nfs/dbraw/zinc/34/89/29/132348929.db2.gz VMRVPZCOZRAHHA-UHFFFAOYSA-N 1 0 230.315 1.282 40 30 BDEBRO C=CCOC[C@H](O)C[NH+]1CCC(C)CC1 ZINC000001640261 397935634 /nfs/dbraw/zinc/93/56/34/397935634.db2.gz RBGLNWZTHGTSGY-GFCCVEGCSA-N 1 0 213.321 1.282 40 30 BDEBRO C=CCN1C(=O)CCC[C@]12CCC[NH2+]C2 ZINC000306141086 166350619 /nfs/dbraw/zinc/35/06/19/166350619.db2.gz VLAPWRFBKZLYIO-GFCCVEGCSA-N 1 0 208.305 1.307 40 30 BDEBRO CCOC(OCC)/C(C)=N/[N+](C)(C)C ZINC000005048603 170315929 /nfs/dbraw/zinc/31/59/29/170315929.db2.gz KGQNFXXUJCJEON-PKNBQFBNSA-N 1 0 203.306 1.468 40 30 BDEBRO C[N@@H+]1CC[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1 ZINC000096184219 173135333 /nfs/dbraw/zinc/13/53/33/173135333.db2.gz SRMUXSFASIGTPI-LSDHHAIUSA-N 1 0 241.338 1.837 40 30 BDEBRO C[NH+]=C(N)NN=CCOc1ccc(C)cc1 ZINC000006487252 173209569 /nfs/dbraw/zinc/20/95/69/173209569.db2.gz VTSHBBNVMMSSCH-VGOFMYFVSA-N 1 0 220.276 1.103 40 30 BDEBRO COC(=O)C(C)(C)[n+]1c(C)cc(C)cc1C ZINC000001598297 173507137 /nfs/dbraw/zinc/50/71/37/173507137.db2.gz OWIOSQVQXTTYCH-UHFFFAOYSA-N 1 0 222.308 1.807 40 30 BDEBRO COC(=O)C[N@@+]1(C)CCCC[C@@H]1c1cccnc1 ZINC000248164429 262785383 /nfs/dbraw/zinc/78/53/83/262785383.db2.gz YYMXZRNCLKLICR-CZUORRHYSA-N 1 0 249.334 1.926 40 30 BDEBRO CC1CCN(c2[nH+]c(N)cc(N)c2C#N)CC1 ZINC000044018788 349728176 /nfs/dbraw/zinc/72/81/76/349728176.db2.gz QQXRNTDAAVMGHT-UHFFFAOYSA-N 1 0 231.303 1.354 40 30 BDEBRO OC[C@H]1CCCC[N@@H+]1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016138009 136274996 /nfs/dbraw/zinc/27/49/96/136274996.db2.gz NNCGJXHCTDUHAH-UQOJHRKSSA-N 1 0 238.331 1.462 40 30 BDEBRO [NH3+]Cc1cccc(C#CCN2CCCC2=O)c1 ZINC000585145496 344179222 /nfs/dbraw/zinc/17/92/22/344179222.db2.gz XWCDSAHDAUMRPX-UHFFFAOYSA-N 1 0 228.295 1.119 40 30 BDEBRO CCN(Cc1cccc(C#N)c1)C(=O)[C@H](C)[NH3+] ZINC000079420920 344181530 /nfs/dbraw/zinc/18/15/30/344181530.db2.gz WDNNRWBUIPCLAU-JTQLQIEISA-N 1 0 231.299 1.254 40 30 BDEBRO CCn1c(C#N)cc(N)c1N1CC[NH+](CC)CC1 ZINC000225869501 345461744 /nfs/dbraw/zinc/46/17/44/345461744.db2.gz CGQUKDOCJOACFS-UHFFFAOYSA-N 1 0 247.346 1.104 40 30 BDEBRO Cc1cccc(NC(=O)C[n+]2ccccc2)c1 ZINC000004967386 179128654 /nfs/dbraw/zinc/12/86/54/179128654.db2.gz FHWIHNSUPQLRHZ-UHFFFAOYSA-O 1 0 227.287 1.921 40 30 BDEBRO CCN(Cc1ccc(C#N)cc1)C(=O)[C@H](C)[NH3+] ZINC000079420533 370656838 /nfs/dbraw/zinc/65/68/38/370656838.db2.gz KYESCBCSOIPVPX-JTQLQIEISA-N 1 0 231.299 1.254 40 30 BDEBRO COc1ccccc1[C@@H]1C[NH2+]C[C@@H]1C#N ZINC000210855717 350705692 /nfs/dbraw/zinc/70/56/92/350705692.db2.gz GPLOSSYCJUSKSM-GXSJLCMTSA-N 1 0 202.257 1.522 40 30 BDEBRO N#Cc1cccc(CN2CCC[C@H]([NH3+])C2)c1 ZINC000034566313 188233315 /nfs/dbraw/zinc/23/33/15/188233315.db2.gz IWDDVYRXVVCAAN-ZDUSSCGKSA-N 1 0 215.300 1.481 40 30 BDEBRO CCO/N=C(/C)CSC1=[NH+]CCN1 ZINC000006385474 188278261 /nfs/dbraw/zinc/27/82/61/188278261.db2.gz OYTDNEHUJRPZOV-XFFZJAGNSA-N 1 0 201.295 1.091 40 30 BDEBRO C=CCn1c(C#N)ccc1Cn1ccnc1 ZINC000078404676 188259290 /nfs/dbraw/zinc/25/92/90/188259290.db2.gz KQKUSPFQZDNOCI-UHFFFAOYSA-N 1 0 212.256 1.791 40 30 BDEBRO CC(=O)N1CCc2cc(C[C@@H](C)[NH3+])cc(C#N)c21 ZINC000059073230 188359817 /nfs/dbraw/zinc/35/98/17/188359817.db2.gz MCRFLQWSKTXBBS-SECBINFHSA-N 1 0 243.310 1.357 40 30 BDEBRO N/[NH+]=C1/c2ccccc2-c2cccc(N)c21 ZINC000104102099 181185010 /nfs/dbraw/zinc/18/50/10/181185010.db2.gz RXPWQFKMLVAMJE-SSZFMOIBSA-N 1 0 209.252 1.960 40 30 BDEBRO C#CC[N@@H+](C)Cc1ccc2c(c1)OCO2 ZINC000032154613 356696927 /nfs/dbraw/zinc/69/69/27/356696927.db2.gz SGRNTWZMVNGHLS-UHFFFAOYSA-N 1 0 203.241 1.480 40 30 BDEBRO N#C[C@H]1C[NH2+]C[C@H]1c1ccc(Br)o1 ZINC000238009491 360392208 /nfs/dbraw/zinc/39/22/08/360392208.db2.gz DYOLVNIOYMTSKS-NKWVEPMBSA-N 1 0 241.088 1.869 40 30 BDEBRO O=C(C[N+]12CCC(CC1)[C@H](O)C2)c1ccccc1 ZINC000001742418 182032124 /nfs/dbraw/zinc/03/21/24/182032124.db2.gz GVQSPYLBWQMPPV-OGVSOVDVSA-N 1 0 246.330 1.471 40 30 BDEBRO Cc1ccc(OCCN=NC(N)=[NH2+])cc1C ZINC000005760598 384130801 /nfs/dbraw/zinc/13/08/01/384130801.db2.gz CAFPVWIPCIIPAV-RZNTYIFUSA-N 1 0 220.276 1.151 40 30 BDEBRO C=CCn1ncc(C[N@@H+]2CC[C@@H](CO)C2)c1C ZINC000013570104 385352214 /nfs/dbraw/zinc/35/22/14/385352214.db2.gz YXZQJXLLNFZGAX-GFCCVEGCSA-N 1 0 235.331 1.192 40 30 BDEBRO CC[N@@H+]1CCc2nc(Cl)c(C#N)cc2C1 ZINC000062720767 388655598 /nfs/dbraw/zinc/65/55/98/388655598.db2.gz JJNOSFBCPPJWNM-UHFFFAOYSA-N 1 0 221.691 1.985 40 30 BDEBRO C[C@H]([NH3+])C(=O)N(Cc1ccccc1C#N)C1CC1 ZINC000079420335 388694623 /nfs/dbraw/zinc/69/46/23/388694623.db2.gz DBQBXYUWXVSGOT-JTQLQIEISA-N 1 0 243.310 1.396 40 30 BDEBRO C(=NNC1=[NH+]CCN1)c1ccnc2ccccc12 ZINC000001609406 166229832 /nfs/dbraw/zinc/22/98/32/166229832.db2.gz VNMIEIYSZTVQEP-RQZCQDPDSA-N 1 0 239.282 1.118 40 30 BDEBRO CCOC(=O)C=C(C)N[NH+]=C(N)c1ccccc1 ZINC000005457476 170188675 /nfs/dbraw/zinc/18/86/75/170188675.db2.gz AZVYLIXCUYABJX-XNTDXEJSSA-N 1 0 247.298 1.721 40 30 BDEBRO C[NH+](C)CC#Cc1cccc(C=NO)c1 ZINC000255004311 524041899 /nfs/dbraw/zinc/04/18/99/524041899.db2.gz YNDFBDFNMLUKBY-UHFFFAOYSA-N 1 0 202.257 1.408 40 30 BDEBRO CC[N+](CC)(CC)CC(=O)NCc1ccco1 ZINC000001737771 342711752 /nfs/dbraw/zinc/71/17/52/342711752.db2.gz VSBRGHNESYSJJU-UHFFFAOYSA-O 1 0 239.339 1.772 40 30 BDEBRO C=CCOc1ccc(C[NH2+]CCO)cc1 ZINC000006856069 342784933 /nfs/dbraw/zinc/78/49/33/342784933.db2.gz PFNKUOGYICFUHL-UHFFFAOYSA-N 1 0 207.273 1.333 40 30 BDEBRO c1ccc(CC[N@@H+]2CC[C@H]3O[C@H]3C2)cc1 ZINC000242688424 259326178 /nfs/dbraw/zinc/32/61/78/259326178.db2.gz VPVIXOOQCRNCHK-OLZOCXBDSA-N 1 0 203.285 1.702 40 30 BDEBRO COC(=O)[C@@H]1C[NH2+]C[C@H]1c1ccccc1C#N ZINC000056958572 349824522 /nfs/dbraw/zinc/82/45/22/349824522.db2.gz ZIIAJWIJCRPMII-NWDGAFQWSA-N 1 0 230.267 1.034 40 30 BDEBRO C=CC[N+]1(CCN2CCOCC2)CCCCC1 ZINC000001562275 187712895 /nfs/dbraw/zinc/71/28/95/187712895.db2.gz VRUQICDJHAXTGY-UHFFFAOYSA-N 1 0 239.383 1.505 40 30 BDEBRO N#Cc1cccc(CN(C(=O)C[NH3+])C2CC2)c1 ZINC000079420871 188292164 /nfs/dbraw/zinc/29/21/64/188292164.db2.gz YLDUFAUEVMGINU-UHFFFAOYSA-N 1 0 229.283 1.008 40 30 BDEBRO N#Cc1ccccc1C(=O)N1CCC([NH3+])CC1 ZINC000067801139 188305219 /nfs/dbraw/zinc/30/52/19/188305219.db2.gz HADASMFVCVQEGI-UHFFFAOYSA-N 1 0 229.283 1.122 40 30 BDEBRO C[NH+]=C(N[C@H]1C[C@H]1C)N1CCC(C)CC1 ZINC000073461204 188307437 /nfs/dbraw/zinc/30/74/37/188307437.db2.gz LDEJWQDVKZDZDJ-MNOVXSKESA-N 1 0 209.337 1.702 40 30 BDEBRO N#Cc1cccc(C[N@H+]2CC[C@H]3NC(=O)C[C@@H]32)c1 ZINC000096183744 188321694 /nfs/dbraw/zinc/32/16/94/188321694.db2.gz OVNLZVYUXONNGM-OLZOCXBDSA-N 1 0 241.294 1.021 40 30 BDEBRO N#Cc1ccc(CN2CC[C@H]([NH3+])C2)cc1 ZINC000038538969 181105570 /nfs/dbraw/zinc/10/55/70/181105570.db2.gz FOYCHATVXPUPHY-LBPRGKRZSA-N 1 0 201.273 1.091 40 30 BDEBRO N#Cc1ccccc1CN(CC[NH3+])C1CC1 ZINC000079420177 181145862 /nfs/dbraw/zinc/14/58/62/181145862.db2.gz LONKBNMDLKLMSY-UHFFFAOYSA-N 1 0 215.300 1.481 40 30 BDEBRO N#Cc1cccc(CN2CCC[NH2+]CC2)c1 ZINC000019366970 371134702 /nfs/dbraw/zinc/13/47/02/371134702.db2.gz LENWKBDZQDPQAC-UHFFFAOYSA-N 1 0 215.300 1.354 40 30 BDEBRO C=CC[NH2+]Cc1cc(OC)c(OC)c(OC)c1 ZINC000008469952 384202369 /nfs/dbraw/zinc/20/23/69/384202369.db2.gz QPCCNXISNYIUGC-UHFFFAOYSA-N 1 0 237.299 1.988 40 30 BDEBRO CC(=CCc1ccccc1O)N=NC(N)=[NH2+] ZINC000008618525 384205538 /nfs/dbraw/zinc/20/55/38/384205538.db2.gz LOZRYJJTPFMLME-PMAMELDRSA-N 1 0 218.260 1.264 40 30 BDEBRO [NH3+]C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000005411243 385032603 /nfs/dbraw/zinc/03/26/03/385032603.db2.gz ZEEMDIXYCUOCAK-REOHCLBHSA-N 1 0 229.095 1.139 40 30 BDEBRO CN(Cc1ccc(C#N)cc1)[C@H]1CCC[NH2+]C1 ZINC000085332579 385141963 /nfs/dbraw/zinc/14/19/63/385141963.db2.gz JAYHPSZFXICUQE-AWEZNQCLSA-N 1 0 229.327 1.742 40 30 BDEBRO CC(C)n1c(C#N)cc(N)c1N1CC[NH+](C)CC1 ZINC000225868974 386223986 /nfs/dbraw/zinc/22/39/86/386223986.db2.gz LHCZOSXTVKJVBS-UHFFFAOYSA-N 1 0 247.346 1.275 40 30 BDEBRO C=CCOCc1ncn2c1C[NH2+]CCC2 ZINC000306140858 387071878 /nfs/dbraw/zinc/07/18/78/387071878.db2.gz VFLSMFXIRAZLTN-UHFFFAOYSA-N 1 0 207.277 1.079 40 30 BDEBRO Cc1c(O)cccc1C(=O)C[n+]1ccccc1 ZINC000001693861 177623138 /nfs/dbraw/zinc/62/31/38/177623138.db2.gz GHZXDSYJCCQETG-UHFFFAOYSA-O 1 0 228.271 1.871 40 30 BDEBRO COC(=O)C[N+]1(Cc2ccco2)CCCCC1 ZINC000005027573 134808007 /nfs/dbraw/zinc/80/80/07/134808007.db2.gz NIYBJVCTTBBCBG-UHFFFAOYSA-N 1 0 238.307 1.953 40 30 BDEBRO N#Cc1ccc(CN2CC[C@]3(CC[NH2+]C3)C2)cc1 ZINC000261582848 135224076 /nfs/dbraw/zinc/22/40/76/135224076.db2.gz RKRBWCUSQPTWRH-HNNXBMFYSA-N 1 0 241.338 1.744 40 30 BDEBRO CCCc1nnc(NC(=O)C[NH3+])s1 ZINC000031959157 398063841 /nfs/dbraw/zinc/06/38/41/398063841.db2.gz QMACHNIMSONGHN-UHFFFAOYSA-N 1 0 200.267 1.037 40 30 BDEBRO C(=NNC1=[NH+]CCN1)c1c[nH]c2ccccc12 ZINC000001589422 166230028 /nfs/dbraw/zinc/23/00/28/166230028.db2.gz AVIFMZKLLZXFKS-LZYBPNLTSA-N 1 0 227.271 1.051 40 30 BDEBRO C=CCOC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000001640255 166421537 /nfs/dbraw/zinc/42/15/37/166421537.db2.gz HNETUZWEGUBQHT-CYBMUJFWSA-N 1 0 227.348 1.814 40 30 BDEBRO c1ccc(C[N@@H+]2CC[C@@H]([C@@H]3CO3)C2)cc1 ZINC000217533604 411181266 /nfs/dbraw/zinc/18/12/66/411181266.db2.gz IUMMLOACSOTXSI-OLZOCXBDSA-N 1 0 203.285 1.907 40 30 BDEBRO CCOC(=O)[C@@]1(C)O[C@@]12C[C@H](C)[N@H+](C)C[C@@H]2C ZINC000005253532 170262698 /nfs/dbraw/zinc/26/26/98/170262698.db2.gz NUSPFIPXZQKSOH-YRRQLQLVSA-N 1 0 241.331 1.437 40 30 BDEBRO C[N@@H+]1CCc2nc(Cl)c(C#N)cc2C1 ZINC000062720764 173173577 /nfs/dbraw/zinc/17/35/77/173173577.db2.gz HUNBSCGFAVDODA-UHFFFAOYSA-N 1 0 207.664 1.595 40 30 BDEBRO C[C@@H]1CN(Cc2ccccc2C#N)CC[NH2+]1 ZINC000083814659 176307713 /nfs/dbraw/zinc/30/77/13/176307713.db2.gz IVWBDWLKYZAMHT-LLVKDONJSA-N 1 0 215.300 1.352 40 30 BDEBRO CC(C)(C)OCCn1cc(C#CC[NH3+])cn1 ZINC000585142787 491126366 /nfs/dbraw/zinc/12/63/66/491126366.db2.gz XJWHACQPVISTCA-UHFFFAOYSA-N 1 0 221.304 1.008 40 30 BDEBRO Cc1ccc(C(=NNC(N)=[NH2+])C2CC2)cc1 ZINC000017328620 178350926 /nfs/dbraw/zinc/35/09/26/178350926.db2.gz WNKQYSBHLXFGPI-RVDMUPIBSA-N 1 0 216.288 1.383 40 30 BDEBRO CC(=NNC(N)=[NH2+])c1cccc2ccccc21 ZINC000006184977 342774666 /nfs/dbraw/zinc/77/46/66/342774666.db2.gz SNOJAFDAVAHMHS-SXGWCWSVSA-N 1 0 226.283 1.837 40 30 BDEBRO CC[NH+]1CCN(c2ncc(C#N)cc2C)CC1 ZINC000072222579 259320970 /nfs/dbraw/zinc/32/09/70/259320970.db2.gz XMTUSDXRTLGXCK-UHFFFAOYSA-N 1 0 230.315 1.404 40 30 BDEBRO C[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]2O[C@H]21 ZINC000252506368 259325937 /nfs/dbraw/zinc/32/59/37/259325937.db2.gz WAJZNQCSIZHBAX-RTXFEEFZSA-N 1 0 203.285 1.906 40 30 BDEBRO N#C[C@@H]1C[NH2+]C[C@@H]1c1ccc2c(c1)CCO2 