smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)OC(=O)NCC/[NH+]=C/c1cccc([N+](=O)[O-])c1 ZINC000003078896 518826233 /nfs/dbraw/zinc/82/62/33/518826233.db2.gz DJQNADCVJARXAU-XNTDXEJSSA-N 1 2 293.323 2.538 50 30 CFEALO C=C(Cl)C[N@@H+]1CCn2c(nnc2-c2ccccc2)C1 ZINC000098015876 526886571 /nfs/dbraw/zinc/88/65/71/526886571.db2.gz CQEGFUVFJPESNQ-UHFFFAOYSA-N 1 2 274.755 2.513 50 30 CFEALO C=C(Cl)C[N@H+]1CCn2c(nnc2-c2ccccc2)C1 ZINC000098015876 526886574 /nfs/dbraw/zinc/88/65/74/526886574.db2.gz CQEGFUVFJPESNQ-UHFFFAOYSA-N 1 2 274.755 2.513 50 30 CFEALO O=C(Nc1nncs1)[C@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000049478596 527588051 /nfs/dbraw/zinc/58/80/51/527588051.db2.gz DGBYWHCIYHHYGF-GFCCVEGCSA-N 1 2 288.376 2.791 50 30 CFEALO O=C(Nc1nncs1)[C@H]1CCC[N@H+]1Cc1ccccc1 ZINC000049478596 527588057 /nfs/dbraw/zinc/58/80/57/527588057.db2.gz DGBYWHCIYHHYGF-GFCCVEGCSA-N 1 2 288.376 2.791 50 30 CFEALO CC(C)N(C)c1ccc(/C=C\C(=O)c2ccn(C)n2)c[nH+]1 ZINC000606445479 351271588 /nfs/dbraw/zinc/27/15/88/351271588.db2.gz ORAMSXDHHZNOOU-ALCCZGGFSA-N 1 2 284.363 2.556 50 30 CFEALO C[C@]1(C#N)CCC[N@H+](Cc2ccc3c(c2)CCO3)C1 ZINC000612406842 351816191 /nfs/dbraw/zinc/81/61/91/351816191.db2.gz VKWSQDKIFJRIIA-MRXNPFEDSA-N 1 2 256.349 2.747 50 30 CFEALO C[C@]1(C#N)CCC[N@@H+](Cc2ccc3c(c2)CCO3)C1 ZINC000612406842 351816195 /nfs/dbraw/zinc/81/61/95/351816195.db2.gz VKWSQDKIFJRIIA-MRXNPFEDSA-N 1 2 256.349 2.747 50 30 CFEALO CCN(CC)C(=[NH2+])C(C#N)=NNc1ccc(C)cc1 ZINC000000067827 371521675 /nfs/dbraw/zinc/52/16/75/371521675.db2.gz MWAVANUKKAQYMB-BLOLUTEISA-N 1 2 257.341 2.606 50 30 CFEALO N#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCCCC1 ZINC000003582645 371810874 /nfs/dbraw/zinc/81/08/74/371810874.db2.gz CFAQWXCZWPRMOC-UHFFFAOYSA-N 1 2 277.755 2.636 50 30 CFEALO C[C@@]([NH3+])(C#N)CCc1ccc(Br)cc1 ZINC000041323008 372831405 /nfs/dbraw/zinc/83/14/05/372831405.db2.gz MOZLHXBGAIPYEG-NSHDSACASA-N 1 2 253.143 2.623 50 30 CFEALO N#CCCN1CC[NH+](Cc2ccc(F)cc2Cl)CC1 ZINC000042146251 372878800 /nfs/dbraw/zinc/87/88/00/372878800.db2.gz CEIMMQYHUCANFD-UHFFFAOYSA-N 1 2 281.762 2.510 50 30 CFEALO C#CC[N@@H+]1CCCC[C@H]1c1nc(-c2ccccc2)no1 ZINC000058432088 373658287 /nfs/dbraw/zinc/65/82/87/373658287.db2.gz XNPDZVPIYHQGRU-AWEZNQCLSA-N 1 2 267.332 2.897 50 30 CFEALO C#CC[N@H+]1CCCC[C@H]1c1nc(-c2ccccc2)no1 ZINC000058432088 373658297 /nfs/dbraw/zinc/65/82/97/373658297.db2.gz XNPDZVPIYHQGRU-AWEZNQCLSA-N 1 2 267.332 2.897 50 30 CFEALO N#Cc1cccnc1NCc1cc[nH+]c(N2CCCCC2)c1 ZINC000071811140 374226302 /nfs/dbraw/zinc/22/63/02/374226302.db2.gz QCIDWXLWKVMAOZ-UHFFFAOYSA-N 1 2 293.374 2.951 50 30 CFEALO C=C(Br)C[N@H+](C)C[C@@H](O)c1ccc(F)cc1 ZINC000071909974 374230333 /nfs/dbraw/zinc/23/03/33/374230333.db2.gz ZMDTUHKYASGAKX-GFCCVEGCSA-N 1 2 288.160 2.700 50 30 CFEALO C=C(Br)C[N@@H+](C)C[C@@H](O)c1ccc(F)cc1 ZINC000071909974 374230338 /nfs/dbraw/zinc/23/03/38/374230338.db2.gz ZMDTUHKYASGAKX-GFCCVEGCSA-N 1 2 288.160 2.700 50 30 CFEALO Cn1c2ccccc2[nH+]c1CCCNc1ccc(C#N)nc1 ZINC000081009223 374680766 /nfs/dbraw/zinc/68/07/66/374680766.db2.gz JYJJNNUZRZOVET-UHFFFAOYSA-N 1 2 291.358 2.885 50 30 CFEALO COC(=O)[C@H]([NH2+]C1CCCCC1)c1cccc(C#N)c1 ZINC000095425676 375442876 /nfs/dbraw/zinc/44/28/76/375442876.db2.gz JJQXXOLCLAZFBJ-OAHLLOKOSA-N 1 2 272.348 2.695 50 30 CFEALO Cc1nnc(SCc2c[nH+]c3ccccn23)c(C#N)c1C ZINC000097237201 375545218 /nfs/dbraw/zinc/54/52/18/375545218.db2.gz FPESLLQZJXDHPG-UHFFFAOYSA-N 1 2 295.371 2.905 50 30 CFEALO C=CCn1cc(C[NH2+]Cc2cc(CC(C)C)on2)c(C)n1 ZINC000055370090 393620986 /nfs/dbraw/zinc/62/09/86/393620986.db2.gz NTYNJJJVOMLYAC-UHFFFAOYSA-N 1 2 288.395 2.854 50 30 CFEALO C=CCc1cc(C)c(OCC[NH+]2CCOCC2)c(C)c1 ZINC000020653480 171269681 /nfs/dbraw/zinc/26/96/81/171269681.db2.gz AYXHNFZJHFOVJH-UHFFFAOYSA-N 1 2 275.392 2.743 50 30 CFEALO C#CCC[NH+]1CCN(C(=O)c2cc3ccccc3s2)CC1 ZINC000058390926 175622640 /nfs/dbraw/zinc/62/26/40/175622640.db2.gz NGXVXOWNGQAXQB-UHFFFAOYSA-N 1 2 298.411 2.682 50 30 CFEALO NC(Cc1ccccc1)=[NH+]OCc1ccc(F)cc1 ZINC000072001943 176308664 /nfs/dbraw/zinc/30/86/64/176308664.db2.gz HWHLHBXRRQANRN-UHFFFAOYSA-N 1 2 258.296 2.857 50 30 CFEALO CCc1ccccc1OC1C[NH+](Cc2cc(C#N)n(C)c2)C1 ZINC000072129455 176321221 /nfs/dbraw/zinc/32/12/21/176321221.db2.gz ZRZNVFHGFOKWDI-UHFFFAOYSA-N 1 2 295.386 2.722 50 30 CFEALO C[C@@H]1C[NH+](CC#C[C@]2(C)CCCC(C)(C)O2)C[C@@H](C)O1 ZINC000012417992 296978932 /nfs/dbraw/zinc/97/89/32/296978932.db2.gz SMDJPRWUUWXCAB-INMHGKMJSA-N 1 2 279.424 2.837 50 30 CFEALO N#Cc1cccc(Cl)c1NCCCn1cc[nH+]c1 ZINC000091424798 180152263 /nfs/dbraw/zinc/15/22/63/180152263.db2.gz LMHILGADIHAWGF-UHFFFAOYSA-N 1 2 260.728 2.910 50 30 CFEALO Cc1ccc(C(=O)ONC(=[NH2+])c2cccnc2)cc1Cl ZINC000004171360 371838558 /nfs/dbraw/zinc/83/85/58/371838558.db2.gz WQLNNGYAZSACNQ-UHFFFAOYSA-N 1 2 289.722 2.521 50 30 CFEALO CC(C)c1cccc(OCC#CC[NH+]2CCOCC2)c1 ZINC000012383080 371957314 /nfs/dbraw/zinc/95/73/14/371957314.db2.gz RPVIECXRZSJPGN-UHFFFAOYSA-N 1 2 273.376 2.524 50 30 CFEALO CCOc1ccc(NC(=[NH2+])Nc2nc(C)cc(C)n2)cc1 ZINC000013124994 372017433 /nfs/dbraw/zinc/01/74/33/372017433.db2.gz IOQYOCMKUMXUQQ-UHFFFAOYSA-N 1 2 285.351 2.550 50 30 CFEALO C[N@@H+](Cc1ccc(Br)o1)C[C@@H](C#N)CCC#N ZINC000030536923 372393401 /nfs/dbraw/zinc/39/34/01/372393401.db2.gz BKGKXMWLZHVVBD-SNVBAGLBSA-N 1 2 296.168 2.917 50 30 CFEALO C[N@H+](Cc1ccc(Br)o1)C[C@@H](C#N)CCC#N ZINC000030536923 372393405 /nfs/dbraw/zinc/39/34/05/372393405.db2.gz BKGKXMWLZHVVBD-SNVBAGLBSA-N 1 2 296.168 2.917 50 30 CFEALO CN(C)c1ccc(NCc2cccc(C#N)c2)c[nH+]1 ZINC000036988882 372622349 /nfs/dbraw/zinc/62/23/49/372622349.db2.gz GLTZGNGVUYBBEJ-UHFFFAOYSA-N 1 2 252.321 2.631 50 30 CFEALO N#Cc1ccccc1C[N@@H+]1CCO[C@@H]2CCCC[C@@H]21 ZINC000042251324 372895235 /nfs/dbraw/zinc/89/52/35/372895235.db2.gz SXQXYOWYQDTBAX-JKSUJKDBSA-N 1 2 256.349 2.702 50 30 CFEALO N#Cc1ccccc1C[N@H+]1CCO[C@@H]2CCCC[C@@H]21 ZINC000042251324 372895244 /nfs/dbraw/zinc/89/52/44/372895244.db2.gz SXQXYOWYQDTBAX-JKSUJKDBSA-N 1 2 256.349 2.702 50 30 CFEALO C=C(C)COc1ccccc1C[NH2+][C@H](C)c1nncn1C ZINC000055387012 373549819 /nfs/dbraw/zinc/54/98/19/373549819.db2.gz AEUFWOVVHUTJRG-CYBMUJFWSA-N 1 2 286.379 2.621 50 30 CFEALO C=CCN(CCc1ccccc1)C(=O)[C@@H](C)n1cc[nH+]c1 ZINC000065911901 373902057 /nfs/dbraw/zinc/90/20/57/373902057.db2.gz NARMGTTUPZQPBQ-OAHLLOKOSA-N 1 2 283.375 2.701 50 30 CFEALO N#Cc1c(F)cccc1N1CCc2c([nH+]cn2C2CC2)C1 ZINC000069414967 374059100 /nfs/dbraw/zinc/05/91/00/374059100.db2.gz DTYWEHPDFRASLK-UHFFFAOYSA-N 1 2 282.322 2.791 50 30 CFEALO C=CCNC(=O)[C@H](C)[NH2+][C@H](C)c1csc(C(C)C)n1 ZINC000097141070 375528580 /nfs/dbraw/zinc/52/85/80/375528580.db2.gz YRLBHJGOFOZELK-MNOVXSKESA-N 1 2 281.425 2.608 50 30 CFEALO O=C1C=C(NCCc2c[nH]c[nH+]2)C[C@H](c2ccc(F)cc2)C1 ZINC000100235409 375617070 /nfs/dbraw/zinc/61/70/70/375617070.db2.gz OCMLQMXYMAUOBH-ZDUSSCGKSA-N 1 2 299.349 2.712 50 30 CFEALO O=C1C=C(NCCc2c[nH+]c[nH]2)C[C@H](c2ccc(F)cc2)C1 ZINC000100235409 375617082 /nfs/dbraw/zinc/61/70/82/375617082.db2.gz OCMLQMXYMAUOBH-ZDUSSCGKSA-N 1 2 299.349 2.712 50 30 CFEALO C=CCN(Cc1[nH+]ccn1C)Cc1ccccc1OC ZINC000055384485 393620158 /nfs/dbraw/zinc/62/01/58/393620158.db2.gz WMGMUCQWEMQFBV-UHFFFAOYSA-N 1 2 271.364 2.617 50 30 CFEALO C=CCn1cc(C[N@H+](CC=C)Cc2ccccn2)c(C)n1 ZINC000055414558 393621862 /nfs/dbraw/zinc/62/18/62/393621862.db2.gz FVFIMULGDBQLDT-UHFFFAOYSA-N 1 2 282.391 2.961 50 30 CFEALO C=CCn1cc(C[N@@H+](CC=C)Cc2ccccn2)c(C)n1 ZINC000055414558 393621868 /nfs/dbraw/zinc/62/18/68/393621868.db2.gz FVFIMULGDBQLDT-UHFFFAOYSA-N 1 2 282.391 2.961 50 30 