smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+]=C(NCc1ccccn1)N[C@H]1C[C@H]2CC[C@@H]1O2 ZINC000195546229 189678230 /nfs/dbraw/zinc/67/82/30/189678230.db2.gz UYMRSGOUGOJWLI-RDBSUJKOSA-N 1 0 274.368 1.457 40 30 CDEBRO N#Cc1cccc(N2CCOC[C@@]3(CCC[NH2+]C3)C2)n1 ZINC000096229089 375063401 /nfs/dbraw/zinc/06/34/01/375063401.db2.gz VNVSFNYTNXMPCQ-OAHLLOKOSA-N 1 0 272.352 1.160 40 30 CDEBRO CC(C)[N@H+](CC(=O)NCCC#N)Cc1ccccc1 ZINC000044875223 175269466 /nfs/dbraw/zinc/26/94/66/175269466.db2.gz ZEFSWZNMDCZXBS-UHFFFAOYSA-N 1 0 259.353 1.927 40 30 CDEBRO CN(C)C(=[NH2+])Nc1ncc2c(n1)CC(C)(C)CC2=O ZINC000020636657 276749006 /nfs/dbraw/zinc/74/90/06/276749006.db2.gz DMKABWCJZXZAAM-UHFFFAOYSA-N 1 0 261.329 1.140 40 30 CDEBRO C=CCO[C@@H]1C[C@@H]2CN(Cc3ccccn3)CC[N@@H+]2C1 ZINC000096110682 348741744 /nfs/dbraw/zinc/74/17/44/348741744.db2.gz JFGWDQKGGSGPOY-HZPDHXFCSA-N 1 0 273.380 1.543 40 30 CDEBRO CN1C(=O)C[C@H]2[C@H]1CC[N@@H+]2Cc1cccc(C#N)c1 ZINC000096183759 358712959 /nfs/dbraw/zinc/71/29/59/358712959.db2.gz VWSYWVRFLQODCK-KGLIPLIRSA-N 1 0 255.321 1.363 40 30 CDEBRO C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccco1 ZINC000008300583 542012112 /nfs/dbraw/zinc/01/21/12/542012112.db2.gz QZOWFPRRCLIBFP-RWMBFGLXSA-N 1 0 258.321 1.353 40 30 biogenic,in-vitro CDEBRO C=CCOC[C@H](O)C[NH+]1C(C)(C)CC(O)CC1(C)C ZINC000096305987 391774181 /nfs/dbraw/zinc/77/41/81/391774181.db2.gz KFBFVKGMSMULFU-CYBMUJFWSA-N 1 0 271.401 1.564 40 30 CDEBRO CC(C)OC(=O)CCCNC(=[NH2+])N1CCCCC1 ZINC000154579365 342287698 /nfs/dbraw/zinc/28/76/98/342287698.db2.gz PTLMFDQSUKERFQ-UHFFFAOYSA-N 1 0 255.362 1.519 40 30 CDEBRO C=CC[NH2+][C@H](C)CS(=O)(=O)c1ccc(C)cc1 ZINC000130680094 368554645 /nfs/dbraw/zinc/55/46/45/368554645.db2.gz NREDUDSIRYGZNW-GFCCVEGCSA-N 1 0 253.367 1.933 40 30 CDEBRO C#CCN1CC[NH+](CCCCC2CCOCC2)CC1 ZINC000225628132 130813438 /nfs/dbraw/zinc/81/34/38/130813438.db2.gz WFLIKXGGIRLIED-UHFFFAOYSA-N 1 0 264.413 1.834 40 30 CDEBRO Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H]([NH3+])CC2)cc1 ZINC000253589712 350504454 /nfs/dbraw/zinc/50/44/54/350504454.db2.gz SVBNDZKQJQNMOE-HAQNSBGRSA-N 1 0 269.366 1.970 40 30 CDEBRO CC#C[C@@](O)(C(=O)OC1CC[NH+](C)CC1)[C@@H](C)CC ZINC000001664556 361467319 /nfs/dbraw/zinc/46/73/19/361467319.db2.gz RCNMKPMLOOLTGJ-WFASDCNBSA-N 1 0 267.369 1.424 40 30 CDEBRO C[C@@H](CNC(=[NH2+])Nc1ccccc1)N1CCOCC1 ZINC000161495722 373763586 /nfs/dbraw/zinc/76/35/86/373763586.db2.gz YVJVZRUXXJJEIJ-LBPRGKRZSA-N 1 0 262.357 1.134 40 30 CDEBRO COc1ccc(C(=O)NCC#CC[NH+]2CCCC2)cc1 ZINC000075164593 377366421 /nfs/dbraw/zinc/36/64/21/377366421.db2.gz OLTVNWGVBUXSQL-UHFFFAOYSA-N 1 0 272.348 1.524 40 30 CDEBRO C=CCN1CC[C@]2(CCC[N@H+](C[C@@H]3CCOC3)C2)C1=O ZINC000096224054 390983272 /nfs/dbraw/zinc/98/32/72/390983272.db2.gz YVWPKONUCFKMLR-HOCLYGCPSA-N 1 0 278.396 1.523 40 30 CDEBRO C#C[C@@]1(O)CCCC[C@@H]1[NH2+]CCc1ccc2c(c1)OCO2 ZINC000226097619 533277777 /nfs/dbraw/zinc/27/77/77/533277777.db2.gz IGQCKBRLYDNLOL-DLBZAZTESA-N 1 0 287.359 1.854 40 30 CDEBRO Cc1ccc(NC(=O)C[N+]23CCN(CC2)CC3)c(C)c1 ZINC000007613225 170294172 /nfs/dbraw/zinc/29/41/72/170294172.db2.gz JNDRXNMPKILSTA-UHFFFAOYSA-O 1 0 274.388 1.388 40 30 CDEBRO C#C[C@H]1CN2CC[C@H]1C[C@@H]2C[NH2+]Cc1cccc(C#N)c1 ZINC000020503762 723090959 /nfs/dbraw/zinc/09/09/59/723090959.db2.gz MEKZMTYOESBGFQ-OKZBNKHCSA-N 1 0 279.387 1.991 40 30 biogenic,in-vitro CDEBRO C[NH+]=C(NCCCc1cc(OC)ccc1OC)NC1CC1 ZINC000225520294 530039080 /nfs/dbraw/zinc/03/90/80/530039080.db2.gz IJDLHRJIYFGPNS-UHFFFAOYSA-N 1 0 291.395 1.964 40 30 CDEBRO C[C@H](CNC(=[NH2+])Nc1ccccc1)N1CCOCC1 ZINC000161495815 373763880 /nfs/dbraw/zinc/76/38/80/373763880.db2.gz YVJVZRUXXJJEIJ-GFCCVEGCSA-N 1 0 262.357 1.134 40 30 CDEBRO C#C[C@@]1(O)CCCC[C@H]1[NH2+]CCc1ccc2c(c1)OCO2 ZINC000226097645 533277407 /nfs/dbraw/zinc/27/74/07/533277407.db2.gz IGQCKBRLYDNLOL-IAGOWNOFSA-N 1 0 287.359 1.854 40 30 CDEBRO C#CCOC(=O)C[N+](C)(C)C/C=C/c1ccccc1 ZINC000005007432 170054221 /nfs/dbraw/zinc/05/42/21/170054221.db2.gz DSIPWXLGBBYSLX-DHZHZOJOSA-N 1 0 258.341 1.953 40 30 CDEBRO Cc1ccc(S(=O)(=O)N=CN[n+]2cccc(C)c2)cc1 ZINC000017105854 356453835 /nfs/dbraw/zinc/45/38/35/356453835.db2.gz JSCODFLLFUGFBL-UHFFFAOYSA-N 1 0 290.368 1.552 40 30 CDEBRO CCOC(=O)C1CC[NH+]([C@@H]2CCC/C2=N/O)CC1 ZINC000100977250 358839056 /nfs/dbraw/zinc/83/90/56/358839056.db2.gz CCZDWSWWRYZVMO-POKNLVKOSA-N 1 0 254.330 1.644 40 30 CDEBRO [NH2+]=C(NCc1cccnc1)Nc1ncccc1[N+](=O)[O-] ZINC000225241535 359564754 /nfs/dbraw/zinc/56/47/54/359564754.db2.gz ZYMKYHWXUVKWIK-UHFFFAOYSA-N 1 0 272.268 1.312 40 30 CDEBRO COc1ccccc1NC(=O)NCC#CC[NH+]1CCCC1 ZINC000075164663 367956045 /nfs/dbraw/zinc/95/60/45/367956045.db2.gz LYTMAOUTNAHUAK-UHFFFAOYSA-N 1 0 287.363 1.916 40 30 CDEBRO C=CCN1C[C@@H]2C[N@H+](Cc3cccs3)C[C@@H]2C1=O ZINC000096245007 390984574 /nfs/dbraw/zinc/98/45/74/390984574.db2.gz LUKQTXJFLLMBDH-AAEUAGOBSA-N 1 0 262.378 1.824 40 30 CDEBRO COc1cccc(CC(=O)NCC#CC[NH+]2CCCC2)c1 ZINC000075164643 391600550 /nfs/dbraw/zinc/60/05/50/391600550.db2.gz GIZVORNQAPTWSY-UHFFFAOYSA-N 1 0 286.375 1.453 40 30 CDEBRO N#Cc1ccc(Nc2cnc([C@@H]3CCC[NH2+]3)cn2)cn1 ZINC000585289375 342258773 /nfs/dbraw/zinc/25/87/73/342258773.db2.gz IQLMRSRLJRROKE-LBPRGKRZSA-N 1 0 266.308 1.333 40 30 CDEBRO COc1ccc(C(=O)C[n+]2ccccc2)c(OC)c1 ZINC000001665757 355945445 /nfs/dbraw/zinc/94/54/45/355945445.db2.gz GXUIBZAYICWICT-UHFFFAOYSA-N 1 0 258.297 1.874 40 30 CDEBRO COC(=O)[C@@H](Cc1c[nH]c2ccccc12)[N+](C)(C)C ZINC000002008773 355957059 /nfs/dbraw/zinc/95/70/59/355957059.db2.gz UQBWDTIESGCUSG-CQSZACIVSA-N 1 0 261.345 1.958 40 30 CDEBRO C#C[C@@]1(O)CCCC[C@@H]1[NH2+]CCc1ccc(O)cc1 ZINC000226097676 360650903 /nfs/dbraw/zinc/65/09/03/360650903.db2.gz HJVMUTVVCWFASS-JKSUJKDBSA-N 1 0 259.349 1.831 40 30 CDEBRO N#Cc1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1 ZINC000019691091 374774703 /nfs/dbraw/zinc/77/47/03/374774703.db2.gz NKCJJPSBCYBYKO-UHFFFAOYSA-N 1 0 290.323 1.601 40 30 CDEBRO Cc1nnn2c1CO[C@H](C[NH2+]Cc1cccc(C#N)c1)C2 ZINC000096199152 375061972 /nfs/dbraw/zinc/06/19/72/375061972.db2.gz WDXWRPJWSMCGDO-CQSZACIVSA-N 1 0 283.335 1.147 40 30 CDEBRO CCC[C@@H]1CN(c2ccnc(C#N)c2)CC[N@@H+]1CCOC ZINC000286647021 357650664 /nfs/dbraw/zinc/65/06/64/357650664.db2.gz XNDVYAOQVXVXJZ-MRXNPFEDSA-N 1 0 288.395 1.890 40 30 CDEBRO CC#C[C@](O)(C(=O)OC1CC[NH+](C)CC1)C1CCCCC1 ZINC000001640532 361467534 /nfs/dbraw/zinc/46/75/34/361467534.db2.gz KYEFWBWWXAMWAJ-QGZVFWFLSA-N 1 0 293.407 1.959 40 30 CDEBRO C[N@H+](Cc1ccc(F)c(C#N)c1)[C@]1(CO)CCOC1 ZINC000330882074 203349690 /nfs/dbraw/zinc/34/96/90/203349690.db2.gz AKBQOPJCHSSHIF-AWEZNQCLSA-N 1 0 264.300 1.281 40 30 CDEBRO C=CCN1CC[C@@]2(CCC[N@H+](C[C@@H]3CCOC3)C2)C1=O ZINC000096224056 390984094 /nfs/dbraw/zinc/98/40/94/390984094.db2.gz YVWPKONUCFKMLR-GOEBONIOSA-N 1 0 278.396 1.523 40 30 CDEBRO C=CC[N@H+]1CC[C@H]2[C@H]1CCN2C(=O)c1cncc(C)c1 ZINC000096184355 342557900 /nfs/dbraw/zinc/55/79/00/342557900.db2.gz SQRYXYDXQDSPIE-CABCVRRESA-N 1 0 271.364 1.865 40 30 CDEBRO [NH2+]=C1c2ccccc2CN1CC(=O)c1ccccc1 ZINC000013129803 362266112 /nfs/dbraw/zinc/26/61/12/362266112.db2.gz GMXDICRNXLEYQM-UHFFFAOYSA-O 1 0 251.309 1.801 40 30 CDEBRO [NH2+]=C(NCc1cccs1)Nc1ncccc1[N+](=O)[O-] ZINC000225241327 359564802 /nfs/dbraw/zinc/56/48/02/359564802.db2.gz JHPONXKCCBBVRW-UHFFFAOYSA-N 1 0 277.309 1.978 40 30 CDEBRO CC(C)Cn1c(C#N)cc(N)c1N1CC[NH+](C)CC1 ZINC000225869015 359625117 /nfs/dbraw/zinc/62/51/17/359625117.db2.gz QZLPLVTZWLGPAB-UHFFFAOYSA-N 1 0 261.373 1.350 40 30 CDEBRO C[N@H+](CCO)C1(CNc2nccnc2C#N)CCCCC1 ZINC000074277978 361320030 /nfs/dbraw/zinc/32/00/30/361320030.db2.gz IUMLODAPXQOART-UHFFFAOYSA-N 1 0 289.383 1.387 40 30 CDEBRO C#CCN(C)Cc1nc(C2(O)CC[NH+](C)CC2)cs1 ZINC000225469581 374468989 /nfs/dbraw/zinc/46/89/89/374468989.db2.gz QNJYRIYVWXQTNP-UHFFFAOYSA-N 1 0 279.409 1.121 40 30 biogenic,in-vitro CDEBRO C[C@@H](CCNC(=[NH2+])N1CCOCC1)c1ccccc1 ZINC000225547619 375162359 /nfs/dbraw/zinc/16/23/59/375162359.db2.gz ZXOUQTFXCKBNCU-ZDUSSCGKSA-N 1 0 261.369 1.827 40 30 CDEBRO C#CC[NH+]1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1 ZINC000225821769 375213834 /nfs/dbraw/zinc/21/38/34/375213834.db2.gz ZJFPGUITYLNRLM-UHFFFAOYSA-N 1 0 297.358 1.553 40 30 CDEBRO C=CC[NH2+]C[C@H](O)COCCOc1ccc(F)cc1 ZINC000041690355 184553295 /nfs/dbraw/zinc/55/32/95/184553295.db2.gz DXYIJHNAYITEFQ-ZDUSSCGKSA-N 1 0 269.316 1.358 40 30 CDEBRO C=CCOC[C@@H]1c2c(ncn2C)CC[N@H+]1CC1CC1 ZINC000096260292 390984070 /nfs/dbraw/zinc/98/40/70/390984070.db2.gz JCRPVJCHNGCVME-CQSZACIVSA-N 1 0 261.369 1.932 40 30 CDEBRO CC(=O)C1=C(C)NC(=[NH2+])N[C@@H]1c1ccc(N(C)C)cc1 ZINC000033688840 392706229 /nfs/dbraw/zinc/70/62/29/392706229.db2.gz YZBUZGWYWOLKLL-CQSZACIVSA-N 1 0 272.352 1.784 40 30 CDEBRO C=CCOC(=O)c1cc(N)ccc1N1CC[NH+](C)CC1 ZINC000226278196 393191802 /nfs/dbraw/zinc/19/18/02/393191802.db2.gz NLHVNLPXLDTGSN-UHFFFAOYSA-N 1 0 275.352 1.363 40 30 CDEBRO CCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]([NH3+])C(C)C ZINC000079420609 177488085 /nfs/dbraw/zinc/48/80/85/177488085.db2.gz XQPIZRSLHZUSOS-AWEZNQCLSA-N 1 0 259.353 1.890 40 30 CDEBRO C[C@@H]1C[NH2+]CCN1c1ncc(Br)cc1C#N ZINC000261893449 357339722 /nfs/dbraw/zinc/33/97/22/357339722.db2.gz FUOJOQOBVJVYQM-MRVPVSSYSA-N 1 0 281.157 1.514 40 30 CDEBRO CCN1CC[NH+](C[C@H](C)CNc2cnc(C#N)cn2)CC1 ZINC000121803706 373118772 /nfs/dbraw/zinc/11/87/72/373118772.db2.gz MWJIPVBXQLJAKN-CYBMUJFWSA-N 1 0 288.399 1.034 40 30 CDEBRO CCC(CC)(C[NH3+])NS(=O)(=O)c1cc(C#N)ccc1C ZINC000070431014 392008815 /nfs/dbraw/zinc/00/88/15/392008815.db2.gz HWUWZUUGHAPXDB-UHFFFAOYSA-N 1 0 295.408 1.663 40 30 CDEBRO O=C(C[n+]1ccccc1)Nc1ccccc1[N+](=O)[O-] ZINC000004866225 170032914 /nfs/dbraw/zinc/03/29/14/170032914.db2.gz BZUNBZSWGKCKKA-UHFFFAOYSA-O 1 0 258.257 1.521 40 30 CDEBRO COC(=O)C[n+]1cccc(/N=C/c2ccccc2)c1 ZINC000006452881 170202597 /nfs/dbraw/zinc/20/25/97/170202597.db2.gz LBYNWBKTNIEAHI-MHWRWJLKSA-N 1 0 255.297 1.898 40 30 CDEBRO O=C(C[n+]1ccc(/C=N/O)cc1)N1CCc2ccccc2C1 ZINC000002398321 362871306 /nfs/dbraw/zinc/87/13/06/362871306.db2.gz UDBLYFJOBXUKDN-UHFFFAOYSA-O 1 0 296.350 1.367 40 30 CDEBRO CO[C@H](CNC(=[NH2+])N1CCOCC1)c1cccc(Cl)c1 ZINC000225455752 374432234 /nfs/dbraw/zinc/43/22/34/374432234.db2.gz DILMAXZQPOKJLY-CYBMUJFWSA-N 1 0 297.786 1.674 40 30 CDEBRO C#CCOC(=O)c1cc(N)ccc1N1CC[NH+](CC)CC1 ZINC000226278219 130822517 /nfs/dbraw/zinc/82/25/17/130822517.db2.gz NGPXEVZYXZCRRX-UHFFFAOYSA-N 1 0 287.363 1.201 40 30 CDEBRO C=CC[N@H+]1CCCN(C(=O)CCc2cnn(C)c2C)CC1 ZINC000072252448 176349890 /nfs/dbraw/zinc/34/98/90/176349890.db2.gz PUBYZKRERVUYBN-UHFFFAOYSA-N 1 0 290.411 1.381 40 30 CDEBRO C=C(C)C[NH+]1CCN(Cc2cnc(OC)nc2)CC1 ZINC000072398254 176396431 /nfs/dbraw/zinc/39/64/31/176396431.db2.gz LZCZKVZNBFPGPI-UHFFFAOYSA-N 1 0 262.357 1.179 40 30 CDEBRO N#Cc1c(NN)[nH+]c(NN)c(C#N)c1-c1ccccc1 ZINC000001626216 274918369 /nfs/dbraw/zinc/91/83/69/274918369.db2.gz WUPHKPRCBZEPRU-UHFFFAOYSA-N 1 0 265.280 1.063 40 30 CDEBRO N#CCC(=O)N1CCC[C@]2(CCC[N@@H+]2Cc2ccncc2)C1 ZINC000096071497 185086951 /nfs/dbraw/zinc/08/69/51/185086951.db2.gz UZDKBTGSUSWTLW-KRWDZBQOSA-N 1 0 298.390 1.952 40 30 CDEBRO Cn1nc(-c2ccccc2)cc1C(=O)NCC#CC[NH+](C)C ZINC000075164281 367953811 /nfs/dbraw/zinc/95/38/11/367953811.db2.gz JRBMECMKOOAQOF-UHFFFAOYSA-N 1 0 296.374 1.382 40 30 CDEBRO CN(C)C(=O)[C@@H]1C[C@H]2[C@H](CC[N@@H+]2Cc2cccc(C#N)c2)O1 ZINC000096186559 375062351 /nfs/dbraw/zinc/06/23/51/375062351.db2.gz DRGYJOFLRRHEFR-JYJNAYRXSA-N 1 0 299.374 1.378 40 30 CDEBRO N#Cc1cccc(N2CCOC[C@]3(CCC[NH2+]C3)C2)n1 ZINC000096229088 375063347 /nfs/dbraw/zinc/06/33/47/375063347.db2.gz VNVSFNYTNXMPCQ-HNNXBMFYSA-N 1 0 272.352 1.160 40 30 CDEBRO C#C[C@@H](C)[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000031719929 391360487 /nfs/dbraw/zinc/36/04/87/391360487.db2.gz HERWBCNEVKVXJO-CQSZACIVSA-N 1 0 283.375 1.437 40 30 CDEBRO NC(=[NH2+])NN=C(c1ccccc1)c1ccccc1F ZINC000006568026 170214273 /nfs/dbraw/zinc/21/42/73/170214273.db2.gz DMWRNGDOMQODJH-AQTBWJFISA-N 1 0 256.284 1.852 40 30 CDEBRO C=C(C)CNC(=O)NCCC[N@H+]1CCC[C@H](C)C1 ZINC000161984974 342434582 /nfs/dbraw/zinc/43/45/82/342434582.db2.gz IUVUYZDBQRKQCR-ZDUSSCGKSA-N 1 0 253.390 1.984 40 30 CDEBRO O=C(NCC#CC[NH+]1CCCC1)NC1CCCCC1 ZINC000075164660 367956275 /nfs/dbraw/zinc/95/62/75/367956275.db2.gz HEZLPALVUZTFMF-UHFFFAOYSA-N 1 0 263.385 1.718 40 30 CDEBRO CCNC(NCc1ccnc(N2CCCC2)c1)=[NH+]CC ZINC000161487907 374177793 /nfs/dbraw/zinc/17/77/93/374177793.db2.gz GZOOHRWWXSOXAL-UHFFFAOYSA-N 1 0 275.400 1.757 40 30 CDEBRO C#C[C@@](C)(CC)OC[C@H](O)C[N@@H+]1CCC[C@H](C)C1 ZINC000035354132 390166760 /nfs/dbraw/zinc/16/67/60/390166760.db2.gz HHHCNLPFZRQVIP-ZNMIVQPWSA-N 1 0 253.386 1.898 40 30 CDEBRO CC(C)[N@H+](CC(=O)N[C@](C)(C#N)C(C)C)C1CCOCC1 ZINC000077322804 177252668 /nfs/dbraw/zinc/25/26/68/177252668.db2.gz ZHDRXWXEWIHCSU-MRXNPFEDSA-N 1 0 295.427 1.930 40 30 CDEBRO C=CCO[C@H]1C[C@H]2CN(Cc3ccncc3)CC[N@@H+]2C1 ZINC000096054985 185075548 /nfs/dbraw/zinc/07/55/48/185075548.db2.gz UKFCDXYLROZUFX-HOTGVXAUSA-N 1 0 273.380 1.543 40 30 CDEBRO C=CCO[C@H]1CO[C@]2(C1)CCC[N@@H+](Cc1cnn(C)c1)C2 ZINC000107730504 186189229 /nfs/dbraw/zinc/18/92/29/186189229.db2.gz CSQCQKJIYUVYIB-CVEARBPZSA-N 1 0 291.395 1.746 40 30 CDEBRO C=CCO[C@H]1C[C@H]2CN(Cc3ccoc3)CC[N@@H+]2C1 ZINC000096054967 185075358 /nfs/dbraw/zinc/07/53/58/185075358.db2.gz PEWSDNBMXABREM-GJZGRUSLSA-N 1 0 262.353 1.741 40 30 CDEBRO CN1C[C@]2(CC1=O)COCC[N@H+](Cc1ccc(C#N)cc1)C2 ZINC000585103312 342212799 /nfs/dbraw/zinc/21/27/99/342212799.db2.gz BFPDBCBJUUVMQP-KRWDZBQOSA-N 1 0 299.374 1.239 40 30 CDEBRO CCCCCCCC[NH2+]CCOCCOCCO ZINC000100070010 358819868 /nfs/dbraw/zinc/81/98/68/358819868.db2.gz XWQKDPZFMJPQGR-UHFFFAOYSA-N 1 0 261.406 1.962 40 30 CDEBRO O=[N+]([O-])c1cnc(C[N+](=O)C2CCCCC2)n1CCO ZINC000104192299 358951461 /nfs/dbraw/zinc/95/14/61/358951461.db2.gz HIRUKRDXWSXOCH-UHFFFAOYSA-N 1 0 282.300 1.046 40 30 CDEBRO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)[C@@H]1CCCO1)C2 ZINC000096214870 378374329 /nfs/dbraw/zinc/37/43/29/378374329.db2.gz XSZMLNRZLFLXSI-HOCLYGCPSA-N 1 0 278.396 1.808 40 30 CDEBRO CC(C)(C(=O)NCc1nncn1C1CC1)N1CCOCC1 ZINC000329890424 391795132 /nfs/dbraw/zinc/79/51/32/391795132.db2.gz GFKZRAFHYXPIRX-UHFFFAOYSA-N 1 0 293.371 1.180 40 30 CDEBRO C=C(C)C#C[C@](O)(C(=O)OC1CC[NH+](C)CC1)C(C)C ZINC000005442694 170099407 /nfs/dbraw/zinc/09/94/07/170099407.db2.gz CFZMIFMEOHIJET-MRXNPFEDSA-N 1 0 279.380 1.590 40 30 CDEBRO C[N+](C)(CCO)CC(=O)Nc1ccc(Cl)cc1 ZINC000094992700 772076936 /nfs/dbraw/zinc/07/69/36/772076936.db2.gz SKUPBVDBOAKQNQ-UHFFFAOYSA-O 1 0 257.741 1.347 40 30 CDEBRO COc1ccccc1CNC(=[NH2+])NCc1ccnn1C ZINC000170905123 362106067 /nfs/dbraw/zinc/10/60/67/362106067.db2.gz ZWJNBQIXHFSUSD-UHFFFAOYSA-N 1 0 273.340 1.033 40 30 CDEBRO N=C(Nc1cccnc1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225232826 359563796 /nfs/dbraw/zinc/56/37/96/359563796.db2.gz YCUGKCNGYDNSQZ-UHFFFAOYSA-N 1 0 258.241 1.443 40 30 CDEBRO C/C=C/C[N+](C)(C)CC(=O)C(C)(C)C(=O)OCC ZINC000005007435 170054736 /nfs/dbraw/zinc/05/47/36/170054736.db2.gz RGRSTLPPFZNBNW-VQHVLOKHSA-N 1 0 256.366 1.797 40 30 CDEBRO CC#C[C@@](O)(C(=O)OC1CC[NH+](C)CC1)C1CCCCC1 ZINC000005601274 170118314 /nfs/dbraw/zinc/11/83/14/170118314.db2.gz KYEFWBWWXAMWAJ-KRWDZBQOSA-N 1 0 293.407 1.959 40 30 CDEBRO CCC(=O)ONC(=[NH2+])Cc1ccc(NC(C)=O)cc1 ZINC000138055723 276204638 /nfs/dbraw/zinc/20/46/38/276204638.db2.gz HEJPAFDHQHYBSW-UHFFFAOYSA-N 1 0 263.297 1.413 40 30 CDEBRO CC[C@@H](C)n1c(C#N)cc(N)c1N1CC[NH+](C)CC1 ZINC000225869034 276421441 /nfs/dbraw/zinc/42/14/41/276421441.db2.gz POJKNBVFERUVPJ-LLVKDONJSA-N 1 0 261.373 1.665 40 30 CDEBRO CN1OC2(CC1=O)CC[NH+](Cc1ccc(C#N)cc1)CC2 ZINC001549162844 968051881 /nfs/dbraw/zinc/05/18/81/968051881.db2.gz WQQKASDDLZMMQO-UHFFFAOYSA-N 1 0 285.347 1.687 40 30 CDEBRO Cn1c(C[N+](=O)C2CCCCC2)ncc1[N+](=O)[O-] ZINC000104192307 185923408 /nfs/dbraw/zinc/92/34/08/185923408.db2.gz YWBXVKCCSARDIJ-UHFFFAOYSA-N 1 0 252.274 1.590 40 30 CDEBRO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)[C@H]1CCCO1)C2 ZINC000248179306 361282551 /nfs/dbraw/zinc/28/25/51/361282551.db2.gz XSZMLNRZLFLXSI-GDBMZVCRSA-N 1 0 278.396 1.808 40 30 CDEBRO Nc1cc(N)[nH+]c(S[C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)n1 ZINC000005338009 364828202 /nfs/dbraw/zinc/82/82/02/364828202.db2.gz ZLASKWGKWNXUTG-ZCLLTDEVSA-N 1 0 265.342 1.362 40 30 CDEBRO [NH2+]=C(NCCCSc1ccccc1)N1CCOCC1 ZINC000225545141 375162535 /nfs/dbraw/zinc/16/25/35/375162535.db2.gz WWEHXTBSVHWCIG-UHFFFAOYSA-N 1 0 279.409 1.816 40 30 CDEBRO O=C([C@@H]1CCC[N@H+](C[C@H]2CO2)C1)N1CCCCC1 ZINC000252486937 390475481 /nfs/dbraw/zinc/47/54/81/390475481.db2.gz PDGPTTPQFVCBMQ-OLZOCXBDSA-N 1 0 252.358 1.110 40 30 CDEBRO CCOC(=O)Cn1ccc[n+]1CC(=O)c1ccccc1 ZINC000001718935 169749771 /nfs/dbraw/zinc/74/97/71/169749771.db2.gz FDCVVJLRBMVTQD-UHFFFAOYSA-N 1 0 273.312 1.222 40 30 CDEBRO CC#C[C@](O)(C(=O)OCCC[NH+](C)C)C1CCCCC1 ZINC000005601256 170118402 /nfs/dbraw/zinc/11/84/02/170118402.db2.gz TZFUGGVANCSYFO-MRXNPFEDSA-N 1 0 281.396 1.816 40 30 CDEBRO C=CCNC(=O)c1cc(C)nc([C@@H]2CCC[N@@H+](C)C2)n1 ZINC000072369304 176383545 /nfs/dbraw/zinc/38/35/45/176383545.db2.gz UDIGTVOPCGKXQJ-GFCCVEGCSA-N 1 0 274.368 1.510 40 30 CDEBRO C[NH+]1CCC(C#N)(NC(=O)/C=C/c2ccccc2)CC1 ZINC000078603854 177359547 /nfs/dbraw/zinc/35/95/47/177359547.db2.gz