ZINC000409422286 343813435 /nfs/dbraw/zinc/81/34/35/343813435.db2.gz DQEWVZGWZLJDMO-VXGBXAGGSA-N 1 0 214.268 1.448 40 30 BDEBRO [NH3+]CC#Cc1ncccc1C(F)(F)F ZINC000585144861 343880116 /nfs/dbraw/zinc/88/01/16/343880116.db2.gz KGPWNLGMAVNZTF-UHFFFAOYSA-N 1 0 200.163 1.411 40 30 BDEBRO [NH3+]Cc1cccc(C#CCn2cccn2)c1 ZINC000585145168 344179934 /nfs/dbraw/zinc/17/99/34/344179934.db2.gz FSTNAPHDOJELSK-UHFFFAOYSA-N 1 0 211.268 1.394 40 30 BDEBRO C=CC[N+]1(CC=C)C[C@@H](C)[C@@H](O)C[C@@H]1C ZINC000004837170 346252963 /nfs/dbraw/zinc/25/29/63/346252963.db2.gz HXYOEAIXJQKOJY-AGIUHOORSA-N 1 0 210.341 1.964 40 30 BDEBRO C=C[C@H]1[C@H](C(=O)Nc2ccccc2)C[N@H+]1C ZINC000001692654 355910243 /nfs/dbraw/zinc/91/02/43/355910243.db2.gz IRXXHPHZAMIKON-NEPJUHHUSA-N 1 0 216.284 1.741 40 30 BDEBRO CC(=CCc1ccc(C)cc1)N=NC(N)=[NH2+] ZINC000004760431 384081552 /nfs/dbraw/zinc/08/15/52/384081552.db2.gz LUFUZJNMIFRAAE-GQPSQLHCSA-N 1 0 216.288 1.867 40 30 BDEBRO COC(=O)c1cc(C=[N+](C)C)c(N(C)C)s1 ZINC000016186291 384452637 /nfs/dbraw/zinc/45/26/37/384452637.db2.gz VCPBPCFRSBAVFC-UHFFFAOYSA-N 1 0 241.336 1.292 40 30 BDEBRO CC(C)N(Cc1ccccc1C#N)C(=O)[C@H](C)[NH3+] ZINC000079420309 388695208 /nfs/dbraw/zinc/69/52/08/388695208.db2.gz ZVXSEFSDQCDJOW-NSHDSACASA-N 1 0 245.326 1.642 40 30 BDEBRO CN(C)/N=C\c1ccc([N+](C)(C)C)cc1 ZINC000005351414 172353715 /nfs/dbraw/zinc/35/37/15/172353715.db2.gz VWAICDVDXZSRPZ-RAXLEYEMSA-N 1 0 206.313 1.779 40 30 BDEBRO COc1cc(C[N+](=O)C(C)(C)CO)ccc1O ZINC000001871509 174940990 /nfs/dbraw/zinc/94/09/90/174940990.db2.gz YNXVSTQZQMXNAJ-QPEQYQDCSA-N 1 0 239.271 1.101 40 30 BDEBRO Cc1ccc(C(=O)C[n+]2ccccc2)c(O)c1 ZINC000001640801 342706888 /nfs/dbraw/zinc/70/68/88/342706888.db2.gz JTGVPXKYHZFELY-UHFFFAOYSA-O 1 0 228.271 1.871 40 30 BDEBRO CCCCC(=NNC(N)=[NH2+])c1ccc(F)cc1 ZINC000017327438 342923475 /nfs/dbraw/zinc/92/34/75/342923475.db2.gz DFCSMZLIPXUWKR-WJDWOHSUSA-N 1 0 236.294 1.993 40 30 BDEBRO COc1cccc([C@H]2C[NH2+]C[C@H]2C#N)c1 ZINC000259828736 343139222 /nfs/dbraw/zinc/13/92/22/343139222.db2.gz JSEJIBRRSDDEGN-ZYHUDNBSSA-N 1 0 202.257 1.522 40 30 BDEBRO CCOc1ccc([C@@H]2C[NH2+]C[C@H]2C#N)cc1 ZINC000409422275 343813399 /nfs/dbraw/zinc/81/33/99/343813399.db2.gz DMLKHJRPBMCSBK-YPMHNXCESA-N 1 0 216.284 1.912 40 30 BDEBRO CC1(C)CC(Cn2cc(C#CC[NH3+])cn2)C1 ZINC000585143074 344178660 /nfs/dbraw/zinc/17/86/60/344178660.db2.gz SGVWMMWRIQWLBT-UHFFFAOYSA-N 1 0 217.316 1.630 40 30 BDEBRO CCCCCOc1ccc(C=NNC(N)=[NH2+])cc1 ZINC000033961316 350251657 /nfs/dbraw/zinc/25/16/57/350251657.db2.gz CFNOSYVFYPBETC-MHWRWJLKSA-N 1 0 248.330 1.863 40 30 BDEBRO N#Cc1cccc(N2C[C@@]3(CC[NH2+]C3)CC2=O)c1 ZINC000096238871 181140261 /nfs/dbraw/zinc/14/02/61/181140261.db2.gz JHHPPYQMEFEWMS-AWEZNQCLSA-N 1 0 241.294 1.275 40 30 BDEBRO N#Cc1ccccc1CN[C@@H]1CCC[NH2+]C1 ZINC000079439228 181144901 /nfs/dbraw/zinc/14/49/01/181144901.db2.gz JUUBZGPTPSYLRC-CYBMUJFWSA-N 1 0 215.300 1.400 40 30 BDEBRO N#Cc1ccccc1CNC[C@H]1CCC[NH2+]C1 ZINC000085332575 181145276 /nfs/dbraw/zinc/14/52/76/181145276.db2.gz JHTSQABMYRMLJI-LBPRGKRZSA-N 1 0 229.327 1.647 40 30 BDEBRO [NH2+]=C(NCc1ccccc1)c1cccnc1 ZINC000078400866 181180270 /nfs/dbraw/zinc/18/02/70/181180270.db2.gz BEUKXNCHYJJLMW-UHFFFAOYSA-N 1 0 211.268 1.987 40 30 BDEBRO NC(=[NH2+])NN=C(c1ccc(F)cc1)C1CC1 ZINC000004804253 181188499 /nfs/dbraw/zinc/18/84/99/181188499.db2.gz LNAQGHRFQOUMMN-XNTDXEJSSA-N 1 0 220.251 1.423 40 30 BDEBRO CNC(=[NH2+])Nc1nc(C)c2cc(C)ccc2n1 ZINC000072406608 368411510 /nfs/dbraw/zinc/41/15/10/368411510.db2.gz ZAIODKBEVWXXHC-UHFFFAOYSA-N 1 0 229.287 1.412 40 30 BDEBRO Cc1ccc(C)c(C(=NNC(N)=[NH2+])C2CC2)c1 ZINC000003954134 384032873 /nfs/dbraw/zinc/03/28/73/384032873.db2.gz HYZKCQQQYGSTHR-FOWTUZBSSA-N 1 0 230.315 1.901 40 30 in-vitro BDEBRO CN(C)/C=[NH+]/C1=CC=CC2=NSN[C@H]21 ZINC000409415854 384271718 /nfs/dbraw/zinc/27/17/18/384271718.db2.gz JHUBEAULIJVGDY-CMWXKVOJSA-N 1 0 207.282 1.021 40 30 BDEBRO C=CCOC[C@]12CCCO[C@@H]1CC[NH2+]C2 ZINC000306143161 387068722 /nfs/dbraw/zinc/06/87/22/387068722.db2.gz XUWIOPKATHKKNQ-VXGBXAGGSA-N 1 0 211.305 1.348 40 30 BDEBRO COC(=O)C1=C(O)C=C([NH+]2CCCC2)C[C@H]1C ZINC000005369335 387496783 /nfs/dbraw/zinc/49/67/83/387496783.db2.gz LWAWNYQOTFYULG-SKDRFNHKSA-N 1 0 237.299 1.364 40 30 BDEBRO CN(Cc1ccccc1C#N)C1CC[NH2+]CC1 ZINC000036300903 387906345 /nfs/dbraw/zinc/90/63/45/387906345.db2.gz KZKHOYZCADJOQV-UHFFFAOYSA-N 1 0 229.327 1.742 40 30 BDEBRO N#Cc1cc(F)c(O[C@@H]2CC[NH2+]C2)cc1F ZINC000242688349 388400377 /nfs/dbraw/zinc/40/03/77/388400377.db2.gz VNKJLHANFWLTJB-MRVPVSSYSA-N 1 0 224.210 1.577 40 30 BDEBRO COC(=O)[C@@H]1C[NH2+]C[C@H]1c1ccc(C#N)cc1 ZINC000056958589 388614822 /nfs/dbraw/zinc/61/48/22/388614822.db2.gz ZDBJRAVHOPFWTB-NWDGAFQWSA-N 1 0 230.267 1.034 40 30 BDEBRO CNC(=O)Oc1cccc([NH+]=CN(C)C)c1 ZINC000255999521 135098932 /nfs/dbraw/zinc/09/89/32/135098932.db2.gz RMFNNCGOSPBBAD-UHFFFAOYSA-N 1 0 221.260 1.626 40 30 BDEBRO C(=NNC1=[NH+]CCN1)c1ccnc2ccccc12 ZINC000031793895 166229968 /nfs/dbraw/zinc/22/99/68/166229968.db2.gz VNMIEIYSZTVQEP-MFOYZWKCSA-N 1 0 239.282 1.118 40 30 BDEBRO C=CCN1C(=O)CC[C@@]12CCC[NH2+]CC2 ZINC000306141758 166350609 /nfs/dbraw/zinc/35/06/09/166350609.db2.gz WFPVRGJGHPXAEM-GFCCVEGCSA-N 1 0 208.305 1.307 40 30 BDEBRO COc1ccc(C[C@@H](C#N)C[NH3+])cc1OC ZINC000214962408 