CFEALO Cc1cc(N2CCC[C@@H](c3ccnc(C)n3)C2)c(C#N)c[nH+]1 ZINC000585088800 395100384 /nfs/dbraw/zinc/10/03/84/395100384.db2.gz BQOHDLLFRSGUOV-CQSZACIVSA-N 1 2 293.374 2.744 50 30 CFEALO C[N@H+](CC(=O)Nc1ccccc1C#N)Cc1cccs1 ZINC000007846408 170305127 /nfs/dbraw/zinc/30/51/27/170305127.db2.gz KXRRZHNLWAGPMC-UHFFFAOYSA-N 1 2 285.372 2.690 50 30 CFEALO C[N@@H+](CC(=O)Nc1ccccc1C#N)Cc1cccs1 ZINC000007846408 170305128 /nfs/dbraw/zinc/30/51/28/170305128.db2.gz KXRRZHNLWAGPMC-UHFFFAOYSA-N 1 2 285.372 2.690 50 30 CFEALO C=CCN1C(=S)N=NC1c1c(C)[nH+]c2cc(C)ccn21 ZINC000008684181 170345652 /nfs/dbraw/zinc/34/56/52/170345652.db2.gz JQCSBRXVQFKSAI-UHFFFAOYSA-N 1 2 285.376 2.684 50 30 CFEALO C#CCOc1ccc2ccccc2c1C[NH+]1CCOCC1 ZINC000020218665 171082486 /nfs/dbraw/zinc/08/24/86/171082486.db2.gz CGPHSIXFFYTXPJ-UHFFFAOYSA-N 1 2 281.355 2.684 50 30 CFEALO C#CC[N@H+]1CCCC[C@H]1C(=O)Nc1cccc(C)c1C ZINC000040134921 174194268 /nfs/dbraw/zinc/19/42/68/174194268.db2.gz DBVLIRUFBUIFEZ-INIZCTEOSA-N 1 2 270.376 2.730 50 30 CFEALO C#CC[N@@H+]1CCCC[C@H]1C(=O)Nc1cccc(C)c1C ZINC000040134921 174194271 /nfs/dbraw/zinc/19/42/71/174194271.db2.gz DBVLIRUFBUIFEZ-INIZCTEOSA-N 1 2 270.376 2.730 50 30 CFEALO CN(C)C=[NH+]c1ncnc2ncc3c4ccccc4[nH]c3c21 ZINC000002101446 276749093 /nfs/dbraw/zinc/74/90/93/276749093.db2.gz MTBZIJQPBHTKJC-AWQFTUOYSA-N 1 2 290.330 2.881 50 30 CFEALO C[N+]1(CCCCCCC(=O)/C=N\O)CCCCCC1 ZINC000013110768 300876779 /nfs/dbraw/zinc/87/67/79/300876779.db2.gz QPPLIMXYLDUVMD-UHFFFAOYSA-O 1 2 269.409 2.987 50 30 CFEALO CCCOc1ccc(NC(=[NH2+])Nc2nc(C)cc(C)n2)cc1 ZINC000006352067 520383130 /nfs/dbraw/zinc/38/31/30/520383130.db2.gz DBQCTQQNGBADLF-UHFFFAOYSA-N 1 2 299.378 2.941 50 30 CFEALO C=C(Br)C[N@@H+](C)[C@@H](C)c1ccccn1 ZINC000096485809 526425940 /nfs/dbraw/zinc/42/59/40/526425940.db2.gz LHIKXZRJJKSRIJ-JTQLQIEISA-N 1 2 255.159 2.983 50 30 CFEALO C=C(Br)C[N@H+](C)[C@@H](C)c1ccccn1 ZINC000096485809 526425941 /nfs/dbraw/zinc/42/59/41/526425941.db2.gz LHIKXZRJJKSRIJ-JTQLQIEISA-N 1 2 255.159 2.983 50 30 CFEALO CC([NH+]=c1cc[nH]cc1)=C1C(=O)CC(C)(C)CC1=O ZINC000000446927 651107079 /nfs/dbraw/zinc/10/70/79/651107079.db2.gz JYYLBFGOTKKZIC-UHFFFAOYSA-N 1 2 258.321 2.726 50 30 CFEALO CCCn1cc[nH+]c1CNC(=O)Nc1ccc(C)c(C#N)c1 ZINC000095518129 185002584 /nfs/dbraw/zinc/00/25/84/185002584.db2.gz NNGAIGWXNYWJGE-UHFFFAOYSA-N 1 2 297.362 2.795 50 30 CFEALO COc1ccc(OC)c(C[N@H+](C)Cc2ccc(C#N)o2)c1 ZINC000097032622 185156450 /nfs/dbraw/zinc/15/64/50/185156450.db2.gz OYZCJAAKHDHQBP-UHFFFAOYSA-N 1 2 286.331 2.800 50 30 CFEALO COc1ccc(OC)c(C[N@@H+](C)Cc2ccc(C#N)o2)c1 ZINC000097032622 185156452 /nfs/dbraw/zinc/15/64/52/185156452.db2.gz OYZCJAAKHDHQBP-UHFFFAOYSA-N 1 2 286.331 2.800 50 30 CFEALO C[C@@H]1C[N@H+](Cc2cc(C#N)cs2)C(C)(C)CO1 ZINC000097376905 347709340 /nfs/dbraw/zinc/70/93/40/347709340.db2.gz UPPJSEFAQHPSKM-SNVBAGLBSA-N 1 2 250.367 2.619 50 30 CFEALO C[C@@H]1C[N@@H+](Cc2cc(C#N)cs2)C(C)(C)CO1 ZINC000097376905 347709343 /nfs/dbraw/zinc/70/93/43/347709343.db2.gz UPPJSEFAQHPSKM-SNVBAGLBSA-N 1 2 250.367 2.619 50 30 CFEALO Cc1nnc(NC(=O)[C@H](C)[NH+]2CCC(C)CC2)s1 ZINC000020706571 302809008 /nfs/dbraw/zinc/80/90/08/302809008.db2.gz ZGPVJQNUEMSABF-VIFPVBQESA-N 1 2 268.386 2.555 50 30 CFEALO Oc1ccc2ccccc2c1C=NNC1=[NH+]CCC1 ZINC000606347532 351263776 /nfs/dbraw/zinc/26/37/76/351263776.db2.gz VWMDJYBHYMNBJE-UHFFFAOYSA-N 1 2 253.305 2.661 50 30 CFEALO C[C@@]1(C#N)CCC[N@H+](Cc2cnc(N3CCCC3)s2)C1 ZINC000670469187 541008059 /nfs/dbraw/zinc/00/80/59/541008059.db2.gz UEXXFCLRXROBPY-HNNXBMFYSA-N 1 2 290.436 2.869 50 30 CFEALO C[C@@]1(C#N)CCC[N@@H+](Cc2cnc(N3CCCC3)s2)C1 ZINC000670469187 541008062 /nfs/dbraw/zinc/00/80/62/541008062.db2.gz UEXXFCLRXROBPY-HNNXBMFYSA-N 1 2 290.436 2.869 50 30 CFEALO C[N@H+](CCCCCC(=O)/C=N/O)Cc1ccccc1 ZINC000002231307 371720781 /nfs/dbraw/zinc/72/07/81/371720781.db2.gz HPMNZFIOUMSAOA-FOWTUZBSSA-N 1 2 262.353 2.708 50 30 CFEALO C[N@@H+](CCCCCC(=O)/C=N/O)Cc1ccccc1 ZINC000002231307 371720784 /nfs/dbraw/zinc/72/07/84/371720784.db2.gz HPMNZFIOUMSAOA-FOWTUZBSSA-N 1 2 262.353 2.708 50 30 CFEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+](C)C)C2=O)o1 ZINC000002342109 371721512 /nfs/dbraw/zinc/72/15/12/371721512.db2.gz SMXYDMGRVSVYHB-NVNXTCNLSA-N 1 2 299.326 2.971 50 30 CFEALO O=[N+]([O-])c1cccc(/C=[NH+]/CCc2ccncc2)c1 ZINC000002489922 371728256 /nfs/dbraw/zinc/72/82/56/371728256.db2.gz YUZHOUBFCZBUTM-LFIBNONCSA-N 1 2 255.277 2.651 50 30 CFEALO CN(C)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000004305356 371848718 /nfs/dbraw/zinc/84/87/18/371848718.db2.gz VMENWCGFKHUBAV-CXUHLZMHSA-N 1 2 285.307 2.502 50 30 CFEALO C[N@H+](Cc1ccc2c(c1)OCO2)Cc1ccccc1C#N ZINC000016351913 372104429 /nfs/dbraw/zinc/10/44/29/372104429.db2.gz MDSLNQHDOWDYJT-UHFFFAOYSA-N 1 2 280.327 2.919 50 30 CFEALO C[N@@H+](Cc1ccc2c(c1)OCO2)Cc1ccccc1C#N ZINC000016351913 372104434 /nfs/dbraw/zinc/10/44/34/372104434.db2.gz MDSLNQHDOWDYJT-UHFFFAOYSA-N 1 2 280.327 2.919 50 30 CFEALO CC1CC[NH+](CC(=O)Nc2nnc(C3CC3)s2)CC1 ZINC000020018466 372219895 /nfs/dbraw/zinc/21/98/95/372219895.db2.gz IZJJIFZYZJBNKB-UHFFFAOYSA-N 1 2 280.397 2.735 50 30 CFEALO Cc1cccc(N2CC[NH+](C[C@@H](C#N)CCC#N)CC2)c1 ZINC000028689937 372368840 /nfs/dbraw/zinc/36/88/40/372368840.db2.gz OSLNEVGUQMWZQO-MRXNPFEDSA-N 1 2 282.391 2.561 50 30 CFEALO C=C(Cl)CN1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC000040002648 372779808 /nfs/dbraw/zinc/77/98/08/372779808.db2.gz PWMHILKSMYCTLP-UHFFFAOYSA-N 1 2 294.830 2.783 50 30 CFEALO N#CCCC[NH+]1CCN(c2ncc(Cl)cc2Cl)CC1 ZINC000052040511 373432350 /nfs/dbraw/zinc/43/23/50/373432350.db2.gz LXZIVOBPDQSXND-UHFFFAOYSA-N 1 2 299.205 2.814 50 30 CFEALO C=CC[NH+]1CCN(C(=O)c2csc(CCC)c2)CC1 ZINC000055060416 373536953 /nfs/dbraw/zinc/53/69/53/373536953.db2.gz DZCSWIIVGABIKN-UHFFFAOYSA-N 1 2 278.421 2.644 50 30 CFEALO C=C(C)COc1cccc(C(=O)NCc2c[nH+]cn2CC)c1 ZINC000055200350 373544319 /nfs/dbraw/zinc/54/43/19/373544319.db2.gz IJSWMLRQFWGZPB-UHFFFAOYSA-N 1 2 299.374 2.788 50 30 CFEALO COc1ccccc1C[N@H+](CCO)Cc1ccccc1C#N ZINC000069350912 374056143 /nfs/dbraw/zinc/05/61/43/374056143.db2.gz JOCVANFHTNIOOF-UHFFFAOYSA-N 1 2 296.370 2.561 50 30 CFEALO COc1ccccc1C[N@@H+](CCO)Cc1ccccc1C#N ZINC000069350912 374056147 /nfs/dbraw/zinc/05/61/47/374056147.db2.gz JOCVANFHTNIOOF-UHFFFAOYSA-N 1 2 296.370 2.561 50 30 CFEALO N#CCC[N@@H+](Cc1cc(C#N)ccc1F)C1CCOCC1 ZINC000095400901 375432040 /nfs/dbraw/zinc/43/20/40/375432040.db2.gz MRFUUGFTYFJYDW-UHFFFAOYSA-N 1 2 287.338 2.592 50 30 CFEALO N#CCC[N@H+](Cc1cc(C#N)ccc1F)C1CCOCC1 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C=C(Br)C[N@H+](C)[C@H](C)c1cccnc1 ZINC000096485802 526426139 /nfs/dbraw/zinc/42/61/39/526426139.db2.gz PDKLWGQUZNGAHP-SNVBAGLBSA-N 1 2 255.159 2.983 50 30 CFEALO N#CCC[NH+]1CCC(c2nc3ccccc3o2)CC1 ZINC000012909516 539366594 /nfs/dbraw/zinc/36/65/94/539366594.db2.gz VPRGHZGPYABSIV-UHFFFAOYSA-N 1 2 255.321 2.921 50 30 CFEALO CC(C)(C)OC(=O)N1CCC(C#N)([NH+]2CCCCC2)CC1 ZINC000381932554 348528728 /nfs/dbraw/zinc/52/87/28/348528728.db2.gz SHIOSFOMSMANJY-UHFFFAOYSA-N 1 2 293.411 2.766 50 30 CFEALO Cc1[nH]c(C[N@@H+](C)Cc2cc(C)cc(C)n2)cc1C#N ZINC000584902740 348732985 /nfs/dbraw/zinc/73/29/85/348732985.db2.gz KYJLCVDDJPAVDJ-UHFFFAOYSA-N 1 2 268.364 2.839 50 30 CFEALO Cc1[nH]c(C[N@H+](C)Cc2cc(C)cc(C)n2)cc1C#N ZINC000584902740 348732989 /nfs/dbraw/zinc/73/29/89/348732989.db2.gz KYJLCVDDJPAVDJ-UHFFFAOYSA-N 1 2 268.364 2.839 50 30 CFEALO Cc1[nH]c(CN(C)Cc2cc(C)cc(C)[nH+]2)cc1C#N ZINC000584902740 348732993 /nfs/dbraw/zinc/73/29/93/348732993.db2.gz KYJLCVDDJPAVDJ-UHFFFAOYSA-N 