ZNIUWDSXXGXGCX-BQYQJAHWSA-N 1 0 269.348 1.804 40 30 CDEBRO C=CC[N@H+]1CCC[C@@]12CCCN(C(=O)COC)C2 ZINC000096214856 391771790 /nfs/dbraw/zinc/77/17/90/391771790.db2.gz IQRRFQJOZTYTHY-CQSZACIVSA-N 1 0 252.358 1.276 40 30 CDEBRO C=CC[N@H+]1CCC[C@@]12CCCN(S(C)(=O)=O)C2 ZINC000096214854 391772184 /nfs/dbraw/zinc/77/21/84/391772184.db2.gz WYMVJMBCRCLACF-LBPRGKRZSA-N 1 0 258.387 1.062 40 30 CDEBRO CC(=O)C1=C(C)NC(=[NH2+])N[C@@H]1c1ccc2c(c1)OCO2 ZINC000408729573 526395369 /nfs/dbraw/zinc/39/53/69/526395369.db2.gz CKVHKNGHLPGCND-CYBMUJFWSA-N 1 0 273.292 1.447 40 30 CDEBRO C=CC[N@H+]1CC[C@@H]2[C@H]1CCN2C(=O)c1cncc(C)c1 ZINC000096184357 342557835 /nfs/dbraw/zinc/55/78/35/342557835.db2.gz SQRYXYDXQDSPIE-HUUCEWRRSA-N 1 0 271.364 1.865 40 30 CDEBRO CC(C)[C@H]([NH3+])[C@@H](O)COc1cccc2[nH]c(C#N)cc21 ZINC000223734050 346158197 /nfs/dbraw/zinc/15/81/97/346158197.db2.gz YCIRDRACDKNKJQ-ZFWWWQNUSA-N 1 0 273.336 1.763 40 30 CDEBRO C#C[C@@H](NC(=O)NCC1CC[NH+](C2CC2)CC1)C(C)C ZINC000225594977 189758874 /nfs/dbraw/zinc/75/88/74/189758874.db2.gz XIRKEASJPOAXST-OAHLLOKOSA-N 1 0 277.412 1.818 40 30 CDEBRO Cc1n[n+](CC(=O)c2ccc3c(c2)CCCC3)c(C)n1N ZINC000027788931 374353020 /nfs/dbraw/zinc/35/30/20/374353020.db2.gz YLCAMHMCHRPUIB-UHFFFAOYSA-N 1 0 285.371 1.263 40 30 CDEBRO CCNC(NC[C@@H](C)Cn1nc(C)cc1C)=[NH+]CC ZINC000225528760 375159254 /nfs/dbraw/zinc/15/92/54/375159254.db2.gz OEUZLVWYMMWNOO-LLVKDONJSA-N 1 0 265.405 1.711 40 30 CDEBRO C[C@@H]1C[N@H+](Cc2cccc(C#N)c2)C[C@]12CCNC2=O ZINC000096201621 256820806 /nfs/dbraw/zinc/82/08/06/256820806.db2.gz SYGBJYAPQYSHJB-MLGOLLRUSA-N 1 0 269.348 1.516 40 30 CDEBRO Cc1cc(CNC(=[NH2+])N2CCOCC2)ccc1F ZINC000225545607 130812123 /nfs/dbraw/zinc/81/21/23/130812123.db2.gz DELQUODGSHWCGV-UHFFFAOYSA-N 1 0 251.305 1.281 40 30 CDEBRO CC(C)[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)C1CCOCC1 ZINC000077323422 177253001 /nfs/dbraw/zinc/25/30/01/177253001.db2.gz CPGMWOKRUWXUIC-INIZCTEOSA-N 1 0 293.411 1.684 40 30 CDEBRO COc1cc[nH+]c(N2CCN(c3cc(C#N)ccn3)CC2)c1 ZINC000587878082 342487118 /nfs/dbraw/zinc/48/71/18/342487118.db2.gz YVYYDPMXVPJSNA-UHFFFAOYSA-N 1 0 295.346 1.683 40 30 CDEBRO C=C[C@]1([NH3+])C[C@]1(C(=O)OCC)C(=O)OC(C)(C)C ZINC000096662702 185109244 /nfs/dbraw/zinc/10/92/44/185109244.db2.gz MSOSARRMGWPUFP-STQMWFEESA-N 1 0 255.314 1.165 40 30 CDEBRO C=CCN(C)C(=O)NCCC[N@H+]1CCC[C@@H](C)C1 ZINC000153887093 346436571 /nfs/dbraw/zinc/43/65/71/346436571.db2.gz YGNQLJARZIBKIC-CYBMUJFWSA-N 1 0 253.390 1.936 40 30 CDEBRO C=CCNC(=O)[C@@H](C)N1CCC([NH+]2CCCCC2)CC1 ZINC000026439498 359421924 /nfs/dbraw/zinc/42/19/24/359421924.db2.gz MRCQYYJWOQSBHI-CQSZACIVSA-N 1 0 279.428 1.627 40 30 CDEBRO Cc1ccc(NC(=O)C(=O)N(C)[C@@H](C)CC#N)c(C)n1 ZINC000132185745 375409658 /nfs/dbraw/zinc/40/96/58/375409658.db2.gz NQPKPSSFIQXKBR-JTQLQIEISA-N 1 0 274.324 1.398 40 30 CDEBRO COCC[N@@H+]1C[C@H]2CN(CC#N)CC[C@@]2(c2ccccc2)C1 ZINC000306139299 392104952 /nfs/dbraw/zinc/10/49/52/392104952.db2.gz SUENDLHMGPHUAO-MSOLQXFVSA-N 1 0 299.418 1.732 40 30 CDEBRO Cc1ccc(C[NH+]2CCC3(CC(=O)N(C)O3)CC2)cc1C#N ZINC001549161990 968052356 /nfs/dbraw/zinc/05/23/56/968052356.db2.gz LYBUWVWNHGBSDR-UHFFFAOYSA-N 1 0 299.374 1.995 40 30 CDEBRO O=[n+]1c2c(n(O)c3c1/C(=N/O)CCC3)CCCC2 ZINC000585162709 342228378 /nfs/dbraw/zinc/22/83/78/342228378.db2.gz ZRZZVCSSSNPHRG-MDWZMJQESA-O 1 0 250.278 1.033 40 30 CDEBRO CNc1ccc(/C=N/N2CCOCC2)cc1[N+](=O)[O-] ZINC000033044004 359283448 /nfs/dbraw/zinc/28/34/48/359283448.db2.gz GDXLQVNZZYIRIF-NTEUORMPSA-N 1 0 264.285 1.303 40 30 CDEBRO C=C(C)C#C[C@](O)(C(=O)O[C@H]1C[NH+]2CCC1CC2)C(C)C ZINC000001641815 361467497 /nfs/dbraw/zinc/46/74/97/361467497.db2.gz OIPYMFMOSBQFCM-DOTOQJQBSA-N 1 0 291.391 1.590 40 30 CDEBRO C=CCOC[C@H]1CC[C@H]2[C@H](CC[N@H+]2Cc2cnn(C)c2)O1 ZINC000096186680 378370769 /nfs/dbraw/zinc/37/07/69/378370769.db2.gz KXSXZTCBVFYQDP-PMPSAXMXSA-N 1 0 291.395 1.745 40 30 CDEBRO CNC(NCc1ccc(F)cc1Br)=[NH+]C ZINC000225529228 130811976 /nfs/dbraw/zinc/81/19/76/130811976.db2.gz HAKBSJPORSRTNL-UHFFFAOYSA-N 1 0 274.137 1.883 40 30 CDEBRO N#Cc1ccc(Nc2nccc([C@@H]3CCC[NH2+]3)n2)cn1 ZINC000585289312 342258731 /nfs/dbraw/zinc/25/87/31/342258731.db2.gz HWCWACGWGCAESZ-LBPRGKRZSA-N 1 0 266.308 1.911 40 30 CDEBRO CC(=O)C1=C(C)NC(=[NH2+])N[C@H]1c1ccc2c(c1)OCO2 ZINC000408729576 356127842 /nfs/dbraw/zinc/12/78/42/356127842.db2.gz CKVHKNGHLPGCND-ZDUSSCGKSA-N 1 0 273.292 1.447 40 30 CDEBRO Cc1nnsc1C(=O)NCC#CC[NH+]1CCCCC1 ZINC000075164778 367956430 /nfs/dbraw/zinc/95/64/30/367956430.db2.gz BPTHIRPQNQGUJD-UHFFFAOYSA-N 1 0 278.381 1.066 40 30 CDEBRO Cc1nn(CC(=O)c2ccccc2Cl)c(C)[n+]1N ZINC000027788933 374353015 /nfs/dbraw/zinc/35/30/15/374353015.db2.gz BBMMDDQTGLCXSM-UHFFFAOYSA-N 1 0 265.724 1.038 40 30 CDEBRO CN(C)C(=[NH+]Cc1cn(C)nc1C(F)(F)F)N(C)C ZINC000160805087 375515375 /nfs/dbraw/zinc/51/53/75/375515375.db2.gz OKNGGOLONZIEOM-UHFFFAOYSA-N 1 0 277.294 1.418 40 30 CDEBRO COc1ccc(C(=O)C[n+]2ccccc2)cc1OC ZINC000001668839 390139759 /nfs/dbraw/zinc/13/97/59/390139759.db2.gz QEVSAFHKRMTFHH-UHFFFAOYSA-N 1 0 258.297 1.874 40 30 CDEBRO C[N@@H+]1C[C@H](NC(=O)c2cncnc2)[C@@H](c2ccccc2)C1 ZINC000329554338 391013778 /nfs/dbraw/zinc/01/37/78/391013778.db2.gz GRBFRFCPROXMFO-CABCVRRESA-N 1 0 282.347 1.879 40 30 CDEBRO C=CCN1C(=O)CCC12CC[NH+]([C@H]1CCOC1)CC2 ZINC000096228084 390983053 /nfs/dbraw/zinc/98/30/53/390983053.db2.gz ZEXIDAKUBXSIOH-ZDUSSCGKSA-N 1 0 264.369 1.418 40 30 CDEBRO CCOCCCNC(=[NH2+])Nc1ccc(OC)cc1 ZINC000225544856 130812062 /nfs/dbraw/zinc/81/20/62/130812062.db2.gz LTTSLJXZEXRJBH-UHFFFAOYSA-N 1 0 251.330 1.848 40 30 CDEBRO COc1ccc([C@@H]2NC(=[NH2+])NC(C)=C2C(C)=O)cc1 ZINC000408729035 260030896 /nfs/dbraw/zinc/03/08/96/260030896.db2.gz AGFVMHQHDWAGQJ-ZDUSSCGKSA-N 1 0 259.309 1.727 40 30 CDEBRO CNC(NCc1nccn1CCc1ccccc1)=[NH+]C ZINC000081525076 362208506 /nfs/dbraw/zinc/20/85/06/362208506.db2.gz CGBJEOBUCRWPFD-UHFFFAOYSA-N 1 0 271.368 1.421 40 30 CDEBRO Cc1ccc(NC(=O)C[n+]2ccccc2)cc1[N+](=O)[O-] ZINC000004902491 363265113 /nfs/dbraw/zinc/26/51/13/363265113.db2.gz KNNQMVLHSGWILU-UHFFFAOYSA-O 1 0 272.284 1.829 40 30 CDEBRO CCCCCn1c(C#N)cc(N)c1N1CC[NH+](C)CC1 ZINC000225869070 359626530 /nfs/dbraw/zinc/62/65/30/359626530.db2.gz NKXMMGCCICGRED-UHFFFAOYSA-N 1 0 275.400 1.884 40 30 CDEBRO COCCN1C(=O)C[C@H]2[C@H]1CC[N@@H+]2Cc1cccc(C#N)c1 ZINC000096183843 375061332 /nfs/dbraw/zinc/06/13/32/375061332.db2.gz HUCQACMMHHJORJ-CVEARBPZSA-N 1 0 299.374 1.380 40 30 CDEBRO CCOC(=O)C(CC#CC[NH+](CC)CC)C(=O)OCC ZINC000003156206 375563159 /nfs/dbraw/zinc/56/31/59/375563159.db2.gz NVZPQJQZYNTZPN-UHFFFAOYSA-N 1 0 283.368 1.464 40 30 CDEBRO C[NH+](C)[C@@H]1CCCN(CC(=O)NC2(C#N)CCCCC2)C1 ZINC000078642334 177365294 /nfs/dbraw/zinc/36/52/94/177365294.db2.gz XUHLTSJVXLSZHE-CQSZACIVSA-N 1 0 292.427 1.355 40 30 CDEBRO CCOc1cc([C@@H]2NC(=[NH2+])NC(C)=C2C(C)=O)ccc1O ZINC000408729212 356127941 /nfs/dbraw/zinc/12/79/41/356127941.db2.gz BJTYFVCVWSSADL-AWEZNQCLSA-N 1 0 289.335 1.823 40 30 CDEBRO OCC[C@@H]1CCCC[N@@H+]1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016138003 357489168 /nfs/dbraw/zinc/48/91/68/357489168.db2.gz VUNZXGNWQTWYDB-QCMVDPEJSA-N 1 0 252.358 1.852 40 30 CDEBRO C#CCC(C)(C)OC[C@@H](O)C[N@H+]1CCC[C@H](C)C1 ZINC000035074986 361194963 /nfs/dbraw/zinc/19/49/63/361194963.db2.gz OXEJFWJPBRYXHA-KBPBESRZSA-N 1 0 253.386 1.898 40 30 CDEBRO C[NH+](C)CC#CCNC(=O)Cc1ccc(Cl)cc1 ZINC000075164311 367953575 /nfs/dbraw/zinc/95/35/75/367953575.db2.gz DXTDVBXSIIQEEK-UHFFFAOYSA-N 1 0 264.756 1.564 40 30 CDEBRO C#CC[NH2+]CCNc1ccc([N+](=O)[O-])cc1Cl ZINC000022076801 171352427 /nfs/dbraw/zinc/35/24/27/171352427.db2.gz ODMLBTHVIGDHBB-UHFFFAOYSA-N 1 0 253.689 1.883 40 30 CDEBRO C=CCO[C@@H]1C[C@H]2CN(Cc3ccncc3)CC[N@@H+]2C1 ZINC000096054984 185076131 /nfs/dbraw/zinc/07/61/31/185076131.db2.gz UKFCDXYLROZUFX-JKSUJKDBSA-N 1 0 273.380 1.543 40 30 CDEBRO [NH2+]=C(NCc1ccccn1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225237133 359563172 /nfs/dbraw/zinc/56/31/72/359563172.db2.gz RGAVMGYBHKIZKJ-UHFFFAOYSA-N 1 0 272.268 1.312 40 30 CDEBRO C#CC[NH2+]Cc1cc(-c2ccc(F)cc2)cn2nnnc12 ZINC000019014241 364069296 /nfs/dbraw/zinc/06/92/96/364069296.db2.gz SMBVWZQLPIJNLJ-UHFFFAOYSA-N 1 0 281.294 1.653 40 30 CDEBRO C#CCNC(=O)N1CCC[N@H+](Cc2ccccc2)CC1 ZINC000079264616 374057003 /nfs/dbraw/zinc/05/70/03/374057003.db2.gz XTLOHUDWEANIPW-UHFFFAOYSA-N 1 0 271.364 1.537 40 30 CDEBRO Cn1c2ccccc2[n+](CC(N)=O)c1Cc1ccccc1 ZINC000003073832 375532640 /nfs/dbraw/zinc/53/26/40/375532640.db2.gz CSCUVAPUTSYLQH-UHFFFAOYSA-O 1 0 280.351 1.542 40 30 CDEBRO C=CCN1CC[N@@H+]([C@@H]2CCOC2)Cc2cccnc21 ZINC000096198895 378370687 /nfs/dbraw/zinc/37/06/87/378370687.db2.gz VHZAUOSICMQUDM-CQSZACIVSA-N 1 0 259.353 1.679 40 30 CDEBRO C=CCOC[C@@H]1Cn2nccc2C[N@@H+]([C@H]2CCOC2)C1 ZINC000107210705 391631424 /nfs/dbraw/zinc/63/14/24/391631424.db2.gz CMTAPZIWXWOEBR-ZFWWWQNUSA-N 1 0 277.368 1.306 40 30 CDEBRO NC(=[NH2+])Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000006535388 170211316 /nfs/dbraw/zinc/21/13/16/170211316.db2.gz RQGDLNJGZAXCQO-UHFFFAOYSA-N 1 0 299.290 1.752 40 30 CDEBRO C[N@@H+]1C[C@H](C(=O)NO)C=C2c3cccc4[nH]cc(c43)C[C@@H]21 ZINC000056659708 277202210 /nfs/dbraw/zinc/20/22/10/277202210.db2.gz HDSMKLNPMPPCHR-YGRLFVJLSA-N 1 0 283.331 1.543 40 30 CDEBRO CC[NH+](CC)[C@H]1CS(=O)(=O)OC2=C1CSCC2 ZINC000031750909 356769194 /nfs/dbraw/zinc/76/91/94/356769194.db2.gz XQRBVJVOMHNHTR-JTQLQIEISA-N 1 0 277.411 1.448 40 30 CDEBRO C=CCN1CC[N@@H+]([C@H]2CCOC2)Cc2cccnc21 ZINC000248023052 361252224 /nfs/dbraw/zinc/25/22/24/361252224.db2.gz VHZAUOSICMQUDM-AWEZNQCLSA-N 1 0 259.353 1.679 40 30 CDEBRO C=CCNC(=O)C[N@@H+]1CCC[C@H]1COc1ccccc1 ZINC000079090882 374767826 /nfs/dbraw/zinc/76/78/26/374767826.db2.gz USEANUHKUWRYJR-AWEZNQCLSA-N 1 0 274.364 1.832 40 30 CDEBRO C=CCO[C@@H]1C[C@H]2CN(Cc3cccnc3)CC[N@@H+]2C1 ZINC000096054980 185075537 /nfs/dbraw/zinc/07/55/37/185075537.db2.gz JHYRBASBBOCVIN-JKSUJKDBSA-N 1 0 273.380 1.543 40 30 CDEBRO C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@H+]2Cc1ccc(C)o1 ZINC000096055618 185076095 /nfs/dbraw/zinc/07/60/95/185076095.db2.gz MRDGBSNAJYRUKX-UONOGXRCSA-N 1 0 260.337 1.949 40 30 CDEBRO Cc1cc(C)nc(NC(=[NH2+])NCCc2ccccc2)n1 ZINC000031649203 356767626 /nfs/dbraw/zinc/76/76/26/356767626.db2.gz FVBRWQIUJUHLKQ-UHFFFAOYSA-N 1 0 269.352 1.872 40 30 CDEBRO CCCCn1c(C#N)cc(N)c1N1CC[NH+](CC)CC1 ZINC000225869571 359626147 /nfs/dbraw/zinc/62/61/47/359626147.db2.gz CONFTYGBDLZRHF-UHFFFAOYSA-N 1 0 275.400 1.884 40 30 CDEBRO C[NH+](C)C[C@@H]1CO[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]12 ZINC000575406880 342451852 /nfs/dbraw/zinc/45/18/52/342451852.db2.gz WTYXLOPHAXKDPF-BZUAXINKSA-N 1 0 299.374 1.207 40 30 CDEBRO C[C@@H]1CCC[C@@H](OCC(=O)NC2(C#N)CC[NH+](C)CC2)C1 ZINC000079034506 363398537 /nfs/dbraw/zinc/39/85/37/363398537.db2.gz AGWHEIKWZFLFCQ-ZIAGYGMSSA-N 1 0 293.411 1.686 40 30 CDEBRO O=C1C[N+](=O)C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1 ZINC000010150649 356252254 /nfs/dbraw/zinc/25/22/54/356252254.db2.gz RXBKPDNCXZSXJM-UHFFFAOYSA-N 1 0 297.270 1.895 40 30 CDEBRO CNC(NCc1ccccc1Cn1ccnc1)=[NH+]C ZINC000057887622 373996880 /nfs/dbraw/zinc/99/68/80/373996880.db2.gz HLZDLNYLJWJXKJ-UHFFFAOYSA-N 1 0 257.341 1.226 40 30 CDEBRO C[N+](=O)Cc1cc2c(cc1Br)OCO2 ZINC000255188583 345257107 /nfs/dbraw/zinc/25/71/07/345257107.db2.gz KLVJSYPOYVLBJZ-WCIBSUBMSA-N 1 0 258.071 1.737 40 30 CDEBRO CCN1C(=O)C[C@@H]2[C@@H]1CC[N@@H+]2Cc1cccc(C#N)c1 ZINC000107198274 186162595 /nfs/dbraw/zinc/16/25/95/186162595.db2.gz OGYCTVFQVDRUIK-LSDHHAIUSA-N 1 0 269.348 1.753 40 30 CDEBRO CC[NH+]=C(NCc1ccccn1)N[C@@H]1C[C@H]2CC[C@@H]1O2 ZINC000195546228 358434697 /nfs/dbraw/zinc/43/46/97/358434697.db2.gz UYMRSGOUGOJWLI-MCIONIFRSA-N 1 0 274.368 1.457 40 30 CDEBRO N#CCCN1CC[N@@H+](Cc2ccccc2)CCC1=O ZINC000057467238 359099738 /nfs/dbraw/zinc/09/97/38/359099738.db2.gz LNBZRERAMRZVOL-UHFFFAOYSA-N 1 0 257.337 1.635 40 30 CDEBRO C=CCO[C@@H]1C[C@H]2CN(C(=O)c3cccn3C)CC[N@@H+]2C1 ZINC000096183237 378371512 /nfs/dbraw/zinc/37/15/12/378371512.db2.gz TYRFJKIGKQDUKN-UONOGXRCSA-N 1 0 289.379 1.126 40 30 CDEBRO C[C@@H](Oc1ccccc1)C(=O)NCC#CC[NH+]1CCCC1 ZINC000075164618 391600405 /nfs/dbraw/zinc/60/04/05/391600405.db2.gz BVTAFHCZVVGGSS-OAHLLOKOSA-N 1 0 286.375 1.669 40 30 CDEBRO Cc1cccc(NC(=O)C[N+]23CCN(CC2)CC3)c1C ZINC000021958000 171341999 /nfs/dbraw/zinc/34/19/99/171341999.db2.gz ZFMRDMKFKFCKCH-UHFFFAOYSA-O 1 0 274.388 1.388 40 30 CDEBRO C[NH+]1CCN(c2cc(C#N)nc3c2NCCC3)CC1 ZINC000062711056 523921671 /nfs/dbraw/zinc/92/16/71/523921671.db2.gz XUHVUZLMIRYFLO-UHFFFAOYSA-N 1 0 257.341 1.063 40 30 CDEBRO C=C(C)C[N@@H+]1CCCC[C@@H]1CCNS(C)(=O)=O ZINC000052134012 345247264 /nfs/dbraw/zinc/24/72/64/345247264.db2.gz IZBJERREOUSXDD-GFCCVEGCSA-N 1 0 260.403 1.356 40 30 CDEBRO C[C@H](c1cccc(C#N)c1)[N@@H+]1C[C@@H](C)[C@H](C(N)=O)C1 ZINC000286178335 290246419 /nfs/dbraw/zinc/24/64/19/290246419.db2.gz MVBINIGGFFORBA-JTNHKYCSSA-N 1 0 257.337 1.672 40 30 CDEBRO C[C@H]1CCCN(c2c(N)cc(C#N)n2Cc2nccn2C)C1 ZINC000225865955 375221208 /nfs/dbraw/zinc/22/12/08/375221208.db2.gz WALUXSDKIUCCTD-LBPRGKRZSA-N 1 0 298.394 1.960 40 30 CDEBRO C[NH+]=C(NCCCCC(C)C)NCc1cnn(C)c1 ZINC000080496288 390946502 /nfs/dbraw/zinc/94/65/02/390946502.db2.gz GOENUKJPGUJEEY-UHFFFAOYSA-N 1 0 265.405 1.911 40 30 CDEBRO CC#C[C@@](O)(C(=O)OC1CC[NH+](C)CC1)C(C)C ZINC000005601258 170118029 /nfs/dbraw/zinc/11/80/29/170118029.db2.gz DKHYPPULAXLVIE-AWEZNQCLSA-N 1 0 253.342 1.034 40 30 CDEBRO C=CCNC(=O)c1cc(C)nc(C2CC[NH+](C)CC2)n1 ZINC000072369303 176383826 /nfs/dbraw/zinc/38/38/26/176383826.db2.gz GPLPHYVDLVZAOE-UHFFFAOYSA-N 1 0 274.368 1.510 40 30 CDEBRO C=C(C)C[NH+]1CCC(NC(=O)NC[C@H]2CCCO2)CC1 ZINC000078602719 177359018 /nfs/dbraw/zinc/35/90/18/177359018.db2.gz BFPVRQIPPCYSAN-CQSZACIVSA-N 1 0 281.400 1.505 40 30 CDEBRO CC(=O)C1=C(C)NC(=[NH2+])N[C@@H]1c1ccc([N+](=O)[O-])o1 ZINC000033777449 482652171 /nfs/dbraw/zinc/65/21/71/482652171.db2.gz XTHNTBKRZOHSDK-SNVBAGLBSA-N 1 0 264.241 1.010 40 30 CDEBRO CC[NH+](CC)CC(=O)N[C@@H](C#N)c1ccc(F)cc1F ZINC000068416194 520577151 /nfs/dbraw/zinc/57/71/51/520577151.db2.gz PRTBJSCKOYVIGG-ZDUSSCGKSA-N 1 0 281.306 1.987 40 30 CDEBRO [NH2+]=C(NCc1ccncc1)Nc1ncccc1[N+](=O)[O-] ZINC000225244042 359564941 /nfs/dbraw/zinc/56/49/41/359564941.db2.gz JBQDOZVWFRVDCL-UHFFFAOYSA-N 1 0 272.268 1.312 40 30 CDEBRO C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)C[NH+](C)C)C2 ZINC000096229999 378390076 /nfs/dbraw/zinc/39/00/76/378390076.db2.gz TVULKDBCJDEWHM-INIZCTEOSA-N 1 0 293.411 1.108 40 30 CDEBRO Cc1c(/[NH+]=C\N(C)C)c(=O)n(-c2ccccc2)n1C ZINC000104117844 280197706 /nfs/dbraw/zinc/19/77/06/280197706.db2.gz JKSJGGNPYRSDHF-GDNBJRDFSA-N 1 0 258.325 1.706 40 30 CDEBRO Cc1ccc(NC(=O)C(=O)N(C)[C@H](C)CC#N)c(C)n1 ZINC000132185926 375409404 /nfs/dbraw/zinc/40/94/04/375409404.db2.gz NQPKPSSFIQXKBR-SNVBAGLBSA-N 1 0 274.324 1.398 40 30 CDEBRO Cc1ccnc(N2CCN(C3(C#N)CC[NH+](C)CC3)CC2)c1 ZINC000070503657 390607817 /nfs/dbraw/zinc/60/78/17/390607817.db2.gz XEODRNQEVWBRPK-UHFFFAOYSA-N 1 0 299.422 1.500 40 30 CDEBRO C=CCN1C(=O)CCC12CC[NH+](Cc1cnn(C)c1)CC2 ZINC000096228087 390983117 /nfs/dbraw/zinc/98/31/17/390983117.db2.gz GQCSPKQMSODHAB-UHFFFAOYSA-N 1 0 288.395 1.563 40 30 CDEBRO C[C@H](Oc1ccccc1)C(=O)NCC#CC[NH+]1CCCC1 ZINC000075164613 391600243 /nfs/dbraw/zinc/60/02/43/391600243.db2.gz BVTAFHCZVVGGSS-HNNXBMFYSA-N 1 0 286.375 1.669 40 30 CDEBRO N#CC1(NC(=O)CN2CCC[NH2+]CC2)CCCCCC1 ZINC000022115683 171353434 /nfs/dbraw/zinc/35/34/34/171353434.db2.gz DCMULMYGEACRGO-UHFFFAOYSA-N 1 0 278.400 1.014 40 30 CDEBRO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)[C@H]1CCCO1)C2 ZINC000248179697 361282152 /nfs/dbraw/zinc/28/21/52/361282152.db2.gz XSZMLNRZLFLXSI-ZBFHGGJFSA-N 1 0 278.396 1.808 40 30 CDEBRO Cc1ocnc1CNC(=O)N(C)[C@@H]1CC[N@@H+](C)C[C@H]1C ZINC000329387095 361496885 /nfs/dbraw/zinc/49/68/85/361496885.db2.gz QAOUKPKTNQHFDU-ZWNOBZJWSA-N 1 0 280.372 1.669 40 30 CDEBRO O=C(NCC#CC[NH+]1CCCC1)c1cc(C2CC2)on1 ZINC000075164655 367956424 /nfs/dbraw/zinc/95/64/24/367956424.db2.gz DJDQHURHZYXVQW-UHFFFAOYSA-N 1 0 273.336 1.381 40 30 CDEBRO N#Cc1ccc(C[NH2+]C[C@H]2Cn3ccnc3CO2)cc1 ZINC000096269265 393173030 /nfs/dbraw/zinc/17/30/30/393173030.db2.gz PGHAJKDXLIQCGH-AWEZNQCLSA-N 1 0 268.320 1.443 40 30 biogenic,in-vitro CDEBRO COCc1cc(C)nc(N=NC2CC[NH+](C)CC2)c1C#N ZINC000006545689 170212091 /nfs/dbraw/zinc/21/20/91/170212091.db2.gz WUDWBGZHZYSYET-UHFFFAOYSA-N 1 0 287.367 1.902 40 30 CDEBRO CN(CCC#N)c1ccc(/C=[NH+]/N2CCOCC2)cc1 ZINC000006712420 170231466 /nfs/dbraw/zinc/23/14/66/170231466.db2.gz YWZBUBOJSSHPFA-GHRIWEEISA-N 1 0 272.352 1.703 40 30 CDEBRO C#C[C@H]1CN2CC[C@H]1C[C@@H]2C[NH2+]Cc1ccc2c(c1)OCO2 ZINC000020503773 681521142 /nfs/dbraw/zinc/52/11/42/681521142.db2.gz APLXYHQZRWARLP-HRCADAONSA-N 1 0 298.386 1.849 40 30 biogenic,in-vitro CDEBRO O=C(C[n+]1ccc(/C=N\O)cc1)NCc1ccccc1 ZINC000001882450 230367223 /nfs/dbraw/zinc/36/72/23/230367223.db2.gz RGHUBLRXRSRTHN-UHFFFAOYSA-O 1 0 270.312 1.099 40 30 CDEBRO C=CCO[C@H]1C[C@@H]2CN(Cc3nccs3)CC[N@@H+]2C1 ZINC000096054973 185076010 /nfs/dbraw/zinc/07/60/10/185076010.db2.gz PXTUZUPJWZYRDH-OLZOCXBDSA-N 1 0 279.409 1.604 40 30 CDEBRO CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(OCCC#N)c1 ZINC000017040027 356452770 /nfs/dbraw/zinc/45/27/70/356452770.db2.gz GJLWZPKFGPHQGV-UHFFFAOYSA-N 1 0 286.339 1.165 40 30 CDEBRO