411510243 /nfs/dbraw/zinc/51/02/43/411510243.db2.gz IIIMPZWTLFVSNM-SNVBAGLBSA-N 1 0 220.272 1.345 40 30 BDEBRO COCC/[NH+]=C/c1ccc(N(C)C)cc1 ZINC000017023748 174083515 /nfs/dbraw/zinc/08/35/15/174083515.db2.gz PGYOHDPNQWAZSU-JLHYYAGUSA-N 1 0 206.289 1.818 40 30 BDEBRO COc1ccccc1-[n+]1ccn(C)c1/C=N\O ZINC000017888357 175308481 /nfs/dbraw/zinc/30/84/81/175308481.db2.gz HMKYQGKJWXBJRT-UHFFFAOYSA-O 1 0 232.263 1.119 40 30 BDEBRO C[C@H]1C[NH2+]CCN1Cc1ccc(C#N)cc1 ZINC000054373122 177284181 /nfs/dbraw/zinc/28/41/81/177284181.db2.gz FKLWAIWYJLAOMV-NSHDSACASA-N 1 0 215.300 1.352 40 30 BDEBRO C#CCOC[C@@H](O)C[NH2+]C(C)(C)CC(C)(C)C ZINC000096305982 517306432 /nfs/dbraw/zinc/30/64/32/517306432.db2.gz LMQPIYCHWASZDZ-LBPRGKRZSA-N 1 0 241.375 1.802 40 30 BDEBRO Nc1cc[n+](CC(=O)c2cccs2)cc1 ZINC000020096215 527463891 /nfs/dbraw/zinc/46/38/91/527463891.db2.gz NWWMVGPDWIMJRM-UHFFFAOYSA-O 1 0 219.289 1.501 40 30 BDEBRO Cc1ccc(C(=NNC(N)=[NH2+])C2CC2)cc1C ZINC000006522822 178351379 /nfs/dbraw/zinc/35/13/79/178351379.db2.gz KDLMYAGPPDXGSK-FOWTUZBSSA-N 1 0 230.315 1.691 40 30 BDEBRO N[NH+]=C1c2cc(N)ccc2-c2ccc(N)cc21 ZINC000001710692 342710736 /nfs/dbraw/zinc/71/07/36/342710736.db2.gz JUOVUWRNZBYMJJ-UHFFFAOYSA-N 1 0 224.267 1.543 40 30 BDEBRO C[C@@]12CC[C@@H](O1)[C@H]1C[N+](C)(CCC#N)C[C@@H]12 ZINC000004803948 342752363 /nfs/dbraw/zinc/75/23/63/342752363.db2.gz IZORIPWHIMIGJJ-HXMBFPRCSA-N 1 0 221.324 1.544 40 30 BDEBRO CC[NH+]1CCN(c2cc(C)c(/C=N/O)cn2)CC1 ZINC000072223618 259321560 /nfs/dbraw/zinc/32/15/60/259321560.db2.gz RFZFSLUFCUGBSS-XNTDXEJSSA-N 1 0 248.330 1.340 40 30 BDEBRO N#C[C@@H]1C[NH2+]C[C@@H]1c1ccc2c(c1)OCO2 ZINC000259846029 343139317 /nfs/dbraw/zinc/13/93/17/343139317.db2.gz QXIMYRMWGKAGJF-NXEZZACHSA-N 1 0 216.240 1.242 40 30 BDEBRO CCOc1ccc([C@@H]2C[NH2+]C[C@@H]2C#N)cc1 ZINC000409422272 343813289 /nfs/dbraw/zinc/81/32/89/343813289.db2.gz DMLKHJRPBMCSBK-AAEUAGOBSA-N 1 0 216.284 1.912 40 30 BDEBRO [NH3+]CC#Cc1cnn(CCCc2ccccc2)c1 ZINC000585142895 343877706 /nfs/dbraw/zinc/87/77/06/343877706.db2.gz HLPBRFJFRCYNMG-UHFFFAOYSA-N 1 0 239.322 1.826 40 30 BDEBRO [NH3+]CC#Cc1cc(C(F)(F)F)ccn1 ZINC000585144885 343880038 /nfs/dbraw/zinc/88/00/38/343880038.db2.gz LYERAKCZTNSEHB-UHFFFAOYSA-N 1 0 200.163 1.411 40 30 BDEBRO N#Cc1ccc(CN[C@H]2CCC[NH2+]C2)cc1 ZINC000043327118 181110329 /nfs/dbraw/zinc/11/03/29/181110329.db2.gz UMYBFQAIEMSSQO-ZDUSSCGKSA-N 1 0 215.300 1.400 40 30 BDEBRO N#Cc1cccc(C(=O)NC2CC[NH2+]CC2)c1 ZINC000037116523 181136105 /nfs/dbraw/zinc/13/61/05/181136105.db2.gz KSBSZPHGGWNTNV-UHFFFAOYSA-N 1 0 229.283 1.040 40 30 BDEBRO N#C[C@@H]1C[NH2+]C[C@@H]1c1ccc(Br)o1 ZINC000238013082 360411547 /nfs/dbraw/zinc/41/15/47/360411547.db2.gz DYOLVNIOYMTSKS-RQJHMYQMSA-N 1 0 241.088 1.869 40 30 BDEBRO N#Cc1cccc(CNC2CC[NH2+]CC2)c1 ZINC000038041476 364556093 /nfs/dbraw/zinc/55/60/93/364556093.db2.gz YXFRKRGITDTWPE-UHFFFAOYSA-N 1 0 215.300 1.400 40 30 BDEBRO CC(=O)/C(=C/c1ccco1)C(=O)CC[NH+](C)C ZINC000001589322 383910497 /nfs/dbraw/zinc/91/04/97/383910497.db2.gz NHLQUGRRMPYAOO-XFXZXTDPSA-N 1 0 235.283 1.773 40 30 BDEBRO C[n+]1ccccc1C=NNc1ccccc1 ZINC000005119140 384099927 /nfs/dbraw/zinc/09/99/27/384099927.db2.gz XNSSCHNKXVNFBD-UHFFFAOYSA-O 1 0 212.276 1.957 40 30 BDEBRO C[NH+](C)CCCN[C@@H](CC#N)CCC#N ZINC000001614943 384422786 /nfs/dbraw/zinc/42/27/86/384422786.db2.gz FSQFEECLDARRLK-LLVKDONJSA-N 1 0 208.309 1.114 40 30 BDEBRO [NH3+]C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000001700666 384448862 /nfs/dbraw/zinc/44/88/62/384448862.db2.gz ZEEMDIXYCUOCAK-UWTATZPHSA-N 1 0 229.095 1.139 40 30 BDEBRO C[N+](C)(C)c1ccc(/C(C#N)=N\[O-])cc1 ZINC000017024340 384479585 /nfs/dbraw/zinc/47/95/85/384479585.db2.gz VIOVZYCFVUICLE-QBFSEMIESA-O 1 0 204.253 1.585 40 30 BDEBRO CCCNC(=S)NCC[NH+]1CCCCC1 ZINC000008772931 385275984 /nfs/dbraw/zinc/27/59/84/385275984.db2.gz ZRZAWAMAKUPHPI-UHFFFAOYSA-N 1 0 229.393 1.758 40 30 BDEBRO CCCNC(=[NH2+])Nc1ccc([N+](=O)[O-])cn1 ZINC000225233214 386178546 /nfs/dbraw/zinc/17/85/46/386178546.db2.gz LHOSKKFHMOHXIB-UHFFFAOYSA-N 1 0 223.236 1.126 40 30 BDEBRO N#Cc1ccc(C[N@H+]2CCCC[C@@H]2CO)cc1 ZINC000042222030 388274278 /nfs/dbraw/zinc/27/42/78/388274278.db2.gz SOHDKKWGVWTHRS-CQSZACIVSA-N 1 0 230.311 1.905 40 30 BDEBRO CC[NH+](CC)CC#C[C@@](C)(CC)OCCO ZINC000003040291 388361497 /nfs/dbraw/zinc/36/14/97/388361497.db2.gz UIGQKDZKGMJFIW-CYBMUJFWSA-N 1 0 227.348 1.509 40 30 BDEBRO C(OC[C@H]1CCC[N@@H+]2CCCC[C@H]12)[C@H]1CO1 ZINC000242688120 388400879 /nfs/dbraw/zinc/40/08/79/388400879.db2.gz VGHVJYWAZOHUPH-FRRDWIJNSA-N 1 0 225.332 1.666 40 30 BDEBRO N#Cc1ccc(N2CCC(C[NH3+])CC2)cc1 ZINC000044514634 132224869 /nfs/dbraw/zinc/22/48/69/132224869.db2.gz ZXSNMIVPHNSVRN-UHFFFAOYSA-N 1 0 215.300 1.733 40 30 BDEBRO C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@@H+]2CC1CC1 ZINC000096055624 166351468 /nfs/dbraw/zinc/35/14/68/166351468.db2.gz JMBALFCEJXDGCM-NWDGAFQWSA-N 1 0 220.316 1.258 40 30 BDEBRO C=CCN1CC[NH2+]C[C@H]1c1ccc(OC)cc1 ZINC000257279182 166355199 /nfs/dbraw/zinc/35/51/99/166355199.db2.gz OFKAFRFRUGXPCH-AWEZNQCLSA-N 1 0 232.327 1.828 40 30 BDEBRO C=CCNC(=S)NCCC[NH+](CC)CC ZINC000006462740 166395479 /nfs/dbraw/zinc/39/54/79/166395479.db2.gz SMUSRSDHBDPLBK-UHFFFAOYSA-N 1 0 229.393 1.368 40 30 BDEBRO CCC(=NNC(N)=[NH2+])c1ccc(F)cc1 ZINC000017327645 