1 2 268.364 2.839 50 30 CFEALO NC(=[NH2+])Nc1nc2ccc(Cl)cc2c(-c2ccccc2)n1 ZINC000012481949 283397399 /nfs/dbraw/zinc/39/73/99/283397399.db2.gz RGJFEUSQLIFRJG-UHFFFAOYSA-N 1 2 297.749 2.855 50 30 CFEALO N#Cc1nc(-c2ccco2)oc1NCCCn1cc[nH+]c1 ZINC000002437152 371725361 /nfs/dbraw/zinc/72/53/61/371725361.db2.gz DIUDIYZBPHIDNP-UHFFFAOYSA-N 1 2 283.291 2.505 50 30 CFEALO Cn1cc[nH+]c1[C@H](Nc1ncccc1C#N)c1ccccc1 ZINC000012579224 371976147 /nfs/dbraw/zinc/97/61/47/371976147.db2.gz DUZIDOCQPYHFOI-OAHLLOKOSA-N 1 2 289.342 2.888 50 30 CFEALO Cc1cccn2cc(COC(=O)c3ccc(C#N)cc3)[nH+]c12 ZINC000012743604 371983083 /nfs/dbraw/zinc/98/30/83/371983083.db2.gz DYTUTSCMYDRDJF-UHFFFAOYSA-N 1 2 291.310 2.871 50 30 CFEALO C[C@H](C#N)Sc1nc(=[NH2+])c2c3c(sc2[nH]1)CCCC3 ZINC000014093104 372058019 /nfs/dbraw/zinc/05/80/19/372058019.db2.gz RPNGVSHMMVYOSF-SSDOTTSWSA-N 1 2 290.417 2.987 50 30 CFEALO Cc1nc(NC(=[NH2+])Nc2ccccc2)nc2ccccc12 ZINC000018155842 372141068 /nfs/dbraw/zinc/14/10/68/372141068.db2.gz YLFBDKSRAOAFDC-UHFFFAOYSA-N 1 2 277.331 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290.407 2.552 50 30 CFEALO Cc1[nH+]c2n(c1C)CCN(Cc1cc(C#N)ccc1F)C2 ZINC000065464674 373874822 /nfs/dbraw/zinc/87/48/22/373874822.db2.gz ZWORMQNMTMUELX-UHFFFAOYSA-N 1 2 284.338 2.527 50 30 CFEALO N#Cc1cccc(NC(=O)N[C@@H]2CCC[C@H]2n2cc[nH+]c2)c1 ZINC000072270819 374238262 /nfs/dbraw/zinc/23/82/62/374238262.db2.gz ZJEJQLCWTGNVRM-HUUCEWRRSA-N 1 2 295.346 2.670 50 30 CFEALO Cc1nc(CC(N)=[NH+]OC/C=C\c2ccccc2)cs1 ZINC000098055331 375596030 /nfs/dbraw/zinc/59/60/30/375596030.db2.gz KASCZIGGYWOMFF-YVMONPNESA-N 1 2 287.388 2.996 50 30 CFEALO C=CC(=O)NC[C@H](c1ccc(C)s1)[NH+]1CCOCC1 ZINC000328599942 382551635 /nfs/dbraw/zinc/55/16/35/382551635.db2.gz URSHVOGWBOHVHH-GFCCVEGCSA-N 1 2 280.393 2.572 50 30 CFEALO C[N@H+](CCC#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000241644498 382984007 /nfs/dbraw/zinc/98/40/07/382984007.db2.gz PRIAGQZDFWAQPW-OLZOCXBDSA-N 1 2 285.174 2.797 50 30 CFEALO C[N@@H+](CCC#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000241644498 382984011 /nfs/dbraw/zinc/98/40/11/382984011.db2.gz PRIAGQZDFWAQPW-OLZOCXBDSA-N 1 2 285.174 2.797 50 30 CFEALO CC1CC[NH+](CC(=O)[C@H](C#N)c2ccccc2)CC1 ZINC000004856297 170030999 /nfs/dbraw/zinc/03/09/99/170030999.db2.gz MWWQDTLCATVFMN-OAHLLOKOSA-N 1 2 256.349 2.595 50 30 CFEALO N#Cc1ccccc1NC(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000007782750 170302600 /nfs/dbraw/zinc/30/26/00/170302600.db2.gz DJAKTOQDVVDRPC-UHFFFAOYSA-N 1 2 291.354 2.555 50 30 CFEALO N#Cc1ccccc1NC(=O)C[N@H+]1CCc2ccccc2C1 ZINC000007782750 170302602 /nfs/dbraw/zinc/30/26/02/170302602.db2.gz DJAKTOQDVVDRPC-UHFFFAOYSA-N 1 2 291.354 2.555 50 30 CFEALO O=C(C[NH+]1CCCCC1)Nc1nnc(C(F)(F)F)s1 ZINC000020386219 171176104 /nfs/dbraw/zinc/17/61/04/171176104.db2.gz UTGSMJCZQUHZMJ-UHFFFAOYSA-N 1 2 294.302 2.631 50 30 CFEALO CC(C)=CCN1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000039990612 174182091 /nfs/dbraw/zinc/18/20/91/174182091.db2.gz KUMFGTBDYKFLLA-UHFFFAOYSA-N 1 2 269.392 2.642 50 30 CFEALO C#CC[N@H+]1CCCC[C@H]1C(=O)Nc1ccc(F)c(Cl)c1 ZINC000040134933 174193718 /nfs/dbraw/zinc/19/37/18/174193718.db2.gz KCNHKIAHOGHMFW-AWEZNQCLSA-N 1 2 294.757 2.905 50 30 CFEALO C#CC[N@@H+]1CCCC[C@H]1C(=O)Nc1ccc(F)c(Cl)c1 ZINC000040134933 174193721 /nfs/dbraw/zinc/19/37/21/174193721.db2.gz KCNHKIAHOGHMFW-AWEZNQCLSA-N 1 2 294.757 2.905 50 30 CFEALO C=C(Cl)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000039987655 534437880 /nfs/dbraw/zinc/43/78/80/534437880.db2.gz QGNXGMITBJRMAG-UHFFFAOYSA-N 1 2 266.772 2.570 50 30 CFEALO CCCOc1ccccc1NC(=[NH2+])Nc1nc(C)cc(C)n1 ZINC000006352170 520473454 /nfs/dbraw/zinc/47/34/54/520473454.db2.gz GVWSSDQYLQCLPF-UHFFFAOYSA-N 1 2 299.378 2.941 50 30 CFEALO CC(C)N(C)c1ccc(/C=C\c2cnc(C#N)cn2)c[nH+]1 ZINC000606445359 351271508 /nfs/dbraw/zinc/27/15/08/351271508.db2.gz LXDAKCZBVSIEOP-XQRVVYSFSA-N 1 2 279.347 2.758 50 30 CFEALO COc1ccc(/C=N/n2c(N)[nH+]c3ccccc32)cc1OC ZINC000002336383 371722700 /nfs/dbraw/zinc/72/27/00/371722700.db2.gz FNHJFFIDPOCPBP-VCHYOVAHSA-N 1 2 296.330 2.518 50 30 CFEALO Oc1ccccc1[C@H](C#Cc1ccccc1)[NH+]1CCOCC1 ZINC000019368527 372158046 /nfs/dbraw/zinc/15/80/46/372158046.db2.gz JJGXBEHOZAMDAR-SFHVURJKSA-N 1 2 293.366 2.817 50 30 CFEALO COc1ccc(OC)c([C@H](C)[NH2+]C[C@@H](C#N)CCC#N)c1 ZINC000026715405 372327885 /nfs/dbraw/zinc/32/78/85/372327885.db2.gz SKGHCSPIYMAQDG-QWHCGFSZSA-N 1 2 287.363 2.798 50 30 CFEALO CN(C)c1cc(CNc2cccc(F)c2C#N)cc[nH+]1 ZINC000030001099 372388999 /nfs/dbraw/zinc/38/89/99/372388999.db2.gz YIZOLLGNHPCXSU-UHFFFAOYSA-N 1 2 270.311 2.770 50 30 CFEALO C=C(C)C[NH+]1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000058340937 373646654 /nfs/dbraw/zinc/64/66/54/373646654.db2.gz PDQLMSGGYVJZDL-UHFFFAOYSA-N 1 2 283.375 2.502 50 30 CFEALO N#Cc1ccc(O)c(-c2ccc(C[NH+]3CCOCC3)cc2)c1 ZINC000521398613 383294541 /nfs/dbraw/zinc/29/45/41/383294541.db2.gz UHTKEGVMJUZLKW-UHFFFAOYSA-N 1 2 294.354 2.763 50 30 CFEALO [NH2+]=C(NN=Cc1ccccc1)NC(=S)Nc1ccccc1 ZINC000252641524 383423442 /nfs/dbraw/zinc/42/34/42/383423442.db2.gz ZEGDRGKBTMUISX-UHFFFAOYSA-N 1 2 297.387 2.531 50 30 CFEALO Cc1nnc([C@H](C)O[NH+]=C(N)Cc2ccccc2Cl)o1 ZINC000071913940 393641668 /nfs/dbraw/zinc/64/16/68/393641668.db2.gz JXPKICQDBBFOJG-QMMMGPOBSA-N 1 2 294.742 2.624 50 30 CFEALO COc1ccc(C(=O)O/[NH+]=C/c2ccc(N(C)C)cc2)cc1 ZINC000002534559 169803789 /nfs/dbraw/zinc/80/37/89/169803789.db2.gz VCLXMUQUAZYEDN-LDADJPATSA-N 1 2 298.342 2.952 50 30 CFEALO CN(NC1=CC(=O)CCC1)c1ccc(C(F)(F)F)c[nH+]1 ZINC000005319607 170085563 /nfs/dbraw/zinc/08/55/63/170085563.db2.gz TUZHHSNRZLWAPB-UHFFFAOYSA-N 1 2 285.269 2.678 50 30 CFEALO CN([NH2+]C1=CC(=O)CCC1)c1ccc(C(F)(F)F)cn1 ZINC000005319607 170085564 /nfs/dbraw/zinc/08/55/64/170085564.db2.gz TUZHHSNRZLWAPB-UHFFFAOYSA-N 1 2 285.269 2.678 50 30 CFEALO C=CC[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000020160962 171040630 /nfs/dbraw/zinc/04/06/30/171040630.db2.gz RTWQNEISAJDMKN-UHFFFAOYSA-N 1 2 299.201 2.937 50 30 CFEALO CC(=NNC1=[NH+]CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000005494492 527537601 /nfs/dbraw/zinc/53/76/01/527537601.db2.gz FNYZDBGHBIVLQG-LFIBNONCSA-N 1 2 274.324 2.881 50 30 CFEALO C=CCn1c(C)nn(C[N@@H+](CC)CC2CC2)c1=S ZINC000069797174 260291702 /nfs/dbraw/zinc/29/17/02/260291702.db2.gz CUWRZQKOHCQJAC-UHFFFAOYSA-N 1 2 266.414 2.598 50 30 CFEALO Cc1[nH]c(/C=C/C(=O)c2ccc3c(c2)CCO3)[nH+]c1C ZINC000585136014 348735613 /nfs/dbraw/zinc/73/56/13/348735613.db2.gz MCVKRARYGTZKRR-GQCTYLIASA-N 1 2 268.316 2.858 50 30 CFEALO N#CC[C@]1(O)CC[N@H+](Cc2csc(C(F)(F)F)c2)C1 ZINC000600168467 350528475 /nfs/dbraw/zinc/52/84/75/350528475.db2.gz YGVGIOIZOQVPAS-NSHDSACASA-N 1 2 290.310 2.617 50 30 CFEALO N#CC[C@]1(O)CC[N@@H+](Cc2csc(C(F)(F)F)c2)C1 ZINC000600168467 350528478 /nfs/dbraw/zinc/52/84/78/350528478.db2.gz YGVGIOIZOQVPAS-NSHDSACASA-N 1 2 290.310 2.617 50 30 CFEALO COc1ccc(C=NNC2=[NH+]CCCCC2)c(OC)c1 ZINC000606443395 351270398 /nfs/dbraw/zinc/27/03/98/351270398.db2.gz VWBBFTXEJVVUKL-UHFFFAOYSA-N 1 2 275.352 2.600 50 30 CFEALO C=C(C)[C@H]1Cc2c(C)nn(-c3cc(C)[nH+]c(C)n3)c2C1 ZINC000000195098 371554440 /nfs/dbraw/zinc/55/44/40/371554440.db2.gz OYERAMFRSOSOCR-ZDUSSCGKSA-N 1 2 268.364 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2.608 50 30 CFEALO N#Cc1ccc(Nc2ccc([NH+]3CCC(O)CC3)cc2)nc1 ZINC000052211172 373442443 /nfs/dbraw/zinc/44/24/43/373442443.db2.gz CYKFDRNSOWWFPZ-UHFFFAOYSA-N 1 2 294.358 2.658 50 30 CFEALO CC(C)OCC(N)=[NH+]OCc1ccc(Cl)s1 ZINC000063460331 373805534 /nfs/dbraw/zinc/80/55/34/373805534.db2.gz PCAAQFRAPJMOID-UHFFFAOYSA-N 1 2 262.762 2.615 50 30 CFEALO N#Cc1ccccc1C[N@H+](CCO)Cc1ccsc1 ZINC000069528179 374072242 /nfs/dbraw/zinc/07/22/42/374072242.db2.gz GNJVVXPUUJAGLQ-UHFFFAOYSA-N 1 2 272.373 2.614 50 30 CFEALO N#Cc1ccccc1C[N@@H+](CCO)Cc1ccsc1 ZINC000069528179 374072250 /nfs/dbraw/zinc/07/22/50/374072250.db2.gz GNJVVXPUUJAGLQ-UHFFFAOYSA-N 1 2 272.373 2.614 50 30 CFEALO COc1ccc(-c2n[nH]cc2C[N@@H+]2CCC[C@@H](C#N)C2)cc1 ZINC000097711793 375579306 /nfs/dbraw/zinc/57/93/06/375579306.db2.gz CNXONCBQPOBKBM-ZDUSSCGKSA-N 1 2 296.374 2.821 50 30 CFEALO COc1ccc(-c2n[nH]cc2C[N@H+]2CCC[C@@H](C#N)C2)cc1 ZINC000097711793 375579309 /nfs/dbraw/zinc/57/93/09/375579309.db2.gz CNXONCBQPOBKBM-ZDUSSCGKSA-N 1 2 296.374 2.821 50 30 CFEALO Cc1[nH+]c2ccccc2n1CCNc1ncccc1C#N ZINC000170101880 379116376 /nfs/dbraw/zinc/11/63/76/379116376.db2.gz SPFONQIKCHPFNS-UHFFFAOYSA-N 1 2 277.331 2.724 50 30 CFEALO N#Cc1cc(Cl)ccc1C[N@H+]1CCCC[C@H]1CO ZINC000186663405 381978011 /nfs/dbraw/zinc/97/80/11/381978011.db2.gz KJIDRUCPXXQTTC-AWEZNQCLSA-N 1 2 264.756 2.558 50 30 CFEALO N#Cc1cc(Cl)ccc1C[N@@H+]1CCCC[C@H]1CO ZINC000186663405 381978017 /nfs/dbraw/zinc/97/80/17/381978017.db2.gz KJIDRUCPXXQTTC-AWEZNQCLSA-N 1 2 264.756 2.558 50 30 CFEALO N#Cc1ccc(C[N@@H+]2CCO[C@H]3CCCC[C@H]32)c(F)c1 ZINC000230251143 382857812 /nfs/dbraw/zinc/85/78/12/382857812.db2.gz TTYOEXKLJPDSJV-CVEARBPZSA-N 1 2 274.339 2.841 50 30 CFEALO N#Cc1ccc(C[N@H+]2CCO[C@H]3CCCC[C@H]32)c(F)c1 ZINC000230251143 382857813 /nfs/dbraw/zinc/85/78/13/382857813.db2.gz TTYOEXKLJPDSJV-CVEARBPZSA-N 1 2 274.339 2.841 50 30 CFEALO N#Cc1ccc(F)c(C[N@@H+]2CCO[C@H]3CCCC[C@H]32)c1 ZINC000230251131 382857844 /nfs/dbraw/zinc/85/78/44/382857844.db2.gz UILXBXZJIOXLHD-CVEARBPZSA-N 1 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/nfs/dbraw/zinc/17/88/84/170178884.db2.gz AQMAWBQAKRHWRD-UHFFFAOYSA-N 1 2 269.352 2.714 50 30 CFEALO Cc1cc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc[nH+]1 ZINC000009367686 170374606 /nfs/dbraw/zinc/37/46/06/170374606.db2.gz OBABGPSRDFOURN-LBPRGKRZSA-N 1 2 281.315 2.668 50 30 CFEALO N#Cc1ccc(C(=O)Nc2ccccc2-n2cc[nH+]c2)cc1 ZINC000045859937 175384973 /nfs/dbraw/zinc/38/49/73/175384973.db2.gz JVDVLXUMSQRJHJ-UHFFFAOYSA-N 1 2 288.310 2.996 50 30 CFEALO C[N@H+](Cc1nnc(C(C)(C)C)o1)Cc1ccc(C#N)cc1 ZINC000046856740 175399658 /nfs/dbraw/zinc/39/96/58/175399658.db2.gz ASYZTFUTIJNSIW-UHFFFAOYSA-N 1 2 284.363 2.871 50 30 CFEALO C[N@@H+](Cc1nnc(C(C)(C)C)o1)Cc1ccc(C#N)cc1 ZINC000046856740 175399659 /nfs/dbraw/zinc/39/96/59/175399659.db2.gz ASYZTFUTIJNSIW-UHFFFAOYSA-N 1 2 284.363 2.871 50 30 CFEALO Cc1cc(NC(=O)/C=C/c2cccc(C#N)c2)cc[nH+]1 ZINC000072281112 176358399 /nfs/dbraw/zinc/35/83/99/176358399.db2.gz LXSMTSWTEBELGX-AATRIKPKSA-N 1 2 263.300 2.914 50 30 CFEALO C=CCn1c(C)nn(C[N@H+](CC)CC2CC2)c1=S ZINC000069797174 260291701 /nfs/dbraw/zinc/29/17/01/260291701.db2.gz CUWRZQKOHCQJAC-UHFFFAOYSA-N 1 2 266.414 2.598 50 30 CFEALO C=CCN(CCc1ccccc1)C(=O)[C@H](C)n1cc[nH+]c1 ZINC000068270222 518773732 /nfs/dbraw/zinc/77/37/32/518773732.db2.gz NARMGTTUPZQPBQ-HNNXBMFYSA-N 1 2 283.375 2.701 50 30 CFEALO FC(F)(F)Oc1ccc(C#CCn2cc[nH+]c2)cc1 ZINC000157388973 534405530 /nfs/dbraw/zinc/40/55/30/534405530.db2.gz MNFQALVCMMVPJQ-UHFFFAOYSA-N 1 2 266.222 2.833 50 30 CFEALO N#CCN1CC[NH+](CCc2ccc(Cl)c(Cl)c2)CC1 ZINC000096487500 230382044 /nfs/dbraw/zinc/38/20/44/230382044.db2.gz XHNKYCBQHCQRNS-UHFFFAOYSA-N 1 2 298.217 2.677 50 30 CFEALO C[C@@]1(C#N)CCCN(C(=O)c2ccccc2-c2[nH]cc[nH+]2)C1 ZINC000584894110 348730114 /nfs/dbraw/zinc/73/01/14/348730114.db2.gz AQWOSKLLNIVAEF-KRWDZBQOSA-N 1 2 294.358 2.843 50 30 CFEALO CC(C)N(C)c1ccc(/C=C\C(=O)c2csnn2)c[nH+]1 ZINC000606443320 351270040 /nfs/dbraw/zinc/27/00/40/351270040.db2.gz PIEWSIVXEGXAMB-XQRVVYSFSA-N 1 2 288.376 2.674 50 30 CFEALO COc1ccc(NN=C(C#N)C(=[NH2+])N2CCCCCC2)cc1 ZINC000002904767 371764333 /nfs/dbraw/zinc/76/43/33/371764333.db2.gz SKSVLXSIXFUYLH-NAJJLZLLSA-N 1 2 299.378 2.840 50 30 CFEALO C[N@H+](CC(=O)Nc1ccccc1C#N)Cc1ccsc1 ZINC000012926660 372001072 /nfs/dbraw/zinc/00/10/72/372001072.db2.gz YFHMMXXBPQFGKF-UHFFFAOYSA-N 1 2 285.372 2.690 50 30 CFEALO C[N@@H+](CC(=O)Nc1ccccc1C#N)Cc1ccsc1 ZINC000012926660 372001075 /nfs/dbraw/zinc/00/10/75/372001075.db2.gz YFHMMXXBPQFGKF-UHFFFAOYSA-N 1 2 285.372 2.690 50 30 CFEALO CC(C)c1nnc(NC(=O)C[NH+]2CCC(C)CC2)s1 ZINC000020028126 372220264 /nfs/dbraw/zinc/22/02/64/372220264.db2.gz MSXNKLWIAFAJQC-UHFFFAOYSA-N 1 2 282.413 2.981 50 30 CFEALO CCCc1nnc(NC(=O)C[N@@H+]2CCC[C@H](C)C2)s1 ZINC000020028130 372220451 /nfs/dbraw/zinc/22/04/51/372220451.db2.gz FZMNNNYQIZFKRX-JTQLQIEISA-N 1 2 282.413 2.811 50 30 CFEALO CCCc1nnc(NC(=O)C[N@H+]2CCC[C@H](C)C2)s1 ZINC000020028130 372220458 /nfs/dbraw/zinc/22/04/58/372220458.db2.gz FZMNNNYQIZFKRX-JTQLQIEISA-N 1 2 282.413 2.811 50 30 CFEALO Cc1oc(NC(=O)[C@H](C)[NH+]2CCCCC2)c(C#N)c1C ZINC000025404137 372298433 /nfs/dbraw/zinc/29/84/33/372298433.db2.gz QMELLBYOWOQKPQ-NSHDSACASA-N 1 2 275.352 2.581 50 30 CFEALO N#Cc1ccccc1C[NH+]1CCN(c2ccccc2O)CC1 ZINC000057312380 373586175 /nfs/dbraw/zinc/58/61/75/373586175.db2.gz URMAAZHAXBUGJF-UHFFFAOYSA-N 1 2 293.370 2.586 50 30 CFEALO CCC[C@@H](NC(=O)c1cccc(C#N)c1)c1[nH+]ccn1C ZINC000067641487 373988147 /nfs/dbraw/zinc/98/81/47/373988147.db2.gz WKBGSJTVQAZKEU-CQSZACIVSA-N 1 2 282.347 2.563 50 30 CFEALO N#Cc1cccc(NC(=O)N[C@@H]2CCC[C@@H]2n2cc[nH+]c2)c1 ZINC000072270817 374237618 /nfs/dbraw/zinc/23/76/18/374237618.db2.gz ZJEJQLCWTGNVRM-CABCVRRESA-N 1 2 295.346 2.670 50 30 CFEALO N#Cc1cccc(-c2ccc(Cn3cc[nH+]c3)cn2)c1 ZINC000084605042 374784158 /nfs/dbraw/zinc/78/41/58/374784158.db2.gz FLZCOZXEATXACZ-UHFFFAOYSA-N 1 2 260.300 2.865 50 30 CFEALO Cc1ccc2c(C=C(O)NC3=[NH+]CCS3)coc2c1C ZINC000089665856 374935138 /nfs/dbraw/zinc/93/51/38/374935138.db2.gz FEVDIKSWYAFHDV-UHFFFAOYSA-N 1 2 288.372 2.811 50 30 CFEALO N#CCC(=O)Nc1ccccc1-c1[nH+]cc2n1CCCC2 ZINC000408522392 380939761 /nfs/dbraw/zinc/93/97/61/380939761.db2.gz IJXUABMWHGDYDF-UHFFFAOYSA-N 1 2 280.331 2.739 50 30 CFEALO N#Cc1ccccc1C[N@@H+]1CCO[C@@H]2CCCC[C@H]21 ZINC000230251111 382857904 /nfs/dbraw/zinc/85/79/04/382857904.db2.gz SXQXYOWYQDTBAX-HZPDHXFCSA-N 1 2 256.349 2.702 50 30 CFEALO N#Cc1ccccc1C[N@H+]1CCO[C@@H]2CCCC[C@H]21 ZINC000230251111 382857906 /nfs/dbraw/zinc/85/79/06/382857906.db2.gz SXQXYOWYQDTBAX-HZPDHXFCSA-N 1 2 256.349 2.702 50 30 CFEALO N[NH+]=C1/C(=C/c2ccccc2Cl)N2CCC1CC2 ZINC000252629924 383423465 /nfs/dbraw/zinc/42/34/65/383423465.db2.gz UQKVQBFJZFLGCL-CSOYLMNJSA-N 1 2 261.756 2.721 50 30 CFEALO CCOc1ccc(/C=N/NC2=[NH+]CCCCC2)cc1 ZINC000003174119 393455142 /nfs/dbraw/zinc/45/51/42/393455142.db2.gz YNWYHEDBZZVZMM-SFQUDFHCSA-N 1 2 259.353 2.981 50 30 CFEALO Cc1nc(CO[NH+]=C(N)c2cccc(Cl)c2)oc1C ZINC000058342460 393624279 /nfs/dbraw/zinc/62/42/79/393624279.db2.gz CUUCUDQWFQEQEC-UHFFFAOYSA-N 1 2 279.727 2.782 50 30 CFEALO Cc1csc(C[NH+]2CCN(c3ccccc3C#N)CC2)n1 ZINC000088593117 135055187 /nfs/dbraw/zinc/05/51/87/135055187.db2.gz LGPLOWARLYPBJU-UHFFFAOYSA-N 1 2 298.415 2.645 50 30 CFEALO C=CC[NH+]1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000020160953 171040941 /nfs/dbraw/zinc/04/09/41/171040941.db2.gz ZUUNRJGZVCWPAA-UHFFFAOYSA-N 1 2 299.201 2.937 50 30 CFEALO C#CCn1c(CCCCCNC(C)=O)[nH+]c2ccccc21 ZINC000020868236 171276635 /nfs/dbraw/zinc/27/66/35/171276635.db2.gz VGLHSOMYLINHST-UHFFFAOYSA-N 1 2 283.375 2.518 50 30 CFEALO O=C(C[NH+]1CCCCC1)Nc1nnc(-c2ccco2)s1 ZINC000033312393 171781414 /nfs/dbraw/zinc/78/14/14/171781414.db2.gz VCDRYKOYZFTHTO-UHFFFAOYSA-N 1 2 292.364 2.872 50 30 CFEALO