C=CCN(Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000575422361 356807825 /nfs/dbraw/zinc/80/78/25/356807825.db2.gz VAOALRPMBUEXEI-CQSZACIVSA-N 1 0 280.393 1.444 40 30 CDEBRO C#C[C@]1(O)CCCC[C@H]1[NH2+]CCc1ccc2c(c1)OCO2 ZINC000226097659 360651751 /nfs/dbraw/zinc/65/17/51/360651751.db2.gz IGQCKBRLYDNLOL-SJORKVTESA-N 1 0 287.359 1.854 40 30 CDEBRO O=C(NCC#CC[NH+]1CCCC1)Nc1ccccc1 ZINC000075164661 367956510 /nfs/dbraw/zinc/95/65/10/367956510.db2.gz ZNQPHBQSRRNHLL-UHFFFAOYSA-N 1 0 257.337 1.907 40 30 CDEBRO CCN1CC[NH+](C[C@@H](C)CNc2cnc(C#N)cn2)CC1 ZINC000121803552 373122783 /nfs/dbraw/zinc/12/27/83/373122783.db2.gz MWJIPVBXQLJAKN-ZDUSSCGKSA-N 1 0 288.399 1.034 40 30 CDEBRO N#Cc1ccc(N2CCC[C@@H]2C[NH+]2CCCCC2)nn1 ZINC000160451375 391047720 /nfs/dbraw/zinc/04/77/20/391047720.db2.gz KZGVRFPKBLMGEI-CQSZACIVSA-N 1 0 271.368 1.803 40 30 CDEBRO C[NH+](C)CCCNC(=S)Nc1ccc(CC#N)cc1 ZINC000007369121 170279663 /nfs/dbraw/zinc/27/96/63/170279663.db2.gz ADATZYRZBZZFOJ-UHFFFAOYSA-N 1 0 276.409 1.991 40 30 CDEBRO CCOC(=O)[C@@H]1CCC[N@@H+]([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)C1 ZINC000016682729 527843990 /nfs/dbraw/zinc/84/39/90/527843990.db2.gz NCGYHLNQCPKBQZ-JFTRQSNESA-N 1 0 280.368 1.890 40 30 CDEBRO C=CCO[C@@H]1C[C@H]2CN(Cc3cccn3C)CC[N@@H+]2C1 ZINC000096063754 185084559 /nfs/dbraw/zinc/08/45/59/185084559.db2.gz HTFKEJMJYOZJRH-JKSUJKDBSA-N 1 0 275.396 1.486 40 30 CDEBRO Cc1nccnc1CC[NH2+]Cc1cccc(C#N)c1 ZINC000339533388 359412053 /nfs/dbraw/zinc/41/20/53/359412053.db2.gz SSVARLAQJJXPKG-UHFFFAOYSA-N 1 0 252.321 1.989 40 30 CDEBRO C=CCc1cc(CN2CCOCC2)c(O)c(OC)c1 ZINC000031637915 364947762 /nfs/dbraw/zinc/94/77/62/364947762.db2.gz UPCZNIJXFFIBBU-UHFFFAOYSA-N 1 0 263.337 1.962 40 30 CDEBRO O=C(Cc1ccccc1)NCC#CC[NH+]1CCCCC1 ZINC000075164764 367956064 /nfs/dbraw/zinc/95/60/64/367956064.db2.gz ALHOQRCUBODWHL-UHFFFAOYSA-N 1 0 270.376 1.835 40 30 CDEBRO C[N@H+](CC#CCNC(=O)C1CC1)Cc1ccccc1 ZINC000075165111 391601265 /nfs/dbraw/zinc/60/12/65/391601265.db2.gz JYJCOXVCZGWHQU-UHFFFAOYSA-N 1 0 256.349 1.648 40 30 CDEBRO CC#C[C@@](O)(C(=O)O[C@H]1C[NH+]2CCC1CC2)C(C)C ZINC000001641752 169731846 /nfs/dbraw/zinc/73/18/46/169731846.db2.gz PIQGPSJRLJWWML-ZFWWWQNUSA-N 1 0 265.353 1.034 40 30 CDEBRO NC(=[NH2+])NN=Cc1cccc(OCc2ccccc2)c1 ZINC000031648115 359167903 /nfs/dbraw/zinc/16/79/03/359167903.db2.gz OYMSXHFUKGKODW-VCHYOVAHSA-N 1 0 268.320 1.873 40 30 CDEBRO CN(C)[C@@H]1COC[C@@H]2C[N@H+](Cc3cccc(C#N)c3)C[C@@H]21 ZINC000096185722 375061253 /nfs/dbraw/zinc/06/12/53/375061253.db2.gz UAXBNOICCQJKFT-YESZJQIVSA-N 1 0 285.391 1.567 40 30 CDEBRO C#CCC(C)(C)OC[C@H](O)C[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000226624644 375377480 /nfs/dbraw/zinc/37/74/80/375377480.db2.gz ULYFPOYSVRWWBS-MELADBBJSA-N 1 0 269.385 1.275 40 30 CDEBRO COc1ccc(C(=O)ONC(C)=[NH2+])cc1NC(C)=O ZINC000227153917 375453866 /nfs/dbraw/zinc/45/38/66/375453866.db2.gz LKPQLJJHYAPCOH-UHFFFAOYSA-N 1 0 265.269 1.103 40 30 CDEBRO COCC[N@@H+]1C[C@H]2CN(CC#N)CC[C@]2(c2ccccc2)C1 ZINC000096083256 185092892 /nfs/dbraw/zinc/09/28/92/185092892.db2.gz SUENDLHMGPHUAO-QZTJIDSGSA-N 1 0 299.418 1.732 40 30 CDEBRO C=CCO[C@@H]1C[C@H]2CN(Cc3ccccn3)CC[N@@H+]2C1 ZINC000096110684 185101420 /nfs/dbraw/zinc/10/14/20/185101420.db2.gz JFGWDQKGGSGPOY-JKSUJKDBSA-N 1 0 273.380 1.543 40 30 CDEBRO C=C[C@]1([NH3+])C[C@@]1(C(=O)OCC)C(=O)OC(C)(C)C ZINC000096662703 185108785 /nfs/dbraw/zinc/10/87/85/185108785.db2.gz MSOSARRMGWPUFP-QWHCGFSZSA-N 1 0 255.314 1.165 40 30 CDEBRO COCCCCNC(=[NH2+])Nc1ccc(OC)cc1 ZINC000170913774 362107375 /nfs/dbraw/zinc/10/73/75/362107375.db2.gz DJAXXSROMNDSRB-UHFFFAOYSA-N 1 0 251.330 1.848 40 30 CDEBRO Cc1cc(/C=N/O)cnc1N1CC[NH+](C(C)C)CC1 ZINC000072222654 390623062 /nfs/dbraw/zinc/62/30/62/390623062.db2.gz VTALQBXYBRELSX-MHWRWJLKSA-N 1 0 262.357 1.729 40 30 CDEBRO C[C@@H](c1cccc(C#N)c1)[N@@H+]1C[C@@H](C)[C@H](C(N)=O)C1 ZINC000286178345 287142409 /nfs/dbraw/zinc/14/24/09/287142409.db2.gz MVBINIGGFFORBA-UHIISALHSA-N 1 0 257.337 1.672 40 30 CDEBRO CCCCN1c2ccccc2C(=NNC(N)=[NH2+])C1=O ZINC000040163991 174197026 /nfs/dbraw/zinc/19/70/26/174197026.db2.gz PQLFMJFHJRSLEG-LFIBNONCSA-N 1 0 259.313 1.020 40 30 CDEBRO CCOc1cc2c(cc1CNC(NC)=[NH+]C)O[C@H](C)C2 ZINC000061735271 520789407 /nfs/dbraw/zinc/78/94/07/520789407.db2.gz WOVNDFNGBUPHJG-SNVBAGLBSA-N 1 0 277.368 1.704 40 30 CDEBRO CC1(C)N(O)C2=C(c3ccccc3C2=NO)[N+](=O)C1(C)C ZINC000100745208 364242085 /nfs/dbraw/zinc/24/20/85/364242085.db2.gz ZBJZGOQXNMZXEK-WJDWOHSUSA-N 1 0 287.319 1.700 40 30 CDEBRO C[N@@H+]1CC[C@]2(C1)COCCN(C(=O)c1cccc(C#N)c1)C2 ZINC000096201939 375062109 /nfs/dbraw/zinc/06/21/09/375062109.db2.gz GZPSFLWOYBHWKV-QGZVFWFLSA-N 1 0 299.374 1.353 40 30 CDEBRO C=CCO[C@@H]1C[C@H]2CN(C(=O)c3ccncc3)CC[N@@H+]2C1 ZINC000096183248 378371542 /nfs/dbraw/zinc/37/15/42/378371542.db2.gz DQQPFZGULIYSMJ-LSDHHAIUSA-N 1 0 287.363 1.183 40 30 CDEBRO COCC[N@@H+]1C[C@@H]2CN(CC#N)CC[C@]2(c2ccccc2)C1 ZINC000096083255 390912680 /nfs/dbraw/zinc/91/26/80/390912680.db2.gz SUENDLHMGPHUAO-ZWKOTPCHSA-N 1 0 299.418 1.732 40 30 CDEBRO Cc1cccc(NC(=[NH2+])Nc2nc(C)c(CC#N)c(=O)[nH]2)c1 ZINC000020503617 171227977 /nfs/dbraw/zinc/22/79/77/171227977.db2.gz WENNQWFNZWAYED-UHFFFAOYSA-N 1 0 296.334 1.511 40 30 CDEBRO C[NH+]=C(NCCN1CCOCC1(C)C)NCc1ccco1 ZINC000171413358 362109115 /nfs/dbraw/zinc/10/91/15/362109115.db2.gz NDFFGVPBTWHESU-UHFFFAOYSA-N 1 0 294.399 1.055 40 30 CDEBRO CC(=O)c1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1 ZINC000004129514 363191267 /nfs/dbraw/zinc/19/12/67/363191267.db2.gz PKYJCWPNSOOWDJ-UHFFFAOYSA-O 1 0 298.366 1.881 40 30 CDEBRO N#Cc1cccc(N2CCOC[C@]3(CCC[NH2+]C3)C2)c1 ZINC000096228994 375063281 /nfs/dbraw/zinc/06/32/81/375063281.db2.gz KMXVBIIFNKCRQA-INIZCTEOSA-N 1 0 271.364 1.765 40 30 CDEBRO CCCCCCCNC(=O)CN1CCC[NH2+]CC1 ZINC000100891074 390411405 /nfs/dbraw/zinc/41/14/05/390411405.db2.gz VPKOBNWHLHBVFT-UHFFFAOYSA-N 1 0 255.406 1.368 40 30 CDEBRO C=CCO[C@@H]1C[C@@H]2CN(Cc3ccncc3)CC[N@@H+]2C1 ZINC000096054982 185075403 /nfs/dbraw/zinc/07/54/03/185075403.db2.gz UKFCDXYLROZUFX-HZPDHXFCSA-N 1 0 273.380 1.543 40 30 CDEBRO CC(C)CCNC(=[NH2+])Nc1ncccc1[N+](=O)[O-] ZINC000225243812 359564706 /nfs/dbraw/zinc/56/47/06/359564706.db2.gz XPWRMEROPHGBTQ-UHFFFAOYSA-N 1 0 251.290 1.763 40 30 CDEBRO Cc1c(C[NH+]=C(N(C)C)N(C)C)cccc1[N+](=O)[O-] ZINC000225620621 130813415 /nfs/dbraw/zinc/81/34/15/130813415.db2.gz BYHSSPVAGKTORL-UHFFFAOYSA-N 1 0 264.329 1.882 40 30 CDEBRO CC(=O)/C(=C\c1ccc([N+](=O)[O-])o1)C(=O)CC[NH+](C)C ZINC000005552657 170112579 /nfs/dbraw/zinc/11/25/79/170112579.db2.gz KWVPPOCNSGWGCC-DHZHZOJOSA-N 1 0 280.280 1.681 40 30 CDEBRO C[NH+](C)CCCNC1=CC(=O)c2ccccc2C1=O ZINC000104181802 230393475 /nfs/dbraw/zinc/39/34/75/230393475.db2.gz FDFBRWBTHXMNBM-UHFFFAOYSA-N 1 0 258.321 1.491 40 30 CDEBRO CCCCn1c(C#N)cc(N)c1N1CC[NH+](C)CC1 ZINC000225868994 361751861 /nfs/dbraw/zinc/75/18/61/361751861.db2.gz BZYPOKQHUDSOKT-UHFFFAOYSA-N 1 0 261.373 1.494 40 30 CDEBRO C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@@H+]2Cc1ccccn1 ZINC000096082995 185093239 /nfs/dbraw/zinc/09/32/39/185093239.db2.gz OQRWPDYFWLMLMK-UONOGXRCSA-N 1 0 257.337 1.443 40 30 CDEBRO CC(=O)N1CCO[C@H]2CC[N@H+](Cc3cccc(C#N)c3)C[C@@H]21 ZINC000108532735 186222275 /nfs/dbraw/zinc/22/22/75/186222275.db2.gz ZGFHRUCGFTYUMC-IRXDYDNUSA-N 1 0 299.374 1.380 40 30 CDEBRO C=CCNC(=O)[C@H](C)N1CCC([NH+]2CCCCC2)CC1 ZINC000026439501 359421713 /nfs/dbraw/zinc/42/17/13/359421713.db2.gz MRCQYYJWOQSBHI-AWEZNQCLSA-N 1 0 279.428 1.627 40 30 CDEBRO C=CC[NH2+]C[C@H](O)COc1ccc(C(=O)CC)cc1 ZINC000016739485 373852458 /nfs/dbraw/zinc/85/24/58/373852458.db2.gz FQJQFPWFPBALIP-ZDUSSCGKSA-N 1 0 263.337 1.795 40 30 CDEBRO C=CCNC(=O)c1nccnc1C[C@@H]1CCC[N@@H+](C)C1 ZINC000257241010 190018678 /nfs/dbraw/zinc/01/86/78/190018678.db2.gz HWGUPGWWZXONRL-LBPRGKRZSA-N 1 0 274.368 1.277 40 30 CDEBRO C#CCNC(=O)C1CCN(c2nc3ccccc3n2C)CC1 ZINC000012221688 391643100 /nfs/dbraw/zinc/64/31/00/391643100.db2.gz OMHNDNJXKJFALO-UHFFFAOYSA-N 1 0 296.374 1.539 40 30 CDEBRO C=C(C)C#C[C@@](O)(C(=O)O[C@H]1C[NH+]2CCC1CC2)C(C)C ZINC000001641814 391782495 /nfs/dbraw/zinc/78/24/95/391782495.db2.gz OIPYMFMOSBQFCM-RDJZCZTQSA-N 1 0 291.391 1.590 40 30 CDEBRO Cc1cc(Cl)nc(NC(=[NH2+])N2CCCCC2)n1 ZINC000020353362 171156726 /nfs/dbraw/zinc/15/67/26/171156726.db2.gz QUMLOFYYLYSHQR-UHFFFAOYSA-N 1 0 253.737 1.871 40 30 CDEBRO C#CCNC(=[NH+]CC)N(C)Cc1cccc(OC)c1 ZINC000073738098 545558670 /nfs/dbraw/zinc/55/86/70/545558670.db2.gz PJQULYOQNFICSJ-UHFFFAOYSA-N 1 0 259.353 1.726 40 30 CDEBRO C=CCO[C@H]1C[C@H]2CN(Cc3nccs3)CC[N@@H+]2C1 ZINC000096054975 185076680 /nfs/dbraw/zinc/07/66/80/185076680.db2.gz PXTUZUPJWZYRDH-STQMWFEESA-N 1 0 279.409 1.604 40 30 CDEBRO CC(C)CCNC(=[NH2+])Nc1ccc([N+](=O)[O-])cn1 ZINC000225236960 359563159 /nfs/dbraw/zinc/56/31/59/359563159.db2.gz SPDGNNWVLDEUIY-UHFFFAOYSA-N 1 0 251.290 1.763 40 30 CDEBRO CC(C)(C[NH3+])NS(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000168975486 373845911 /nfs/dbraw/zinc/84/59/11/373845911.db2.gz HHYWPXPLXYBKDM-UHFFFAOYSA-N 1 0 287.772 1.227 40 30 CDEBRO COC[C@@]1(CNc2cccc(F)c2C#N)CCC[NH2+]1 ZINC000261586032 140356642 /nfs/dbraw/zinc/35/66/42/140356642.db2.gz IQWIXOVDEZYVRB-AWEZNQCLSA-N 1 0 263.316 1.878 40 30 CDEBRO C=CC[NH2+]Cc1cc(Cl)c(OCC(N)=O)c(OCC)c1 ZINC000008253753 170327340 /nfs/dbraw/zinc/32/73/40/170327340.db2.gz PUOLCELCTHWYAV-UHFFFAOYSA-N 1 0 298.770 1.878 40 30 CDEBRO C[NH+](C)CCCCCCCCCNC(=O)/C=N/O ZINC000020215510 171078060 /nfs/dbraw/zinc/07/80/60/171078060.db2.gz YDSYQLXKFXSCRN-NTCAYCPXSA-N 1 0 257.378 1.855 40 30 CDEBRO CCN(CC)[C@@H](CNC(=[NH2+])N(C)C)c1ccccc1 ZINC000170906534 362106192 /nfs/dbraw/zinc/10/61/92/362106192.db2.gz OFEBGSYQGAYTCL-AWEZNQCLSA-N 1 0 262.401 1.946 40 30 CDEBRO C=CCN1C(=O)CCC[C@]12CCCN(C(=O)C[NH+](C)C)C2 ZINC000096229998 390983483 /nfs/dbraw/zinc/98/34/83/390983483.db2.gz TVULKDBCJDEWHM-MRXNPFEDSA-N 1 0 293.411 1.108 40 30 CDEBRO [NH2+]=C(NCCc1ccccc1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225233775 130807680 /nfs/dbraw/zinc/80/76/80/130807680.db2.gz YALJQEIUAUDPTC-UHFFFAOYSA-N 1 0 285.307 1.959 40 30 CDEBRO C=CC[NH2+]Cc1cc(Cl)c(OCC(N)=O)c(OC)c1 ZINC000008470032 170337021 /nfs/dbraw/zinc/33/70/21/170337021.db2.gz FACZYNXZBDDSGT-UHFFFAOYSA-N 1 0 284.743 1.488 40 30 CDEBRO C=CC[N@H+]1CC[C@H]2OCCC[C@@]2(COCC(=O)N(C)C)C1 ZINC000096065042 185084055 /nfs/dbraw/zinc/08/40/55/185084055.db2.gz YNIWLIHBTRUNIP-ZBFHGGJFSA-N 1 0 296.411 1.148 40 30 CDEBRO CC(=O)Nc1ccc(CC(=[NH2+])NOC(=O)C(C)C)cc1 ZINC000096191258 358716079 /nfs/dbraw/zinc/71/60/79/358716079.db2.gz RXZJBQRSRIIMCA-UHFFFAOYSA-N 1 0 277.324 1.659 40 30 CDEBRO C[C@H](CNC(=[NH2+])N1CCOCC1)Oc1ccc(F)cc1 ZINC000225455616 374432731 /nfs/dbraw/zinc/43/27/31/374432731.db2.gz LBLGNLVOYVKPFQ-LLVKDONJSA-N 1 0 281.331 1.240 40 30 CDEBRO C=CCNC(=O)c1cc([C@H]2CCC[N@@H+](C)C2)nc(C)n1 ZINC000257268600 190023608 /nfs/dbraw/zinc/02/36/08/190023608.db2.gz MMJSIEJISONTGX-LBPRGKRZSA-N 1 0 274.368 1.510 40 30 CDEBRO C[N@@H+]1CCC[C@]2(CN(c3cccc(C#N)c3)CCO2)C1 ZINC000063527688 277070814 /nfs/dbraw/zinc/07/08/14/277070814.db2.gz QCAIHBGAQLIXRY-MRXNPFEDSA-N 1 0 271.364 1.859 40 30 CDEBRO O=C(C[n+]1ccccc1)N1CCCc2ccccc21 ZINC000004967400 363273082 /nfs/dbraw/zinc/27/30/82/363273082.db2.gz GRTOQJMSDPWYRK-UHFFFAOYSA-N 1 0 253.325 1.954 40 30 CDEBRO N#Cc1ccc(S(=O)(=O)CCn2ccnc2)cc1 ZINC000081512398 359132446 /nfs/dbraw/zinc/13/24/46/359132446.db2.gz SJWBZKYVHNRPHC-UHFFFAOYSA-N 1 0 261.306 1.229 40 30 CDEBRO Cc1ccc(NC2=NC3(CCCC3)NC(=[NH2+])N2)cc1 ZINC000000203776 390135056 /nfs/dbraw/zinc/13/50/56/390135056.db2.gz DUQVLTOGLKVROD-UHFFFAOYSA-N 1 0 257.341 1.970 40 30 CDEBRO C=CCOC[C@H]1Cn2nccc2C[N@@H+]([C@@H]2CCOC2)C1 ZINC000096189047 342557984 /nfs/dbraw/zinc/55/79/84/342557984.db2.gz CMTAPZIWXWOEBR-UKRRQHHQSA-N 1 0 277.368 1.306 40 30 CDEBRO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)c1ccnnc1)C2 ZINC000096071431 185086832 /nfs/dbraw/zinc/08/68/32/185086832.db2.gz XIHSQJRQBGACIJ-INIZCTEOSA-N 1 0 286.379 1.733 40 30 CDEBRO CC(=O)Nc1ccc(C(=O)C[n+]2ccccc2)cc1 ZINC000003155261 355995408 /nfs/dbraw/zinc/99/54/08/355995408.db2.gz YYECZIKNCXBBRM-UHFFFAOYSA-O 1 0 255.297 1.815 40 30 CDEBRO O=C(NCC#CC[NH+]1CCCC1)NCc1ccccc1 ZINC000075164675 391600602 /nfs/dbraw/zinc/60/06/02/391600602.db2.gz LHEFHKCNKLURLZ-UHFFFAOYSA-N 1 0 271.364 1.585 40 30 CDEBRO COc1ccc(C(=NNC(N)=[NH2+])c2ccc(OC)cc2)cc1 ZINC000006484201 170205090 /nfs/dbraw/zinc/20/50/90/170205090.db2.gz WXKLHXOGOCZMGS-UHFFFAOYSA-N 1 0 298.346 1.730 40 30 CDEBRO C=CC[NH2+][C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000022079828 171352412 /nfs/dbraw/zinc/35/24/12/171352412.db2.gz IJMKGRQZNKMXQN-LLVKDONJSA-N 1 0 275.264 1.002 40 30 CDEBRO CC[NH+](CC)CC(=O)N[C@H](C#N)c1ccc(F)cc1F ZINC000068416197 520581725 /nfs/dbraw/zinc/58/17/25/520581725.db2.gz PRTBJSCKOYVIGG-CYBMUJFWSA-N 1 0 281.306 1.987 40 30 CDEBRO C[NH+]1CCN(c2c(N)cc(C#N)n2Cc2ccccc2)CC1 ZINC000225869197 361756613 /nfs/dbraw/zinc/75/66/13/361756613.db2.gz UCXFHAWAHFRTEM-UHFFFAOYSA-N 1 0 295.390 1.742 40 30 CDEBRO C=CCO[C@@H]1C[C@@H]2CN(Cc3nccs3)CC[N@@H+]2C1 ZINC000096054972 185075695 /nfs/dbraw/zinc/07/56/95/185075695.db2.gz PXTUZUPJWZYRDH-CHWSQXEVSA-N 1 0 279.409 1.604 40 30 CDEBRO N#Cc1ccc(Nc2cnc([C@H]3CCCC[NH2+]3)cn2)cn1 ZINC000585292210 342259031 /nfs/dbraw/zinc/25/90/31/342259031.db2.gz YKGVLQRHGRBKMD-CYBMUJFWSA-N 1 0 280.335 1.723 40 30 CDEBRO C=CCO[C@H]1C[C@@H]2CN(Cc3ccccn3)CC[N@@H+]2C1 ZINC000096110683 348741664 /nfs/dbraw/zinc/74/16/64/348741664.db2.gz JFGWDQKGGSGPOY-CVEARBPZSA-N 1 0 273.380 1.543 40 30 CDEBRO Cc1ccc(S(=O)(=O)OC[C@H]2CC[N@@H+](C)C2)cc1 ZINC000079436967 356996378 /nfs/dbraw/zinc/99/63/78/356996378.db2.gz VJTVJXQQQBHVNN-LBPRGKRZSA-N 1 0 269.366 1.652 40 30 CDEBRO C#CCC(C)(C)OC[C@@H](O)C[N@H+]1CCC[C@@H](C)C1 ZINC000035074985 361193978 /nfs/dbraw/zinc/19/39/78/361193978.db2.gz OXEJFWJPBRYXHA-KGLIPLIRSA-N 1 0 253.386 1.898 40 30 CDEBRO CCN(Cc1cccc(C#N)c1)C(=O)[C@@H]([NH3+])C(C)C ZINC000079421014 374405030 /nfs/dbraw/zinc/40/50/30/374405030.db2.gz WTGXBSCITKNLDT-AWEZNQCLSA-N 1 0 259.353 1.890 40 30 CDEBRO C=C(C)CN1c2ccc(OCC[NH3+])cc2CCC1=O ZINC000218792768 375899402 /nfs/dbraw/zinc/89/94/02/375899402.db2.gz FRYYNJXAHIDNQC-UHFFFAOYSA-N 1 0 260.337 1.879 40 30 CDEBRO C=CC[N@H+]1CC[C@H]2[C@@H]1CCN2C(=O)c1cncc(C)c1 ZINC000096184356 378370493 /nfs/dbraw/zinc/37/04/93/378370493.db2.gz SQRYXYDXQDSPIE-GJZGRUSLSA-N 1 0 271.364 1.865 40 30 CDEBRO C=CCN1CC2(CC[NH+](Cc3ccco3)CC2)OCC1=O ZINC000096201361 391772104 /nfs/dbraw/zinc/77/21/04/391772104.db2.gz DKTSWEDWNYKNIE-UHFFFAOYSA-N 1 0 290.363 1.659 40 30 CDEBRO CCNC(NCc1cnn(-c2ccccc2)c1)=[NH+]CC ZINC000079335529 393131981 /nfs/dbraw/zinc/13/19/81/393131981.db2.gz FVRHGMXCDOZQIR-UHFFFAOYSA-N 1 0 271.368 1.947 40 30 CDEBRO C=C(C)C[NH+]1CCC(NC(=O)c2cnn(C)c2C)CC1 ZINC000106037242 526602096 /nfs/dbraw/zinc/60/20/96/526602096.db2.gz ZFEWPCSMISHPQK-UHFFFAOYSA-N 1 0 276.384 1.499 40 30 CDEBRO COc1cc(C(=O)C[n+]2ccccc2)ccc1OC(C)=O ZINC000001667175 355944950 /nfs/dbraw/zinc/94/49/50/355944950.db2.gz AYOSOPQFLZOTIR-UHFFFAOYSA-N 1 0 286.307 1.791 40 30 CDEBRO CN(C)CC(C[NH+](C)C)C(=O)C=Cc1ccc(O)cc1 ZINC000001581524 390139948 /nfs/dbraw/zinc/13/99/48/390139948.db2.gz QOUBEALVRUOYCO-JXMROGBWSA-N 1 0 276.380 1.714 40 30 CDEBRO C=CCOC[C@H]1Cn2nccc2C[N@@H+]([C@H]2CCOC2)C1 ZINC000107210703 391631782 /nfs/dbraw/zinc/63/17/82/391631782.db2.gz CMTAPZIWXWOEBR-HIFRSBDPSA-N 1 0 277.368 1.306 40 30 CDEBRO Cc1nn(CC(=O)c2ccccc2)c(N=CN(C)C)[s+]1 ZINC000004276873 169952328 /nfs/dbraw/zinc/95/23/28/169952328.db2.gz XNMXNITVYCIZLA-UHFFFAOYSA-N 1 0 289.384 1.843 40 30 CDEBRO C=CCOc1ccc(C[NH2+]C[C@H](C)O)cc1OC ZINC000006585893 170216439 /nfs/dbraw/zinc/21/64/39/170216439.db2.gz DTXGHMSJOVGTLQ-NSHDSACASA-N 1 0 251.326 1.730 40 30 CDEBRO CCNC(NC[C@H](C)Cn1nc(C)cc1C)=[NH+]CC ZINC000225528729 535786969 /nfs/dbraw/zinc/78/69/69/535786969.db2.gz OEUZLVWYMMWNOO-NSHDSACASA-N 1 0 265.405 1.711 40 30 CDEBRO C=CC[n+]1ccc(/C=N/NC(N)=S)c2ccccc21 ZINC000001567122 355940147 /nfs/dbraw/zinc/94/01/47/355940147.db2.gz ATDQVIIKUPWRJN-UHFFFAOYSA-O 1 0 271.369 1.480 40 30 CDEBRO CO[C@@H](CNC(=[NH2+])N1CCOCC1)c1cccc(Cl)c1 ZINC000225455776 374432456 /nfs/dbraw/zinc/43/24/56/374432456.db2.gz DILMAXZQPOKJLY-ZDUSSCGKSA-N 1 0 297.786 1.674 40 30 CDEBRO N#Cc1cnc(Nc2cccc([C@H]3CCC[NH2+]3)n2)s1 ZINC000585291177 342258819 /nfs/dbraw/zinc/25/88/19/342258819.db2.gz MPAGMIRZJSIEIJ-SNVBAGLBSA-N 1 0 271.349 2.000 40 30 CDEBRO CC[NH+](CC)[C@@H]1CS(=O)(=O)OC2=C1CSCC2 ZINC000031750906 356769120 /nfs/dbraw/zinc/76/91/20/356769120.db2.gz XQRBVJVOMHNHTR-SNVBAGLBSA-N 1 0 277.411 1.448 40 30 CDEBRO CC(=O)Nc1cc2cc(/[NH+]=C\N(C)C)ccc2oc1=O ZINC000104237395 358953148 /nfs/dbraw/zinc/95/31/48/358953148.db2.gz GWPRGAWTEWNAPC-NVNXTCNLSA-N 1 0 273.292 1.973 40 30 CDEBRO C[C@H]([NH2+][C@@H]1CC(C)(C)OC1(C)C)C(=O)N(C)CCC#N ZINC000132646648 359062783 /nfs/dbraw/zinc/06/27/83/359062783.db2.gz ZMMMQSWIWSVSFZ-NWDGAFQWSA-N 1 0 281.400 1.683 40 30 CDEBRO CC[NH+]=C(NCCSC)NCc1ccccn1 ZINC000225543135 374211362 /nfs/dbraw/zinc/21/13/62/374211362.db2.gz JVKVZMXGBRZRBA-UHFFFAOYSA-N 1 0 252.387 1.500 40 30 CDEBRO C=CC1CC[NH+](CCC(=O)N2CCN(C)CC2)CC1 ZINC000225770546 375199936 /nfs/dbraw/zinc/19/99/36/375199936.db2.gz HBOVGPURDURBQH-UHFFFAOYSA-N 1 0 265.401 1.049 40 30 CDEBRO COc1ccc([C@H]2NC(=[NH2+])NC(C)=C2C(C)=O)cc1 ZINC000408729029 260030972 /nfs/dbraw/zinc/03/09/72/260030972.db2.gz AGFVMHQHDWAGQJ-CYBMUJFWSA-N 1 0 259.309 1.727 40 30 CDEBRO O/N=C1/C2CN3CC1(Cc1ccc(O)cc1)C[N@H+](C2)CC3 ZINC000104527738 346489979 /nfs/dbraw/zinc/48/99/79/346489979.db2.gz HXFWYRFWSNITJW-ICFOKQHNSA-N 1 0 287.363 1.012 40 30 CDEBRO CN(C)C(=O)[C@H]1C[C@H]2[C@H](CC[N@@H+]2Cc2cccc(C#N)c2)O1 ZINC000096183608 375061162 /nfs/dbraw/zinc/06/11/62/375061162.db2.gz DRGYJOFLRRHEFR-HRCADAONSA-N 1 0 299.374 1.378 40 30 CDEBRO C[N@@H+]1CC[C@@]2(C1)COCCN(Cc1cccc(C#N)c1)C2 ZINC000096201918 375062403 /nfs/dbraw/zinc/06/24/03/375062403.db2.gz GUPRGULFAOASTP-KRWDZBQOSA-N 1 0 285.391 1.712 40 30 CDEBRO [NH2+]=C1CCCN1CC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000004729650 279618731 /nfs/dbraw/zinc/61/87/31/279618731.db2.gz WELWXNHDBUTOQA-UHFFFAOYSA-O 1 0 261.389 1.935 40 30 CDEBRO C[C@@H]([NH2+][C@H]1CC(C)(C)OC1(C)C)C(=O)N(C)CCC#N ZINC000132647272 329527938 /nfs/dbraw/zinc/52/79/38/329527938.db2.gz ZMMMQSWIWSVSFZ-NEPJUHHUSA-N 1 0 281.400 1.683 40 30 CDEBRO CC(=O)Nc1ccc[n+](CC(=O)c2ccc(F)cc2)c1 ZINC000001593413 355941151 /nfs/dbraw/zinc/94/11/51/355941151.db2.gz RNGFUYMZMVKQCB-UHFFFAOYSA-O 1 0 273.287 1.955 40 30 CDEBRO O=C(C[n+]1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000004309931 360543381 /nfs/dbraw/zinc/54/33/81/360543381.db2.gz LPQWZLVYGAZMFN-UHFFFAOYSA-O 1 0 258.257 1.521 40 30 CDEBRO COCCNC(=O)NCC#CC[NH+](C(C)C)C(C)C ZINC000075164543 367950088 /nfs/dbraw/zinc/95/00/88/367950088.db2.gz VROHADPZFAXFRH-UHFFFAOYSA-N 1 0 269.389 1.054 40 30 CDEBRO C#CCOC(=O)c1cc(NC)ccc1N1CC[NH+](C)CC1 ZINC000226278151 393191541 /nfs/dbraw/zinc/19/15/41/393191541.db2.gz MFURTDOOLQZAAH-UHFFFAOYSA-N 1 0 287.363 1.270 40 30 CDEBRO C=C(C)C[NH+]1CCC(NC(=O)NC[C@@H]2CCCO2)CC1 ZINC000078602717 177359030 /nfs/dbraw/zinc/35/90/30/177359030.db2.gz BFPVRQIPPCYSAN-AWEZNQCLSA-N 1 0 281.400 1.505 40 30 CDEBRO C=C(C)CNC(=O)NCCC[N@H+]1CCC[C@@H](C)C1 ZINC000161984893 342434602 /nfs/dbraw/zinc/43/46/02/342434602.db2.gz IUVUYZDBQRKQCR-CYBMUJFWSA-N 1 0 253.390 1.984 40 30 CDEBRO CCCn1c(C#N)cc(N)c1N1CC[NH+](CC)CC1 ZINC000225869523 189766456 /nfs/dbraw/zinc/76/64/56/189766456.db2.gz YZARPSTXKGYBKJ-UHFFFAOYSA-N 1 0 261.373 1.494 40 30 CDEBRO CCNC(=[NH2+])N1CCN(c2ccccc2OC)CC1 ZINC000052037169 374003339 /nfs/dbraw/zinc/00/33/39/374003339.db2.gz MBFWOJLFHPPWER-UHFFFAOYSA-N 1 0 262.357 1.152 40 30 CDEBRO CC(C)C[C@H](C[NH+]=C(N(C)C)N(C)C)N1CCOCC1 ZINC000225545883 375162471 /nfs/dbraw/zinc/16/24/71/375162471.db2.gz DMXXKJCNPWALQA-CQSZACIVSA-N 1 0 284.448 1.213 40 30 CDEBRO CCOC(=O)C1CC[NH+]([C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 ZINC000016682771 391285010 /nfs/dbraw/zinc/28/50/10/391285010.db2.gz XHZXAZBHBMGOHG-BACHMDSGSA-N 1 0 280.368 1.890 40 30 CDEBRO C=C(C)C#C[C@@](O)(C(=O)O[C@@H]1C[NH+]2CCC1CC2)C(C)C ZINC000001641816 391782304 /nfs/dbraw/zinc/78/23/04/391782304.db2.gz OIPYMFMOSBQFCM-WBVHZDCISA-N 1 0 291.391 1.590 40 30 CDEBRO C=CCNC(=O)C[NH2+][C@]1(CO)C[C@@H](C)CC(C)(C)C1 ZINC000080900768 362201588 /nfs/dbraw/zinc/20/15/88/362201588.db2.gz SECGSXDOASSEHK-SWLSCSKDSA-N 1 0 268.401 1.456 40 30 CDEBRO N#Cc1ccc(Sc2nc(N)cc(N)n2)c([N+](=O)[O-])c1 ZINC000006257409 371415529 /nfs/dbraw/zinc/41/55/29/371415529.db2.gz BSXKFDIUIORMTH-UHFFFAOYSA-N 1 0 288.292 1.572 40 30 CDEBRO C=CC[N@H+]1CCC[C@]12CCCN(C(=O)COC)C2 ZINC000096214855 391771812 /nfs/dbraw/zinc/77/18/12/391771812.db2.gz IQRRFQJOZTYTHY-AWEZNQCLSA-N 1 0 252.358 1.276 40 30 CDEBRO CCOC(=O)/C([N+]#N)=C1\NN=C(c2ccccc2)O1 ZINC000038191462 392707549 /nfs/dbraw/zinc/70/75/49/392707549.db2.gz YQDBLGUREUXMBG-UHFFFAOYSA-O 1 0 259.245 1.553 40 30 CDEBRO O=C(C[n+]1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000004866222 170033004 /nfs/dbraw/zinc/03/30/04/170033004.db2.gz BLMRSGXOQCUUCC-UHFFFAOYSA-O 1 0 258.257 1.521 40 30 CDEBRO C=CC[N@H+]1CCCN(C(=O)c2c(C)nn(CC)c2C)CC1 ZINC000072252409 176350209 /nfs/dbraw/zinc/35/02/09/176350209.db2.gz WTMVVPNZNRBXLT-UHFFFAOYSA-N 1 0 290.411 1.854 40 30 CDEBRO CCOc1cc([C@H]2NC(=[NH2+])NC(C)=C2C(C)=O)ccc1O ZINC000408729219 356127968 /nfs/dbraw/zinc/12/79/68/356127968.db2.gz BJTYFVCVWSSADL-CQSZACIVSA-N 1 0 289.335 1.823 40 30 CDEBRO CCN(Cc1ccccc1C#N)C(=O)[C@@H]([NH3+])C(C)C ZINC000037823058 373525060 /nfs/dbraw/zinc/52/50/60/373525060.db2.gz FRVFRQIYPDQUOW-AWEZNQCLSA-N 1 0 259.353 1.890 40 30 CDEBRO O=C1CCCN1CC#CC[N@H+]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 ZINC000005413199 170095941 /nfs/dbraw/zinc/09/59/41/170095941.db2.gz JSIGXBPLLLEIPY-FZKCQIBNSA-N 1 0 272.392 1.590 40 30 CDEBRO C=CCOc1ccc(CNCC[NH2+]C[C@H](C)O)cc1OC ZINC000022075888 171352198 /nfs/dbraw/zinc/35/21/98/171352198.db2.gz ZYTHASYANGQBGE-ZDUSSCGKSA-N 1 0 294.395 1.320 40 30 CDEBRO C=CC[N@H+]1CC[C@@H]2OCCC[C@@]2(COCC(=O)N(C)C)C1 ZINC000096065044 185084804 /nfs/dbraw/zinc/08/48/04/185084804.db2.gz YNIWLIHBTRUNIP-HOCLYGCPSA-N 1 0 296.411 1.148 40 30 CDEBRO C=CCN1CCN(C)C(=O)[C@@]12CC[N@H+](Cc1ccco1)C2 ZINC000096076903 185089992 /nfs/dbraw/zinc/08/99/92/185089992.db2.gz YCMOAOHZUBTKKJ-INIZCTEOSA-N 1 0 289.379 1.184 40 30 CDEBRO CCC(=O)N1CC[C@@H]([NH2+]Cc2cc(C#N)cs2)C1 ZINC000134524669 356331424 /nfs/dbraw/zinc/33/14/24/356331424.db2.gz CILPWVHNPHGRPM-LLVKDONJSA-N 1 0 263.366 1.720 40 30 CDEBRO Cc1nc(NC(=[NH2+])Nc2ccccc2)[nH]c(=O)c1CCC#N ZINC000013634039 356350815 /nfs/dbraw/zinc/35/08/15/356350815.db2.gz VKKBYVJUTWAAOJ-UHFFFAOYSA-N 1 0 296.334 1.593 40 30 CDEBRO C[NH+]1CCC(=NNC(=S)NCc2ccccc2)CC1 ZINC000056696598 357346830 /nfs/dbraw/zinc/34/68/30/357346830.db2.gz KWRXQMSUBSDHJL-UHFFFAOYSA-N 1 0 276.409 1.732 40 30 CDEBRO C#CC[NH2+]Cc1cc(-c2ccccc2)cn2nnnc12 ZINC000019014243 364069345 /nfs/dbraw/zinc/06/93/45/364069345.db2.gz MKEIPYLIPPZNNL-UHFFFAOYSA-N 1 0 263.304 1.514 40 30 CDEBRO CCNC(=[NH2+])N(C)CCOc1ccc(Cl)cc1 ZINC000073783716 390945413 /nfs/dbraw/zinc/94/54/13/390945413.db2.gz JRCGFBGVKRTDKN-UHFFFAOYSA-N 1 0 255.749 1.985 40 30 CDEBRO O=C(NC[C@@H]1CCCC[N@H+]1CCO)c1cncc(F)c1 ZINC000331328707 264191397 /nfs/dbraw/zinc/19/13/97/264191397.db2.gz NTOKVCRBNVVZMY-ZDUSSCGKSA-N 1 0 281.331 1.372 40 30 CDEBRO CC[NH+]1CCN([C@@H]2CCC=CCC/C2=N\O)CC1 ZINC000022972523 356624966 /nfs/dbraw/zinc/62/49/66/356624966.db2.gz QLVAROVWWHDQMB-JJBSOTFMSA-N 1 0 251.374 1.953 40 30 CDEBRO C=CCc1cc(C[NH+]2CCN(C)CC2)c(O)c(OC)c1 ZINC000019366332 364074054 /nfs/dbraw/zinc/07/40/54/364074054.db2.gz URUYSBINKURYKA-UHFFFAOYSA-N 1 0 276.380 1.877 40 30 CDEBRO C[NH+]1CCC2(CC1)CC(=O)c1cc(C#N)ccc1O2 ZINC000225823448 375212169 /nfs/dbraw/zinc/21/21/69/375212169.db2.gz TZCJBSBSDAVHKH-UHFFFAOYSA-N 1 0 256.305 1.988 40 30 CDEBRO Cc1ccc[n+](CC(=O)Nc2ccc(N(C)C)cc2)c1 ZINC000004858998 170032374 /nfs/dbraw/zinc/03/23/74/170032374.db2.gz YHHBOLSAWFPHCN-UHFFFAOYSA-O 1 0 270.356 1.987 40 30 CDEBRO C=CC[N@H+]1CCCN(C(=O)c2cc(C)nn2C)CC1 ZINC000072252556 176349907 /nfs/dbraw/zinc/34/99/07/176349907.db2.gz CEAGTQVZJHUSBV-UHFFFAOYSA-N 1 0 262.357 1.062 40 30 CDEBRO C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@@H+]2CC1CCOCC1 ZINC000096056527 185077498 /nfs/dbraw/zinc/07/74/98/185077498.db2.gz OIJDGMADGWOHSA-HUUCEWRRSA-N 1 0 278.396 1.664 40 30 CDEBRO COC(=O)[C@H](Cc1c[nH]c2ccccc12)[N+](C)(C)C ZINC000001643834 374110839 /nfs/dbraw/zinc/11/08/39/374110839.db2.gz UQBWDTIESGCUSG-AWEZNQCLSA-N 1 0 261.345 1.958 40 30 CDEBRO Oc1ccc2ccccc2c1/C=N\CCN1CC[NH2+]CC1 ZINC000026842726 376678713 /nfs/dbraw/zinc/67/87/13/376678713.db2.gz BWTQIMTUJKBPOA-UYRXBGFRSA-N 1 0 283.375 1.870 40 30 CDEBRO C#CCOc1ccc2c(c1)[n+](=O)c1ccccc1n2O ZINC000367611093 342537909 /nfs/dbraw/zinc/53/79/09/342537909.db2.gz QEWVJLCNOAPAFH-UHFFFAOYSA-N 1 0 267.264 1.958 40 30 CDEBRO C[C@H]1CCCN(C(=[NH2+])NC[C@H]2CN3CCCC[C@@H]3CO2)C1 ZINC000090064966 358460067 /nfs/dbraw/zinc/46/00/67/358460067.db2.gz CTDSHXSVVDPQQG-ZNMIVQPWSA-N 1 0 294.443 1.286 40 30 CDEBRO [NH2+]=C(NCc1ccccc1)Nc1ncccc1[N+](=O)[O-] ZINC000225240863 359564680 /nfs/dbraw/zinc/56/46/80/359564680.db2.gz MTHMCTNKYJXNEB-UHFFFAOYSA-N 1 0 271.280 1.917 40 30 CDEBRO C=CCN1CCN(C)C(=O)[C@]12CC[N@H+](Cc1ccco1)C2 ZINC000096076904 378357693 /nfs/dbraw/zinc/35/76/93/378357693.db2.gz YCMOAOHZUBTKKJ-MRXNPFEDSA-N 1 0 289.379 1.184 40 30 CDEBRO O=C(NC[C@H]1CCCC[N@H+]1CCO)c1cncc(F)c1 ZINC000331328706 264191300 /nfs/dbraw/zinc/19/13/00/264191300.db2.gz NTOKVCRBNVVZMY-CYBMUJFWSA-N 1 0 281.331 1.372 40 30 CDEBRO C[N@@H+]1C[C@H](CO)CC12CN(Cc1ccccc1C#N)C2 ZINC000585093838 362007944 /nfs/dbraw/zinc/00/79/44/362007944.db2.gz IOKKPKVTWOXILQ-CYBMUJFWSA-N 1 0 271.364 1.057 40 30 CDEBRO C=CCNC(=O)C[NH2+][C@]1(CO)C[C@H](C)CC(C)(C)C1 ZINC000080900761 362201491 /nfs/dbraw/zinc/20/14/91/362201491.db2.gz SECGSXDOASSEHK-IUODEOHRSA-N 1 0 268.401 1.456 40 30 CDEBRO C=CCN1CC[C@@]2(CCC[N@H+](C[C@H]3CCOC3)C2)C1=O ZINC000107229240 186163804 /nfs/dbraw/zinc/16/38/04/186163804.db2.gz YVWPKONUCFKMLR-GDBMZVCRSA-N 1 0 278.396 1.523 40 30 CDEBRO CCC[n+]1ccc(/C=N/NC(N)=S)c2ccccc21 ZINC000001567120 355939905 /nfs/dbraw/zinc/93/99/05/355939905.db2.gz USFNCZVSSYJBAL-UHFFFAOYSA-O 1 0 273.385 1.704 40 30 CDEBRO C=CCn1c(=O)ccc2c1CC[N@H+](Cc1cnn(C)c1)CC2 ZINC000096196663 378372699 /nfs/dbraw/zinc/37/26/99/378372699.db2.gz XCRBSWQKGHPIIJ-UHFFFAOYSA-N 1 0 298.390 1.369 40 30 CDEBRO C[N@@H+]1C[C@@H](C(=O)NO)C=C2c3cccc4[nH]cc(c43)C[C@@H]21 ZINC000056659710 390493987 /nfs/dbraw/zinc/49/39/87/390493987.db2.gz HDSMKLNPMPPCHR-HZMBPMFUSA-N 1 0 283.331 1.543 40 30 CDEBRO CC[NH2+]C1CCN(c2nnc(C)c(C)c2C#N)CC1 ZINC000072221017 390622165 /nfs/dbraw/zinc/62/21/65/390622165.db2.gz RLUZXZDIRDXLDK-UHFFFAOYSA-N 1 0 259.357 1.543 40 30 CDEBRO O=C(C[n+]1cccc(/C=N\O)c1)NC(=O)Nc1ccccc1 ZINC000100740986 390975994 /nfs/dbraw/zinc/97/59/94/390975994.db2.gz DSIUHYFOXQALCD-SXGWCWSVSA-O 1 0 299.310 1.131 40 30 CDEBRO C=CCOC[C@@H](O)C[NH+]1C(C)(C)CC(O)CC1(C)C ZINC000096305986 391774188 /nfs/dbraw/zinc/77/41/88/391774188.db2.gz KFBFVKGMSMULFU-ZDUSSCGKSA-N 1 0 271.401 1.564 40 30 CDEBRO CCOC(=O)C(=NNC(N)=[NH2+])c1c(C)[nH]c2ccccc21 ZINC000006385533 170197096 /nfs/dbraw/zinc/19/70/96/170197096.db2.gz QUIHLXUZDLNVSV-LDADJPATSA-N 1 0 287.323 1.017 40 30 CDEBRO CCc1occc1C(=O)NC[C@@H]1CCCC[N@@H+]1CCO ZINC000331297649 264198494 /nfs/dbraw/zinc/19/84/94/264198494.db2.gz DAVUNWVPEQJBGD-LBPRGKRZSA-N 1 0 280.368 1.993 40 30 CDEBRO C#CC(C)(C)OC[C@@H](O)C[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000035360272 276774335 /nfs/dbraw/zinc/77/43/35/276774335.db2.gz DLNMGLFPDBGSMW-MCIONIFRSA-N 1 0 253.386 1.754 40 30 CDEBRO COc1cc([C@H]2NC(=[NH2+])NC(C)=C2C(C)=O)ccc1O ZINC000408730563 230409290 /nfs/dbraw/zinc/40/92/90/230409290.db2.gz ICGSJZOKWLISJZ-CYBMUJFWSA-N 1 0 275.308 1.432 40 30 CDEBRO N#Cc1ccc(OC[C@]23COC[C@H]2C[N@@H+](C2CCC2)C3)nc1 ZINC000096109118 185099822 /nfs/dbraw/zinc/09/98/22/185099822.db2.gz OMEYAMXGSJYTIF-PBHICJAKSA-N 1 0 299.374 1.833 40 30 CDEBRO NC(=[NH2+])S[C@H]1Sc2ccccc2N(O)C1=O ZINC000016524873 348736101 /nfs/dbraw/zinc/73/61/01/348736101.db2.gz BMHOGVOZNNRDAQ-MRVPVSSYSA-N 1 0 255.324 1.467 40 30 CDEBRO CCOC(=O)C[N+]12CCCC[C@@H]1[C@H](CO)CCC2 ZINC000004083967 363188456 /nfs/dbraw/zinc/18/84/56/363188456.db2.gz HSMIVCSXYRYPJO-IKCIUXDWSA-N 1 0 256.366 1.321 40 30 CDEBRO CCCCCCCC[N+]12CN3CN(CN(C3)C1)C2 ZINC000019319092 356480980 /nfs/dbraw/zinc/48/09/80/356480980.db2.gz QKKPJOOVIZORET-UHFFFAOYSA-N 1 0 253.414 1.856 40 30 CDEBRO COC(=O)C[n+]1cccc(-c2nc3ccccc3[nH]2)c1 ZINC000005634260 358720709 /nfs/dbraw/zinc/72/07/09/358720709.db2.gz LEHDGJSZXNVQMD-UHFFFAOYSA-N 1 0 268.296 1.690 40 30 CDEBRO COc1cc(CNC(=[NH2+])NC2CC2)ccc1OC(F)F ZINC000058245919 375703183 /nfs/dbraw/zinc/70/31/83/375703183.db2.gz YQPPBSVVWFUQPG-UHFFFAOYSA-N 1 0 285.294 1.863 40 30 CDEBRO COc1ccc2ncc(C#N)c(N3CC[NH2+]CC3)c2c1 ZINC000053994940 376720845 /nfs/dbraw/zinc/72/08/45/376720845.db2.gz QIVJAUSIAHVJFK-UHFFFAOYSA-N 1 0 268.320 1.525 40 30 CDEBRO C=CCOc1ccc(CNCC[NH2+]C[C@@H](C)O)cc1OC ZINC000022075886 171352002 /nfs/dbraw/zinc/35/20/02/171352002.db2.gz ZYTHASYANGQBGE-CYBMUJFWSA-N 1 0 294.395 1.320 40 30 CDEBRO COCC[N@@H+]1CC[C@@H]2CN(c3ccc(C#N)cc3)C[C@@H]2C1 ZINC000096081400 185090641 /nfs/dbraw/zinc/09/06/41/185090641.db2.gz CMZQTJUDAUSYSK-CVEARBPZSA-N 1 0 285.391 1.963 40 30 CDEBRO COc1ccc(C(=O)C[n+]2c(N)n(N)c3ccccc32)cc1 ZINC000002066491 355959201 /nfs/dbraw/zinc/95/92/01/355959201.db2.gz BJPGSQWAHQPZNY-UHFFFAOYSA-O 1 0 297.338 1.116 40 30 CDEBRO Cc1ccc([N+](=O)[O-])cc1NC(=O)C[n+]1ccccc1 ZINC000004839096 170027356 /nfs/dbraw/zinc/02/73/56/170027356.db2.gz HYJAVFZLHLZJSN-UHFFFAOYSA-O 1 0 272.284 1.829 40 30 CDEBRO CC1(C)N(O)C2=C(c3ccccc3C2=NO)[N+](=O)C1(C)C ZINC000004473874 275892897 /nfs/dbraw/zinc/89/28/97/275892897.db2.gz ZBJZGOQXNMZXEK-LFIBNONCSA-N 1 0 287.319 1.700 40 30 CDEBRO CC[N+](CC)=C1SC2=CS(=O)(=O)C[C@@H]2S1 ZINC000012175764 281354264 /nfs/dbraw/zinc/35/42/64/281354264.db2.gz NKZNPRCZLOGQQW-QMMMGPOBSA-N 1 0 264.417 1.513 40 30 CDEBRO C=CCN1CC[C@@]2(C[NH2+]C[C@@H]2c2ccccc2)C1=O ZINC000306137175 518867805 /nfs/dbraw/zinc/86/78/05/518867805.db2.gz QNNDUIAWTFUPQG-ZBFHGGJFSA-N 1 0 256.349 1.778 40 30 CDEBRO C=CC[N+]12COC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)OC2 ZINC000004311031 527227227 /nfs/dbraw/zinc/22/72/27/527227227.db2.gz HSVKZHCWWVPPMF-ADTLFGHVSA-N 1 0 277.300 1.983 40 30 CDEBRO C=CCO[C@@H]1C[C@H]2CN(Cc3ccoc3)CC[N@@H+]2C1 ZINC000096054966 185076809 /nfs/dbraw/zinc/07/68/09/185076809.db2.gz PEWSDNBMXABREM-LSDHHAIUSA-N 1 0 262.353 1.741 40 30 CDEBRO C=CC[N@H+]1CC[C@@H]2OCCC[C@]2(COCC(=O)N(C)C)C1 ZINC000096065045 185084331 /nfs/dbraw/zinc/08/43/31/185084331.db2.gz YNIWLIHBTRUNIP-GOEBONIOSA-N 1 0 296.411 1.148 40 30 CDEBRO C=C(C)C#C[C@@](O)(C(=O)OC1CC[NH+](C)CC1)C(C)C ZINC000001641813 358577152 /nfs/dbraw/zinc/57/71/52/358577152.db2.gz CFZMIFMEOHIJET-INIZCTEOSA-N 1 0 279.380 1.590 40 30 CDEBRO CC#C[C@](O)(C(=O)O[C@@H]1C[NH+]2CCC1CC2)C(C)C ZINC000001641753 391782441 /nfs/dbraw/zinc/78/24/41/391782441.db2.gz PIQGPSJRLJWWML-UKRRQHHQSA-N 1 0 265.353 1.034 40 30 CDEBRO N#Cc1cccc(C[NH2+]C[C@H]2Cn3ccnc3CO2)c1 ZINC000096269264 393173384 /nfs/dbraw/zinc/17/33/84/393173384.db2.gz ITZWCICNUANVPD-AWEZNQCLSA-N 1 0 268.320 1.443 40 30 biogenic,in-vitro CDEBRO Cc1cccc(NC(=O)C[n+]2ccc(N(C)C)cc2)c1 ZINC000004967388 170046315 /nfs/dbraw/zinc/04/63/15/170046315.db2.gz KWFIDVOGRUKWGS-UHFFFAOYSA-O 1 0 270.356 1.987 40 30 CDEBRO C#CCOc1ccccc1OC[C@@H](O)C[NH2+]C(C)(C)C ZINC000001846396 361482843 /nfs/dbraw/zinc/48/28/43/361482843.db2.gz UFNAECVCKNHAKN-ZDUSSCGKSA-N 1 0 277.364 1.826 40 30 in-man CDEBRO C#CCOc1ccccc1OC[C@H](O)C[NH2+]C(C)(C)C ZINC000001846397 361483161 /nfs/dbraw/zinc/48/31/61/361483161.db2.gz UFNAECVCKNHAKN-CYBMUJFWSA-N 1 0 277.364 1.826 40 30 in-man CDEBRO Cc1nc2c(cc1C#N)[C@@H](NCCO)Oc1ccccc1-2 ZINC000031795670 375828625 /nfs/dbraw/zinc/82/86/25/375828625.db2.gz XOKZSXIQLADSQA-INIZCTEOSA-N 1 0 281.315 1.902 40 30 CDEBRO Cc1ccc2ncc(C#N)c(N3CC[NH2+]CC3)c2c1 ZINC000053994939 376720751 /nfs/dbraw/zinc/72/07/51/376720751.db2.gz GPTNGECMGARCIW-UHFFFAOYSA-N 1 0 252.321 1.825 40 30 CDEBRO C[N@@H+]1C[C@H](NC(=O)c2cncnc2)[C@H](c2ccccc2)C1 ZINC000329554339 391014079 /nfs/dbraw/zinc/01/40/79/391014079.db2.gz GRBFRFCPROXMFO-GJZGRUSLSA-N 1 0 282.347 1.879 40 30 CDEBRO C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@@H+]2Cc1cccnc1 ZINC000096055620 185076461 /nfs/dbraw/zinc/07/64/61/185076461.db2.gz XCHAZMARRQBFSC-UONOGXRCSA-N 1 0 257.337 1.443 40 30 CDEBRO C=CCO[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1cnn(C)c1)C2 ZINC000107730500 186189374 /nfs/dbraw/zinc/18/93/74/186189374.db2.gz CSQCQKJIYUVYIB-HZPDHXFCSA-N 1 0 291.395 1.746 40 30 CDEBRO CCCCCCC[NH+](CCOCCO)CCOCCO ZINC000100923887 358838017 /nfs/dbraw/zinc/83/80/17/358838017.db2.gz NSUMZADHIVXXJC-UHFFFAOYSA-N 1 0 291.432 1.277 40 30 CDEBRO C[NH+](C)[C@@H]1CN(Cc2cccc(C#N)c2)[C@@H]2CCCO[C@H]12 ZINC000096185755 375062452 /nfs/dbraw/zinc/06/24/52/375062452.db2.gz VOXCPYJYXHABPU-ZACQAIPSSA-N 1 0 285.391 1.852 40 30 CDEBRO O=C(CCn1ccnn1)NC1CC[NH+](CC2CC2)CC1 ZINC000329051986 227273015 /nfs/dbraw/zinc/27/30/15/227273015.db2.gz WQVCMJVTXBWTMS-UHFFFAOYSA-N 1 0 277.372 1.499 40 30 CDEBRO OCC[C@H]1CCCC[N@@H+]1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016138005 357489123 /nfs/dbraw/zinc/48/91/23/357489123.db2.gz VUNZXGNWQTWYDB-RWIAKKTCSA-N 1 0 252.358 1.852 40 30 CDEBRO C[C@@H](CNC(=[NH2+])N1CCOCC1)Oc1ccc(F)cc1 ZINC000225455647 374432130 /nfs/dbraw/zinc/43/21/30/374432130.db2.gz LBLGNLVOYVKPFQ-NSHDSACASA-N 1 0 281.331 1.240 40 30 CDEBRO CCN(CC)C(=O)c1ccc(CNC(NC)=[NH+]C)cc1 ZINC000057887476 375597510 /nfs/dbraw/zinc/59/75/10/375597510.db2.gz YFPSIQWRTQSVPH-UHFFFAOYSA-N 1 0 276.384 1.463 40 30 CDEBRO C=CCOC[C@@H]1Cn2nccc2C[N@@H+]([C@@H]2CCOC2)C1 ZINC000096189046 342557967 /nfs/dbraw/zinc/55/79/67/342557967.db2.gz CMTAPZIWXWOEBR-DZGCQCFKSA-N 1 0 277.368 1.306 40 30 CDEBRO C=CCOc1ccc(CNCC[NH2+]C[C@@H](C)O)cc1 ZINC000022075911 171352005 /nfs/dbraw/zinc/35/20/05/171352005.db2.gz JNBBKDVMWYKQLS-CYBMUJFWSA-N 1 0 264.369 1.311 40 30 CDEBRO CC[NH+]1CCN(c2ccc(-n3cnnc3)cc2C#N)CC1 ZINC000226279844 136386473 /nfs/dbraw/zinc/38/64/73/136386473.db2.gz JFGCDIMKDMZAJV-UHFFFAOYSA-N 1 0 282.351 1.281 40 30 CDEBRO COc1cc(C=NNC2=[NH+]CCCCN2)ccc1O ZINC000003592908 356007191 /nfs/dbraw/zinc/00/71/91/356007191.db2.gz GYWYHFPACAIJKP-CXUHLZMHSA-N 1 0 262.313 1.064 40 30 CDEBRO Cn1cc(C[C@H]2[C@@H](O)CC[N@@H+]2Cc2cccc(C#N)c2)cn1 ZINC000096200568 375062030 /nfs/dbraw/zinc/06/20/30/375062030.db2.gz