167818891 /nfs/dbraw/zinc/81/88/91/167818891.db2.gz WYJVUIHLLAFKMP-ZROIWOOFSA-N 1 0 208.240 1.423 40 30 BDEBRO CNC(=O)Oc1cccc(/[NH+]=C\N(C)C)c1 ZINC000100112381 173293481 /nfs/dbraw/zinc/29/34/81/173293481.db2.gz RMFNNCGOSPBBAD-JYRVWZFOSA-N 1 0 221.260 1.626 40 30 BDEBRO O=C(O[n+]1ccccc1)c1ccccc1 ZINC000001662585 342707272 /nfs/dbraw/zinc/70/72/72/342707272.db2.gz IQYRRDZZXXKMAN-UHFFFAOYSA-N 1 0 200.217 1.243 40 30 BDEBRO Cc1cc(N2CC[NH+](C(C)C)CC2)ncc1C#N ZINC000072223699 259321516 /nfs/dbraw/zinc/32/15/16/259321516.db2.gz OPDTWMXHRYMLEF-UHFFFAOYSA-N 1 0 244.342 1.792 40 30 BDEBRO CN(C)c1ccc(/C=[NH+]/CCCO)cc1 ZINC000018011420 342930515 /nfs/dbraw/zinc/93/05/15/342930515.db2.gz NJJCIINAJQNSEH-JLHYYAGUSA-N 1 0 206.289 1.554 40 30 BDEBRO N#C[C@@H]1CC[C@@H]([NH2+]C[C@@H](O)C2CCC2)C1 ZINC000331944068 136263312 /nfs/dbraw/zinc/26/33/12/136263312.db2.gz HVGHXPWAJRZZGY-YUSALJHKSA-N 1 0 208.305 1.429 40 30 BDEBRO CN(C)c1ccc([C@H]2C[NH2+]C[C@H]2C#N)cc1 ZINC000259802735 343138928 /nfs/dbraw/zinc/13/89/28/343138928.db2.gz NTSHXXPKQIWHED-DGCLKSJQSA-N 1 0 215.300 1.579 40 30 BDEBRO OC[C@@H]1CCCC[N@@H+]1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016138007 136275065 /nfs/dbraw/zinc/27/50/65/136275065.db2.gz NNCGJXHCTDUHAH-HENGRXDRSA-N 1 0 238.331 1.462 40 30 BDEBRO CCOc1ccccc1[C@H]1C[NH2+]C[C@H]1C#N ZINC000409423630 343815842 /nfs/dbraw/zinc/81/58/42/343815842.db2.gz TVGIFDQNFQPSEW-PWSUYJOCSA-N 1 0 216.284 1.912 40 30 BDEBRO N#Cc1ccc(CN2CC[C@H]([NH3+])[C@@H](F)C2)cc1 ZINC000209780370 344482763 /nfs/dbraw/zinc/48/27/63/344482763.db2.gz VCAUKUUAPWOGMN-STQMWFEESA-N 1 0 233.290 1.429 40 30 BDEBRO N#Cc1ccc(CN2CC[C@@H]([NH3+])C2)cc1 ZINC000038538967 181105103 /nfs/dbraw/zinc/10/51/03/181105103.db2.gz FOYCHATVXPUPHY-GFCCVEGCSA-N 1 0 201.273 1.091 40 30 BDEBRO [NH3+]CCCCC/C(=N/O)c1cccnc1 ZINC000006744307 181373818 /nfs/dbraw/zinc/37/38/18/181373818.db2.gz ALMIUERKHARDGM-KAMYIIQDSA-N 1 0 207.277 1.779 40 30 BDEBRO C[N+](C)(C)c1cccc2c1CCC/C2=N\N ZINC000005432490 384115064 /nfs/dbraw/zinc/11/50/64/384115064.db2.gz AAUFCIKYTSOURF-NTCAYCPXSA-N 1 0 218.324 1.882 40 30 BDEBRO C#CCOCOCC#CC[NH+]1CCCCC1 ZINC000003161028 384673163 /nfs/dbraw/zinc/67/31/63/384673163.db2.gz AHFQYGXRWRMMCM-UHFFFAOYSA-N 1 0 221.300 1.100 40 30 BDEBRO CC(=O)Nc1ccc(/[NH+]=C/N(C)C)cc1 ZINC000012403094 385662837 /nfs/dbraw/zinc/66/28/37/385662837.db2.gz WRETZXASQHUOEK-XYOKQWHBSA-N 1 0 205.261 1.866 40 30 BDEBRO C#Cc1ccc(CN2CC[NH+](CC)CC2)cc1 ZINC000226076985 386593178 /nfs/dbraw/zinc/59/31/78/386593178.db2.gz JEZCZUJKWYMVNA-UHFFFAOYSA-N 1 0 228.339 1.805 40 30 BDEBRO N#CCCCC[N@@H+]1C[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C1 ZINC000195532086 388167848 /nfs/dbraw/zinc/16/78/48/388167848.db2.gz CXKSZLDEFRQWJK-LPWJVIDDSA-N 1 0 220.316 1.789 40 30 BDEBRO N#CCCCC[N@H+]1C[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1 ZINC000195532085 388168115 /nfs/dbraw/zinc/16/81/15/388168115.db2.gz CXKSZLDEFRQWJK-MPZDIEGVSA-N 1 0 220.316 1.789 40 30 BDEBRO CCc1nccn1[C@H]1CCC[N@H+](C[C@H]2CO2)C1 ZINC000242548061 388399682 /nfs/dbraw/zinc/39/96/82/388399682.db2.gz LBACWQHVIOANBO-RYUDHWBXSA-N 1 0 235.331 1.481 40 30 BDEBRO N=C(N)Nc1nc2ccc(Cl)cc2o1 ZINC000223750888 398098160 /nfs/dbraw/zinc/09/81/60/398098160.db2.gz JKWBBBHWLUOBPY-UHFFFAOYSA-N 1 0 210.624 1.386 40 30 BDEBRO C=CCC[C@@H](O)C[N@H+]1CCC[C@H]([C@H](C)O)C1 ZINC000089933148 166298291 /nfs/dbraw/zinc/29/82/91/166298291.db2.gz JZDDUWCUHABRTD-RWMBFGLXSA-N 1 0 227.348 1.406 40 30 BDEBRO CCNC(NC[C@H]1CCO[C@@H]1C(C)C)=[NH+]CC ZINC000097227342 167862202 /nfs/dbraw/zinc/86/22/02/167862202.db2.gz VNVCJWGOCWRMIS-VXGBXAGGSA-N 1 0 241.379 1.623 40 30 BDEBRO C[NH+]1CCN([C@H]2c3ccccc3C/C2=N\O)CC1 ZINC000022873811 173091965 /nfs/dbraw/zinc/09/19/65/173091965.db2.gz OBTAGPXFWCVQPM-MRPLLJTBSA-N 1 0 245.326 1.361 40 30 BDEBRO C[N@@H+]1CC[C@H](c2nc3cc(C#N)ccc3[nH]2)C1 ZINC000035446852 173157439 /nfs/dbraw/zinc/15/74/39/173157439.db2.gz KVASDMAGUYUERI-JTQLQIEISA-N 1 0 226.283 1.854 40 30 biogenic,in-vitro BDEBRO C[N@H+]1[C@@H]2CC[C@H]1CCN(c1ccc(C#N)cn1)C2 ZINC000075061360 173207184 /nfs/dbraw/zinc/20/71/84/173207184.db2.gz WPHDVDDZTLKMEA-QWHCGFSZSA-N 1 0 242.326 1.626 40 30 BDEBRO COc1cccc(C[n+]2ccccc2C#N)c1 ZINC000001564610 175272205 /nfs/dbraw/zinc/27/22/05/175272205.db2.gz YGVSEVVACDKZNT-UHFFFAOYSA-N 1 0 225.271 1.903 40 30 BDEBRO Nc1ccc[n+](CC(=O)c2cccs2)c1 ZINC000020096217 527511854 /nfs/dbraw/zinc/51/18/54/527511854.db2.gz BWBHWMXHLGBNMH-UHFFFAOYSA-N 1 0 219.289 1.501 40 30 BDEBRO Cc1ccc(C(=NNC(N)=[NH2+])C2CC2)cc1C ZINC000017328636 178350920 /nfs/dbraw/zinc/35/09/20/178350920.db2.gz KDLMYAGPPDXGSK-VBKFSLOCSA-N 1 0 230.315 1.691 40 30 BDEBRO O=C1C[N+]2(Cc3ccccc3)CCC1CC2 ZINC000001564021 342703192 /nfs/dbraw/zinc/70/31/92/342703192.db2.gz FVHJUTYAQQXYIV-UHFFFAOYSA-N 1 0 216.304 1.996 40 30 BDEBRO C/C(=N\NC(=S)C#N)c1ccc(N)cc1 ZINC000005260654 342760935 /nfs/dbraw/zinc/76/09/35/342760935.db2.gz UNPNMUFSMCHDDZ-NTUHNPAUSA-N 1 0 218.285 1.433 40 30 BDEBRO CC[NH+]1CCN(c2ncc(/C=N/O)cc2C)CC1 ZINC000072222576 259320772 /nfs/dbraw/zinc/32/07/72/259320772.db2.gz WJIRIPYNARQSGH-XNTDXEJSSA-N 1 0 248.330 1.340 40 30 BDEBRO Cn1cc[n+](C)c1COc1ccc(/C=N\O)cc1 ZINC000017111557 342920897 /nfs/dbraw/zinc/92/08/97/342920897.db2.gz XUNSJOGPFZUWRO-ZROIWOOFSA-O 