CC(C)c1[nH+]c2c(n1C)CCN(Cc1ccccc1C#N)C2 ZINC000069513919 278075477 /nfs/dbraw/zinc/07/54/77/278075477.db2.gz JLWWTMOWNSDCMO-UHFFFAOYSA-N 1 2 294.402 2.973 50 30 CFEALO C=C(Br)C[N@@H+](C)[C@@H](C)c1ccncc1 ZINC000096485795 526425072 /nfs/dbraw/zinc/42/50/72/526425072.db2.gz JHBLIHSOTKVXFV-JTQLQIEISA-N 1 2 255.159 2.983 50 30 CFEALO C=C(Br)C[N@H+](C)[C@@H](C)c1ccncc1 ZINC000096485795 526425073 /nfs/dbraw/zinc/42/50/73/526425073.db2.gz JHBLIHSOTKVXFV-JTQLQIEISA-N 1 2 255.159 2.983 50 30 CFEALO C=C(Br)C[N@@H+](C)[C@@H](C)c1cccnc1 ZINC000096485801 526425479 /nfs/dbraw/zinc/42/54/79/526425479.db2.gz PDKLWGQUZNGAHP-JTQLQIEISA-N 1 2 255.159 2.983 50 30 CFEALO C=C(Br)C[N@H+](C)[C@@H](C)c1cccnc1 ZINC000096485801 526425483 /nfs/dbraw/zinc/42/54/83/526425483.db2.gz PDKLWGQUZNGAHP-JTQLQIEISA-N 1 2 255.159 2.983 50 30 CFEALO Cc1cccc(NC=C2C(=O)CC(C)(C)CC2=O)[nH+]1 ZINC000100446532 230391974 /nfs/dbraw/zinc/39/19/74/230391974.db2.gz GQYIMPZQVMJAFB-UHFFFAOYSA-N 1 2 258.321 2.644 50 30 CFEALO C=CCc1c(C)[nH+]c(-c2ccccc2)nc1NCCO ZINC000001866431 346206459 /nfs/dbraw/zinc/20/64/59/346206459.db2.gz LSWYYJYYXMXYHL-UHFFFAOYSA-N 1 2 269.348 2.585 50 30 CFEALO COc1ccc(C=NNC2=[NH+]CCCCC2)cc1OC ZINC000033401842 346311878 /nfs/dbraw/zinc/31/18/78/346311878.db2.gz JIZDZQLYLHONCG-UHFFFAOYSA-N 1 2 275.352 2.600 50 30 CFEALO 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/nfs/dbraw/zinc/04/98/41/170049841.db2.gz REGFPQSDDNAHEX-UHFFFAOYSA-N 1 2 280.324 2.707 50 30 CFEALO Cc1ccc(C[N@@H+](C)[C@H](C)C(=O)Nc2ccc(C#N)cc2)o1 ZINC000007975048 170311020 /nfs/dbraw/zinc/31/10/20/170311020.db2.gz SSQCZTKDEXLRAS-CYBMUJFWSA-N 1 2 297.358 2.919 50 30 CFEALO Cc1ccc(C[N@H+](C)[C@H](C)C(=O)Nc2ccc(C#N)cc2)o1 ZINC000007975048 170311022 /nfs/dbraw/zinc/31/10/22/170311022.db2.gz SSQCZTKDEXLRAS-CYBMUJFWSA-N 1 2 297.358 2.919 50 30 CFEALO N#Cc1ccc(NC(=O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000009996291 170393749 /nfs/dbraw/zinc/39/37/49/170393749.db2.gz JWCSDNODLHVROS-UHFFFAOYSA-N 1 2 291.354 2.555 50 30 CFEALO N#Cc1ccc(NC(=O)C[N@H+]2CCc3ccccc3C2)cc1 ZINC000009996291 170393751 /nfs/dbraw/zinc/39/37/51/170393751.db2.gz JWCSDNODLHVROS-UHFFFAOYSA-N 1 2 291.354 2.555 50 30 CFEALO Cc1[nH+]c2ccccc2n1CCNc1ccc(C#N)cn1 ZINC000012629088 170501286 /nfs/dbraw/zinc/50/12/86/170501286.db2.gz JHFGZBTVHZBSLS-UHFFFAOYSA-N 1 2 277.331 2.724 50 30 CFEALO Cc1nnc(NC(=O)[C@@H](C)[NH+]2CCC(C)CC2)s1 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CC(C)Cc1noc(C[N@@H+](C)Cc2cccc(C#N)c2)n1 ZINC000026329666 372318013 /nfs/dbraw/zinc/31/80/13/372318013.db2.gz LBJMCRYTOMBVCE-UHFFFAOYSA-N 1 2 284.363 2.772 50 30 CFEALO CN(C)c1ccc(CNc2ccccc2C#N)c[nH+]1 ZINC000032830020 372466964 /nfs/dbraw/zinc/46/69/64/372466964.db2.gz JGRAVLOLAXJAAS-UHFFFAOYSA-N 1 2 252.321 2.631 50 30 CFEALO N#Cc1ccsc1NC(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000034859817 372516868 /nfs/dbraw/zinc/51/68/68/372516868.db2.gz LHRSUUGRKDZWIA-UHFFFAOYSA-N 1 2 297.383 2.617 50 30 CFEALO N#Cc1ccsc1NC(=O)C[N@H+]1CCc2ccccc2C1 ZINC000034859817 372516872 /nfs/dbraw/zinc/51/68/72/372516872.db2.gz LHRSUUGRKDZWIA-UHFFFAOYSA-N 1 2 297.383 2.617 50 30 CFEALO C[C@]([NH3+])(C#N)CCc1ccc(Br)cc1 ZINC000041323006 372830473 /nfs/dbraw/zinc/83/04/73/372830473.db2.gz MOZLHXBGAIPYEG-LLVKDONJSA-N 1 2 253.143 2.623 50 30 CFEALO C=C(Br)C[N@H+](C)C[C@H](O)c1ccc(F)cc1 ZINC000071909973 374230242 /nfs/dbraw/zinc/23/02/42/374230242.db2.gz ZMDTUHKYASGAKX-LBPRGKRZSA-N 1 2 288.160 2.700 50 30 CFEALO C=C(Br)C[N@@H+](C)C[C@H](O)c1ccc(F)cc1 ZINC000071909973 374230248 /nfs/dbraw/zinc/23/02/48/374230248.db2.gz ZMDTUHKYASGAKX-LBPRGKRZSA-N 1 2 288.160 2.700 50 30 CFEALO C[N@H+](CCOc1ccccc1C#N)Cc1ncc(C2CC2)o1 ZINC000089346404 374896537 /nfs/dbraw/zinc/89/65/37/374896537.db2.gz VCSBNOPJKALKIF-UHFFFAOYSA-N 1 2 297.358 2.934 50 30 CFEALO C[N@@H+](CCOc1ccccc1C#N)Cc1ncc(C2CC2)o1 ZINC000089346404 374896540 /nfs/dbraw/zinc/89/65/40/374896540.db2.gz VCSBNOPJKALKIF-UHFFFAOYSA-N 1 2 297.358 2.934 50 30 CFEALO Cc1cc([NH2+]CC(C)(C)CCC#N)ccc1-n1cnnn1 ZINC000089591460 374926310 /nfs/dbraw/zinc/92/63/10/374926310.db2.gz TUSLMWXVOUYQBI-UHFFFAOYSA-N 1 2 284.367 2.713 50 30 CFEALO COC(=O)[C@@H]([NH2+]C1CCCCC1)c1cccc(C#N)c1 ZINC000095425677 375442293 /nfs/dbraw/zinc/44/22/93/375442293.db2.gz JJQXXOLCLAZFBJ-HNNXBMFYSA-N 1 2 272.348 2.695 50 30 CFEALO C[C@H](C#N)N1CC[NH+]([C@H](C)c2ccc(F)cc2F)CC1 ZINC000097372024 375551423 /nfs/dbraw/zinc/55/14/23/375551423.db2.gz QMKDAFXYLNIRJY-VXGBXAGGSA-N 1 2 279.334 2.555 50 30 CFEALO COc1ccc(/C=[NH+]/C[C@H](O)c2ccccc2)cc1 ZINC000000244694 169585321 /nfs/dbraw/zinc/58/53/21/169585321.db2.gz CAGMSXRZMNJGMT-KTZOAPACSA-N 1 2 255.317 2.848 50 30 CFEALO CN(C)c1ccc(-c2cc(C#N)n(C(F)F)c2)c[nH+]1 ZINC000426683762 383409294 /nfs/dbraw/zinc/40/92/94/383409294.db2.gz HAIASNLGSMPQHK-UHFFFAOYSA-N 1 2 262.263 2.883 50 30 CFEALO Cc1nc(N2CCC(Oc3ccc(C#N)cc3)CC2)cc[nH+]1 ZINC000266357272 384156409 /nfs/dbraw/zinc/15/64/09/384156409.db2.gz KFAHZJNAVSOGHJ-UHFFFAOYSA-N 1 2 294.358 2.705 50 30 CFEALO Cc1nsc(NCCCNc2cccc[nH+]2)c1C#N ZINC000283645987 385483759 /nfs/dbraw/zinc/48/37/59/385483759.db2.gz UYVMGALTWLSANJ-UHFFFAOYSA-N 1 2 273.365 2.632 50 30 CFEALO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)Cc1ccco1 ZINC000008197327 170323989 /nfs/dbraw/zinc/32/39/89/170323989.db2.gz PWWQYGGDRHPHDD-GFCCVEGCSA-N 1 2 283.331 2.610 50 30 CFEALO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)Cc1ccco1 ZINC000008197327 170323991 /nfs/dbraw/zinc/32/39/91/170323991.db2.gz PWWQYGGDRHPHDD-GFCCVEGCSA-N 1 2 283.331 2.610 50 30 CFEALO C=CCSc1nc2sc3c(c2c(N)n1)CC[N@@H+](C)C3 ZINC000020393633 171181148 /nfs/dbraw/zinc/18/11/48/171181148.db2.gz DWDUIWZRQMBLOA-UHFFFAOYSA-N 1 2 292.433 2.540 50 30 CFEALO C=CCSc1nc2sc3c(c2c(N)n1)CC[N@H+](C)C3 ZINC000020393633 171181150 /nfs/dbraw/zinc/18/11/50/171181150.db2.gz DWDUIWZRQMBLOA-UHFFFAOYSA-N 1 2 292.433 2.540 50 30 CFEALO CCOc1ccc2oc(=O)cc(C[N@H+](C)CCC#N)c2c1 ZINC000020446826 171206632 /nfs/dbraw/zinc/20/66/32/171206632.db2.gz WNNMSNSJYJHHKO-UHFFFAOYSA-N 1 2 286.331 2.537 50 30 CFEALO CCOc1ccc2oc(=O)cc(C[N@@H+](C)CCC#N)c2c1 ZINC000020446826 171206634 /nfs/dbraw/zinc/20/66/34/171206634.db2.gz WNNMSNSJYJHHKO-UHFFFAOYSA-N 1 2 286.331 2.537 50 30 CFEALO N#Cc1c(F)cccc1NCc1ccc(-n2cc[nH+]c2)nc1 ZINC000022136166 171355206 /nfs/dbraw/zinc/35/52/06/171355206.db2.gz VFGLQIPNQUXRBK-UHFFFAOYSA-N 1 2 293.305 2.890 50 30 CFEALO C#CC[N@H+]1CCCC[C@@H]1C(=O)Nc1cccc(C)c1C ZINC000040134922 174194098 /nfs/dbraw/zinc/19/40/98/174194098.db2.gz DBVLIRUFBUIFEZ-MRXNPFEDSA-N 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N#CCC[NH+]1CCC([C@@H](O)c2ccc(Cl)cc2)CC1 ZINC000067401123 526459334 /nfs/dbraw/zinc/45/93/34/526459334.db2.gz NFSQRBHOFZUGNF-HNNXBMFYSA-N 1 2 278.783 2.999 50 30 CFEALO CCc1ccc([C@@H]2C[N@H+](CCCC#N)CCO2)cc1 ZINC000190293636 536192377 /nfs/dbraw/zinc/19/23/77/536192377.db2.gz JXFQZSYZVCPHRA-INIZCTEOSA-N 1 2 258.365 2.926 50 30 CFEALO CCc1ccc([C@@H]2C[N@@H+](CCCC#N)CCO2)cc1 ZINC000190293636 536192379 /nfs/dbraw/zinc/19/23/79/536192379.db2.gz JXFQZSYZVCPHRA-INIZCTEOSA-N 1 2 258.365 2.926 50 30 CFEALO N#CCC[N@H+](Cc1ccc(Cl)nc1)C1CCOCC1 ZINC000072665747 260163548 /nfs/dbraw/zinc/16/35/48/260163548.db2.gz ASPOHGLXHWFHCP-UHFFFAOYSA-N 1 2 279.771 2.630 50 30 CFEALO C[C@@]1(C#N)CCC[N@H+](Cc2ccc3c(c2)CCO3)C1 ZINC000612406841 351816293 /nfs/dbraw/zinc/81/62/93/351816293.db2.gz VKWSQDKIFJRIIA-INIZCTEOSA-N 1 2 256.349 2.747 50 30 CFEALO C[C@@]1(C#N)CCC[N@@H+](Cc2ccc3c(c2)CCO3)C1 ZINC000612406841 351816298 /nfs/dbraw/zinc/81/62/98/351816298.db2.gz