STBKFIJBQDHAAC-IRXDYDNUSA-N 1 0 296.374 1.470 40 30 CDEBRO O=C(C[n+]1ccccc1CCCO)c1ccc(F)cc1 ZINC000001595158 169721614 /nfs/dbraw/zinc/72/16/14/169721614.db2.gz GSIJCVCUDIZSFK-UHFFFAOYSA-N 1 0 274.315 1.921 40 30 CDEBRO C=CCN1C(=O)CCC12CC[NH+]([C@@H]1CCOC1)CC2 ZINC000096228083 390983204 /nfs/dbraw/zinc/98/32/04/390983204.db2.gz ZEXIDAKUBXSIOH-CYBMUJFWSA-N 1 0 264.369 1.418 40 30 CDEBRO Cc1n(N)c2ccccc2[n+]1CC(=O)c1ccccc1 ZINC000004866016 170032616 /nfs/dbraw/zinc/03/26/16/170032616.db2.gz WUNCZNUGWGRMKN-UHFFFAOYSA-N 1 0 266.324 1.834 40 30 CDEBRO C[NH+](C)CCNC(=S)Nc1ccc(CC#N)cc1 ZINC000007369108 170279730 /nfs/dbraw/zinc/27/97/30/170279730.db2.gz HKVPGRAQIDNSAP-UHFFFAOYSA-N 1 0 262.382 1.601 40 30 CDEBRO C=CCO[C@@H]1CO[C@]2(C1)CCC[N@@H+](Cc1cnn(C)c1)C2 ZINC000096048196 185072384 /nfs/dbraw/zinc/07/23/84/185072384.db2.gz CSQCQKJIYUVYIB-HOTGVXAUSA-N 1 0 291.395 1.746 40 30 CDEBRO CC[C@@H](CO)[NH+]1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000075961619 366938007 /nfs/dbraw/zinc/93/80/07/366938007.db2.gz KWFIZXSYMUBNJX-INIZCTEOSA-N 1 0 273.380 1.447 40 30 CDEBRO CNC1=NCCSC1=NOCc1ccc(C[NH+](C)C)o1 ZINC000077291760 391601532 /nfs/dbraw/zinc/60/15/32/391601532.db2.gz ISUSOINTFIAQKZ-SSZFMOIBSA-N 1 0 296.396 1.536 40 30 in-vitro CDEBRO CC[NH+](CC)CCNc1nc(N)c(C#N)c(C#N)c1C#N ZINC000001698049 169744399 /nfs/dbraw/zinc/74/43/99/169744399.db2.gz VJGHTKIODVOMJN-UHFFFAOYSA-N 1 0 283.339 1.033 40 30 CDEBRO COc1cccc2cc(C(=O)C[n+]3ccn(C)c3)c(=O)oc21 ZINC000006219431 170183409 /nfs/dbraw/zinc/18/34/09/170183409.db2.gz KDXQZUPTCJJJEQ-UHFFFAOYSA-N 1 0 299.306 1.311 40 30 CDEBRO CC(C)[N@H+](CC(=O)N[C@@](C)(C#N)C(C)C)C1CCOCC1 ZINC000077322806 177252368 /nfs/dbraw/zinc/25/23/68/177252368.db2.gz ZHDRXWXEWIHCSU-INIZCTEOSA-N 1 0 295.427 1.930 40 30 CDEBRO C=CCO[C@@H]1C[C@@H]2CN(Cc3ccoc3)CC[N@@H+]2C1 ZINC000096054964 185076429 /nfs/dbraw/zinc/07/64/29/185076429.db2.gz PEWSDNBMXABREM-HUUCEWRRSA-N 1 0 262.353 1.741 40 30 CDEBRO N#Cc1ccc(Nc2cnc([C@H]3CCC[NH2+]3)cn2)cn1 ZINC000585289372 342258815 /nfs/dbraw/zinc/25/88/15/342258815.db2.gz IQLMRSRLJRROKE-GFCCVEGCSA-N 1 0 266.308 1.333 40 30 CDEBRO CCN(CC)[C@H](CNC(=[NH2+])N(C)C)c1ccccc1 ZINC000170906536 362106157 /nfs/dbraw/zinc/10/61/57/362106157.db2.gz OFEBGSYQGAYTCL-CQSZACIVSA-N 1 0 262.401 1.946 40 30 CDEBRO N=C(NC(N)=[NH2+])Nc1ccc2ccccc2c1[N+](=O)[O-] ZINC000031687776 356768367 /nfs/dbraw/zinc/76/83/67/356768367.db2.gz XGMMPRQDDNRFIK-UHFFFAOYSA-N 1 0 272.268 1.177 40 30 CDEBRO C=CC[NH2+]CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2 ZINC000028616990 375287800 /nfs/dbraw/zinc/28/78/00/375287800.db2.gz WWSAJLRUTPEOGO-LLVKDONJSA-N 1 0 276.336 1.411 40 30 CDEBRO CCOc1ccc(C(=O)C[N+]2(C)CCOCC2)cc1 ZINC000003068288 375528047 /nfs/dbraw/zinc/52/80/47/375528047.db2.gz CGMGBOIRDNJZHO-UHFFFAOYSA-N 1 0 264.345 1.745 40 30 CDEBRO Cc1nc(N2CC[NH+](C(C)C)CC2)ccc1/C=N/O ZINC000072224741 390624916 /nfs/dbraw/zinc/62/49/16/390624916.db2.gz WONXPKDEFXHBGC-XNTDXEJSSA-N 1 0 262.357 1.729 40 30 CDEBRO CCC/C=[NH+]/n1c(CC(C)=O)nnc1CC(C)=O ZINC000005296967 170084136 /nfs/dbraw/zinc/08/41/36/170084136.db2.gz LUUJSLKLELKGLA-AWNIVKPZSA-N 1 0 250.302 1.175 40 30 CDEBRO C#CCNC(=O)NCC1(C[NH+]2CCOCC2)CCCCC1 ZINC000081531457 362207976 /nfs/dbraw/zinc/20/79/76/362207976.db2.gz CGYUBSKHYPRYGQ-UHFFFAOYSA-N 1 0 293.411 1.202 40 30 CDEBRO C#C[C@]1(O)CCCC[C@H]1[NH2+]CCc1ccc(O)cc1 ZINC000226097712 360660835 /nfs/dbraw/zinc/66/08/35/360660835.db2.gz HJVMUTVVCWFASS-CVEARBPZSA-N 1 0 259.349 1.831 40 30 CDEBRO O=S(=O)(NCC#CC[NH+]1CCCC1)c1ccccc1F ZINC000075164715 367956020 /nfs/dbraw/zinc/95/60/20/367956020.db2.gz AMMVVAVEZPONKO-UHFFFAOYSA-N 1 0 296.367 1.203 40 30 CDEBRO CC#CCNC(=O)Nc1cnn(CC[NH+]2CCCCC2)c1 ZINC000225508640 374581691 /nfs/dbraw/zinc/58/16/91/374581691.db2.gz YBWDSNCFLDIJHG-UHFFFAOYSA-N 1 0 289.383 1.514 40 30 CDEBRO C=CCn1c(C#N)cc(N)c1N1CC[NH+](CC)CC1 ZINC000225869694 273487419 /nfs/dbraw/zinc/48/74/19/273487419.db2.gz BBLFYDPNWDOWSV-UHFFFAOYSA-N 1 0 259.357 1.270 40 30 CDEBRO CCOC(=O)N[n+]1c(C)nc2cc3c(cc2c1C)OCO3 ZINC000006843732 276271903 /nfs/dbraw/zinc/27/19/03/276271903.db2.gz CXINPHFNASHNNB-UHFFFAOYSA-O 1 0 290.299 1.581 40 30 CDEBRO C[C@@H]([NH2+][C@@H]1CC(C)(C)OC1(C)C)C(=O)N(C)CCC#N ZINC000132646864 329527948 /nfs/dbraw/zinc/52/79/48/329527948.db2.gz ZMMMQSWIWSVSFZ-VXGBXAGGSA-N 1 0 281.400 1.683 40 30 CDEBRO Cc1ccc(S(=O)(=O)OC[C@@H]2CC[N@@H+](C)C2)cc1 ZINC000079436963 356996101 /nfs/dbraw/zinc/99/61/01/356996101.db2.gz VJTVJXQQQBHVNN-GFCCVEGCSA-N 1 0 269.366 1.652 40 30 CDEBRO CCCCCCCCOC[C@@H](O)C[NH+](CCO)CCO ZINC000100313754 358827242 /nfs/dbraw/zinc/82/72/42/358827242.db2.gz JORAAGBFBOAQTI-HNNXBMFYSA-N 1 0 291.432 1.011 40 30 CDEBRO CCOC(=O)C1CC[NH+]([C@H]2CCC/C2=N/O)CC1 ZINC000100977253 358838559 /nfs/dbraw/zinc/83/85/59/358838559.db2.gz CCZDWSWWRYZVMO-PBBNAPBQSA-N 1 0 254.330 1.644 40 30 CDEBRO C=CC[NH2+]C[C@@H](O)COc1ccc(C(=O)CC)cc1 ZINC000016739486 373852376 /nfs/dbraw/zinc/85/23/76/373852376.db2.gz FQJQFPWFPBALIP-CYBMUJFWSA-N 1 0 263.337 1.795 40 30 CDEBRO C[C@H](NC(=O)N1CC[NH+](C2CCC2)CC1)c1cn[nH]c1 ZINC000328827817 375977929 /nfs/dbraw/zinc/97/79/29/375977929.db2.gz SQQRZHCIACAEJB-NSHDSACASA-N 1 0 277.372 1.555 40 30 CDEBRO C=CC[N@@H+]1C[C@@H](C(=O)NCc2ccco2)C[C@H]2OCC[C@H]21 ZINC000096065646 185084357 /nfs/dbraw/zinc/08/43/57/185084357.db2.gz UQIXGTFMAWFSTB-NWANDNLSSA-N 1 0 290.363 1.561 40 30 CDEBRO Cc1ccc(S(=O)(=O)OC[C@@H]2CCC[N@H+]2C)cc1 ZINC000079436958 356996447 /nfs/dbraw/zinc/99/64/47/356996447.db2.gz VKBHDSAJVINRDR-LBPRGKRZSA-N 1 0 269.366 1.795 40 30 CDEBRO [NH2+]=C(NCCCc1ccc(Cl)cc1)N1CCOCC1 ZINC000225547829 375162437 /nfs/dbraw/zinc/16/24/37/375162437.db2.gz ZIUHLUOCPVVCCR-UHFFFAOYSA-N 1 0 281.787 1.920 40 30 CDEBRO C=CC[NH2+]CC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 ZINC000028616992 375287909 /nfs/dbraw/zinc/28/79/09/375287909.db2.gz WWSAJLRUTPEOGO-NSHDSACASA-N 1 0 276.336 1.411 40 30 CDEBRO C=CCNC(=O)c1nccnc1C[C@H]1CCC[N@@H+](C)C1 ZINC000257241009 190018181 /nfs/dbraw/zinc/01/81/81/190018181.db2.gz HWGUPGWWZXONRL-GFCCVEGCSA-N 1 0 274.368 1.277 40 30 CDEBRO C=CCNC(=O)c1cc([C@H]2CCC[N@@H+](C)C2)ccn1 ZINC000257259197 190021834 /nfs/dbraw/zinc/02/18/34/190021834.db2.gz KXHDVZWIGIPYFS-ZDUSSCGKSA-N 1 0 259.353 1.807 40 30 CDEBRO COc1ccc([C@](C#N)(CC[NH+](C)C)CN(C)C)cc1 ZINC000002047902 286381124 /nfs/dbraw/zinc/38/11/24/286381124.db2.gz BPLSAGGTLCJGCS-INIZCTEOSA-N 1 0 275.396 1.970 40 30 CDEBRO Cc1ccccc1NC(=[NH2+])Nc1nc(C)c(CC#N)c(=O)[nH]1 ZINC000020555605 171249723 /nfs/dbraw/zinc/24/97/23/171249723.db2.gz QENSNJIGGUVZCU-UHFFFAOYSA-N 1 0 296.334 1.511 40 30 CDEBRO C#CCC(C)(C)OC[C@H](O)C[NH+]1CCC(C)CC1 ZINC000028295206 171555837 /nfs/dbraw/zinc/55/58/37/171555837.db2.gz OKRXRMFIBIXNKG-CQSZACIVSA-N 1 0 253.386 1.898 40 30 CDEBRO C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)C ZINC000008300761 565096239 /nfs/dbraw/zinc/09/62/39/565096239.db2.gz UXROYUNYUZXNJA-MELADBBJSA-N 1 0 262.397 1.882 40 30 biogenic,in-vitro CDEBRO C=CCNC(=O)C1CC[NH+](Cc2cccnc2)CC1 ZINC000199424376 344087123 /nfs/dbraw/zinc/08/71/23/344087123.db2.gz SVFWHPBZQJUZDI-UHFFFAOYSA-N 1 0 259.353 1.596 40 30 CDEBRO CC#C[C@@](O)(C(=O)OC1CC[NH+](C)CC1)[C@H](C)CC ZINC000001664555 361467135 /nfs/dbraw/zinc/46/71/35/361467135.db2.gz RCNMKPMLOOLTGJ-DOMZBBRYSA-N 1 0 267.369 1.424 40 30 CDEBRO CNC(NCc1ccc(N2CCCC2=O)cc1)=[NH+]C ZINC000057887343 375596653 /nfs/dbraw/zinc/59/66/53/375596653.db2.gz XGPSERPPPOEZRM-UHFFFAOYSA-N 1 0 260.341 1.108 40 30 CDEBRO CNC(NCc1ccc(N2CCC(C)CC2)nc1)=[NH+]C ZINC000161513337 524038186 /nfs/dbraw/zinc/03/81/86/524038186.db2.gz KPFSLCPLZYURIW-UHFFFAOYSA-N 1 0 275.400 1.613 40 30 CDEBRO CN(C)C(=[NH+]CCc1cc(F)ccc1F)N(C)C ZINC000083053199 342450372 /nfs/dbraw/zinc/45/03/72/342450372.db2.gz JGTRVFMZCUHWOZ-UHFFFAOYSA-N 1 0 255.312 1.987 40 30 CDEBRO C=C(C)C[N@@H+]1CCCC[C@H]1CCNS(C)(=O)=O ZINC000052134013 345247458 /nfs/dbraw/zinc/24/74/58/345247458.db2.gz IZBJERREOUSXDD-LBPRGKRZSA-N 1 0 260.403 1.356 40 30 CDEBRO C/[NH+]=C(/Sc1nc(Cl)nc(Cl)n1)N(C)C ZINC000255187477 364810203 /nfs/dbraw/zinc/81/02/03/364810203.db2.gz DTCLQWRRRVPROR-JXMROGBWSA-N 1 0 266.157 1.818 40 30 CDEBRO CCOc1cc2c(cc1CNC(NC)=[NH+]C)O[C@@H](C)C2 ZINC000225507714 374581594 /nfs/dbraw/zinc/58/15/94/374581594.db2.gz WOVNDFNGBUPHJG-JTQLQIEISA-N 1 0 277.368 1.704 40 30 CDEBRO C=CCOCc1nnn2c1C[N@@H+](C1CCOCC1)CCC2 ZINC000096256053 390984471 /nfs/dbraw/zinc/98/44/71/390984471.db2.gz PFXWIQFMEJSCNO-UHFFFAOYSA-N 1 0 292.383 1.365 40 30 CDEBRO CC[N+](CC)=C1S[C@@H]2CS(=O)(=O)C[C@@]2(C)S1 ZINC000002209404 281354324 /nfs/dbraw/zinc/35/43/24/281354324.db2.gz ITVURUJOXQPFSE-PSASIEDQSA-N 1 0 280.460 1.430 40 30 CDEBRO C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2CC1CCOCC1 ZINC000096057837 185079591 /nfs/dbraw/zinc/07/95/91/185079591.db2.gz AOAPMWNDYAKGLB-ARFHVFGLSA-N 1 0 281.396 1.847 40 30 CDEBRO C=CCN1CC[C@]2(CCC[N@H+](C[C@H]3CCOC3)C2)C1=O ZINC000107229236 186163155 /nfs/dbraw/zinc/16/31/55/186163155.db2.gz YVWPKONUCFKMLR-ZBFHGGJFSA-N 1 0 278.396 1.523 40 30 CDEBRO NC(=[NH2+])NN=C(c1ccccc1)c1ccc(O)cc1O ZINC000001694512 355947952 /nfs/dbraw/zinc/94/79/52/355947952.db2.gz RUPHXHIMLGNAQP-LGMDPLHJSA-N 1 0 270.292 1.333 40 30 in-vitro CDEBRO CC(=O)C1=C(C)NC(=[NH2+])N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000408732084 356137397 /nfs/dbraw/zinc/13/73/97/356137397.db2.gz RQPLPZNJPYPZSI-GFCCVEGCSA-N 1 0 274.280 1.626 40 30 CDEBRO CCC(=O)N1CC[C@H]([NH2+]Cc2cc(C#N)cs2)C1 ZINC000134524647 356331244 /nfs/dbraw/zinc/33/12/44/356331244.db2.gz CILPWVHNPHGRPM-NSHDSACASA-N 1 0 263.366 1.720 40 30 CDEBRO O/N=C1/C2CN3CC1(Cc1ccccc1)C[N@H+](C2)CC3 ZINC000100311234 364180445 /nfs/dbraw/zinc/18/04/45/364180445.db2.gz UEFUIEZXDLTNPY-ICFOKQHNSA-N 1 0 271.364 1.307 40 30 CDEBRO C=CC[N@@H+]1Cc2cnn(C)c2[C@@H](COCC2CC2)C1 ZINC000096100093 185097897 /nfs/dbraw/zinc/09/78/97/185097897.db2.gz SZVWAGPJLFQKHA-CQSZACIVSA-N 1 0 261.369 1.932 40 30 CDEBRO [NH2+]=C(NCCc1ccccc1)Nc1ncccc1[N+](=O)[O-] ZINC000225241156 359565066 /nfs/dbraw/zinc/56/50/66/359565066.db2.gz ZVUVEBSKBAUSAH-UHFFFAOYSA-N 1 0 285.307 1.959 40 30 CDEBRO CCOCCOc1cc(C)ccc1CNC(NC)=[NH+]C ZINC000225464737 374464683 /nfs/dbraw/zinc/46/46/83/374464683.db2.gz IYAKDRKANUNMIJ-UHFFFAOYSA-N 1 0 279.384 1.705 40 30 CDEBRO CC(C)C[C@@H](C[NH+]=C(N(C)C)N(C)C)N1CCOCC1 ZINC000225545912 375162415 /nfs/dbraw/zinc/16/24/15/375162415.db2.gz DMXXKJCNPWALQA-AWEZNQCLSA-N 1 0 284.448 1.213 40 30 CDEBRO C=CCN1CC[C@]2(C[N@@H+](Cc3nccs3)C[C@H]2C)C1=O ZINC000096201673 378374906 /nfs/dbraw/zinc/37/49/06/378374906.db2.gz VLCGGEWWIQTREJ-IUODEOHRSA-N 1 0 291.420 2.000 40 30 CDEBRO CCOC(=O)[C@H]1CCC[N@@H+]([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)C1 ZINC000016682730 276293520 /nfs/dbraw/zinc/29/35/20/276293520.db2.gz NCGYHLNQCPKBQZ-LWMYTKMWSA-N 1 0 280.368 1.890 40 30 CDEBRO C=CCN(C)C(=O)NCCC[N@H+]1CCC[C@H](C)C1 ZINC000153887180 346436921 /nfs/dbraw/zinc/43/69/21/346436921.db2.gz YGNQLJARZIBKIC-ZDUSSCGKSA-N 1 0 253.390 1.936 40 30 CDEBRO C=CCNC(=O)Cn1c(C2CC[NH2+]CC2)cc2cccnc21 ZINC000019016053 364069933 /nfs/dbraw/zinc/06/99/33/364069933.db2.gz PTEYUVHNJBVURA-UHFFFAOYSA-N 1 0 298.390 1.806 40 30 CDEBRO CC[NH+]1CCN(c2c(N)cc(C#N)n2C(C)C)CC1 ZINC000225869546 390940733 /nfs/dbraw/zinc/94/07/33/390940733.db2.gz MBFZIANQJLJKON-UHFFFAOYSA-N 1 0 261.373 1.665 40 30 CDEBRO C#CCNC(=[NH+]CC)N(C)CCOc1ccccc1 ZINC000073740305 390945173 /nfs/dbraw/zinc/94/51/73/390945173.db2.gz KDRMQJMYQNHMKZ-UHFFFAOYSA-N 1 0 259.353 1.596 40 30 CDEBRO Cc1cccc[n+]1CC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000004866224 170032971 /nfs/dbraw/zinc/03/29/71/170032971.db2.gz MLFIGZZMFIGRSM-UHFFFAOYSA-O 1 0 272.284 1.829 40 30 CDEBRO COC(=N)CCSCc1csc(NC(N)=[NH2+])n1 ZINC000022062945 171351829 /nfs/dbraw/zinc/35/18/29/171351829.db2.gz ZTEHTGMWGUKFNE-UHFFFAOYSA-N 1 0 273.387 1.295 40 30 in-vitro CDEBRO CC#C[C@@](O)(C(=O)O[C@@H]1C[NH+]2CCC1CC2)C(C)C ZINC000001641754 277928173 /nfs/dbraw/zinc/92/81/73/277928173.db2.gz PIQGPSJRLJWWML-HIFRSBDPSA-N 1 0 265.353 1.034 40 30 CDEBRO C=CCO[C@@H]1C[C@@H]2CN(Cc3ccco3)CC[N@@H+]2C1 ZINC000096054956 185076624 /nfs/dbraw/zinc/07/66/24/185076624.db2.gz IJHRGMSNRSJXGD-UKRRQHHQSA-N 1 0 262.353 1.741 40 30 CDEBRO [NH2+]=C(NCc1ccncc1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225237189 359564077 /nfs/dbraw/zinc/56/40/77/359564077.db2.gz QXVLEIJOLJWPHQ-UHFFFAOYSA-N 1 0 272.268 1.312 40 30 CDEBRO CC[NH+]1CCN(c2c(N)cc(C#N)n2CC(C)C)CC1 ZINC000225869590 359626110 /nfs/dbraw/zinc/62/61/10/359626110.db2.gz UJFBWQBXWYUQBY-UHFFFAOYSA-N 1 0 275.400 1.740 40 30 CDEBRO C=CCN(CC(N)=[NH2+])S(=O)(=O)c1ccc(C)cc1 ZINC000217350694 372043161 /nfs/dbraw/zinc/04/31/61/372043161.db2.gz STYBYWVHFAWKAS-UHFFFAOYSA-N 1 0 267.354 1.108 40 30 CDEBRO COCCNC(=[NH2+])NCCc1ccccc1Cl ZINC000225528937 374211339 /nfs/dbraw/zinc/21/13/39/374211339.db2.gz UDJLVHSEKJRBND-UHFFFAOYSA-N 1 0 255.749 1.433 40 30 CDEBRO COc1cc([C@@H]2NC(=[NH2+])NC(C)=C2C(C)=O)ccc1O ZINC000408730564 286245965 /nfs/dbraw/zinc/24/59/65/286245965.db2.gz ICGSJZOKWLISJZ-ZDUSSCGKSA-N 1 0 275.308 1.432 40 30 CDEBRO COC(=O)C1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC000007636720 170294904 /nfs/dbraw/zinc/29/49/04/170294904.db2.gz HDOAIRDRHYXYQS-UHFFFAOYSA-N 1 0 258.321 1.943 40 30 CDEBRO C#C[C@H]1CN2CC[C@H]1C[C@@H]2C[NH2+]Cc1ccc(CO)o1 ZINC000020503771 275386781 /nfs/dbraw/zinc/38/67/81/275386781.db2.gz IAQOOGLHZIGFIE-MELADBBJSA-N 1 0 274.364 1.205 40 30 biogenic,in-vitro CDEBRO CCCC(=O)C1=C(SC(N)=[NH2+])CC(C)(C)CC1=O ZINC000005297027 276222917 /nfs/dbraw/zinc/22/29/17/276222917.db2.gz IDSAPAUJVQQWHE-UHFFFAOYSA-O 1 0 269.390 1.086 40 30 CDEBRO C[NH+]1CCN(c2c(N)cc(C#N)n2C2CCCC2)CC1 ZINC000225869093 277112023 /nfs/dbraw/zinc/11/20/23/277112023.db2.gz YOTPUFUISPIHQY-UHFFFAOYSA-N 1 0 273.384 1.809 40 30 CDEBRO CN(C)c1ccc(/C(=N/O)c2cc[n+](C)cc2)cc1 ZINC000017024338 356451998 /nfs/dbraw/zinc/45/19/98/356451998.db2.gz FMKCNZXAYWZOLW-UHFFFAOYSA-O 1 0 256.329 1.804 40 30 CDEBRO NC(=[NH2+])NN=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000033928139 356808664 /nfs/dbraw/zinc/80/86/64/356808664.db2.gz MQRIMSVRPUJYGV-NVNXTCNLSA-N 1 0 276.300 1.012 40 30 CDEBRO C#CC[C@@H](C)NC(=O)N(C)CCC[NH+]1CCCC1 ZINC000225581607 375166626 /nfs/dbraw/zinc/16/66/26/375166626.db2.gz NTAPXLLOWJQPTI-CYBMUJFWSA-N 1 0 251.374 1.526 40 30 CDEBRO C=CCN1CCC2(CC[NH+](Cc3cnn(C)c3)CC2)C1=O ZINC000096157782 378368203 /nfs/dbraw/zinc/36/82/03/378368203.db2.gz JHMNNBBYQYVWFB-UHFFFAOYSA-N 1 0 288.395 1.421 40 30 CDEBRO O=C(NCC#CC[NH+]1CCCC1)NCc1ccc(F)cc1 ZINC000075164692 391600325 /nfs/dbraw/zinc/60/03/25/391600325.db2.gz LUIABYATVGFGMG-UHFFFAOYSA-N 1 0 289.354 1.724 40 30 CDEBRO C=CCO[C@H]1C[C@H]2CN(Cc3cccnc3)CC[N@@H+]2C1 ZINC000096054981 185075560 /nfs/dbraw/zinc/07/55/60/185075560.db2.gz JHYRBASBBOCVIN-HOTGVXAUSA-N 1 0 273.380 1.543 40 30 CDEBRO C[N@@H+]1C[C@@H](CO)CC12CN(Cc1ccccc1C#N)C2 ZINC000585093839 362006211 /nfs/dbraw/zinc/00/62/11/362006211.db2.gz IOKKPKVTWOXILQ-ZDUSSCGKSA-N 1 0 271.364 1.057 40 30 CDEBRO COc1cccc(C[n+]2ccccc2C#N)c1OC ZINC000001578096 369354543 /nfs/dbraw/zinc/35/45/43/369354543.db2.gz BSSOYIDUURILDF-UHFFFAOYSA-N 1 0 255.297 1.911 40 30 CDEBRO C=CCOC[C@H]1c2c(ncn2C)CC[N@H+]1CC1CC1 ZINC000096260291 390984024 /nfs/dbraw/zinc/98/40/24/390984024.db2.gz JCRPVJCHNGCVME-AWEZNQCLSA-N 1 0 261.369 1.932 40 30 CDEBRO NC(=S)NN=C1CC[NH+](Cc2ccccc2)CC1 ZINC000035183079 172036995 /nfs/dbraw/zinc/03/69/95/172036995.db2.gz REMUZAOCSIDBSD-UHFFFAOYSA-N 1 0 262.382 1.472 40 30 CDEBRO N#Cc1nn(-c2ccc(C#N)cc2)[n+](-c2ccc(C#N)cc2)n1 ZINC000071255650 176095319 /nfs/dbraw/zinc/09/53/19/176095319.db2.gz GPFQNXROLXBOPG-UHFFFAOYSA-N 1 0 298.289 1.159 40 30 CDEBRO N#Cc1ccc(N2CC[NH2+]CC2)cc1C(F)(F)F ZINC000036805528 274924717 /nfs/dbraw/zinc/92/47/17/274924717.db2.gz XWYMVLTXVOAUKA-UHFFFAOYSA-N 1 0 255.243 1.987 40 30 CDEBRO CCCCCCCCNC(=O)CN1CCC[NH2+]CC1 ZINC000100891075 390411224 /nfs/dbraw/zinc/41/12/24/390411224.db2.gz JBYQBCUVXUDABA-UHFFFAOYSA-N 1 0 269.433 1.758 40 30 CDEBRO C=CCNC(=O)c1ccc[n+](CC(=O)Nc2ccccc2)c1 ZINC000001726166 518938128 /nfs/dbraw/zinc/93/81/28/518938128.db2.gz AKZMMKKZQVLMNN-UHFFFAOYSA-O 1 0 296.350 1.529 40 30 CDEBRO COC(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1 ZINC000004129295 538801299 /nfs/dbraw/zinc/80/12/99/538801299.db2.gz NYCPXMYSFJCORU-UHFFFAOYSA-O 1 0 271.296 1.399 40 30 CDEBRO C=CCNC(=O)C1CC[NH+](Cc2ccccc2O)CC1 ZINC000199402558 1184767463 /nfs/dbraw/zinc/76/74/63/1184767463.db2.gz HUALTQTVJNYTFM-UHFFFAOYSA-N 1 0 274.364 1.906 40 30 CDEBRO N#Cc1cnc(Nc2cccc([C@@H]3CCC[NH2+]3)n2)s1 ZINC000585291172 342258910 /nfs/dbraw/zinc/25/89/10/342258910.db2.gz MPAGMIRZJSIEIJ-JTQLQIEISA-N 1 0 271.349 2.000 40 30 CDEBRO C[NH+]=C(NCCOC1CCCC1)NCc1ccco1 ZINC000171410743 362109216 /nfs/dbraw/zinc/10/92/16/362109216.db2.gz MJIRWMZSAHNJCY-UHFFFAOYSA-N 1 0 265.357 1.904 40 30 CDEBRO C=CCNC(=O)C[NH2+][C@@]1(CO)C[C@H](C)CC(C)(C)C1 ZINC000080900749 362201350 /nfs/dbraw/zinc/20/13/50/362201350.db2.gz SECGSXDOASSEHK-DOMZBBRYSA-N 1 0 268.401 1.456 40 30 CDEBRO Cc1n[n+](CC(=O)c2ccc(C)c(C)c2)c(C)n1N ZINC000027788885 374351368 /nfs/dbraw/zinc/35/13/68/374351368.db2.gz XRXJBDHYMDTMLH-UHFFFAOYSA-N 1 0 259.333 1.001 40 30 CDEBRO C=CCc1cc(CNC(=[NH2+])N(C)C)cc(OC)c1OC ZINC000225547781 375162611 /nfs/dbraw/zinc/16/26/11/375162611.db2.gz