1 0 246.290 1.237 40 30 BDEBRO CN(C)c1ccc(/C=C/C=[NH+]\n2cnnc2)cc1 ZINC000019800598 187825824 /nfs/dbraw/zinc/82/58/24/187825824.db2.gz SQYQYMYBJMOGGZ-CATNJWAPSA-N 1 0 241.298 1.891 40 30 BDEBRO C#CCC(C)(C)OC[C@@H](O)C[NH+]1CCCC1 ZINC000028295219 188415995 /nfs/dbraw/zinc/41/59/95/188415995.db2.gz SFGJKWKWBLUPND-LBPRGKRZSA-N 1 0 225.332 1.262 40 30 BDEBRO N#Cc1ccccc1CNC[C@@H]1CCCC[NH2+]1 ZINC000072203905 181146066 /nfs/dbraw/zinc/14/60/66/181146066.db2.gz QLDXYPSMYVVMFQ-AWEZNQCLSA-N 1 0 229.327 1.790 40 30 BDEBRO NC(=[NH2+])NN=C(c1cccs1)C1CC1 ZINC000017003516 181323307 /nfs/dbraw/zinc/32/33/07/181323307.db2.gz RRBHPXBBDPXLKJ-XYOKQWHBSA-N 1 0 208.290 1.136 40 30 BDEBRO CC(C)[C@H]([NH3+])C(=O)NCc1cccc(C#N)c1 ZINC000037748646 364571879 /nfs/dbraw/zinc/57/18/79/364571879.db2.gz WRQHURZVMPMEEL-LBPRGKRZSA-N 1 0 231.299 1.158 40 30 BDEBRO CC[NH+]1CCN(C2(C#N)CCCCC2)CC1 ZINC000019935179 371205157 /nfs/dbraw/zinc/20/51/57/371205157.db2.gz XEKSSIDWJJADKV-UHFFFAOYSA-N 1 0 221.348 1.850 40 30 BDEBRO CN(C)/C=[NH+]/C1=CC=CC2=NSN[C@@H]21 ZINC000409415855 384273981 /nfs/dbraw/zinc/27/39/81/384273981.db2.gz JHUBEAULIJVGDY-ZFZMKPAXSA-N 1 0 207.282 1.021 40 30 BDEBRO CC(=O)Nc1ccc(CC(=[NH2+])NOC(C)=O)cc1 ZINC000138065601 384559964 /nfs/dbraw/zinc/55/99/64/384559964.db2.gz BIHPSMKWSNIKHP-UHFFFAOYSA-N 1 0 249.270 1.023 40 30 BDEBRO CN(C)c1ccc(C[N+](=O)C(C)(C)CO)cc1 ZINC000104202254 384809858 /nfs/dbraw/zinc/80/98/58/384809858.db2.gz MVBMARYTMLWWMD-OQLLNIDSSA-N 1 0 236.315 1.453 40 30 BDEBRO c1ccc(C[N@H+]2CC[C@@H](OC[C@@H]3CO3)C2)cc1 ZINC000095095888 385148841 /nfs/dbraw/zinc/14/88/41/385148841.db2.gz SYSOBSUBLWSICT-ZIAGYGMSSA-N 1 0 233.311 1.676 40 30 BDEBRO C[NH2+][C@@H]1CCCN(Cc2ccccc2C#N)C1 ZINC000053204032 387540883 /nfs/dbraw/zinc/54/08/83/387540883.db2.gz WPQASXRQIKYPJD-CQSZACIVSA-N 1 0 229.327 1.742 40 30 BDEBRO Cc1c(C#N)cc(C=O)n1-c1cc[nH+]cc1 ZINC000225301567 388657963 /nfs/dbraw/zinc/65/79/63/388657963.db2.gz QOQVLZVGZCJGCK-UHFFFAOYSA-N 1 0 211.224 1.865 40 30 BDEBRO C=CC[N@H+]1CCC2(CN(Cc3cccn3C)C2)C1 ZINC000096202490 166352160 /nfs/dbraw/zinc/35/21/60/166352160.db2.gz KTZIAVKFQGUGRY-UHFFFAOYSA-N 1 0 245.370 1.719 40 30 BDEBRO CCOC(=O)C[n+]1c(C)n(CC)c2ccccc21 ZINC000003204253 170234164 /nfs/dbraw/zinc/23/41/64/170234164.db2.gz YTVBNGQKTFJSSN-UHFFFAOYSA-N 1 0 247.318 1.820 40 30 BDEBRO CCOC(=O)c1ccc(C)c(/[NH+]=C/NN)c1 ZINC000071619183 170295722 /nfs/dbraw/zinc/29/57/22/170295722.db2.gz UHJJTDBATKJHHA-UHFFFAOYSA-N 1 0 221.260 1.295 40 30 BDEBRO CN(/N=C\c1ccccn1)C1=[NH+]CCCCN1 ZINC000017253841 172291825 /nfs/dbraw/zinc/29/18/25/172291825.db2.gz WDVYWUFPPHSDHP-YBEGLDIGSA-N 1 0 231.303 1.087 40 30 BDEBRO CCOc1cccc([C@@H]2C[NH2+]C[C@@H]2C#N)c1 ZINC000409422671 642334052 /nfs/dbraw/zinc/33/40/52/642334052.db2.gz JJBVKTIHCIBIBX-AAEUAGOBSA-N 1 0 216.284 1.912 40 30 BDEBRO C/C(CC(=O)c1ccccc1)=[NH+]\n1cnnc1 ZINC000018189354 342933632 /nfs/dbraw/zinc/93/36/32/342933632.db2.gz XSVXHEAVHXRBDW-XNTDXEJSSA-N 1 0 228.255 1.775 40 30 BDEBRO c1ccc(CC[N@@H+]2CC[C@@H]3O[C@@H]3C2)cc1 ZINC000118233887 345285028 /nfs/dbraw/zinc/28/50/28/345285028.db2.gz VPVIXOOQCRNCHK-QWHCGFSZSA-N 1 0 203.285 1.702 40 30 BDEBRO C[NH+](C)Cc1cc(C#N)cc(C[NH+](C)C)c1[O-] ZINC000148457545 346146779 /nfs/dbraw/zinc/14/67/79/346146779.db2.gz JLWUXNRREUPEFY-UHFFFAOYSA-N 1 0 233.315 1.387 40 30 BDEBRO Cc1cccc[n+]1CC(=O)Nc1ccccc1 ZINC000004129291 179233887 /nfs/dbraw/zinc/23/38/87/179233887.db2.gz YDCGCDAUCJUGAT-UHFFFAOYSA-O 1 0 227.287 1.921 40 30 BDEBRO C/C(=N\[C@@H](C)C[NH3+])c1cc2ccccc2oc1=O ZINC000068601477 191002123 /nfs/dbraw/zinc/00/21/23/191002123.db2.gz WIPQPVVKYRRTJB-RKMZRFOKSA-N 1 0 244.294 1.949 40 30 BDEBRO C=CCN1CC[NH2+]Cc2ccc(C)nc21 ZINC000096199065 166354555 /nfs/dbraw/zinc/35/45/55/166354555.db2.gz QDDQQYSYKYABQV-UHFFFAOYSA-N 1 0 203.289 1.486 40 30 BDEBRO N#Cc1ccc(CN(C(=O)C[NH3+])C2CC2)cc1 ZINC000079420520 181102934 /nfs/dbraw/zinc/10/29/34/181102934.db2.gz ILTHRHBXGIMIFB-UHFFFAOYSA-N 1 0 229.283 1.008 40 30 BDEBRO N#Cc1ccccc1CNC[C@@H]1CCC[NH2+]C1 ZINC000085332574 181145712 /nfs/dbraw/zinc/14/57/12/181145712.db2.gz JHTSQABMYRMLJI-GFCCVEGCSA-N 1 0 229.327 1.647 40 30 BDEBRO C=CC[N+]1(CC=C)C[C@@H](C)[C@@H](O)C[C@H]1C ZINC000000500313 355897571 /nfs/dbraw/zinc/89/75/71/355897571.db2.gz HXYOEAIXJQKOJY-UPJWGTAASA-N 1 0 210.341 1.964 40 30 BDEBRO CC(C)C(=O)ONC(=[NH2+])Cc1ccccc1 ZINC000226102570 386234460 /nfs/dbraw/zinc/23/44/60/386234460.db2.gz CMGRRUUACXFKTO-UHFFFAOYSA-N 1 0 220.272 1.701 40 30 BDEBRO C=CCOCc1ncn2c1C[N@H+](CC1CC1)CC2 ZINC000096094727 386587615 /nfs/dbraw/zinc/58/76/15/386587615.db2.gz GFEUGHDFOPFABJ-UHFFFAOYSA-N 1 0 247.342 1.811 40 30 BDEBRO CC(C)[N@H+](CCO)Cc1ccc(C#N)cc1 ZINC000049802011 387054078 /nfs/dbraw/zinc/05/40/78/387054078.db2.gz LUHYOXIMZWOZLJ-UHFFFAOYSA-N 1 0 218.300 1.761 40 30 BDEBRO C=CCOC[C@H](O)C[NH2+]Cc1ccccc1 ZINC000026896662 387026602 /nfs/dbraw/zinc/02/66/02/387026602.db2.gz ZDKGSCYCZQJQKA-CYBMUJFWSA-N 1 0 221.300 1.340 40 30 BDEBRO C=CCOC(=O)N1CCC(C[NH2+]C)CC1 ZINC000071624315 387109718 /nfs/dbraw/zinc/10/97/18/387109718.db2.gz BGUIUWPKCZAMNB-UHFFFAOYSA-N 1 0 212.293 1.240 40 30 BDEBRO N#Cc1ccc(CN2CCCC[C@@H]2C[NH3+])cc1 ZINC000091365817 388628409 /nfs/dbraw/zinc/62/84/09/388628409.db2.gz YKMPNYXJKCXUMA-CQSZACIVSA-N 1 0 229.327 1.871 40 