VKWSQDKIFJRIIA-INIZCTEOSA-N 1 2 256.349 2.747 50 30 CFEALO C[C@@H](CNc1ccc(F)cc1C#N)Cn1cc[nH+]c1 ZINC000091454410 540396402 /nfs/dbraw/zinc/39/64/02/540396402.db2.gz DSRQZJPVJMZYOY-NSHDSACASA-N 1 2 258.300 2.642 50 30 CFEALO C=CCN1C(=O)C2(CCCCC2)[NH2+]C12CCSCC2 ZINC000095403393 540724877 /nfs/dbraw/zinc/72/48/77/540724877.db2.gz JDUBRUWQMBOLII-UHFFFAOYSA-N 1 2 280.437 2.530 50 30 CFEALO N#Cc1c2c(sc1NC(=O)C[NH+]1CCCCC1)CCC2 ZINC000000090017 371528051 /nfs/dbraw/zinc/52/80/51/371528051.db2.gz KPLSQHSAPPJSKW-UHFFFAOYSA-N 1 2 289.404 2.533 50 30 CFEALO Clc1ccc(CN=Nc2ccc(-n3cc[nH+]c3)nn2)cc1 ZINC000003893565 371823992 /nfs/dbraw/zinc/82/39/92/371823992.db2.gz NADSZPWCMNHALU-RQZCQDPDSA-N 1 2 298.737 2.762 50 30 CFEALO C=CCC(=O)NCc1ccc[nH+]c1N(C)Cc1ccccc1 ZINC000012580863 371975949 /nfs/dbraw/zinc/97/59/49/371975949.db2.gz WZTYMYDAGRZGKF-UHFFFAOYSA-N 1 2 295.386 2.910 50 30 CFEALO C=CC[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000013322743 372023140 /nfs/dbraw/zinc/02/31/40/372023140.db2.gz XQTYCZJGYBAPDI-UHFFFAOYSA-N 1 2 279.771 2.676 50 30 CFEALO C[C@@H](C#N)Sc1nc(=[NH2+])c2c3c(sc2[nH]1)CCCC3 ZINC000014093105 372058915 /nfs/dbraw/zinc/05/89/15/372058915.db2.gz RPNGVSHMMVYOSF-ZETCQYMHSA-N 1 2 290.417 2.987 50 30 CFEALO COc1ccc(OC)c([C@@H](C)[NH2+]C[C@H](C#N)CCC#N)c1 ZINC000026715393 372328004 /nfs/dbraw/zinc/32/80/04/372328004.db2.gz SKGHCSPIYMAQDG-OLZOCXBDSA-N 1 2 287.363 2.798 50 30 CFEALO CC(C)(C)[C@@H](Cn1cc[nH+]c1)NC(=O)c1cccc(C#N)c1 ZINC000064441067 373823304 /nfs/dbraw/zinc/82/33/04/373823304.db2.gz UEAYATUMVMIAFC-OAHLLOKOSA-N 1 2 296.374 2.599 50 30 CFEALO N#CC1(C(=O)N2CCC[C@@H](n3cc[nH+]c3)C2)CCCCC1 ZINC000069807989 374097748 /nfs/dbraw/zinc/09/77/48/374097748.db2.gz CHNMIBOIWGAZTI-CQSZACIVSA-N 1 2 286.379 2.521 50 30 CFEALO N#Cc1ccc(NCc2cc[nH+]c(N3CCCCC3)c2)nc1 ZINC000071811143 374225780 /nfs/dbraw/zinc/22/57/80/374225780.db2.gz HNQKTWPSSFMIFJ-UHFFFAOYSA-N 1 2 293.374 2.951 50 30 CFEALO COC(=O)C[N@H+](Cc1ccccc1)Cc1ccc(C#N)cc1 ZINC000095369383 375423844 /nfs/dbraw/zinc/42/38/44/375423844.db2.gz 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Cc1ccc(C(=O)ONC(=[NH2+])c2cccnc2)c(Cl)c1 ZINC000018161832 260111967 /nfs/dbraw/zinc/11/19/67/260111967.db2.gz HLQSSMDVOAHPSA-UHFFFAOYSA-N 1 2 289.722 2.521 50 30 CFEALO N#CCC[N@@H+](Cc1ccc(Cl)nc1)C1CCOCC1 ZINC000072665747 260163547 /nfs/dbraw/zinc/16/35/47/260163547.db2.gz ASPOHGLXHWFHCP-UHFFFAOYSA-N 1 2 279.771 2.630 50 30 CFEALO Cc1cccn2cc(CC(=O)NC3(C#N)CCCCC3)[nH+]c12 ZINC000071792662 260273781 /nfs/dbraw/zinc/27/37/81/260273781.db2.gz YFROBOOTEBBDDX-UHFFFAOYSA-N 1 2 296.374 2.528 50 30 CFEALO CCCc1occc1C(=O)NC(C)(C)C[NH+]1CCOCC1 ZINC000331325233 264190586 /nfs/dbraw/zinc/19/05/86/264190586.db2.gz GAVVJRAPCBNSGY-UHFFFAOYSA-N 1 2 294.395 2.648 50 30 CFEALO CN(C)C=[NH+]c1ncc2c3ccccc3[nH]c2c1C#N ZINC000018101533 276749068 /nfs/dbraw/zinc/74/90/68/276749068.db2.gz KUPSOXXZCYNFRY-GIJQJNRQSA-N 1 2 263.304 2.809 50 30 CFEALO C[N@@H+]1CCc2c(C#N)c(Cl)nc(N3CCCCC3)c2C1 ZINC000013756639 277186790 /nfs/dbraw/zinc/18/67/90/277186790.db2.gz XDVWRWMIZUYFNV-UHFFFAOYSA-N 1 2 290.798 2.585 50 30 CFEALO C[N@H+]1CCc2c(C#N)c(Cl)nc(N3CCCCC3)c2C1 ZINC000013756639 277186792 /nfs/dbraw/zinc/18/67/92/277186792.db2.gz XDVWRWMIZUYFNV-UHFFFAOYSA-N 1 2 290.798 2.585 50 30 CFEALO CC(C)(C)c1ccc(/C=[NH+]/[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000016742057 277265984 /nfs/dbraw/zinc/26/59/84/277265984.db2.gz IXURPIJRNRZIGE-DWKHYPNZSA-N 1 2 279.405 2.590 50 30 CFEALO COc1ccccc1CO[NH+]=C(N)c1ccc(F)cc1 ZINC000083980339 650770798 /nfs/dbraw/zinc/77/07/98/650770798.db2.gz OAFAUQCWPAGZGP-UHFFFAOYSA-N 1 2 274.295 2.671 50 30 CFEALO NC(=[NH+]OCCc1ccc(F)c(F)c1)c1ccccc1 ZINC000095444418 650973089 /nfs/dbraw/zinc/97/30/89/650973089.db2.gz NYVXEKCWCVVDEV-UHFFFAOYSA-N 1 2 276.286 2.844 50 30 CFEALO NC(=[NH2+])Nc1nc2ccc(Oc3ccccc3)cc2s1 ZINC000085389200 179047960 /nfs/dbraw/zinc/04/79/60/179047960.db2.gz VFIZKKOVKGMZBQ-UHFFFAOYSA-N 1 2 284.344 2.994 50 30 CFEALO C[C@H]1C[N@H+](Cc2cc(C#N)cs2)C(C)(C)CO1 ZINC000097376906 347709720 /nfs/dbraw/zinc/70/97/20/347709720.db2.gz UPPJSEFAQHPSKM-JTQLQIEISA-N 1 2 250.367 2.619 50 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272.392 2.510 50 30 CFEALO CCc1nnc(NC(=O)[C@H](C)[NH+]2CCC(C)CC2)s1 ZINC000020019001 372220286 /nfs/dbraw/zinc/22/02/86/372220286.db2.gz TUHVFJAFDUEAJB-JTQLQIEISA-N 1 2 282.413 2.809 50 30 CFEALO N#CCC[C@H](C#N)Cn1c[nH+]c2cc(F)c(F)cc21 ZINC000025257578 372294071 /nfs/dbraw/zinc/29/40/71/372294071.db2.gz DWPIDPPAVZHBBW-SECBINFHSA-N 1 2 260.247 2.758 50 30 CFEALO CCc1nnc(NC(=O)[C@H](C)[N@@H+]2CCC[C@H](C)C2)s1 ZINC000036247469 372568692 /nfs/dbraw/zinc/56/86/92/372568692.db2.gz JTHPBHCPLODYQJ-UWVGGRQHSA-N 1 2 282.413 2.809 50 30 CFEALO CCc1nnc(NC(=O)[C@H](C)[N@H+]2CCC[C@H](C)C2)s1 ZINC000036247469 372568694 /nfs/dbraw/zinc/56/86/94/372568694.db2.gz JTHPBHCPLODYQJ-UWVGGRQHSA-N 1 2 282.413 2.809 50 30 CFEALO C=CC[NH+](CC=C)Cc1nc(-c2ccccc2OC)no1 ZINC000040473182 372781148 /nfs/dbraw/zinc/78/11/48/372781148.db2.gz LDBAAUDXUOSWKW-UHFFFAOYSA-N 1 2 285.347 2.919 50 30 CFEALO C[C@H](c1ccccc1Cl)[NH+]1CCN(CC#N)CC1 ZINC000046512145 373056854 /nfs/dbraw/zinc/05/68/54/373056854.db2.gz 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/nfs/dbraw/zinc/31/50/36/177315036.db2.gz USQRUHQHWCQLOC-UHFFFAOYSA-N 1 2 262.272 2.931 50 30 CFEALO [NH2+]=C(NOC(=O)CCC1CCCCC1)c1cccnc1 ZINC000004845514 260016454 /nfs/dbraw/zinc/01/64/54/260016454.db2.gz RSJNDHOLJHYVIZ-UHFFFAOYSA-N 1 2 275.352 2.606 50 30 CFEALO CC(=O)N=C1C=CC(=C/C=C2\C=CC=C[N@H+]2C)C=C1 ZINC000367628669 262024042 /nfs/dbraw/zinc/02/40/42/262024042.db2.gz SEVVCHVCBMJWBP-VZIJXIJYSA-N 1 2 252.317 2.926 50 30 CFEALO CC(=O)N=C1C=CC(=C/C=C2\C=CC=C[N@@H+]2C)C=C1 ZINC000367628669 262024044 /nfs/dbraw/zinc/02/40/44/262024044.db2.gz SEVVCHVCBMJWBP-VZIJXIJYSA-N 1 2 252.317 2.926 50 30 CFEALO Cc1ccc(C(=O)ONC(=[NH2+])c2ccncc2)c(Cl)c1 ZINC000004318706 230368842 /nfs/dbraw/zinc/36/88/42/230368842.db2.gz QJBCERXNUFUXNW-UHFFFAOYSA-N 1 2 289.722 2.521 50 30 CFEALO [NH2+]=C(NOC(=O)CCC1CCCCC1)c1ccncc1 ZINC000004560218 230368868 /nfs/dbraw/zinc/36/88/68/230368868.db2.gz WPYATOGOHNDEPV-UHFFFAOYSA-N 1 2 275.352 2.606 50 30 CFEALO Cc1cc(NC(=O)/C=C\c2cccc(C#N)c2)cc[nH+]1 ZINC000096034969 185068280 /nfs/dbraw/zinc/06/82/80/185068280.db2.gz LXSMTSWTEBELGX-WAYWQWQTSA-N 1 2 263.300 2.914 50 30 CFEALO CCc1nn(C)cc1C[N@H+](C)Cc1cc(C#N)ccc1F ZINC000097033781 185156055 /nfs/dbraw/zinc/15/60/55/185156055.db2.gz WTZRRXRMFYXWPP-UHFFFAOYSA-N 1 2 286.354 2.625 50 30 CFEALO CCc1nn(C)cc1C[N@@H+](C)Cc1cc(C#N)ccc1F ZINC000097033781 185156056 /nfs/dbraw/zinc/15/60/56/185156056.db2.gz WTZRRXRMFYXWPP-UHFFFAOYSA-N 1 2 286.354 2.625 50 30 CFEALO Cc1cc(N)nc(S[C@@H](C#N)C2CCCCC2)[nH+]1 ZINC000071908670 346923545 /nfs/dbraw/zinc/92/35/45/346923545.db2.gz KWMYJQQGQNUBKO-NSHDSACASA-N 1 2 262.382 2.932 50 30 CFEALO N#CC1CC[NH+](Cc2ccc(Br)o2)CC1 ZINC000079840589 260177559 /nfs/dbraw/zinc/17/75/59/260177559.db2.gz BHOWLUVDELQGKU-UHFFFAOYSA-N 1 2 269.142 2.778 50 30 CFEALO C#CC[N@@H+](C)CC(=O)N[C@@H](C)c1ccc(CC(C)C)cc1 ZINC000170611967 348056899 /nfs/dbraw/zinc/05/68/99/348056899.db2.gz KTNVVLVIXVNRNE-HNNXBMFYSA-N 1 2 286.419 2.627 50 30 CFEALO C#CC[N@H+](C)CC(=O)N[C@@H](C)c1ccc(CC(C)C)cc1 ZINC000170611967 348056900 /nfs/dbraw/zinc/05/69/00/348056900.db2.gz KTNVVLVIXVNRNE-HNNXBMFYSA-N 1 2 286.419 2.627 50 30 CFEALO CCN(CC)C(=[NH2+])C(C#N)=NNc1ccc(C)cc1 ZINC000004482208 371858765 /nfs/dbraw/zinc/85/87/65/371858765.db2.gz MWAVANUKKAQYMB-ZMERPEMGSA-N 1 