FPAXDOKCLWRAOJ-UHFFFAOYSA-N 1 0 277.368 1.809 40 30 CDEBRO C[C@@H](C#N)CNC(=O)N(C)CCC[NH+]1CCCC1 ZINC000225583702 375166810 /nfs/dbraw/zinc/16/68/10/375166810.db2.gz UQZBJGNESRYRHL-LBPRGKRZSA-N 1 0 252.362 1.273 40 30 CDEBRO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1cncc(C)c1 ZINC000096184358 256805278 /nfs/dbraw/zinc/80/52/78/256805278.db2.gz SQRYXYDXQDSPIE-LSDHHAIUSA-N 1 0 271.364 1.865 40 30 CDEBRO C=CCO[C@@H]1C[C@H]2CN(c3nncs3)CC[N@@H+]2C1 ZINC000096249534 390984316 /nfs/dbraw/zinc/98/43/16/390984316.db2.gz YQOAPTQHVDIXGU-WDEREUQCSA-N 1 0 266.370 1.004 40 30 CDEBRO CNC(NCc1cccc(Br)c1)=[NH+]C ZINC000058246641 175613574 /nfs/dbraw/zinc/61/35/74/175613574.db2.gz IUMPFXRPTLQYIB-UHFFFAOYSA-N 1 0 256.147 1.744 40 30 CDEBRO C[NH+](C)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)[C@@H]2CCCO[C@H]12 ZINC000107203934 276846101 /nfs/dbraw/zinc/84/61/01/276846101.db2.gz SESWUXOWINZHMQ-OAGGEKHMSA-N 1 0 299.374 1.492 40 30 CDEBRO C[N@@H+]1CCC[C@@]2(CN(c3cccc(C#N)c3)CCO2)C1 ZINC000063527689 277085316 /nfs/dbraw/zinc/08/53/16/277085316.db2.gz QCAIHBGAQLIXRY-INIZCTEOSA-N 1 0 271.364 1.859 40 30 CDEBRO C#C[C@H](C)[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000031719927 277705653 /nfs/dbraw/zinc/70/56/53/277705653.db2.gz HERWBCNEVKVXJO-AWEZNQCLSA-N 1 0 283.375 1.437 40 30 CDEBRO CN1CC[C@H](CNC(=[NH2+])N2CCOCC2)c2ccccc21 ZINC000170907668 342448717 /nfs/dbraw/zinc/44/87/17/342448717.db2.gz ZDTDZYGJXPPPLM-CYBMUJFWSA-N 1 0 288.395 1.257 40 30 CDEBRO COC1CCN(CCNC(=[NH2+])N2CCC[C@@H](C)C2)CC1 ZINC000079918431 347660967 /nfs/dbraw/zinc/66/09/67/347660967.db2.gz IRRBRVLADNIJNC-CYBMUJFWSA-N 1 0 282.432 1.144 40 30 CDEBRO [NH2+]=C(NCc1ccc(Cl)cc1)N1CCOCC1 ZINC000225544380 375163433 /nfs/dbraw/zinc/16/34/33/375163433.db2.gz OBGWYVIYGBDUGJ-UHFFFAOYSA-N 1 0 253.733 1.487 40 30 CDEBRO C=CCO[C@@H]1C[C@H]2CN(Cc3cccc(C)n3)CC[N@@H+]2C1 ZINC000096183226 378370951 /nfs/dbraw/zinc/37/09/51/378370951.db2.gz YIVIHTQGMDBEDR-DLBZAZTESA-N 1 0 287.407 1.851 40 30 CDEBRO COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1ccccc1 ZINC000004902527 184532301 /nfs/dbraw/zinc/53/23/01/184532301.db2.gz NMJKPCLILILQQN-UHFFFAOYSA-O 1 0 288.283 1.530 40 30 CDEBRO COC[C@]1(CNc2cccc(F)c2C#N)CCC[NH2+]1 ZINC000261586033 536687419 /nfs/dbraw/zinc/68/74/19/536687419.db2.gz IQWIXOVDEZYVRB-CQSZACIVSA-N 1 0 263.316 1.878 40 30 CDEBRO C=CCO[C@H]1C[C@@H]2CN(Cc3ccncc3)CC[N@@H+]2C1 ZINC000096054983 185076217 /nfs/dbraw/zinc/07/62/17/185076217.db2.gz UKFCDXYLROZUFX-CVEARBPZSA-N 1 0 273.380 1.543 40 30 CDEBRO C=CCNC(=O)C[NH2+][C@@]1(CO)C[C@@H](C)CC(C)(C)C1 ZINC000080900752 362201730 /nfs/dbraw/zinc/20/17/30/362201730.db2.gz SECGSXDOASSEHK-WFASDCNBSA-N 1 0 268.401 1.456 40 30 CDEBRO Cc1ccc(NCCCC[NH+]2CCOCC2)nc1C#N ZINC000302661886 373964815 /nfs/dbraw/zinc/96/48/15/373964815.db2.gz PEXJPYCOSQZCRR-UHFFFAOYSA-N 1 0 274.368 1.786 40 30 CDEBRO COCC[N@@H+]1C[C@@H]2CN(CC#N)CC[C@@]2(c2ccccc2)C1 ZINC000306139300 374970240 /nfs/dbraw/zinc/97/02/40/374970240.db2.gz SUENDLHMGPHUAO-ROUUACIJSA-N 1 0 299.418 1.732 40 30 CDEBRO C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)NCc1cccnc1 ZINC000096184350 378371043 /nfs/dbraw/zinc/37/10/43/378371043.db2.gz ATQGLWPSUJCQPR-LSDHHAIUSA-N 1 0 286.379 1.626 40 30 CDEBRO C=CCOc1c(Cl)cc(C[NH2+]CCO)cc1OC ZINC000006580608 170215196 /nfs/dbraw/zinc/21/51/96/170215196.db2.gz SIBLJGBKERNUMD-UHFFFAOYSA-N 1 0 271.744 1.995 40 30 CDEBRO C=CC[N@H+]1CC[C@H]2OCCC[C@]2(COCC(=O)N(C)C)C1 ZINC000096065043 185084968 /nfs/dbraw/zinc/08/49/68/185084968.db2.gz YNIWLIHBTRUNIP-GDBMZVCRSA-N 1 0 296.411 1.148 40 30 CDEBRO CC(=O)C1=C(C)NC(=[NH2+])N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000408731086 356132424 /nfs/dbraw/zinc/13/24/24/356132424.db2.gz KKCJLBBLLSVFBO-GFCCVEGCSA-N 1 0 274.280 1.626 40 30 CDEBRO CC[NH+]1CCN([C@H]2CCC=CCC/C2=N\O)CC1 ZINC000022972316 356625216 /nfs/dbraw/zinc/62/52/16/356625216.db2.gz QLVAROVWWHDQMB-ZPTJQXHMSA-N 1 0 251.374 1.953 40 30 CDEBRO O=C([C@H]1CCC[N@H+](C[C@H]2CO2)C1)N1CCCCC1 ZINC000252486938 256690130 /nfs/dbraw/zinc/69/01/30/256690130.db2.gz PDGPTTPQFVCBMQ-STQMWFEESA-N 1 0 252.358 1.110 40 30 CDEBRO C=CC[N@H+]1CCCN(C(=O)Cn2nc(C)cc2C)CC1 ZINC000072252408 176349844 /nfs/dbraw/zinc/34/98/44/176349844.db2.gz PPADDCGNHJYJLR-UHFFFAOYSA-N 1 0 276.384 1.220 40 30 CDEBRO C=CCNC(=O)c1cc(C)nc([C@H]2CCC[N@@H+](C)C2)n1 ZINC000072369305 176383815 /nfs/dbraw/zinc/38/38/15/176383815.db2.gz UDIGTVOPCGKXQJ-LBPRGKRZSA-N 1 0 274.368 1.510 40 30 CDEBRO C#CCC(C)(C)OC[C@@H](O)C[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000028295246 276774599 /nfs/dbraw/zinc/77/45/99/276774599.db2.gz ULYFPOYSVRWWBS-MCIONIFRSA-N 1 0 269.385 1.275 40 30 CDEBRO N#Cc1ccc(OC[C@]23COC[C@H]2C[N@H+](CC2CC2)C3)nc1 ZINC000096209407 375061552 /nfs/dbraw/zinc/06/15/52/375061552.db2.gz VZKHXULCPDHMSO-WBVHZDCISA-N 1 0 299.374 1.690 40 30 CDEBRO C=C[C@@]1([NH3+])C[C@@]1(C(=O)OCC)C(=O)OC(C)(C)C ZINC000090461649 377769414 /nfs/dbraw/zinc/76/94/14/377769414.db2.gz MSOSARRMGWPUFP-CHWSQXEVSA-N 1 0 255.314 1.165 40 30 CDEBRO C#C[C@]1(O)CCCC[C@@H]1[NH2+]CCc1ccc2c(c1)OCO2 ZINC000226097634 130819908 /nfs/dbraw/zinc/81/99/08/130819908.db2.gz IGQCKBRLYDNLOL-IRXDYDNUSA-N 1 0 287.359 1.854 40 30 CDEBRO C[NH+]1CCC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000008091675 170318767 /nfs/dbraw/zinc/31/87/67/170318767.db2.gz RXVYNGJCJXNBOZ-UHFFFAOYSA-N 1 0 293.283 1.997 40 30 CDEBRO C#CC(C)(C)OC[C@@H](O)C[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000035360270 277669006 /nfs/dbraw/zinc/66/90/06/277669006.db2.gz DLNMGLFPDBGSMW-IHRRRGAJSA-N 1 0 253.386 1.754 40 30 CDEBRO [NH2+]=C(NCc1cccc(OC(F)F)c1)N1CCOCC1 ZINC000225547732 359350658 /nfs/dbraw/zinc/35/06/58/359350658.db2.gz OWKMSIAUYBCNGU-UHFFFAOYSA-N 1 0 285.294 1.435 40 30 CDEBRO C=CCNC(=O)C[NH+]1CCC(n2cnc3cccnc32)CC1 ZINC000012114641 361266856 /nfs/dbraw/zinc/26/68/56/361266856.db2.gz IHDOOTYWBHGLKJ-UHFFFAOYSA-N 1 0 299.378 1.370 40 30 CDEBRO N#CCC[C@@H](C#N)CN1C[C@@H]2C[N@@H+]3CCCC[C@H]3[C@H]2C1 ZINC000096421822 391189572 /nfs/dbraw/zinc/18/95/72/391189572.db2.gz JGQSPSCSSXDSNY-FZKCQIBNSA-N 1 0 272.396 1.846 40 30 CDEBRO CCOC(=O)[C@@H](C(=O)Nc1ccccc1)[S+](C)C ZINC000006206360 170182647 /nfs/dbraw/zinc/18/26/47/170182647.db2.gz MMMRSLWVCJDEDL-LLVKDONJSA-O 1 0 268.358 1.435 40 30 CDEBRO N#Cc1nn(-c2cccc(C#N)c2)[n+](-c2cccc(C#N)c2)n1 ZINC000071255648 176095468 /nfs/dbraw/zinc/09/54/68/176095468.db2.gz GQPNPULQBSUOER-UHFFFAOYSA-N 1 0 298.289 1.159 40 30 CDEBRO CC(=O)C1=C(C)NC(=[NH2+])N[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000033777448 482652216 /nfs/dbraw/zinc/65/22/16/482652216.db2.gz XTHNTBKRZOHSDK-JTQLQIEISA-N 1 0 264.241 1.010 40 30 CDEBRO C=CCO[C@H]1C[C@@H]2CN(Cc3cccnc3)CC[N@@H+]2C1 ZINC000096054979 185075452 /nfs/dbraw/zinc/07/54/52/185075452.db2.gz JHYRBASBBOCVIN-CVEARBPZSA-N 1 0 273.380 1.543 40 30 CDEBRO COc1ccccc1NC(=O)C[n+]1ccccc1C ZINC000004129292 363191379 /nfs/dbraw/zinc/19/13/79/363191379.db2.gz MJTRNEDIPHXJGO-UHFFFAOYSA-O 1 0 257.313 1.930 40 30 CDEBRO CCCCCCCCOC[C@H](O)C[NH+](CCO)CCO ZINC000100313750 358826971 /nfs/dbraw/zinc/82/69/71/358826971.db2.gz JORAAGBFBOAQTI-OAHLLOKOSA-N 1 0 291.432 1.011 40 30 CDEBRO Cc1nn(CCO)c(C)c1C[NH2+]Cc1cccc(C#N)c1 ZINC000066971925 373971026 /nfs/dbraw/zinc/97/10/26/373971026.db2.gz XVROBMGSFFCWBL-UHFFFAOYSA-N 1 0 284.363 1.654 40 30 CDEBRO COc1c2c(c([C@]3(C)CO3)c3c1C[N@H+](C)CC3)OCO2 ZINC000252510177 256690185 /nfs/dbraw/zinc/69/01/85/256690185.db2.gz ZDDQSDUMXFBHEN-HNNXBMFYSA-N 1 0 277.320 1.657 40 30 CDEBRO CC[C@H](C)n1c(C#N)cc(N)c1N1CC[NH+](C)CC1 ZINC000225869050 390940356 /nfs/dbraw/zinc/94/03/56/390940356.db2.gz POJKNBVFERUVPJ-NSHDSACASA-N 1 0 261.373 1.665 40 30 CDEBRO C#CCOC[C@@H](O)C[NH+]1C(C)(C)CC(O)CC1(C)C ZINC000096305984 391774142 /nfs/dbraw/zinc/77/41/42/391774142.db2.gz XANXPFYUGLPHEJ-ZDUSSCGKSA-N 1 0 269.385 1.011 40 30 CDEBRO Cn1cccc1[C@H](CNC(=O)c1cccc(C#N)c1)[NH+](C)C ZINC000038674605 174151417 /nfs/dbraw/zinc/15/14/17/174151417.db2.gz ARAXJJVAHJAYGU-INIZCTEOSA-N 1 0 296.374 1.929 40 30 CDEBRO C=CCOC[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2cnn(C)c2)O1 ZINC000096056386 185077107 /nfs/dbraw/zinc/07/71/07/185077107.db2.gz KXSXZTCBVFYQDP-BZUAXINKSA-N 1 0 291.395 1.745 40 30 CDEBRO C=CC[N@@H+]1Cc2cnn(C)c2[C@H](COCC2CC2)C1 ZINC000096100094 185097669 /nfs/dbraw/zinc/09/76/69/185097669.db2.gz SZVWAGPJLFQKHA-AWEZNQCLSA-N 1 0 261.369 1.932 40 30 CDEBRO NC(=[NH2+])S[C@@H]1Sc2ccccc2N(O)C1=O ZINC000016524871 348736526 /nfs/dbraw/zinc/73/65/26/348736526.db2.gz BMHOGVOZNNRDAQ-QMMMGPOBSA-N 1 0 255.324 1.467 40 30 CDEBRO C[N+]1(CC(=O)c2cccc([N+](=O)[O-])c2)CCOCC1 ZINC000001667553 355945327 /nfs/dbraw/zinc/94/53/27/355945327.db2.gz GWBBJPYXYRTEIM-UHFFFAOYSA-N 1 0 265.289 1.254 40 30 CDEBRO CN(C)CC(C[NH+](C)C)C(=O)C=Cc1ccc(O)cc1 ZINC000017131246 356454755 /nfs/dbraw/zinc/45/47/55/356454755.db2.gz QOUBEALVRUOYCO-YFHOEESVSA-N 1 0 276.380 1.714 40 30 CDEBRO NC(N)=N/N=C\c1c(-c2ccccc2)nc2sccn12 ZINC000031861784 356770933 /nfs/dbraw/zinc/77/09/33/356770933.db2.gz KDBAPMXTNHFRIH-PXNMLYILSA-N 1 0 284.348 1.670 40 30 CDEBRO CCN1CC[NH+](C[C@@H](C)CNc2cccnc2C#N)CC1 ZINC000290457089 366518822 /nfs/dbraw/zinc/51/88/22/366518822.db2.gz DXQWYOMRIDBFBP-AWEZNQCLSA-N 1 0 287.411 1.639 40 30 CDEBRO C(#CC1CC[NH2+]CC1)c1ccnc(Nc2ncccn2)c1 ZINC000257286520 190027119 /nfs/dbraw/zinc/02/71/19/190027119.db2.gz PLWXFSZTMPXSQX-UHFFFAOYSA-N 1 0 279.347 1.966 40 30 CDEBRO CC(=O)/C(=C\c1ccc(O)cc1)C(=O)CC[NH+](C)C ZINC000005464456 170101678 /nfs/dbraw/zinc/10/16/78/170101678.db2.gz ZAXFQXZOYGIPHU-GXDHUFHOSA-N 1 0 261.321 1.885 40 30 CDEBRO NC(=[NH2+])NN=C(CC(=O)c1ccccc1)c1ccccc1 ZINC000006568024 170214184 /nfs/dbraw/zinc/21/41/84/170214184.db2.gz HGVQBLOLUXEAMW-XMHGGMMESA-N 1 0 280.331 1.937 40 30 CDEBRO C#CCC(C)(C)OC[C@@H](O)C[NH+]1CCC(C)CC1 ZINC000028295207 358677959 /nfs/dbraw/zinc/67/79/59/358677959.db2.gz OKRXRMFIBIXNKG-AWEZNQCLSA-N 1 0 253.386 1.898 40 30 CDEBRO C=CCNC(=O)Cn1cccc2cc(C3CC[NH2+]CC3)nc1-2 ZINC000019016061 364069592 /nfs/dbraw/zinc/06/95/92/364069592.db2.gz OHCLLJXBYSAPQT-UHFFFAOYSA-N 1 0 298.390 1.757 40 30 CDEBRO C[N@@H+]1CC[C@@]2(C1)COCCN(C(=O)c1cccc(C#N)c1)C2 ZINC000096201940 375061003 /nfs/dbraw/zinc/06/10/03/375061003.db2.gz GZPSFLWOYBHWKV-KRWDZBQOSA-N 1 0 299.374 1.353 40 30 CDEBRO CCNC(=[NH2+])Nc1nc(C)c2ccc(OCC)cc2n1 ZINC000057599153 375536397 /nfs/dbraw/zinc/53/63/97/375536397.db2.gz LYCAXPRMLLQRLL-UHFFFAOYSA-N 1 0 273.340 1.893 40 30 CDEBRO NC(=O)c1ccc[n+](CC(=O)Nc2ccc(Cl)cc2)c1 ZINC000001726997 169751134 /nfs/dbraw/zinc/75/11/34/169751134.db2.gz SLYNOCSNFXPWKY-UHFFFAOYSA-O 1 0 290.730 1.365 40 30 CDEBRO CC[N+](CC)=C1S[C@H]2CS(=O)(=O)C[C@]2(C)S1 ZINC000005469216 281354204 /nfs/dbraw/zinc/35/42/04/281354204.db2.gz ITVURUJOXQPFSE-WPRPVWTQSA-N 1 0 280.460 1.430 40 30 CDEBRO O[C@H](CO/N=C(\Cl)c1cccnc1)C[NH+]1CCCCC1 ZINC000000006126 526284079 /nfs/dbraw/zinc/28/40/79/526284079.db2.gz NMOVJBAGBXIKCG-FSLWVPIDSA-N 1 0 297.786 1.845 40 30 investigational CDEBRO CC(C)OCC[NH+]1CCC(NC(=O)C(C)(C)C#N)CC1 ZINC000081997080 362220524 /nfs/dbraw/zinc/22/05/24/362220524.db2.gz QJLXHJMNPKZRBK-UHFFFAOYSA-N 1 0 281.400 1.542 40 30 CDEBRO CC#CCC[NH+]1CCC(CC(=O)N2CCN(C)CC2)CC1 ZINC000156630827 188274018 /nfs/dbraw/zinc/27/40/18/188274018.db2.gz HSZBPFHQJFLASN-UHFFFAOYSA-N 1 0 291.439 1.276 40 30 CDEBRO CC#C[C@](O)(C(=O)OC1CC[NH+](C)CC1)[C@H](C)CC ZINC000001664557 361467116 /nfs/dbraw/zinc/46/71/16/361467116.db2.gz RCNMKPMLOOLTGJ-IUODEOHRSA-N 1 0 267.369 1.424 40 30 CDEBRO C=CCN1CC[C@]2(C[N@@H+](Cc3cccnc3)C[C@H]2C)C1=O ZINC000096201676 391772049 /nfs/dbraw/zinc/77/20/49/391772049.db2.gz JGXMGYAFTFPNFB-RHSMWYFYSA-N 1 0 285.391 1.938 40 30 CDEBRO CC(=O)c1ccc(NC(=O)[C@H](C)[N+]2(C)CCOCC2)cc1 ZINC000003123551 169858344 /nfs/dbraw/zinc/85/83/44/169858344.db2.gz XKPGXAOVPSSNCW-LBPRGKRZSA-O 1 0 291.371 1.693 40 30 CDEBRO Cn1cccc1[C@@H](CNC(=O)c1cccc(C#N)c1)[NH+](C)C ZINC000038674603 174151159 /nfs/dbraw/zinc/15/11/59/174151159.db2.gz ARAXJJVAHJAYGU-MRXNPFEDSA-N 1 0 296.374 1.929 40 30 CDEBRO C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2CC[NH+]1CCCCC1 ZINC000096041538 277877313 /nfs/dbraw/zinc/87/73/13/277877313.db2.gz KGTPLRSZVGEKGB-GVDBMIGSSA-N 1 0 294.439 1.907 40 30 CDEBRO COC(=O)C[C@@H](C)[NH+]1CCN(c2ccc(C#N)cn2)CC1 ZINC000080690284 536303237 /nfs/dbraw/zinc/30/32/37/536303237.db2.gz RUFHXBGPQOYMCQ-GFCCVEGCSA-N 1 0 288.351 1.027 40 30 CDEBRO Cc1cc(N2CCOCC2)nc([S+]2CCCC2)n1 ZINC000004503832 136394025 /nfs/dbraw/zinc/39/40/25/136394025.db2.gz FMWWKNDGNBVFAR-UHFFFAOYSA-N 1 0 266.390 1.393 40 30 CDEBRO CC(=O)Nc1cc2cc(/[NH+]=C/N(C)C)ccc2oc1=O ZINC000018038111 356465377 /nfs/dbraw/zinc/46/53/77/356465377.db2.gz GWPRGAWTEWNAPC-OVCLIPMQSA-N 1 0 273.292 1.973 40 30 CDEBRO C=CCO[C@@H]1C[C@@H]2CN(Cc3cccnc3)CC[N@@H+]2C1 ZINC000096054978 185076725 /nfs/dbraw/zinc/07/67/25/185076725.db2.gz JHYRBASBBOCVIN-HZPDHXFCSA-N 1 0 273.380 1.543 40 30 CDEBRO CNC(NCCOc1ccc(Br)cc1)=[NH+]C ZINC000076105384 347629682 /nfs/dbraw/zinc/62/96/82/347629682.db2.gz OFCIBXLEMYGRCG-UHFFFAOYSA-N 1 0 286.173 1.623 40 30 CDEBRO COC(=O)c1ccc(NC(=O)C[n+]2ccccc2C)cc1 ZINC000004129294 363192203 /nfs/dbraw/zinc/19/22/03/363192203.db2.gz CENSNKYCWUCFPL-UHFFFAOYSA-O 1 0 285.323 1.708 40 30 CDEBRO NC(=[NH2+])NN=C(c1ccccc1)c1ccc(O)cc1O ZINC000004758920 170012677 /nfs/dbraw/zinc/01/26/77/170012677.db2.gz RUPHXHIMLGNAQP-GHRIWEEISA-N 1 0 270.292 1.333 40 30 in-vitro CDEBRO Cn1c(-c2ccc(C=NNC(=N)N)cc2)c[n+]2ccccc12 ZINC000006072359 170174279 /nfs/dbraw/zinc/17/42/79/170174279.db2.gz ULNMCQRZYXLRSD-VXLYETTFSA-N 1 0 293.354 1.038 40 30 CDEBRO O=C(NCC#CC[NH+]1CCCCC1)c1cccs1 ZINC000075164769 176670550 /nfs/dbraw/zinc/67/05/50/176670550.db2.gz GJKIOVHARVVJEW-UHFFFAOYSA-N 1 0 262.378 1.967 40 30 CDEBRO C=C[C@@]1([NH3+])C[C@]1(C(=O)OCC)C(=O)OC(C)(C)C ZINC000096662701 185108762 /nfs/dbraw/zinc/10/87/62/185108762.db2.gz MSOSARRMGWPUFP-OLZOCXBDSA-N 1 0 255.314 1.165 40 30 CDEBRO CNC(NCc1coc(-c2ccc(C)cc2)n1)=[NH+]C ZINC000072914277 362013950 /nfs/dbraw/zinc/01/39/50/362013950.db2.gz SIVBDZDAHBOBRD-UHFFFAOYSA-N 1 0 258.325 1.945 40 30 CDEBRO C[NH+]=C(NCCSC)NCCc1ccc(OC)cc1 ZINC000225387803 374200677 /nfs/dbraw/zinc/20/06/77/374200677.db2.gz INEUXQIVKDPOSH-UHFFFAOYSA-N 1 0 281.425 1.766 40 30 CDEBRO CCNC(NCc1cccc(-n2cncn2)c1)=[NH+]CC ZINC000225397558 374285756 /nfs/dbraw/zinc/28/57/56/374285756.db2.gz FCKWKHKRPVGUQO-UHFFFAOYSA-N 1 0 272.356 1.342 40 30 CDEBRO Cc1cc(C#N)ccc1NC(=O)C1=NO[C@]2(C1)CCC[NH2+]C2 ZINC000096268189 375069916 /nfs/dbraw/zinc/06/99/16/375069916.db2.gz RQGHFKPFTIPWBE-INIZCTEOSA-N 1 0 298.346 1.704 40 30 CDEBRO Cc1cc(C#N)ccc1NC(=O)C1=NO[C@@]2(C1)CCC[NH2+]C2 ZINC000096268188 375068817 /nfs/dbraw/zinc/06/88/17/375068817.db2.gz RQGHFKPFTIPWBE-MRXNPFEDSA-N 1 0 298.346 1.704 40 30 CDEBRO CCNC(NCCc1ccc(OC)c(F)c1)=[NH+]CC ZINC000171413392 376593258 /nfs/dbraw/zinc/59/32/58/376593258.db2.gz VPEZDGRLBUVRQC-UHFFFAOYSA-N 1 0 267.348 1.952 40 30 CDEBRO COc1c2c(c([C@@]3(C)CO3)c3c1C[N@H+](C)CC3)OCO2 ZINC000252510178 256690266 /nfs/dbraw/zinc/69/02/66/256690266.db2.gz ZDDQSDUMXFBHEN-OAHLLOKOSA-N 1 0 277.320 1.657 40 30 CDEBRO CN(C)c1ccc(C(=O)NCC#CC[NH+]2CCCC2)cc1 ZINC000075164647 176670680 /nfs/dbraw/zinc/67/06/80/176670680.db2.gz BAJALYZKWBQNPG-UHFFFAOYSA-N 1 0 285.391 1.582 40 30 CDEBRO CCC[C@H]1CN(c2ccnc(C#N)c2)CC[N@@H+]1CCOC ZINC000286647017 276049769 /nfs/dbraw/zinc/04/97/69/276049769.db2.gz XNDVYAOQVXVXJZ-INIZCTEOSA-N 1 0 288.395 1.890 40 30 CDEBRO CSC(N=CN1CCOCC1)=[N+](C)c1ccccc1 ZINC000016188756 356433938 /nfs/dbraw/zinc/43/39/38/356433938.db2.gz BSCRRHCLECRXMV-UHFFFAOYSA-N 1 0 278.401 1.913 40 30 CDEBRO CC(C)[NH+](CC#CCNS(=O)(=O)C(C)C)C(C)C ZINC000075164563 367956161 /nfs/dbraw/zinc/95/61/61/367956161.db2.gz MALDOVMQXHVRID-UHFFFAOYSA-N 1 0 274.430 1.436 40 30 CDEBRO N#Cc1ccccc1NC(=O)C[NH2+]C[C@H]1CCCO1 ZINC000004969081 170046964 /nfs/dbraw/zinc/04/69/64/170046964.db2.gz DFTBCGIUDVXHBG-GFCCVEGCSA-N 1 0 259.309 1.265 40 30 CDEBRO N#Cc1ccccc1NC(=O)C[NH2+]C[C@@H]1CCCO1 ZINC000004969080 170047107 /nfs/dbraw/zinc/04/71/07/170047107.db2.gz DFTBCGIUDVXHBG-LBPRGKRZSA-N 1 0 259.309 1.265 40 30 CDEBRO C=CCOc1ccc(CNCC[NH2+]C[C@H](C)O)cc1 ZINC000022075913 171351978 /nfs/dbraw/zinc/35/19/78/171351978.db2.gz JNBBKDVMWYKQLS-ZDUSSCGKSA-N 1 0 264.369 1.311 40 30 CDEBRO CC(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1 ZINC000004129536 363192206 /nfs/dbraw/zinc/19/22/06/363192206.db2.gz KGLYNYOIFVAWEP-UHFFFAOYSA-O 1 0 255.297 1.815 40 30 CDEBRO CCOC(=O)C[n+]1ccc(C(=O)NCc2ccccc2)cc1 ZINC000032611787 356312977 /nfs/dbraw/zinc/31/29/77/356312977.db2.gz WWJUGXIWCGISMW-UHFFFAOYSA-O 1 0 299.350 1.467 40 30 CDEBRO CCOC(=O)C1CC[NH+]([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 ZINC000016682770 357531646 /nfs/dbraw/zinc/53/16/46/357531646.db2.gz XHZXAZBHBMGOHG-JMGXJTMSSA-N 1 0 280.368 1.890 40 30 CDEBRO Cc1nnn2c1CO[C@@H](C[NH2+]Cc1cccc(C#N)c1)C2 ZINC000096199151 375061934 /nfs/dbraw/zinc/06/19/34/375061934.db2.gz WDXWRPJWSMCGDO-AWEZNQCLSA-N 1 0 283.335 1.147 40 30 CDEBRO C#CCNC(=O)C1CC[NH+](CCOCC(C)C)CC1 ZINC000225720163 375188770 /nfs/dbraw/zinc/18/87/70/375188770.db2.gz HGUFZAHYBUSQQA-UHFFFAOYSA-N 1 0 266.385 1.120 40 30 CDEBRO C=CCN1C(=O)CCCC12CC[NH+](CC(=O)N(C)C)CC2 ZINC000096158605 378367342 /nfs/dbraw/zinc/36/73/42/378367342.db2.gz JAWKFKLMBLQSGQ-UHFFFAOYSA-N 1 0 293.411 