30 BDEBRO CC(C)N(Cc1cccc(C#N)c1)C(=O)[C@H](C)[NH3+] ZINC000079420946 388695244 /nfs/dbraw/zinc/69/52/44/388695244.db2.gz FVIUEHFWTRWVKL-NSHDSACASA-N 1 0 245.326 1.642 40 30 BDEBRO CC(C)Cn1c(C#N)cc(N)c1N(C)C ZINC000225863362 388848369 /nfs/dbraw/zinc/84/83/69/388848369.db2.gz LPNKSIWWDWVELK-UHFFFAOYSA-N 1 0 206.293 1.664 40 30 BDEBRO CN(C)c1c(N)cc(C#N)n1C[C@H]1CCCO1 ZINC000225863486 388848430 /nfs/dbraw/zinc/84/84/30/388848430.db2.gz RDJDHSNUCMCKLW-SNVBAGLBSA-N 1 0 234.303 1.187 40 30 BDEBRO C=CCN1C[C@@H]2C[N@@H+]([C@H](C)CC)C[C@@H]2C1=O ZINC000096245008 166361749 /nfs/dbraw/zinc/36/17/49/166361749.db2.gz HVMCUILSZFLJOO-UTUOFQBUSA-N 1 0 222.332 1.361 40 30 BDEBRO CCC(=O)ONC(=[NH2+])Cc1ccccc1 ZINC000226102557 168249045 /nfs/dbraw/zinc/24/90/45/168249045.db2.gz ICKKEODMCCOBNI-UHFFFAOYSA-N 1 0 206.245 1.455 40 30 BDEBRO CCOC(=O)[C@]1(C)O[C@@]12C[C@@H](C)[N@H+](C)C[C@@H]2C ZINC000013786509 170285969 /nfs/dbraw/zinc/28/59/69/170285969.db2.gz NUSPFIPXZQKSOH-JULQROHOSA-N 1 0 241.331 1.437 40 30 BDEBRO C[NH2+]C1CCN(Cc2ccccc2C#N)CC1 ZINC000072203903 173322570 /nfs/dbraw/zinc/32/25/70/173322570.db2.gz JANOZAASNGHBLJ-UHFFFAOYSA-N 1 0 229.327 1.742 40 30 BDEBRO CCNC(=O)c1ccc2c(c1)C[NH2+]CCO2 ZINC000328579687 520203701 /nfs/dbraw/zinc/20/37/01/520203701.db2.gz WMDAHJXCNZELOC-UHFFFAOYSA-N 1 0 220.272 1.493 40 30 BDEBRO CCNC(N[C@@H]1[C@H]2Cc3ccccc3[C@@H]12)=[NH+]CC ZINC000253369597 521731703 /nfs/dbraw/zinc/73/17/03/521731703.db2.gz FKKAHUXGKZGAKX-BFHYXJOUSA-N 1 0 243.354 1.900 40 30 BDEBRO CC(=O)/C(=C\c1ccco1)C(=O)CC[NH+](C)C ZINC000005618604 342767493 /nfs/dbraw/zinc/76/74/93/342767493.db2.gz NHLQUGRRMPYAOO-FMIVXFBMSA-N 1 0 235.283 1.773 40 30 BDEBRO N#Cc1cccc(C[N@@H+](CCO)C2CC2)c1 ZINC000048065178 342796166 /nfs/dbraw/zinc/79/61/66/342796166.db2.gz IDTFJORFAGRPLX-UHFFFAOYSA-N 1 0 216.284 1.515 40 30 BDEBRO N#C[C@@H]1CC[C@@H]([NH2+]C[C@H](O)C2CCC2)C1 ZINC000331944065 136263324 /nfs/dbraw/zinc/26/33/24/136263324.db2.gz HVGHXPWAJRZZGY-JLLWLGSASA-N 1 0 208.305 1.429 40 30 BDEBRO CC(C)c1ccc(C=NNC(N)=[NH2+])cc1 ZINC000031647663 343222090 /nfs/dbraw/zinc/22/20/90/343222090.db2.gz UYZCPSADODKMEY-AUWJEWJLSA-N 1 0 204.277 1.627 40 30 BDEBRO C=CCOc1ccc(C[NH2+]C)cc1OC ZINC000006579014 136332211 /nfs/dbraw/zinc/33/22/11/136332211.db2.gz YTJTWTCBWSZWEE-UHFFFAOYSA-N 1 0 207.273 1.979 40 30 BDEBRO CC(=O)C[n+]1ccn2c(C)ccc2c1C ZINC000001923855 346212282 /nfs/dbraw/zinc/21/22/82/346212282.db2.gz ZRVMJGVGJCQDKN-UHFFFAOYSA-N 1 0 203.265 1.433 40 30 BDEBRO CC(C)Cc1nnc(NC(=O)C[NH3+])s1 ZINC000031959189 350174253 /nfs/dbraw/zinc/17/42/53/350174253.db2.gz BSRGWWFABQCZBJ-UHFFFAOYSA-N 1 0 214.294 1.283 40 30 BDEBRO COc1ccccc1[C@H]1C[NH2+]C[C@H]1C#N ZINC000210855777 350706409 /nfs/dbraw/zinc/70/64/09/350706409.db2.gz GPLOSSYCJUSKSM-KOLCDFICSA-N 1 0 202.257 1.522 40 30 BDEBRO N#Cc1ccc(C[NH+]2CCC(=NO)CC2)cc1 ZINC000019509852 181102380 /nfs/dbraw/zinc/10/23/80/181102380.db2.gz SGNBAPMOCOFYMR-UHFFFAOYSA-N 1 0 229.283 1.984 40 30 BDEBRO N#Cc1ccc(OC[C@@H]2CCC[NH2+]C2)cc1 ZINC000038580838 181128611 /nfs/dbraw/zinc/12/86/11/181128611.db2.gz WXOIBAGAYFVXRW-GFCCVEGCSA-N 1 0 216.284 1.937 40 30 BDEBRO N#Cc1ccc(OC[C@H]2CCC[NH2+]C2)cc1 ZINC000038580839 181128966 /nfs/dbraw/zinc/12/89/66/181128966.db2.gz WXOIBAGAYFVXRW-LBPRGKRZSA-N 1 0 216.284 1.937 40 30 BDEBRO N/[NH+]=C1/c2cccc(N)c2-c2ccc(N)cc21 ZINC000104102112 181185110 /nfs/dbraw/zinc/18/51/10/181185110.db2.gz ZPOIFFPDCKXMPW-LGMDPLHJSA-N 1 0 224.267 1.543 40 30 BDEBRO N/[NH+]=C1\c2cccc(N)c2-c2ccc(N)cc21 ZINC000016921819 181185578 /nfs/dbraw/zinc/18/55/78/181185578.db2.gz ZPOIFFPDCKXMPW-GHRIWEEISA-N 1 0 224.267 1.543 40 30 BDEBRO CNC(NCCO[C@H]1CCCC[C@@H]1C)=[NH+]C ZINC000195522484 361697841 /nfs/dbraw/zinc/69/78/41/361697841.db2.gz KQPLZTOZDQSGTD-QWRGUYRKSA-N 1 0 227.352 1.377 40 30 BDEBRO C#CCC(C)(C)OC[C@H](O)C[NH+]1CCCC1 ZINC000028295220 371591243 /nfs/dbraw/zinc/59/12/43/371591243.db2.gz SFGJKWKWBLUPND-GFCCVEGCSA-N 1 0 225.332 1.262 40 30 BDEBRO COC(=O)C1=C(O)C=C([NH+]2CCCC2)C[C@@H]1C ZINC000005375962 384112576 /nfs/dbraw/zinc/11/25/76/384112576.db2.gz LWAWNYQOTFYULG-JOYOIKCWSA-N 1 0 237.299 1.364 40 30 BDEBRO CC(=CCc1ccccc1O)N=NC(N)=[NH2+] ZINC000104058752 384796434 /nfs/dbraw/zinc/79/64/34/384796434.db2.gz LOZRYJJTPFMLME-BHWOWGIZSA-N 1 0 218.260 1.264 40 30 BDEBRO CC(=O)Nc1ccc(/[NH+]=C\N(C)C)cc1 ZINC000104150570 384805424 /nfs/dbraw/zinc/80/54/24/384805424.db2.gz WRETZXASQHUOEK-WQLSENKSSA-N 1 0 205.261 1.866 40 30 BDEBRO COc1cc(C[N+](=O)C(C)(C)CO)ccc1O ZINC000104202250 384809793 /nfs/dbraw/zinc/80/97/93/384809793.db2.gz YNXVSTQZQMXNAJ-NTUHNPAUSA-N 1 0 239.271 1.101 40 30 BDEBRO C(OC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12)[C@@H]1CO1 ZINC000095095881 385148075 /nfs/dbraw/zinc/14/80/75/385148075.db2.gz VGHVJYWAZOHUPH-XQQFMLRXSA-N 1 0 225.332 1.666 40 30 BDEBRO C=CCn1cc([C@@H](O)C2(C[NH3+])CCC2)cn1 ZINC000085396015 385162402 /nfs/dbraw/zinc/16/24/02/385162402.db2.gz GJVVEZHECBYFKW-LLVKDONJSA-N 1 0 221.304 1.232 40 30 BDEBRO C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2CC1CC1 ZINC000096057836 386583288 /nfs/dbraw/zinc/58/32/88/386583288.db2.gz XHFWYRQEXFUYSW-BFHYXJOUSA-N 1 0 237.343 1.831 40 30 BDEBRO Cc1cc(C)[n+]2nc3n(c2c1C#N)CCCCC3 ZINC000005792757 386561677 /nfs/dbraw/zinc/56/16/77/386561677.db2.gz