2 257.341 2.606 50 30 CFEALO Cc1cc(N)nc(SCc2cn3ccccc3c2C#N)[nH+]1 ZINC000010323378 371906842 /nfs/dbraw/zinc/90/68/42/371906842.db2.gz IKCHKRSCBVQPFZ-UHFFFAOYSA-N 1 2 295.371 2.784 50 30 CFEALO COc1cccc(C[N@H+](C)C[C@@H](C#N)CCC#N)c1OC ZINC000032514481 372443410 /nfs/dbraw/zinc/44/34/10/372443410.db2.gz IRAXYYBRLNDWCD-CYBMUJFWSA-N 1 2 287.363 2.579 50 30 CFEALO COc1cccc(C[N@@H+](C)C[C@@H](C#N)CCC#N)c1OC ZINC000032514481 372443413 /nfs/dbraw/zinc/44/34/13/372443413.db2.gz IRAXYYBRLNDWCD-CYBMUJFWSA-N 1 2 287.363 2.579 50 30 CFEALO N#Cc1cccnc1NCc1cn2cc(Cl)ccc2[nH+]1 ZINC000042677873 372943685 /nfs/dbraw/zinc/94/36/85/372943685.db2.gz TWXYOATUNIBJAY-UHFFFAOYSA-N 1 2 283.722 2.866 50 30 CFEALO N#Cc1cccc(NC(=O)N[C@H]2CCC[C@H]2n2cc[nH+]c2)c1 ZINC000072270820 374237451 /nfs/dbraw/zinc/23/74/51/374237451.db2.gz ZJEJQLCWTGNVRM-LSDHHAIUSA-N 1 2 295.346 2.670 50 30 CFEALO CC#CCn1cc[nH+]c1-c1cncc(Br)c1 ZINC000097144711 375529945 /nfs/dbraw/zinc/52/99/45/375529945.db2.gz CUCSRJGAJNMVMQ-UHFFFAOYSA-N 1 2 276.137 2.731 50 30 CFEALO COc1cccc(CC2CC[NH+]([C@H](C)C#N)CC2)c1 ZINC000097086247 375513302 /nfs/dbraw/zinc/51/33/02/375513302.db2.gz TXXOWCSQCLASOI-CYBMUJFWSA-N 1 2 258.365 2.862 50 30 CFEALO N#Cc1nc(NCc2ccc(N)[nH+]c2)ccc1C(F)(F)F ZINC000225697100 382820647 /nfs/dbraw/zinc/82/06/47/382820647.db2.gz WQYCIQGKVLLBBX-UHFFFAOYSA-N 1 2 293.252 2.561 50 30 CFEALO N#Cc1ccccc1C[N@@H+]1CCO[C@H]2CCCC[C@H]21 ZINC000230251116 382857910 /nfs/dbraw/zinc/85/79/10/382857910.db2.gz SXQXYOWYQDTBAX-CVEARBPZSA-N 1 2 256.349 2.702 50 30 CFEALO N#Cc1ccccc1C[N@H+]1CCO[C@H]2CCCC[C@H]21 ZINC000230251116 382857912 /nfs/dbraw/zinc/85/79/12/382857912.db2.gz SXQXYOWYQDTBAX-CVEARBPZSA-N 1 2 256.349 2.702 50 30 CFEALO CCn1ccc(C[NH+]2CCC(C#N)(c3ccccc3)CC2)n1 ZINC000244874432 382994085 /nfs/dbraw/zinc/99/40/85/382994085.db2.gz XBDLYIZDYMCNJE-UHFFFAOYSA-N 1 2 294.402 2.960 50 30 CFEALO Cc1cc(NC[C@H]2CSc3ccccc32)c(C#N)c[nH+]1 ZINC000425271575 383354926 /nfs/dbraw/zinc/35/49/26/383354926.db2.gz VKDDGYGRZNXFDT-ZDUSSCGKSA-N 1 2 281.384 2.985 50 30 CFEALO N#Cc1ccccc1C[N@@H+]1CCO[C@H]2CCCC[C@@H]21 ZINC000042251319 393551385 /nfs/dbraw/zinc/55/13/85/393551385.db2.gz SXQXYOWYQDTBAX-HOTGVXAUSA-N 1 2 256.349 2.702 50 30 CFEALO N#Cc1ccccc1C[N@H+]1CCO[C@H]2CCCC[C@@H]21 ZINC000042251319 393551387 /nfs/dbraw/zinc/55/13/87/393551387.db2.gz SXQXYOWYQDTBAX-HOTGVXAUSA-N 1 2 256.349 2.702 50 30 CFEALO N#Cc1ccc(CO[NH+]=C(N)COc2ccccc2)c(F)c1 ZINC000054193373 393619169 /nfs/dbraw/zinc/61/91/69/393619169.db2.gz ROPFETBIQOABEO-UHFFFAOYSA-N 1 2 299.305 2.565 50 30 CFEALO CCc1ccc([C@H]2COCC[N@@H+]2CCCCC#N)o1 ZINC000096413001 393825186 /nfs/dbraw/zinc/82/51/86/393825186.db2.gz PPFWYDWWODHJIO-CQSZACIVSA-N 1 2 262.353 2.909 50 30 CFEALO CCc1ccc([C@H]2COCC[N@H+]2CCCCC#N)o1 ZINC000096413001 393825191 /nfs/dbraw/zinc/82/51/91/393825191.db2.gz PPFWYDWWODHJIO-CQSZACIVSA-N 1 2 262.353 2.909 50 30 CFEALO CN(C)c1[nH+]cccc1CNc1snc(Cl)c1C#N ZINC000044975932 397571234 /nfs/dbraw/zinc/57/12/34/397571234.db2.gz LPBYFZORYRMRDH-UHFFFAOYSA-N 1 2 293.783 2.741 50 30 CFEALO CN(C)/C=[NH+]/c1nc(-c2ccc3c(c2)OCO3)cs1 ZINC000020392395 171180161 /nfs/dbraw/zinc/18/01/61/171180161.db2.gz AHYPQQDJTFMEJW-VGOFMYFVSA-N 1 2 275.333 2.760 50 30 CFEALO C#CC[N@H+]1CCCC[C@@H]1C(=O)Nc1ccc2oc(C)nc2c1 ZINC000040135213 174193935 /nfs/dbraw/zinc/19/39/35/174193935.db2.gz NCTWXWOQBPZCMU-OAHLLOKOSA-N 1 2 297.358 2.562 50 30 CFEALO C#CC[N@@H+]1CCCC[C@@H]1C(=O)Nc1ccc2oc(C)nc2c1 ZINC000040135213 174193936 /nfs/dbraw/zinc/19/39/36/174193936.db2.gz NCTWXWOQBPZCMU-OAHLLOKOSA-N 1 2 297.358 2.562 50 30 CFEALO Cc1c([C@@H]2CC2(C)C)nc(N)c(C#N)c1-c1c[nH]c[nH+]1 ZINC000071661950 280253326 /nfs/dbraw/zinc/25/33/26/280253326.db2.gz PTAJFGZJRHCQHR-JTQLQIEISA-N 1 2 267.336 2.748 50 30 CFEALO C=CC[NH+]1CCN(C(=O)c2csc3c2CCCC3)CC1 ZINC000055062687 518865715 /nfs/dbraw/zinc/86/57/15/518865715.db2.gz WQHHVOWBDIJCRE-UHFFFAOYSA-N 1 2 290.432 2.571 50 30 CFEALO CN(C)/C=[NH+]/c1ncc2c(c1C#N)Nc1ccccc1C2 ZINC000015724551 346236560 /nfs/dbraw/zinc/23/65/60/346236560.db2.gz CYFUKHWFKISTKQ-VXLYETTFSA-N 1 2 277.331 2.822 50 30 CFEALO Cc1[nH]c(C[N@@H+](C)Cc2nc3ccccc3[nH]2)cc1C#N ZINC000584890639 348728810 /nfs/dbraw/zinc/72/88/10/348728810.db2.gz FYPSPLVNPVYIBN-UHFFFAOYSA-N 1 2 279.347 2.703 50 30 CFEALO Cc1[nH]c(C[N@H+](C)Cc2nc3ccccc3[nH]2)cc1C#N ZINC000584890639 348728815 /nfs/dbraw/zinc/72/88/15/348728815.db2.gz FYPSPLVNPVYIBN-UHFFFAOYSA-N 1 2 279.347 2.703 50 30 CFEALO CC(C)N(C)c1ccc(/C=C/C(=O)c2ncco2)c[nH+]1 ZINC000585135958 348735654 /nfs/dbraw/zinc/73/56/54/348735654.db2.gz KLMJEPJXBMRPCX-GQCTYLIASA-N 1 2 271.320 2.810 50 30 CFEALO C#Cc1cccc(NC(=O)c2ccc(-n3cc[nH+]c3)nc2)c1 ZINC000012544302 540966331 /nfs/dbraw/zinc/96/63/31/540966331.db2.gz XDMXJATWOLJUAR-UHFFFAOYSA-N 1 2 288.310 2.501 50 30 CFEALO C(#CC[NH+]1CCOCC1)COc1cccc2ccccc21 ZINC000016623786 372114936 /nfs/dbraw/zinc/11/49/36/372114936.db2.gz VJZIJDXFCZGNLS-UHFFFAOYSA-N 1 2 281.355 2.554 50 30 CFEALO CC(C)(C)c1ccc(C(=O)ONC(=[NH2+])c2ccncc2)cc1 ZINC000018173017 372141262 /nfs/dbraw/zinc/14/12/62/372141262.db2.gz JEWPDHDEDXFRHE-UHFFFAOYSA-N 1 2 297.358 2.856 50 30 CFEALO Cc1ncc(C[N@@H+](C)Cc2ccccc2C#N)s1 ZINC000047258962 373083935 /nfs/dbraw/zinc/08/39/35/373083935.db2.gz MRVFCWVMIOWVSK-UHFFFAOYSA-N 1 2 257.362 2.955 50 30 CFEALO Cc1ncc(C[N@H+](C)Cc2ccccc2C#N)s1 ZINC000047258962 373083945 /nfs/dbraw/zinc/08/39/45/373083945.db2.gz MRVFCWVMIOWVSK-UHFFFAOYSA-N 1 2 257.362 2.955 50 30 CFEALO CCc1[nH]c(C)c(-c2cc(C(C)C)nc(N)c2C#N)[nH+]1 ZINC000067724800 373997579 /nfs/dbraw/zinc/99/75/79/373997579.db2.gz DLGDOBXZTUUASS-UHFFFAOYSA-N 1 2 269.352 2.920 50 30 CFEALO CC(C)O[NH+]=C(N)c1cccc(OCc2cccnc2)c1 ZINC000095964934 375464804 /nfs/dbraw/zinc/46/48/04/375464804.db2.gz WNCFYJRAPMLWDO-UHFFFAOYSA-N 1 2 285.347 2.706 50 30 CFEALO Cc1cc(C[N@@H+]2CCCN(c3ccccc3C#N)CC2)no1 ZINC000095350328 375418076 /nfs/dbraw/zinc/41/80/76/375418076.db2.gz UIINEAPNTGAICE-UHFFFAOYSA-N 1 2 296.374 2.567 50 30 CFEALO Cc1cc(C[N@H+]2CCCN(c3ccccc3C#N)CC2)no1 ZINC000095350328 375418081 /nfs/dbraw/zinc/41/80/81/375418081.db2.gz UIINEAPNTGAICE-UHFFFAOYSA-N 1 2 296.374 2.567 50 30 CFEALO CC([NH2+]N(C)c1ccccc1)=C1C(=O)CC(C)(C)CC1=O ZINC000100585989 375625247 /nfs/dbraw/zinc/62/52/47/375625247.db2.gz AQRGDRCGEMWKLO-UHFFFAOYSA-N 1 2 286.375 2.860 50 30 CFEALO Cc1nnsc1C[NH+]1CCC(C#N)(c2ccccc2)CC1 ZINC000244735147 382991186 /nfs/dbraw/zinc/99/11/86/382991186.db2.gz NTMAQKHCLJLOEJ-UHFFFAOYSA-N 1 2 298.415 2.904 50 30 CFEALO CCC(=O)N=C1[NH+]=C2C=CC=CN2Cc2ccccc21 ZINC000254817908 383471350 /nfs/dbraw/zinc/47/13/50/383471350.db2.gz BFPQIUOULNYIGX-UHFFFAOYSA-N 1 2 265.316 2.667 50 30 CFEALO CC(C)c1nnc(CO[NH+]=C(N)c2cccc(Cl)c2)o1 ZINC000079110495 393715391 /nfs/dbraw/zinc/71/53/91/393715391.db2.gz VSSXDMXJAZSASR-UHFFFAOYSA-N 1 2 294.742 2.684 50 30 CFEALO C[N@H+](CC(=O)Nc1ccc(C#N)cc1)Cc1ccsc1 ZINC000007926917 170308345 /nfs/dbraw/zinc/30/83/45/170308345.db2.gz IGHOCYBUSZSZRZ-UHFFFAOYSA-N 1 2 285.372 2.690 50 30 CFEALO C[N@@H+](CC(=O)Nc1ccc(C#N)cc1)Cc1ccsc1 ZINC000007926917 170308347 /nfs/dbraw/zinc/30/83/47/170308347.db2.gz IGHOCYBUSZSZRZ-UHFFFAOYSA-N 1 2 285.372 2.690 50 30 CFEALO C#CC[N@H+]1CCCC[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1 ZINC000040134932 174194084 /nfs/dbraw/zinc/19/40/84/174194084.db2.gz KCNHKIAHOGHMFW-CQSZACIVSA-N 1 2 294.757 2.905 50 30 CFEALO C#CC[N@@H+]1CCCC[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1 ZINC000040134932 174194086 /nfs/dbraw/zinc/19/40/86/174194086.db2.gz KCNHKIAHOGHMFW-CQSZACIVSA-N 1 2 294.757 2.905 50 