1.108 40 30 CDEBRO C=C(C)C#C[C@](O)(C(=O)O[C@@H]1C[NH+]2CCC1CC2)C(C)C ZINC000001641817 169731879 /nfs/dbraw/zinc/73/18/79/169731879.db2.gz OIPYMFMOSBQFCM-NVXWUHKLSA-N 1 0 291.391 1.590 40 30 CDEBRO Cc1ccc(S(=O)(=O)OC[C@H]2CCC[N@H+]2C)cc1 ZINC000079436960 356996558 /nfs/dbraw/zinc/99/65/58/356996558.db2.gz VKBHDSAJVINRDR-GFCCVEGCSA-N 1 0 269.366 1.795 40 30 CDEBRO Cc1cccc[n+]1CC(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000032642733 359225783 /nfs/dbraw/zinc/22/57/83/359225783.db2.gz QRYNRQDHVCUQNR-UHFFFAOYSA-N 1 0 290.364 1.569 40 30 CDEBRO C=CCN1CCN(C)C2(CC[NH+](CC3CC3)CC2)C1=O ZINC000096050070 378357527 /nfs/dbraw/zinc/35/75/27/378357527.db2.gz NLPNOWQCYHBZSL-UHFFFAOYSA-N 1 0 277.412 1.191 40 30 CDEBRO C(#CC1CC[NH2+]CC1)c1cc(Nc2ccccn2)ncn1 ZINC000257216110 275388488 /nfs/dbraw/zinc/38/84/88/275388488.db2.gz CTDBUOGWPWHDBH-UHFFFAOYSA-N 1 0 279.347 1.966 40 30 CDEBRO N#Cc1ccc(Nc2cnc([C@@H]3CCCC[NH2+]3)cn2)cn1 ZINC000585292214 342258991 /nfs/dbraw/zinc/25/89/91/342258991.db2.gz YKGVLQRHGRBKMD-ZDUSSCGKSA-N 1 0 280.335 1.723 40 30 CDEBRO CC(C)[C@H]([NH3+])[C@H](O)COc1cccc2[nH]c(C#N)cc21 ZINC000223733934 346158170 /nfs/dbraw/zinc/15/81/70/346158170.db2.gz YCIRDRACDKNKJQ-HIFRSBDPSA-N 1 0 273.336 1.763 40 30 CDEBRO N#Cc1ccc(C[NH2+]CCc2cccc(C(N)=O)c2)cc1 ZINC000078553619 283145283 /nfs/dbraw/zinc/14/52/83/283145283.db2.gz RBXSFCWSZOOAHR-UHFFFAOYSA-N 1 0 279.343 1.989 40 30 CDEBRO CC(=O)c1ccc(NC(=O)[C@@H](C)[N+]2(C)CCOCC2)cc1 ZINC000003123552 358512734 /nfs/dbraw/zinc/51/27/34/358512734.db2.gz XKPGXAOVPSSNCW-GFCCVEGCSA-O 1 0 291.371 1.693 40 30 CDEBRO C[C@H](CCNC(=[NH2+])N1CCOCC1)c1ccccc1 ZINC000225547601 375163319 /nfs/dbraw/zinc/16/33/19/375163319.db2.gz ZXOUQTFXCKBNCU-CYBMUJFWSA-N 1 0 261.369 1.827 40 30 CDEBRO C=CCOc1ccc(C[NH2+]C[C@@H](C)O)cc1OC ZINC000006587268 170216471 /nfs/dbraw/zinc/21/64/71/170216471.db2.gz DTXGHMSJOVGTLQ-LLVKDONJSA-N 1 0 251.326 1.730 40 30 CDEBRO CCN(C[C@@H](C)C#N)C(=O)CN1C[C@@H](C)S[C@@H](C)C1 ZINC000072769348 260164644 /nfs/dbraw/zinc/16/46/44/260164644.db2.gz GRMAFBHVVQTBEE-RWMBFGLXSA-N 1 0 283.441 1.820 40 30 CDEBRO CC#C[C@](O)(C(=O)O[C@H]1C[NH+]2CCC1CC2)C(C)C ZINC000001641751 277928157 /nfs/dbraw/zinc/92/81/57/277928157.db2.gz PIQGPSJRLJWWML-DZGCQCFKSA-N 1 0 265.353 1.034 40 30 CDEBRO [NH2+]=C(NCc1cccc(-c2ccccn2)c1)N1CCOCC1 ZINC000160789063 342378487 /nfs/dbraw/zinc/37/84/87/342378487.db2.gz YKHHFKFAPUAEDY-UHFFFAOYSA-N 1 0 296.374 1.896 40 30 CDEBRO CC(=O)C1=C(C)NC(=[NH2+])N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000408732085 356136784 /nfs/dbraw/zinc/13/67/84/356136784.db2.gz RQPLPZNJPYPZSI-LBPRGKRZSA-N 1 0 274.280 1.626 40 30 CDEBRO CC(C)[C@@H](C#N)N1CCN(C(=O)CCCC[NH+](C)C)CC1 ZINC000074251245 361249363 /nfs/dbraw/zinc/24/93/63/361249363.db2.gz FIKMSPDZLAHMPB-OAHLLOKOSA-N 1 0 294.443 1.411 40 30 CDEBRO C#CC[C@H](C)NC(=O)N(C)CCC[NH+]1CCCC1 ZINC000225581626 375165825 /nfs/dbraw/zinc/16/58/25/375165825.db2.gz NTAPXLLOWJQPTI-ZDUSSCGKSA-N 1 0 251.374 1.526 40 30 CDEBRO C=C(Br)C[NH2+]C1CCC(NC(C)=O)CC1 ZINC000132881083 375623114 /nfs/dbraw/zinc/62/31/14/375623114.db2.gz TYOVVCTYRUAEBW-UHFFFAOYSA-N 1 0 275.190 1.932 40 30 CDEBRO CC[C@@H]1CN([C@H](C(N)=O)c2ccc(C#N)cc2)CCS1 ZINC000072862982 390914842 /nfs/dbraw/zinc/91/48/42/390914842.db2.gz IGQHUUNQJBYUPB-KGLIPLIRSA-N 1 0 289.404 1.912 40 30 CDEBRO C=CC[N@H+]1CCCN(C(=O)c2cn(CC)nc2C)CC1 ZINC000072252450 176350231 /nfs/dbraw/zinc/35/02/31/176350231.db2.gz MVQSFKUNMGIZEZ-UHFFFAOYSA-N 1 0 276.384 1.545 40 30 CDEBRO C=CCn1cc(CN2CC[NH+](CCOC)CC2)c(C)n1 ZINC000019552311 364078101 /nfs/dbraw/zinc/07/81/01/364078101.db2.gz NNCBKJHGQWQKFH-UHFFFAOYSA-N 1 0 278.400 1.142 40 30 CDEBRO CC[C@H](CO)[NH+]1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000075961623 366938363 /nfs/dbraw/zinc/93/83/63/366938363.db2.gz KWFIZXSYMUBNJX-MRXNPFEDSA-N 1 0 273.380 1.447 40 30 CDEBRO C=CCNC(=O)NCC1(C[NH+]2CCOCC2)CCCCC1 ZINC000081531455 390946624 /nfs/dbraw/zinc/94/66/24/390946624.db2.gz JKTGPHJTLNWXSR-UHFFFAOYSA-N 1 0 295.427 1.754 40 30 CDEBRO C#CCC(C)(C)OC[C@H](O)C[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000028295242 391728904 /nfs/dbraw/zinc/72/89/04/391728904.db2.gz ULYFPOYSVRWWBS-MGPQQGTHSA-N 1 0 269.385 1.275 40 30 CDEBRO C[NH+]1CCC(=NNS(=O)(=O)c2ccccc2)CC1 ZINC000059415593 392016187 /nfs/dbraw/zinc/01/61/87/392016187.db2.gz JVMLKIDKQLTONG-UHFFFAOYSA-N 1 0 267.354 1.047 40 30 CDEBRO NC(=[NH2+])NCc1ccc(F)c(I)c1 ZINC000006091868 170175356 /nfs/dbraw/zinc/17/53/56/170175356.db2.gz IKWJWCZWJVPPIC-UHFFFAOYSA-N 1 0 293.083 1.204 40 30 CDEBRO Cc1nnccc1NC(=O)N1CC[NH+](CC2CC2)CC1 ZINC000330166174 228053975 /nfs/dbraw/zinc/05/39/75/228053975.db2.gz XRZHZLHMSXTHRX-UHFFFAOYSA-N 1 0 275.356 1.358 40 30 CDEBRO C=CC[N@@H+]1C[C@@H]2COC[C@@H](C(=O)Nc3cccnc3)[C@@H]2C1 ZINC000096064481 185084706 /nfs/dbraw/zinc/08/47/06/185084706.db2.gz BEJJNYJTZNWXGY-BPLDGKMQSA-N 1 0 287.363 1.401 40 30 CDEBRO CN1C[C@@]2(CC1=O)COCC[N@H+](Cc1ccc(C#N)cc1)C2 ZINC000585103319 342212718 /nfs/dbraw/zinc/21/27/18/342212718.db2.gz BFPDBCBJUUVMQP-QGZVFWFLSA-N 1 0 299.374 1.239 40 30 CDEBRO COc1ccc(C(=O)C[N+]2(C)CCOCC2)cc1 ZINC000001667115 363031755 /nfs/dbraw/zinc/03/17/55/363031755.db2.gz SSZUPJSZGBJPDR-UHFFFAOYSA-N 1 0 250.318 1.355 40 30 CDEBRO CCOC(=O)C(=NNC(N)=[NH2+])c1c(C)[nH]c2ccccc21 ZINC000017327657 356458719 /nfs/dbraw/zinc/45/87/19/356458719.db2.gz QUIHLXUZDLNVSV-PDGQHHTCSA-N 1 0 287.323 1.227 40 30 CDEBRO C#CCC(C)(C)OC[C@H](O)C[N@H+]1CCC[C@@H](C)C1 ZINC000028295239 375239128 /nfs/dbraw/zinc/23/91/28/375239128.db2.gz OXEJFWJPBRYXHA-ZIAGYGMSSA-N 1 0 253.386 1.898 40 30 CDEBRO CC(=O)/C(=C/c1ccc(O)cc1)C(=O)CC[NH+](C)C ZINC000001580575 390139345 /nfs/dbraw/zinc/13/93/45/390139345.db2.gz ZAXFQXZOYGIPHU-UVTDQMKNSA-N 1 0 261.321 1.885 40 30 CDEBRO [NH2+]=C(Nc1ncccn1)N1CCc2ccccc2C1 ZINC000020799869 390233139 /nfs/dbraw/zinc/23/31/39/390233139.db2.gz FIYOFIMDOADPPL-UHFFFAOYSA-N 1 0 253.309 1.481 40 30 CDEBRO Cc1cc(N2CC[NH+](C(C)C)CC2)ncc1/C=N/O ZINC000072223696 390623902 /nfs/dbraw/zinc/62/39/02/390623902.db2.gz YKESGJILTHPWIU-MHWRWJLKSA-N 1 0 262.357 1.729 40 30 CDEBRO CCCNC(=[NH+]CC)N1CCN(C(=O)OCC)CC1 ZINC000073161793 390910506 /nfs/dbraw/zinc/91/05/06/390910506.db2.gz WFMGGMCWYXZRJN-UHFFFAOYSA-N 1 0 270.377 1.136 40 30 CDEBRO C=CCOc1ccc(CNCC[NH2+]CCO)cc1OCC ZINC000022075901 171352329 /nfs/dbraw/zinc/35/23/29/171352329.db2.gz YLTCQLLRCJODNM-UHFFFAOYSA-N 1 0 294.395 1.322 40 30 CDEBRO C=CCNC(=S)Nc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000055031943 518951357 /nfs/dbraw/zinc/95/13/57/518951357.db2.gz AGEIOVJNSCYVBW-UHFFFAOYSA-N 1 0 291.424 1.306 40 30 CDEBRO CC(C)(C)C1=CC[N@H+](CCNC(=O)c2cn[nH]n2)CC1 ZINC000329105885 527621579 /nfs/dbraw/zinc/62/15/79/527621579.db2.gz OOKOHKFFOOQDCM-UHFFFAOYSA-N 1 0 277.372 1.788 40 30 CDEBRO O=C(Cc1ccc(F)cc1)NCC#CC[NH+]1CCCC1 ZINC000075164628 367956538 /nfs/dbraw/zinc/95/65/38/367956538.db2.gz BBQWJFBYLUMGKX-UHFFFAOYSA-N 1 0 274.339 1.584 40 30 CDEBRO C[C@@H](NC(=O)N1CC[NH+](C2CCC2)CC1)c1cn[nH]c1 ZINC000328827806 375977031 /nfs/dbraw/zinc/97/70/31/375977031.db2.gz SQQRZHCIACAEJB-LLVKDONJSA-N 1 0 277.372 1.555 40 30 CDEBRO C[C@H](C#N)CNC(=O)N(C)CCC[NH+]1CCCC1 ZINC000225583728 130812713 /nfs/dbraw/zinc/81/27/13/130812713.db2.gz UQZBJGNESRYRHL-GFCCVEGCSA-N 1 0 252.362 1.273 40 30 CDEBRO C=CCN1CC2(CC[NH+](Cc3ccoc3)CC2)OCC1=O ZINC000096062136 185082964 /nfs/dbraw/zinc/08/29/64/185082964.db2.gz NKJKQFGGNZJMMZ-UHFFFAOYSA-N 1 0 290.363 1.659 40 30 CDEBRO C[C@@H]1CCC[C@H](OCC(=O)NC2(C#N)CC[NH+](C)CC2)C1 ZINC000079034497 363364735 /nfs/dbraw/zinc/36/47/35/363364735.db2.gz AGWHEIKWZFLFCQ-KGLIPLIRSA-N 1 0 293.411 1.686 40 30 CDEBRO Cc1cc(C)nc(NC(=[NH2+])N2CCSCC2)n1 ZINC000040175455 356985430 /nfs/dbraw/zinc/98/54/30/356985430.db2.gz MUIHGIGGTKMLPE-UHFFFAOYSA-N 1 0 251.359 1.088 40 30 CDEBRO COc1cccc(CCNC(=[NH2+])Nc2nc(C)cc(C)n2)c1 ZINC000057530851 357359163 /nfs/dbraw/zinc/35/91/63/357359163.db2.gz XUERZQJULULTBS-UHFFFAOYSA-N 1 0 299.378 1.881 40 30 CDEBRO O=C1CCCN1CC#CC[N@H+]1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 ZINC000001639501 361467478 /nfs/dbraw/zinc/46/74/78/361467478.db2.gz JSIGXBPLLLEIPY-GEEKYZPCSA-N 1 0 272.392 1.590 40 30 CDEBRO Cc1ccc(S(=O)(=O)NCC#CC[NH+]2CCCC2)s1 ZINC000075164712 176670402 /nfs/dbraw/zinc/67/04/02/176670402.db2.gz RMIIFZSCOIABPK-UHFFFAOYSA-N 1 0 298.433 1.434 40 30 CDEBRO C=CC[N+]12COC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)OC2 ZINC000000497806 275434855 /nfs/dbraw/zinc/43/48/55/275434855.db2.gz HSVKZHCWWVPPMF-CNYCQXTOSA-N 1 0 277.300 1.983 40 30 CDEBRO CC[N+](CC)=C1S[C@H]2CS(=O)(=O)C[C@@]2(C)S1 ZINC000005469218 281354322 /nfs/dbraw/zinc/35/43/22/281354322.db2.gz ITVURUJOXQPFSE-WCBMZHEXSA-N 1 0 280.460 1.430 40 30 CDEBRO Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H]([NH3+])CC2)cc1 ZINC000100235695 301698518 /nfs/dbraw/zinc/69/85/18/301698518.db2.gz SVBNDZKQJQNMOE-TXEJJXNPSA-N 1 0 269.366 1.970 40 30 CDEBRO N#CCC[C@@H](C#N)CN1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@@H]2C1 ZINC000195530809 303154353 /nfs/dbraw/zinc/15/43/53/303154353.db2.gz JGQSPSCSSXDSNY-ZJIFWQFVSA-N 1 0 272.396 1.846 40 30 CDEBRO C[C@H]1CCC[C@H](OCC(=O)NC2(C#N)CC[NH+](C)CC2)C1 ZINC000079034501 363389821 /nfs/dbraw/zinc/38/98/21/363389821.db2.gz AGWHEIKWZFLFCQ-KBPBESRZSA-N 1 0 293.411 1.686 40 30 CDEBRO COc1ccc([C@@](C#N)(CC[NH+](C)C)CN(C)C)cc1 ZINC000001675356 355946444 /nfs/dbraw/zinc/94/64/44/355946444.db2.gz BPLSAGGTLCJGCS-MRXNPFEDSA-N 1 0 275.396 1.970 40 30 CDEBRO C[NH+]1CCC(=Nn2cnc3ccccc3c2=O)CC1 ZINC000006792194 356082988 /nfs/dbraw/zinc/08/29/88/356082988.db2.gz MYNXZPWFWHJSCY-UHFFFAOYSA-N 1 0 256.309 1.326 40 30 CDEBRO C#CC(C)(C)OC[C@@H](O)C[NH+]1CCC(C(=O)OCC)CC1 ZINC000096305976 391773746 /nfs/dbraw/zinc/77/37/46/391773746.db2.gz JHADRHCNTUDHJO-AWEZNQCLSA-N 1 0 297.395 1.051 40 30 CDEBRO CCOC(=O)[C@H](C(=O)Nc1ccccc1)[S+](C)C ZINC000006206507 170182705 /nfs/dbraw/zinc/18/27/05/170182705.db2.gz MMMRSLWVCJDEDL-NSHDSACASA-O 1 0 268.358 1.435 40 30 CDEBRO Cc1ccc(NC(=O)C[n+]2cccc(C(N)=O)c2)cc1 ZINC000007739358 170299869 /nfs/dbraw/zinc/29/98/69/170299869.db2.gz BISHVWMMVVVPBT-UHFFFAOYSA-O 1 0 270.312 1.020 40 30 CDEBRO C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@@H+]2Cc1cccnc1 ZINC000096056518 185077606 /nfs/dbraw/zinc/07/76/06/185077606.db2.gz QREWABBNPKZOLG-HUUCEWRRSA-N 1 0 271.364 1.833 40 30 CDEBRO COc1ccc(C[n+]2ccccc2C#N)cc1OC ZINC000001578099 369354440 /nfs/dbraw/zinc/35/44/40/369354440.db2.gz NIAKWUUMLXAUDO-UHFFFAOYSA-N 1 0 255.297 1.911 40 30 CDEBRO CC(=O)/C(=C/c1ccc([N+](=O)[O-])o1)C(=O)CC[NH+](C)C ZINC000001586086 390139962 /nfs/dbraw/zinc/13/99/62/390139962.db2.gz KWVPPOCNSGWGCC-FLIBITNWSA-N 1 0 280.280 1.681 40 30 CDEBRO CN(C)c1ccc(NC(=O)C[n+]2ccccc2)cc1 ZINC000004859003 170032354 /nfs/dbraw/zinc/03/23/54/170032354.db2.gz OOTHMAHFIQZXKX-UHFFFAOYSA-O 1 0 256.329 1.679 40 30 CDEBRO CC(C)N(C(=O)C[n+]1cccc(C(N)=O)c1)c1ccccc1 ZINC000005643842 170123788 /nfs/dbraw/zinc/12/37/88/170123788.db2.gz BSWYCCBYQCYALL-UHFFFAOYSA-O 1 0 298.366 1.515 40 30 CDEBRO N#Cc1ccc(CN2CC[NH+](CCCO)CC2)cc1 ZINC000049971043 344975334 /nfs/dbraw/zinc/97/53/34/344975334.db2.gz GJEBCNPCFAOTON-UHFFFAOYSA-N 1 0 259.353 1.058 40 30 CDEBRO CN(C)C(=[NH+]CCOc1ccc(F)cc1F)N(C)C ZINC000225451158 374427601 /nfs/dbraw/zinc/42/76/01/374427601.db2.gz DWUNAPCMOXFONL-UHFFFAOYSA-N 1 0 271.311 1.823 40 30 CDEBRO N#Cc1ccc(OC(=O)c2ccc(NC(N)=[NH2+])cc2)cc1 ZINC000006535251 170211311 /nfs/dbraw/zinc/21/13/11/170211311.db2.gz GXFBSLKCSCKIAZ-UHFFFAOYSA-N 1 0 280.287 1.682 40 30 in-vitro CDEBRO C=CCN1CC2(CC[NH+](CC3CC3)CC2)OCC1=O ZINC000096062150 276894048 /nfs/dbraw/zinc/89/40/48/276894048.db2.gz MKTIPWMWGMAUTK-UHFFFAOYSA-N 1 0 264.369 1.276 40 30 CDEBRO COc1ccccc1OC[C@H](C)CNC(=[NH2+])N(C)C ZINC000160763972 361822323 /nfs/dbraw/zinc/82/23/23/361822323.db2.gz MLZAXIKISVVWCD-LLVKDONJSA-N 1 0 265.357 1.586 40 30 CDEBRO N#Cc1ccc(Nc2nccc([C@H]3CCC[NH2+]3)n2)cn1 ZINC000585289308 342258776 /nfs/dbraw/zinc/25/87/76/342258776.db2.gz HWCWACGWGCAESZ-GFCCVEGCSA-N 1 0 266.308 1.911 40 30 CDEBRO C[NH+](C)[C@H]1CS(=O)(=O)OC2=C1CCc1sccc12 ZINC000031772022 282272504 /nfs/dbraw/zinc/27/25/04/282272504.db2.gz LGKROVPAKMOXGW-JTQLQIEISA-N 1 0 285.390 1.696 40 30 CDEBRO CC(C)[C@H](C#N)N1CCN(C(=O)CCCC[NH+](C)C)CC1 ZINC000074251247 361250033 /nfs/dbraw/zinc/25/00/33/361250033.db2.gz FIKMSPDZLAHMPB-HNNXBMFYSA-N 1 0 294.443 1.411 40 30 CDEBRO O=C(NCC#CC[NH+]1CCCCCC1)c1ccco1 ZINC000075164815 367957654 /nfs/dbraw/zinc/95/76/54/367957654.db2.gz ISBBTWSALRKKLM-UHFFFAOYSA-N 1 0 260.337 1.889 40 30 CDEBRO C=CCNC(=O)C[N@@H+]1CCC[C@@H]1COc1ccccc1 ZINC000079090873 374768050 /nfs/dbraw/zinc/76/80/50/374768050.db2.gz USEANUHKUWRYJR-CQSZACIVSA-N 1 0 274.364 1.832 40 30 CDEBRO C=CC[N@@H+]1CCOC[C@]2(CN(Cc3ccoc3)CCO2)C1 ZINC000096229400 390984110 /nfs/dbraw/zinc/98/41/10/390984110.db2.gz DASXBVMEAHOVSI-MRXNPFEDSA-N 1 0 292.379 1.369 40 30 CDEBRO CCN(CC)c1ccc([N+](=O)[O-])cc1C=NNC(N)=[NH2+] ZINC000006078526 170174138 /nfs/dbraw/zinc/17/41/38/170174138.db2.gz AFZJGZPDEKDJIL-OVCLIPMQSA-N 1 0 278.316 1.048 40 30 CDEBRO Cc1ocnc1CNC(=O)N(C)[C@@H]1CC[N@@H+](C)C[C@@H]1C ZINC000329387080 227485343 /nfs/dbraw/zinc/48/53/43/227485343.db2.gz QAOUKPKTNQHFDU-GXFFZTMASA-N 1 0 280.372 1.669 40 30 CDEBRO CCN(C[C@H](C)C#N)C(=O)CN1C[C@@H](C)S[C@@H](C)C1 ZINC000072769352 260164306 /nfs/dbraw/zinc/16/43/06/260164306.db2.gz GRMAFBHVVQTBEE-UPJWGTAASA-N 1 0 283.441 1.820 40 30 CDEBRO CCc1occc1C(=O)NC[C@H]1CCCC[N@@H+]1CCO ZINC000331297648 264198771 /nfs/dbraw/zinc/19/87/71/264198771.db2.gz DAVUNWVPEQJBGD-GFCCVEGCSA-N 1 0 280.368 1.993 40 30 CDEBRO C=CCN1CCC2(CC[NH+](CC3CCOCC3)CC2)C1=O ZINC000096046834 185073216 /nfs/dbraw/zinc/07/32/16/185073216.db2.gz WJBLGFXHYDRXEP-UHFFFAOYSA-N 1 0 292.423 1.914 40 30 CDEBRO COc1cc(C=NNC2=[NH+]CCCCN2)ccc1O ZINC000104313182 358955325 /nfs/dbraw/zinc/95/53/25/358955325.db2.gz GYWYHFPACAIJKP-SXGWCWSVSA-N 1 0 262.313 1.064 40 30 CDEBRO [NH2+]=C(NCCOC[C@H]1CCCO1)N1CCCCCC1 ZINC000225476219 374482663 /nfs/dbraw/zinc/48/26/63/374482663.db2.gz DRHMKHNWZBPSNU-CYBMUJFWSA-N 1 0 269.389 1.373 40 30 CDEBRO C=CC[N@@H+]1CCO[C@@H]2CN(Cc3ccccn3)CC[C@@H]2C1 ZINC000096249627 390984242 /nfs/dbraw/zinc/98/42/42/390984242.db2.gz SKHXVTZQUKBSAD-NVXWUHKLSA-N 1 0 287.407 1.790 40 30 CDEBRO NC(=[NH2+])NN=C(c1ccc(Br)cc1)C1CC1 ZINC000006535093 170211404 /nfs/dbraw/zinc/21/14/04/170211404.db2.gz DACJIJPUTKUVDP-XNTDXEJSSA-N 1 0 281.157 1.837 40 30 CDEBRO CC[N+](CC)=C1SC2=CS(=O)(=O)C[C@H]2S1 ZINC000012175761 276681112 /nfs/dbraw/zinc/68/11/12/276681112.db2.gz NKZNPRCZLOGQQW-MRVPVSSYSA-N 1 0 264.417 1.513 40 30 CDEBRO C=C(C)CNC(=O)N1CCN(c2cc(OC)cc[nH+]2)CC1 ZINC000156524610 136386201 /nfs/dbraw/zinc/38/62/01/136386201.db2.gz HUBCSMMXQIGQMO-UHFFFAOYSA-N 1 0 290.367 1.498 40 30 CDEBRO COC(=O)C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000014920687 358768173 /nfs/dbraw/zinc/76/81/73/358768173.db2.gz GECUOWGIJQXKSY-UHFFFAOYSA-N 1 0 258.321 1.943 40 30 CDEBRO C#C[C@@]1(O)CCCC[C@H]1[NH2+]CCc1ccc(O)cc1 ZINC000226097698 360661451 /nfs/dbraw/zinc/66/14/51/360661451.db2.gz HJVMUTVVCWFASS-HZPDHXFCSA-N 1 0 259.349 1.831 40 30 CDEBRO N#Cc1cccc(N2CCOC[C@@]3(CCC[NH2+]C3)C2)c1 ZINC000096228995 375063765 /nfs/dbraw/zinc/06/37/65/375063765.db2.gz KMXVBIIFNKCRQA-MRXNPFEDSA-N 1 0 271.364 1.765 40 30 CDEBRO C#CCOC[C@H](O)C[NH+]1C(C)(C)CC(O)CC1(C)C ZINC000096305985 391773672 /nfs/dbraw/zinc/77/36/72/391773672.db2.gz XANXPFYUGLPHEJ-CYBMUJFWSA-N 1 0 269.385 1.011 40 30 CDEBRO O[C@@H](CO/N=C(\Cl)c1cccnc1)C[NH+]1CCCCC1 ZINC000006093425 527657143 /nfs/dbraw/zinc/65/71/43/527657143.db2.gz NMOVJBAGBXIKCG-CLBVAXQTSA-N 1 0 297.786 1.845 40 30 investigational CDEBRO C=CCO[C@H]1C[C@@H]2CN(Cc3ccoc3)CC[N@@H+]2C1 ZINC000096054965 185076537 /nfs/dbraw/zinc/07/65/37/185076537.db2.gz PEWSDNBMXABREM-CABCVRRESA-N 1 0 262.353 1.741 40 30 CDEBRO C[C@H]1CCCN(C(=[NH2+])NC[C@@H]2CN3CCCC[C@@H]3CO2)C1 ZINC000090064964 358459591 /nfs/dbraw/zinc/45/95/91/358459591.db2.gz CTDSHXSVVDPQQG-RRFJBIMHSA-N 1 0 294.443 1.286 40 30 CDEBRO CC#C[C@](O)(C(=O)OC1CC[NH+](C)CC1)[C@@H](C)CC ZINC000001664558 355944851 /nfs/dbraw/zinc/94/48/51/355944851.db2.gz RCNMKPMLOOLTGJ-SWLSCSKDSA-N 1 0 267.369 1.424 40 30 CDEBRO CCOc1ccc(C=NNC(N)=[NH2+])cc1OCC ZINC000031613748 359642596 /nfs/dbraw/zinc/64/25/96/359642596.db2.gz ZBAOBICPJQGYLN-NVNXTCNLSA-N 1 0 250.302 1.301 40 30 CDEBRO C[N@@H+]1CC[C@]2(C1)COCCN(Cc1cccc(C#N)c1)C2 ZINC000096201917 375062217 /nfs/dbraw/zinc/06/22/17/375062217.db2.gz GUPRGULFAOASTP-QGZVFWFLSA-N 1 0 285.391 1.712 40 30 CDEBRO CCN(Cc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000058339219 375734152 /nfs/dbraw/zinc/73/41/52/375734152.db2.gz YRVBYZIFBFGLCC-AWEZNQCLSA-N 1 0 278.377 1.567 40 30 CDEBRO C=CC[N@@H+]1CC[C@H]2O[C@@H](C(=O)NC3CCCC3)CC[C@H]21 ZINC000096187263 378370477 /nfs/dbraw/zinc/37/04/77/378370477.db2.gz AHSSQDXIESFQMF-RBSFLKMASA-N 1 0 278.396 1.853 40 30 CDEBRO C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@@H+]2CC1CCOCC1 ZINC000096055626 391765638 /nfs/dbraw/zinc/76/56/38/391765638.db2.gz LOJNMSIAKZJXFW-UONOGXRCSA-N 1 0 264.369 1.274 40 30 CDEBRO CC(=O)Nc1nc(C)c(CCC#N)c(SC(N)=[NH2+])n1 ZINC000004934700 170042360 /nfs/dbraw/zinc/04/23/60/170042360.db2.gz MULPGLGDMQKIFP-UHFFFAOYSA-N 1 0 278.341 1.185 40 30 CDEBRO C=CCO[C@@H]1C[C@H]2CN(Cc3nccs3)CC[N@@H+]2C1 