RUEBKJAHKUNKOZ-UHFFFAOYSA-N 1 0 241.318 1.837 40 30 BDEBRO N#Cc1cccc(C[N@H+]2CC[C@@H](O)C2)c1 ZINC000038538872 388404874 /nfs/dbraw/zinc/40/48/74/388404874.db2.gz XHSBPUZJUGKTEG-GFCCVEGCSA-N 1 0 202.257 1.125 40 30 BDEBRO Cc1nccn1[C@H]1CCC[N@H+](C[C@H]2CO2)C1 ZINC000242548481 388399572 /nfs/dbraw/zinc/39/95/72/388399572.db2.gz LMWGTGDTFNJUHL-RYUDHWBXSA-N 1 0 221.304 1.227 40 30 BDEBRO CC(C)([NH3+])CNc1ccc(Cl)c(C#N)n1 ZINC000261536885 135172987 /nfs/dbraw/zinc/17/29/87/135172987.db2.gz UCDGUAYSXOXWQA-UHFFFAOYSA-N 1 0 224.695 1.756 40 30 BDEBRO C=CCOC(=O)[C@H](N)[C@H](C)OC(C)(C)C ZINC000196262502 388622533 /nfs/dbraw/zinc/62/25/33/388622533.db2.gz SDTMVIKHZLMJBS-DTWKUNHWSA-N 1 0 215.293 1.247 40 30 BDEBRO CC[C@H](C)n1c(C#N)cc(N)c1N(C)C ZINC000225863396 388848208 /nfs/dbraw/zinc/84/82/08/388848208.db2.gz JCNXMWLSJZIISJ-QMMMGPOBSA-N 1 0 206.293 1.979 40 30 BDEBRO C=CCN(CC=C)C(=O)[C@@H]([NH3+])CC(C)C ZINC000019480161 166330233 /nfs/dbraw/zinc/33/02/33/166330233.db2.gz PXSXXDVZXGYWQT-NSHDSACASA-N 1 0 210.321 1.560 40 30 BDEBRO c1ccc(C[N@@H+]2CC[C@H]([C@@H]3CO3)C2)cc1 ZINC000217533529 411181539 /nfs/dbraw/zinc/18/15/39/411181539.db2.gz IUMMLOACSOTXSI-STQMWFEESA-N 1 0 203.285 1.907 40 30 BDEBRO COC(=O)C[N+]1(C)CCCC[C@@H]1c1cccnc1 ZINC000066087813 173638917 /nfs/dbraw/zinc/63/89/17/173638917.db2.gz YYMXZRNCLKLICR-JBZHPUCOSA-N 1 0 249.334 1.926 40 30 BDEBRO COc1ccc(C[C@H](C#N)C[NH3+])cc1OC ZINC000026892823 175116322 /nfs/dbraw/zinc/11/63/22/175116322.db2.gz IIIMPZWTLFVSNM-JTQLQIEISA-N 1 0 220.272 1.345 40 30 BDEBRO COc1cccc[n+]1CC(=O)c1ccccc1 ZINC000001556839 175308250 /nfs/dbraw/zinc/30/82/50/175308250.db2.gz ZCGBIFRQTAEMEL-UHFFFAOYSA-N 1 0 228.271 1.866 40 30 BDEBRO CC[NH+]1CCN(c2ccc(NC)cc2C#N)CC1 ZINC000226280108 535747371 /nfs/dbraw/zinc/74/73/71/535747371.db2.gz RSXWIWYRLWTVBZ-UHFFFAOYSA-N 1 0 244.342 1.742 40 30 BDEBRO Cc1ccc(NC(=O)C[N+](C)(C)CCO)cc1 ZINC000094992701 644735086 /nfs/dbraw/zinc/73/50/86/644735086.db2.gz LJTWHGFICSPOKH-UHFFFAOYSA-O 1 0 237.323 1.002 40 30 BDEBRO Cc1ccc(C(=NNC(N)=[NH2+])C2CC2)c(C)c1 ZINC000017328668 178350957 /nfs/dbraw/zinc/35/09/57/178350957.db2.gz KOIGDSKUBYIUIG-VBKFSLOCSA-N 1 0 230.315 1.691 40 30 BDEBRO C/C(=N\NC(N)=[NH2+])c1cc2ccccc2oc1=O ZINC000005612555 342767101 /nfs/dbraw/zinc/76/71/01/342767101.db2.gz FTEOKTJRAJEGGY-VIZOYTHASA-N 1 0 244.254 1.000 40 30 BDEBRO CC(C)(C)C(=O)Oc1ccc(NC(N)=[NH2+])cc1 ZINC000006022793 342772835 /nfs/dbraw/zinc/77/28/35/342772835.db2.gz QJAMNKFHAYFXCB-UHFFFAOYSA-N 1 0 235.287 1.543 40 30 BDEBRO Cc1cc(C#N)cnc1N1CC[NH+](C(C)C)CC1 ZINC000072222657 259320943 /nfs/dbraw/zinc/32/09/43/259320943.db2.gz KBGBXPGKQNAVJM-UHFFFAOYSA-N 1 0 244.342 1.792 40 30 BDEBRO Cc1cc(NN=C2C=C[N+](=O)C(C)=C2)cc[n+]1[O-] ZINC000409421724 398300862 /nfs/dbraw/zinc/30/08/62/398300862.db2.gz LDUKCKMKSSXFNL-UHFFFAOYSA-N 1 0 244.254 1.430 40 30 BDEBRO C[NH+]=C(NN=Cc1ccccc1)N(C)C ZINC000017023484 342919400 /nfs/dbraw/zinc/91/94/00/342919400.db2.gz WEIMEXQNWMWSNP-LCYFTJDESA-N 1 0 204.277 1.158 40 30 BDEBRO CN(C)c1ccc([C@@H]2C[NH2+]C[C@H]2C#N)cc1 ZINC000259802742 343138655 /nfs/dbraw/zinc/13/86/55/343138655.db2.gz NTSHXXPKQIWHED-YPMHNXCESA-N 1 0 215.300 1.579 40 30 BDEBRO CC[N@@H+]1CCC[C@H](Oc2nccnc2C#N)C1 ZINC000096530031 343761415 /nfs/dbraw/zinc/76/14/15/343761415.db2.gz UCLJYYIKMYYZMG-JTQLQIEISA-N 1 0 232.287 1.211 40 30 BDEBRO C=CCC[C@@H](O)C[N@H+]1CCC[C@@H]([C@H](C)O)C1 ZINC000089933146 166298482 /nfs/dbraw/zinc/29/84/82/166298482.db2.gz JZDDUWCUHABRTD-YNEHKIRRSA-N 1 0 227.348 1.406 40 30 BDEBRO NC(=[NH2+])NN=C(c1ccccc1)c1ccccc1 ZINC000001694229 181191615 /nfs/dbraw/zinc/19/16/15/181191615.db2.gz DARIECBAYUCTAK-UHFFFAOYSA-N 1 0 238.294 1.922 40 30 BDEBRO O/N=C1\[C@H]([NH2+]C[C@H]2CCCO2)[C@@H]2CC[C@H]1C2 ZINC000100964832 384365587 /nfs/dbraw/zinc/36/55/87/384365587.db2.gz SWFAXNZONMKAJP-OPVTUVLVSA-N 1 0 224.304 1.384 40 30 BDEBRO CN(Cc1ccccc1C#N)[C@H]1CCC[NH2+]C1 ZINC000085332570 385141208 /nfs/dbraw/zinc/14/12/08/385141208.db2.gz QPPZEYZCRVFEDU-AWEZNQCLSA-N 1 0 229.327 1.742 40 30 BDEBRO CCCNC(=[NH2+])Nc1ncccc1[N+](=O)[O-] ZINC000225240584 386179010 /nfs/dbraw/zinc/17/90/10/386179010.db2.gz BNKHZOCJMRHKPV-UHFFFAOYSA-N 1 0 223.236 1.126 40 30 BDEBRO C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]([NH+]2CCOCC2)C1 ZINC000071973824 387124836 /nfs/dbraw/zinc/12/48/36/387124836.db2.gz YTJVBLPAMBTDCH-RDBSUJKOSA-N 1 0 239.359 1.814 40 30 BDEBRO CCN(CC)[C@H]1C(=O)N[C@H]1C#Cc1ccccc1 ZINC000001651622 397935996 /nfs/dbraw/zinc/93/59/96/397935996.db2.gz CNJGEBDMMZACBG-UONOGXRCSA-N 1 0 242.322 1.247 40 30 BDEBRO C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@@H+]2Cc1ccoc1 ZINC000096055612 166351273 /nfs/dbraw/zinc/35/12/73/166351273.db2.gz RAGBAWRDLQLOBD-QWHCGFSZSA-N 1 0 246.310 1.641 40 30 BDEBRO C=CCN1CC[N@@H+](CC)Cc2cccnc21 ZINC000096198891 166354917 /nfs/dbraw/zinc/35/49/17/166354917.db2.gz PGRMAFVVNNXFRY-UHFFFAOYSA-N 1 0 217.316 1.910 40 30 BDEBRO C[N@@H+]1CCc2[nH]c(=S)c(C#N)cc2C1 ZINC000005343344 173168775 /nfs/dbraw/zinc/16/87/75/173168775.db2.gz WKHDSLWYTOIAGN-UHFFFAOYSA-N 1 0 205.286 1.604 40 30 BDEBRO C=CC[NH2+][C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000095628566 518960741 /nfs/dbraw/zinc/96/07/41/518960741.db2.gz BASDAUCXSBFIQQ-JTQLQIEISA-N 1 0 226.320 1.771 40 30 BDEBRO