ZINC000096054974 185076207 /nfs/dbraw/zinc/07/62/07/185076207.db2.gz PXTUZUPJWZYRDH-QWHCGFSZSA-N 1 0 279.409 1.604 40 30 CDEBRO C=CCO[C@H]1C[C@H]2CN(Cc3ccco3)CC[N@@H+]2C1 ZINC000096054959 185076513 /nfs/dbraw/zinc/07/65/13/185076513.db2.gz IJHRGMSNRSJXGD-ZFWWWQNUSA-N 1 0 262.353 1.741 40 30 CDEBRO C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2CC[NH+](CC)CC ZINC000096065766 185084477 /nfs/dbraw/zinc/08/44/77/185084477.db2.gz FLQSBJPHNJHMMM-ARFHVFGLSA-N 1 0 282.428 1.763 40 30 CDEBRO Nc1cc(N)[nH+]c(S[C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)n1 ZINC000005338008 283658244 /nfs/dbraw/zinc/65/82/44/283658244.db2.gz ZLASKWGKWNXUTG-DURQKXRMSA-N 1 0 265.342 1.362 40 30 CDEBRO C[N@H+](Cc1ccc(F)c(C#N)c1)[C@@]1(CO)CCOC1 ZINC000330882075 203348677 /nfs/dbraw/zinc/34/86/77/203348677.db2.gz AKBQOPJCHSSHIF-CQSZACIVSA-N 1 0 264.300 1.281 40 30 CDEBRO C=CC[NH2+]C[C@@H](O)COCCOc1ccc(F)cc1 ZINC000041690358 184553280 /nfs/dbraw/zinc/55/32/80/184553280.db2.gz DXYIJHNAYITEFQ-CYBMUJFWSA-N 1 0 269.316 1.358 40 30 CDEBRO O=C1c2ccccc2C(=O)N1CC#CC[NH+]1CCCCC1 ZINC000075172916 285020048 /nfs/dbraw/zinc/02/00/48/285020048.db2.gz SZUNHWJFLSHRDA-UHFFFAOYSA-N 1 0 282.343 1.772 40 30 CDEBRO Cc1ccc(S(=O)(=O)NN=C2CC[NH+](C)CC2)cc1 ZINC000056688453 391052017 /nfs/dbraw/zinc/05/20/17/391052017.db2.gz ABFNZTYGDDMDCK-UHFFFAOYSA-N 1 0 281.381 1.355 40 30 CDEBRO C#CCC(C)(C)OC[C@H](O)C[N@H+]1CCC[C@H](C)C1 ZINC000028295241 391956229 /nfs/dbraw/zinc/95/62/29/391956229.db2.gz OXEJFWJPBRYXHA-UONOGXRCSA-N 1 0 253.386 1.898 40 30 CDEBRO NC(=[NH2+])NN=C(c1ccccc1)c1ccccc1N ZINC000005933993 170157883 /nfs/dbraw/zinc/15/78/83/170157883.db2.gz RDWDJHJGPMFZPB-AQTBWJFISA-N 1 0 253.309 1.295 40 30 CDEBRO NC(=[NH2+])NN=C(c1ccccc1)[C@@H](O)c1ccccc1 ZINC000008622420 170343321 /nfs/dbraw/zinc/34/33/21/170343321.db2.gz WWAOFHSLGLQJRO-RAOBZKRQSA-N 1 0 268.320 1.607 40 30 CDEBRO CC(C)[N@H+](CC(=O)N[C@](C)(C#N)C1CC1)C1CCOCC1 ZINC000077323424 177252284 /nfs/dbraw/zinc/25/22/84/177252284.db2.gz CPGMWOKRUWXUIC-MRXNPFEDSA-N 1 0 293.411 1.684 40 30 CDEBRO CCOC(=O)C=C(N)[NH2+]Nc1ccc(C)cc1[N+](=O)[O-] ZINC000016682252 356444191 /nfs/dbraw/zinc/44/41/91/356444191.db2.gz HZPSPOXIJNYSBV-UHFFFAOYSA-N 1 0 280.284 1.541 40 30 CDEBRO C[NH+](C)[C@@H]1CS(=O)(=O)OC2=C1CCc1sccc12 ZINC000031772021 356769869 /nfs/dbraw/zinc/76/98/69/356769869.db2.gz LGKROVPAKMOXGW-SNVBAGLBSA-N 1 0 285.390 1.696 40 30 CDEBRO C#C[C@@](C)(CC)OC[C@@H](O)C[N@@H+]1CCC[C@H](C)C1 ZINC000035354136 390167121 /nfs/dbraw/zinc/16/71/21/390167121.db2.gz HHHCNLPFZRQVIP-KKUMJFAQSA-N 1 0 253.386 1.898 40 30 CDEBRO C#CC(C)(C)OC[C@H](O)C[NH+]1CCC(C(=O)OCC)CC1 ZINC000096305977 391774019 /nfs/dbraw/zinc/77/40/19/391774019.db2.gz JHADRHCNTUDHJO-CQSZACIVSA-N 1 0 297.395 1.051 40 30 CDEBRO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccco1 ZINC000008299982 391950278 /nfs/dbraw/zinc/95/02/78/391950278.db2.gz JWUROQDDJCRCGY-RWMBFGLXSA-N 1 0 260.337 1.906 40 30 biogenic,in-vitro CDEBRO NC(=[NH2+])NN=C(CC(=O)c1ccccc1)c1ccccc1 ZINC000005584404 170116324 /nfs/dbraw/zinc/11/63/24/170116324.db2.gz HGVQBLOLUXEAMW-RGEXLXHISA-N 1 0 280.331 1.937 40 30 CDEBRO c1cc(CCN=NC2=[NH+]CCCCN2)cc2c1OCO2 ZINC000006006951 170167930 /nfs/dbraw/zinc/16/79/30/170167930.db2.gz LVSQVPYQUPWBDG-IUXPMGMMSA-N 1 0 274.324 1.273 40 30 CDEBRO C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@@H+]2Cc1ccncc1 ZINC000096055622 185075861 /nfs/dbraw/zinc/07/58/61/185075861.db2.gz MTHNVOBEKJYQHO-UONOGXRCSA-N 1 0 257.337 1.443 40 30 CDEBRO CC(C)[C@@H]([NH3+])[C@H](O)COc1cccc2[nH]c(C#N)cc21 ZINC000223733993 346158205 /nfs/dbraw/zinc/15/82/05/346158205.db2.gz YCIRDRACDKNKJQ-UKRRQHHQSA-N 1 0 273.336 1.763 40 30 CDEBRO C#C[C@]1(O)CCCC[C@@H]1[NH2+]CCc1ccc(O)cc1 ZINC000226097689 360651234 /nfs/dbraw/zinc/65/12/34/360651234.db2.gz HJVMUTVVCWFASS-HOTGVXAUSA-N 1 0 259.349 1.831 40 30 CDEBRO [NH2+]=C(NCCOC[C@@H]1CCCO1)N1CCCCCC1 ZINC000225476176 374481886 /nfs/dbraw/zinc/48/18/86/374481886.db2.gz DRHMKHNWZBPSNU-ZDUSSCGKSA-N 1 0 269.389 1.373 40 30 CDEBRO C=CCNC(=O)c1cc([C@@H]2CCC[N@@H+](C)C2)ccn1 ZINC000257259196 190021292 /nfs/dbraw/zinc/02/12/92/190021292.db2.gz KXHDVZWIGIPYFS-CYBMUJFWSA-N 1 0 259.353 1.807 40 30 CDEBRO O=C(NCC#CCN1CCc2ccccc2C1)C1CCC1 ZINC000075165033 376928475 /nfs/dbraw/zinc/92/84/75/376928475.db2.gz HSERMRSKIMRYSH-UHFFFAOYSA-N 1 0 282.387 1.964 40 30 CDEBRO N#Cc1ccc(N2CCC[C@H]2C[NH+]2CCCCC2)nn1 ZINC000160451530 391047272 /nfs/dbraw/zinc/04/72/72/391047272.db2.gz KZGVRFPKBLMGEI-AWEZNQCLSA-N 1 0 271.368 1.803 40 30 CDEBRO CC(=O)N1CCc2cc(C(=O)C[n+]3ccccc3)ccc21 ZINC000005000297 170052617 /nfs/dbraw/zinc/05/26/17/170052617.db2.gz YHKZGRFXGVPYKR-UHFFFAOYSA-N 1 0 281.335 1.766 40 30 CDEBRO CN(C)c1ccc(/C=[NH+]/CCN2CCOCC2)cc1 ZINC000002684165 358499893 /nfs/dbraw/zinc/49/98/93/358499893.db2.gz ZGNYIUXHDJVHHB-DTQAZKPQSA-N 1 0 261.369 1.504 40 30 CDEBRO Cc1ccc(S(=O)(=O)OCC[N+](C)(C)C)cc1 ZINC000071618454 357838917 /nfs/dbraw/zinc/83/89/17/357838917.db2.gz DNOWXMGSAOINNY-UHFFFAOYSA-N 1 0 258.363 1.407 40 30 CDEBRO CCN1CC[NH+](C[C@H](C)CNc2cccnc2C#N)CC1 ZINC000290457092 366520807 /nfs/dbraw/zinc/52/08/07/366520807.db2.gz DXQWYOMRIDBFBP-CQSZACIVSA-N 1 0 287.411 1.639 40 30 CDEBRO CC#C[C@](O)(C(=O)OC1CC[NH+](C)CC1)C(C)C ZINC000001641755 361467614 /nfs/dbraw/zinc/46/76/14/361467614.db2.gz DKHYPPULAXLVIE-CQSZACIVSA-N 1 0 253.342 1.034 40 30 CDEBRO Cc1csc(C(=O)NCC#CC[NH+]2CCCC2)c1 ZINC000075164654 367956011 /nfs/dbraw/zinc/95/60/11/367956011.db2.gz ALASBRYCCCUDRE-UHFFFAOYSA-N 1 0 262.378 1.886 40 30 CDEBRO [NH3+]CC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103711470 374127748 /nfs/dbraw/zinc/12/77/48/374127748.db2.gz BSIKUKDNPZJHCO-UHFFFAOYSA-N 1 0 288.138 1.232 40 30 CDEBRO C[N@@H+]1CCc2nc(N)c(C#N)c(-c3cccnc3)c2C1 ZINC000021948311 390553651 /nfs/dbraw/zinc/55/36/51/390553651.db2.gz RDTRUAZIMNKEKT-UHFFFAOYSA-N 1 0 265.320 1.585 40 30 CDEBRO CCNC(=[NH2+])Nc1nc(C)c2cc(OC)ccc2n1 ZINC000059383120 392016924 /nfs/dbraw/zinc/01/69/24/392016924.db2.gz DZCBKBZXYQOWCX-UHFFFAOYSA-N 1 0 259.313 1.503 40 30 CDEBRO N#Cc1cccc(C[NH2+]CCc2cccc(C(N)=O)c2)c1 ZINC000078553627 177353780 /nfs/dbraw/zinc/35/37/80/177353780.db2.gz KGDBQFNHBSXMMZ-UHFFFAOYSA-N 1 0 279.343 1.989 40 30 CDEBRO CCN(C[C@H](C)C#N)C(=O)CN1C[C@@H](C)S[C@H](C)C1 ZINC000072769358 260164758 /nfs/dbraw/zinc/16/47/58/260164758.db2.gz GRMAFBHVVQTBEE-JHJVBQTASA-N 1 0 283.441 1.820 40 30 CDEBRO C[C@H]1CCC[C@@H](OCC(=O)NC2(C#N)CC[NH+](C)CC2)C1 ZINC000079034509 363398868 /nfs/dbraw/zinc/39/88/68/363398868.db2.gz AGWHEIKWZFLFCQ-UONOGXRCSA-N 1 0 293.411 1.686 40 30 CDEBRO Cn1ccnc1Cn1c(C#N)cc(N)c1N1CCCC1 ZINC000225864686 361420999 /nfs/dbraw/zinc/42/09/99/361420999.db2.gz XEHPKEBWKQGWAR-UHFFFAOYSA-N 1 0 270.340 1.324 40 30 CDEBRO C#C[C@H](NC(=O)NCC1CC[NH+](C2CC2)CC1)C(C)C ZINC000225594947 375169743 /nfs/dbraw/zinc/16/97/43/375169743.db2.gz XIRKEASJPOAXST-HNNXBMFYSA-N 1 0 277.412 1.818 40 30 CDEBRO C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@@H+]2Cc1ccccn1 ZINC000096186256 378370538 /nfs/dbraw/zinc/37/05/38/378370538.db2.gz AAKDXVZVOOETQH-HUUCEWRRSA-N 1 0 271.364 1.833 40 30 CDEBRO C=CCN1C(=O)CC[C@H]2[C@@H]1CC[N@H+]2Cc1cnn(C)c1 ZINC000096186251 378370696 /nfs/dbraw/zinc/37/06/96/378370696.db2.gz MZDUWQBLENPAAU-KBPBESRZSA-N 1 0 274.368 1.171 40 30 CDEBRO CC[N+](CC)(CC(=O)NC)Cc1ccc([N+](=O)[O-])cc1 ZINC000001758943 169755797 /nfs/dbraw/zinc/75/57/97/169755797.db2.gz NMHZEUADQAWWLQ-UHFFFAOYSA-O 1 0 280.348 1.697 40 30 CDEBRO COc1ccc(C(=O)/C=C/[n+]2ccc(N)cc2)cc1 ZINC000005513527 170106531 /nfs/dbraw/zinc/10/65/31/170106531.db2.gz ALDZSLDKELBOAA-DHZHZOJOSA-O 1 0 255.297 1.919 40 30 CDEBRO CC[N+](CC)=C1S[C@@H]2CS(=O)(=O)C[C@]2(C)S1 ZINC000002209405 281354277 /nfs/dbraw/zinc/35/42/77/281354277.db2.gz ITVURUJOXQPFSE-SCZZXKLOSA-N 1 0 280.460 1.430 40 30 CDEBRO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1cc(C)on1 ZINC000096063945 185083645 /nfs/dbraw/zinc/08/36/45/185083645.db2.gz BRZDLCVJHMWXRD-QWHCGFSZSA-N 1 0 261.325 1.458 40 30 CDEBRO N#CCC(=O)N1CCC[C@@]2(CCC[N@@H+]2Cc2ccncc2)C1 ZINC000096071496 185086202 /nfs/dbraw/zinc/08/62/02/185086202.db2.gz UZDKBTGSUSWTLW-QGZVFWFLSA-N 1 0 298.390 1.952 40 30 CDEBRO N=C(Nc1ccc(N)cc1)C(=[NH2+])Nc1ccc(N)cc1 ZINC000001716322 283263501 /nfs/dbraw/zinc/26/35/01/283263501.db2.gz INGGFJSDOBBHRR-UHFFFAOYSA-N 1 0 268.324 1.929 40 30 CDEBRO CNC(NCc1ccc(Br)s1)=[NH+]C ZINC000058246691 375703136 /nfs/dbraw/zinc/70/31/36/375703136.db2.gz PDVXQZVHVOVOGX-UHFFFAOYSA-N 1 0 262.176 1.805 40 30 CDEBRO C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1cccnc1 ZINC000096184338 378371302 /nfs/dbraw/zinc/37/13/02/378371302.db2.gz KYXZMEVKQYWFBU-UONOGXRCSA-N 1 0 257.337 1.556 40 30 CDEBRO C=CCOC(=O)c1cc(N)ccc1N1CC[NH+](CC)CC1 ZINC000226278185 393191588 /nfs/dbraw/zinc/19/15/88/393191588.db2.gz WZAQUFTZEOUIOA-UHFFFAOYSA-N 1 0 289.379 1.754 40 30 CDEBRO Cc1nc2ccccc2c(=O)n1N=C1CC[NH+](C)CC1 ZINC000032124742 274850317 /nfs/dbraw/zinc/85/03/17/274850317.db2.gz UOSZKCBTAZEPFW-UHFFFAOYSA-N 1 0 270.336 1.635 40 30 CDEBRO C[C@H]([NH2+][C@H]1CC(C)(C)OC1(C)C)C(=O)N(C)CCC#N ZINC000132647074 329528149 /nfs/dbraw/zinc/52/81/49/329528149.db2.gz ZMMMQSWIWSVSFZ-RYUDHWBXSA-N 1 0 281.400 1.683 40 30 CDEBRO N#Cc1c(N)cc(N)[nH+]c1N1CCN(c2ccccc2)CC1 ZINC000044018793 344577653 /nfs/dbraw/zinc/57/76/53/344577653.db2.gz TZPSLKXEXJPVSB-UHFFFAOYSA-N 1 0 294.362 1.444 40 30 CDEBRO C[N@@H+]1CCOCC12CCN(c1ccc(C#N)cc1)CC2 ZINC000096226153 393171659 /nfs/dbraw/zinc/17/16/59/393171659.db2.gz WOHQCMABHPUXMD-UHFFFAOYSA-N 1 0 271.364 1.859 40 30 CDEBRO Cn1c(-c2ccc(C=NNC(=N)N)cc2)c[n+]2ccccc12 ZINC000031430561 171637881 /nfs/dbraw/zinc/63/78/81/171637881.db2.gz ULNMCQRZYXLRSD-GRSHGNNSSA-N 1 0 293.354 1.038 40 30 CDEBRO CCc1ccc(CNC(=[NH2+])N2CCOCC2)s1 ZINC000225547245 529617968 /nfs/dbraw/zinc/61/79/68/529617968.db2.gz SBPJFPWXLDCQPQ-UHFFFAOYSA-N 1 0 253.371 1.457 40 30 CDEBRO CC[C@H]1CN([C@H](C(N)=O)c2ccc(C#N)cc2)CCS1 ZINC000072862985 358738528 /nfs/dbraw/zinc/73/85/28/358738528.db2.gz IGQHUUNQJBYUPB-KBPBESRZSA-N 1 0 289.404 1.912 40 30 CDEBRO C=CC[NH2+][C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000004615298 360778632 /nfs/dbraw/zinc/77/86/32/360778632.db2.gz IJMKGRQZNKMXQN-NSHDSACASA-N 1 0 275.264 1.002 40 30 CDEBRO C[C@@H]1CCCN(c2c(N)cc(C#N)n2Cc2nccn2C)C1 ZINC000225865934 375220811 /nfs/dbraw/zinc/22/08/11/375220811.db2.gz WALUXSDKIUCCTD-GFCCVEGCSA-N 1 0 298.394 1.960 40 30 CDEBRO C=CC[N@@H+]1CCC2(CN(C(=O)c3ccncc3)C2)C1 ZINC000096202495 391771978 /nfs/dbraw/zinc/77/19/78/391771978.db2.gz OXSXUEUFTIIKNR-UHFFFAOYSA-N 1 0 257.337 1.416 40 30 CDEBRO C=CCO[C@H]1C[C@@H]2CN(Cc3ccco3)CC[N@@H+]2C1 ZINC000096054957 185076271 /nfs/dbraw/zinc/07/62/71/185076271.db2.gz IJHRGMSNRSJXGD-HIFRSBDPSA-N 1 0 262.353 1.741 40 30 CDEBRO Cc1ccccc1C(=O)NCC#CC[NH+]1CCCC1 ZINC000075164587 367956295 /nfs/dbraw/zinc/95/62/95/367956295.db2.gz WTJLTROEQRFEPO-UHFFFAOYSA-N 1 0 256.349 1.824 40 30 CDEBRO O=S(=O)(OCC12CC[NH+](CC1)CC2)c1ccccc1 ZINC000068604119 296464642 /nfs/dbraw/zinc/46/46/42/296464642.db2.gz HFIDAXINQOOTSC-UHFFFAOYSA-N 1 0 281.377 1.878 40 30 CDEBRO CC(=O)C1=C(C)NC(=[NH2+])N[C@H]1c1ccc(N(C)C)cc1 ZINC000033688839 392706294 /nfs/dbraw/zinc/70/62/94/392706294.db2.gz YZBUZGWYWOLKLL-AWEZNQCLSA-N 1 0 272.352 1.784 40 30 CDEBRO C=CCO[C@@H]1C[C@H]2CN(Cc3ccco3)CC[N@@H+]2C1 ZINC000096054958 185076720 /nfs/dbraw/zinc/07/67/20/185076720.db2.gz IJHRGMSNRSJXGD-DZGCQCFKSA-N 1 0 262.353 1.741 40 30 CDEBRO CN1CC[C@@H](CNC(=[NH2+])N2CCOCC2)c2ccccc21 ZINC000170907672 342448709 /nfs/dbraw/zinc/44/87/09/342448709.db2.gz ZDTDZYGJXPPPLM-ZDUSSCGKSA-N 1 0 288.395 1.257 40 30 CDEBRO Cc1c(CCO)sc[n+]1CC(=O)c1ccccc1 ZINC000001595227 355941088 /nfs/dbraw/zinc/94/10/88/355941088.db2.gz JMSZUICBWWUJAD-UHFFFAOYSA-N 1 0 262.354 1.762 40 30 CDEBRO NC(=[NH2+])NN=C(c1ccccc1)c1ccccc1N ZINC000004775280 356043497 /nfs/dbraw/zinc/04/34/97/356043497.db2.gz RDWDJHJGPMFZPB-QGOAFFKASA-N 1 0 253.309 1.504 40 30 CDEBRO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)c1ccnnc1)C2 ZINC000096071430 378357221 /nfs/dbraw/zinc/35/72/21/378357221.db2.gz XIHSQJRQBGACIJ-MRXNPFEDSA-N 1 0 286.379 1.733 40 30 CDEBRO CC#C[C@@](O)(C(=O)OCCC[NH+](C)C)C1CCCCC1 ZINC000001641765 391424387 /nfs/dbraw/zinc/42/43/87/391424387.db2.gz TZFUGGVANCSYFO-INIZCTEOSA-N 1 0 281.396 1.816 40 30 CDEBRO C/[NH+]=C1\SCCN1CCOC(=O)c1ccccc1 ZINC000005372235 170090475 /nfs/dbraw/zinc/09/04/75/170090475.db2.gz PWUVYAQKUMXBFO-YPKPFQOOSA-N 1 0 264.350 1.878 40 30 CDEBRO CC(=O)C1=C(C)NC(=[NH2+])N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000408731088 526395478 /nfs/dbraw/zinc/39/54/78/526395478.db2.gz KKCJLBBLLSVFBO-LBPRGKRZSA-N 1 0 274.280 1.626 40 30 CDEBRO C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1cnn(C)c1)C2 ZINC000096048197 185072757 /nfs/dbraw/zinc/07/27/57/185072757.db2.gz CSQCQKJIYUVYIB-JKSUJKDBSA-N 1 0 291.395 1.746 40 30 CDEBRO C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@@H+]2Cc1ccncc1 ZINC000096056519 185078205 /nfs/dbraw/zinc/07/82/05/185078205.db2.gz DXNAZSWBWLEJFJ-HUUCEWRRSA-N 1 0 271.364 1.833 40 30 CDEBRO COC1CCN(CCNC(=[NH2+])N2CCC[C@H](C)C2)CC1 ZINC000079918436 347660752 /nfs/dbraw/zinc/66/07/52/347660752.db2.gz IRRBRVLADNIJNC-ZDUSSCGKSA-N 1 0 282.432 1.144 40 30 CDEBRO N#Cc1c(N)[n+](=O)c2ccc(Br)cc2n1O ZINC000408691475 283077003 /nfs/dbraw/zinc/07/70/03/283077003.db2.gz SJQJMJGVUBAWJK-UHFFFAOYSA-N 1 0 282.077 1.009 40 30 CDEBRO OCCN(/N=C\c1ccc2ccccc2c1)C1=NCCN1 ZINC000031862407 356771105 /nfs/dbraw/zinc/77/11/05/356771105.db2.gz PQMPSYFXTCWHIA-UNOMPAQXSA-N 1 0 282.347 1.427 40 30 CDEBRO C=CCNC(=O)CN1CCC([NH+]2CCCCC2)CC1 ZINC000026439319 359425492 /nfs/dbraw/zinc/42/54/92/359425492.db2.gz ZJYQTDBWMSTMGI-UHFFFAOYSA-N 1 0 265.401 1.239 40 30 CDEBRO C=CC[N@@H+]1CCOC[C@@]2(CN(Cc3ccoc3)CCO2)C1 ZINC000096229401 378389595 /nfs/dbraw/zinc/38/95/95/378389595.db2.gz DASXBVMEAHOVSI-INIZCTEOSA-N 1 0 292.379 1.369 40 30 CDEBRO CC(C)CCN1c2ccccc2C(=NNC(N)=[NH2+])C1=O ZINC000040163992 390421565 /nfs/dbraw/zinc/42/15/65/390421565.db2.gz SYKBEXFBUSLBDN-SFQUDFHCSA-N 1 0 273.340 1.266 40 30 CDEBRO C[NH+](C)[C@H]1CCCN(CC(=O)NC2(C#N)CCCCC2)C1 ZINC000078642339 177364995 /nfs/dbraw/zinc/36/49/95/177364995.db2.gz XUHLTSJVXLSZHE-AWEZNQCLSA-N 1 0 292.427 1.355 40 30 CDEBRO C[N+]1(CC(=O)c2ccc(Cl)cc2)CCOCC1 ZINC000001665233 355945277 /nfs/dbraw/zinc/94/52/77/355945277.db2.gz NISNSDAIFWWWBX-UHFFFAOYSA-N 1 0 254.737 2.000 40 30 CDEBRO CCN(Cc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000058339218 375733836 /nfs/dbraw/zinc/73/38/36/375733836.db2.gz YRVBYZIFBFGLCC-CQSZACIVSA-N 1 0 278.377 1.567 40 30 CDEBRO N#CCC[C@@H](C#N)CN1C[C@H]2[C@@H](C1)C[N@@H+]1CCCC[C@@H]21 ZINC000096421821 391188923 /nfs/dbraw/zinc/18/89/23/391188923.db2.gz JGQSPSCSSXDSNY-VGWMRTNUSA-N 1 0 272.396 1.846 40 30 CDEBRO O=C(NCC#CC[NH+]1CCCC1)NCCc1ccccc1 ZINC000075164669 391600212 /nfs/dbraw/zinc/60/02/12/391600212.db2.gz BTFUVPRKDBBVPD-UHFFFAOYSA-N 1 0 285.391 1.628 40 30 CDEBRO CC(Nc1cc([N+](=O)[O-])ccc1C)=[NH+]CCCO ZINC000004976670 170047617 /nfs/dbraw/zinc/04/76/17/170047617.db2.gz XPELARSXIKKARO-UHFFFAOYSA-N 1 0 251.286 1.925 40 30 CDEBRO C=CCO[C@H]1C[C@H]2CN(Cc3ccccn3)CC[N@@H+]2C1 ZINC000096110685 185100700 /nfs/dbraw/zinc/10/07/00/185100700.db2.gz JFGWDQKGGSGPOY-HOTGVXAUSA-N 1 0 273.380 1.543 40 30 CDEBRO CCOC(=O)C[N+]1(CC(=O)OCC)CCCCC1 ZINC000001665671 355944857 /nfs/dbraw/zinc/94/48/57/355944857.db2.gz HGHFOENWDUUPLN-UHFFFAOYSA-N 1 0 258.338 1.113 40 30 CDEBRO C=CCNC(=O)c1cc([C@@H]2CCC[N@@H+](C)C2)nc(C)n1 ZINC000257268599 190023761 /nfs/dbraw/zinc/02/37/61/190023761.db2.gz MMJSIEJISONTGX-GFCCVEGCSA-N 1 0 274.368 1.510 40 30 CDEBRO N#Cc1cnc2ccc(F)cc2c1N1CC[NH2+]CC1 ZINC000053994936 376721241 /nfs/dbraw/zinc/72/12/41/376721241.db2.gz LVULREQNUGKJOC-UHFFFAOYSA-N 1 0 256.284 1.655 40 30 CDEBRO C=C(C)C[NH+]1CCC(NC(=O)N(C)Cc2nc[nH]n2)CC1 ZINC000330486282 391431359 /nfs/dbraw/zinc/43/13/59/391431359.db2.gz CFDCTIYSOBOCNW-UHFFFAOYSA-N 1 0 292.387 1.191 40 30 CDEBRO C[NH+](C)CCn1nccc1NC(=O)CC(C)(C)C#N ZINC000330845967 264066672 /nfs/dbraw/zinc/06/66/72/264066672.db2.gz YDCYWKVEXHXLCU-UHFFFAOYSA-N 1 0 263.345 1.323 40 30 CDEBRO COc1ccccc1OC[C@@H](C)CNC(=[NH2+])N(C)C ZINC000160763851 361822232 /nfs/dbraw/zinc/82/22/32/361822232.db2.gz MLZAXIKISVVWCD-NSHDSACASA-N 1 0 265.357 1.586 40 30 CDEBRO CCOCCOC(=O)c1ccc(C(=[NH2+])NC)cc1 ZINC000001704874 355948703 /nfs/dbraw/zinc/94/87/03/355948703.db2.gz FOHNYRVJEBRTFY-UHFFFAOYSA-N 1 0 250.298 1.215 40 30 CDEBRO N#Cc1cccc(C(=O)NCC#CC[NH+]2CCCCC2)c1 ZINC000075164785 367956438 /nfs/dbraw/zinc/95/64/38/367956438.db2.gz KPZPHSBIAKNPEO-UHFFFAOYSA-N 1 0 281.359 1.777 40 30 CDEBRO N#Cc1cccc(C[N@H+]2CC[C@@H]3NC(=O)CC[C@@H]32)c1 ZINC000096186180 375060898 /nfs/dbraw/zinc/06/08/98/375060898.db2.gz HERKYXPGVKLBGT-KBPBESRZSA-N 1 0 255.321 1.411 40 30 CDEBRO CN(C)[C@H]1COC[C@@H]2C[N@H+](Cc3cccc(C#N)c3)C[C@@H]21 ZINC000096186813 375061484 /nfs/dbraw/zinc/06/14/84/375061484.db2.gz UAXBNOICCQJKFT-ULQDDVLXSA-N 1 0 285.391 1.567 40 30 CDEBRO c1cc(CCN=NC2=[NH+]CCCCN2)cc2c1OCO2 ZINC000006513362 170208685 /nfs/dbraw/zinc/20/86/85/170208685.db2.gz LVSQVPYQUPWBDG-CAOOACKPSA-N 1 0 274.324 1.273 40 30 CDEBRO COC(=O)C[C@H](C)[NH+]1CCN(c2ccc(C#N)cn2)CC1 ZINC000080690282 536336659 /nfs/dbraw/zinc/33/66/59/536336659.db2.gz RUFHXBGPQOYMCQ-LBPRGKRZSA-N 1 0 288.351 1.027 40 30 CDEBRO