30 CFEALO C[N@H+](Cc1nnc(C(C)(C)C)o1)Cc1cccc(C#N)c1 ZINC000046856656 175399892 /nfs/dbraw/zinc/39/98/92/175399892.db2.gz PPHNTCJYGOPVRP-UHFFFAOYSA-N 1 2 284.363 2.871 50 30 CFEALO C[N@@H+](Cc1nnc(C(C)(C)C)o1)Cc1cccc(C#N)c1 ZINC000046856656 175399894 /nfs/dbraw/zinc/39/98/94/175399894.db2.gz PPHNTCJYGOPVRP-UHFFFAOYSA-N 1 2 284.363 2.871 50 30 CFEALO N#Cc1c(F)cccc1NCCNc1cccc[nH+]1 ZINC000048308826 175426166 /nfs/dbraw/zinc/42/61/66/175426166.db2.gz XWNXDWSKPPPGKE-UHFFFAOYSA-N 1 2 256.284 2.616 50 30 CFEALO C=CC[NH+]1CCN(C(=O)c2csc3ccccc23)CC1 ZINC000055069910 518865791 /nfs/dbraw/zinc/86/57/91/518865791.db2.gz PYURKIMMNURVIK-UHFFFAOYSA-N 1 2 286.400 2.845 50 30 CFEALO CN1CCSC1=[NH+]c1ccc(OC(F)F)cc1 ZINC000254796951 651096149 /nfs/dbraw/zinc/09/61/49/651096149.db2.gz BQNOQIZKEFYKCR-UHFFFAOYSA-N 1 2 258.293 2.954 50 30 CFEALO Cc1cccn2cc(CNc3ccc(C#N)nc3)[nH+]c12 ZINC000091628524 180210456 /nfs/dbraw/zinc/21/04/56/180210456.db2.gz FTPCGCKFMSPVQX-UHFFFAOYSA-N 1 2 263.304 2.522 50 30 CFEALO COc1ccc(NN=C(C#N)C(=[NH2+])N2CCCCCC2)cc1 ZINC000000070833 371523887 /nfs/dbraw/zinc/52/38/87/371523887.db2.gz SKSVLXSIXFUYLH-ALKJHRAUSA-N 1 2 299.378 2.840 50 30 CFEALO Oc1ccccc1[C@@H](C#Cc1ccccc1)[NH+]1CCOCC1 ZINC000019368525 372158109 /nfs/dbraw/zinc/15/81/09/372158109.db2.gz JJGXBEHOZAMDAR-GOSISDBHSA-N 1 2 293.366 2.817 50 30 CFEALO CCCC[N@H+](C)Cc1c(C#N)c(N)sc1C(=O)OCC ZINC000023991719 372268204 /nfs/dbraw/zinc/26/82/04/372268204.db2.gz VXQWTGCWFGEEIL-UHFFFAOYSA-N 1 2 295.408 2.611 50 30 CFEALO CCCC[N@@H+](C)Cc1c(C#N)c(N)sc1C(=O)OCC ZINC000023991719 372268209 /nfs/dbraw/zinc/26/82/09/372268209.db2.gz VXQWTGCWFGEEIL-UHFFFAOYSA-N 1 2 295.408 2.611 50 30 CFEALO O=C(C[NH+]1CCCC1)Nc1nnc(-c2cccs2)s1 ZINC000033312391 372490889 /nfs/dbraw/zinc/49/08/89/372490889.db2.gz LCODLXLQGOLUAW-UHFFFAOYSA-N 1 2 294.405 2.950 50 30 CFEALO C[C@@H](Nc1[nH+]cnc2c1cnn2CCC#N)c1ccco1 ZINC000097200118 375537225 /nfs/dbraw/zinc/53/72/25/375537225.db2.gz ARFPEOOBOUXFDD-SNVBAGLBSA-N 1 2 282.307 2.506 50 30 CFEALO CN(C)/C=[NH+]/c1nonc1-c1ccc(Cl)cc1 ZINC000100403354 375620619 /nfs/dbraw/zinc/62/06/19/375620619.db2.gz DTPJXYQLMITKRQ-NTUHNPAUSA-N 1 2 250.689 2.611 50 30 CFEALO COc1cccc(OC2C[NH+](Cc3ccc(C#N)cc3)C2)c1 ZINC000215868083 382780639 /nfs/dbraw/zinc/78/06/39/382780639.db2.gz RPLKBIFUUDYZRU-UHFFFAOYSA-N 1 2 294.354 2.830 50 30 CFEALO NN=C(/C(=[NH+]/N)c1ccccc1)c1cccc2ccccc21 ZINC000245240060 382997041 /nfs/dbraw/zinc/99/70/41/382997041.db2.gz OAICTEQGENJXQD-MKXCFFHBSA-N 1 2 288.354 2.866 50 30 CFEALO N/N=C(/C(=[NH+]N)c1cccc2ccccc21)c1ccccc1 ZINC000245240060 382997042 /nfs/dbraw/zinc/99/70/42/382997042.db2.gz OAICTEQGENJXQD-MKXCFFHBSA-N 1 2 288.354 2.866 50 30 CFEALO C=C(C)C[N@@H+](CC)Cc1cc(O)ccc1[N+](=O)[O-] ZINC000000212070 393449391 /nfs/dbraw/zinc/44/93/91/393449391.db2.gz NSMAAFDROMCUOR-UHFFFAOYSA-N 1 2 250.298 2.698 50 30 CFEALO C=C(C)C[N@H+](CC)Cc1cc(O)ccc1[N+](=O)[O-] ZINC000000212070 393449399 /nfs/dbraw/zinc/44/93/99/393449399.db2.gz NSMAAFDROMCUOR-UHFFFAOYSA-N 1 2 250.298 2.698 50 30 CFEALO C=CCn1cc(C[N@@H+](C)[C@H](C)c2ccon2)c(C)n1 ZINC000055370175 393619753 /nfs/dbraw/zinc/61/97/53/393619753.db2.gz KGLRTQUCGQOHOM-GFCCVEGCSA-N 1 2 260.341 2.559 50 30 CFEALO C=CCn1cc(C[N@H+](C)[C@H](C)c2ccon2)c(C)n1 ZINC000055370175 393619760 /nfs/dbraw/zinc/61/97/60/393619760.db2.gz KGLRTQUCGQOHOM-GFCCVEGCSA-N 1 2 260.341 2.559 50 30 CFEALO C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CCn3c[nH+]cc3C1)C2 ZINC000072149366 393642433 /nfs/dbraw/zinc/64/24/33/393642433.db2.gz GVKBNGGNOXLHLI-GUYCJALGSA-N 1 2 285.391 2.608 50 30 CFEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)Cc1ccco1 ZINC000008197323 170324008 /nfs/dbraw/zinc/32/40/08/170324008.db2.gz PWWQYGGDRHPHDD-LBPRGKRZSA-N 1 2 283.331 2.610 50 30 CFEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)Cc1ccco1 ZINC000008197323 170324010 /nfs/dbraw/zinc/32/40/10/170324010.db2.gz PWWQYGGDRHPHDD-LBPRGKRZSA-N 1 2 283.331 2.610 50 30 CFEALO C=CC[NH+]1CCN(C(=O)Nc2cc(F)ccc2Cl)CC1 ZINC000096136244 264755572 /nfs/dbraw/zinc/75/55/72/264755572.db2.gz GGZCTXJBIUOYSS-UHFFFAOYSA-N 1 2 297.761 2.815 50 30 CFEALO CC1(C)C[C@@H](/[NH+]=C/c2ccc3c(c2)OCO3)CCO1 ZINC000100098671 275856019 /nfs/dbraw/zinc/85/60/19/275856019.db2.gz HWCIFQLIGDWBNY-RGZVIEDOSA-N 1 2 261.321 2.792 50 30 CFEALO CC[N@H+](CC#N)[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1 ZINC000252498338 328105750 /nfs/dbraw/zinc/10/57/50/328105750.db2.gz QZDNXTZECXGDMA-CYBMUJFWSA-N 1 2 281.400 2.621 50 30 CFEALO CC[N@@H+](CC#N)[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1 ZINC000252498338 328105751 /nfs/dbraw/zinc/10/57/51/328105751.db2.gz QZDNXTZECXGDMA-CYBMUJFWSA-N 1 2 281.400 2.621 50 30 CFEALO Cc1ccc(NC(=[NH2+])Nc2nc(C)cc(C)n2)c(C)c1 ZINC000055450143 524913325 /nfs/dbraw/zinc/91/33/25/524913325.db2.gz AZLBAAJJGCJANE-UHFFFAOYSA-N 1 2 269.352 2.769 50 30 CFEALO N#Cc1nn(C[NH+]2CCSCC2)c2ccc(Cl)cc12 ZINC000069921403 346903999 /nfs/dbraw/zinc/90/39/99/346903999.db2.gz CHRNDZNAQXFQLQ-UHFFFAOYSA-N 1 2 292.795 2.568 50 30 CFEALO N#Cc1ccc(NCc2ccccc2-n2cc[nH+]c2)nc1 ZINC000091506168 180176211 /nfs/dbraw/zinc/17/62/11/180176211.db2.gz FAMWFALNSFTRQZ-UHFFFAOYSA-N 1 2 275.315 2.751 50 30 CFEALO CC(C)N(C)c1ccc(/C=C\C(=O)c2ncco2)c[nH+]1 ZINC000606445585 351271465 /nfs/dbraw/zinc/27/14/65/351271465.db2.gz KLMJEPJXBMRPCX-XQRVVYSFSA-N 1 2 271.320 2.810 50 30 CFEALO C#CCNC(=O)C[N@@H+]([C@@H](C)c1ccccc1Cl)C1CC1 ZINC000048375241 539934010 /nfs/dbraw/zinc/93/40/10/539934010.db2.gz LRRHRRUJZHWPMF-LBPRGKRZSA-N 1 2 290.794 2.615 50 30 CFEALO C#CCNC(=O)C[N@H+]([C@@H](C)c1ccccc1Cl)C1CC1 ZINC000048375241 539934011 /nfs/dbraw/zinc/93/40/11/539934011.db2.gz LRRHRRUJZHWPMF-LBPRGKRZSA-N 1 2 290.794 2.615 50 30 CFEALO Cn1ncc2c1nc[nH+]c2SCc1cc(C#N)ccc1F ZINC000011685840 371925591 /nfs/dbraw/zinc/92/55/91/371925591.db2.gz OSKNGGDZZAQIMN-UHFFFAOYSA-N 1 2 299.334 2.666 50 30 CFEALO CCOc1ccc(C=NNC2=[NH+]CCCCC2)cc1 ZINC000012729370 371982577 /nfs/dbraw/zinc/98/25/77/371982577.db2.gz YNWYHEDBZZVZMM-UHFFFAOYSA-N 1 2 259.353 2.981 50 30 CFEALO CCN(CC)c1nc(Cl)c(C#N)c2c1C[N@H+](CC)CC2 ZINC000013765034 372048296 /nfs/dbraw/zinc/04/82/96/372048296.db2.gz VUJIRLWRMXHCKB-UHFFFAOYSA-N 1 2 292.814 2.831 50 30 CFEALO CCN(CC)c1nc(Cl)c(C#N)c2c1C[N@@H+](CC)CC2 ZINC000013765034 372048301 /nfs/dbraw/zinc/04/83/01/372048301.db2.gz VUJIRLWRMXHCKB-UHFFFAOYSA-N 1 2 292.814 2.831 50 30 CFEALO COc1ccc(OC)c([C@@H](C)[NH2+]C[C@@H](C#N)CCC#N)c1 ZINC000026715401 372328140 /nfs/dbraw/zinc/32/81/40/372328140.db2.gz SKGHCSPIYMAQDG-CHWSQXEVSA-N 1 2 287.363 2.798 50 30 CFEALO Cc1cccc(N2CC[NH+](C[C@H](C#N)CCC#N)CC2)c1 ZINC000028689935 372368747 /nfs/dbraw/zinc/36/87/47/372368747.db2.gz OSLNEVGUQMWZQO-INIZCTEOSA-N 1 2 282.391 2.561 50 30 CFEALO C=C(Cl)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000039987730 372780438 /nfs/dbraw/zinc/78/04/38/372780438.db2.gz SCAZMQPQPAYLRN-UHFFFAOYSA-N 1 2 266.772 2.570 50 30 CFEALO Cc1csc(N2CC[NH+](Cc3ccccc3C#N)CC2)n1 ZINC000061159274 373713173 /nfs/dbraw/zinc/71/31/73/373713173.db2.gz ULFLYYWGEZNIFG-UHFFFAOYSA-N 1 2 298.415 2.645 50 30 CFEALO CCN(CC)c1[nH+]cccc1CNc1ncccc1C#N ZINC000067673896 373990038 /nfs/dbraw/zinc/99/00/38/373990038.db2.gz QCYPWOOAXRZYCL-UHFFFAOYSA-N 1 2 281.363 2.807 50 30 CFEALO C=C[C@@H](C)NC(=O)N1CC[NH+]([C@H](C)c2ccsc2)CC1 ZINC000097142996 375530518 /nfs/dbraw/zinc/53/05/18/375530518.db2.gz SNVYTIDVDWQRFY-CHWSQXEVSA-N 1 2 293.436 2.711 50 30 CFEALO C[C@H](Nc1[nH+]cnc2c1cnn2CCC#N)c1ccco1 ZINC000097200117 375537246 /nfs/dbraw/zinc/53/72/46/375537246.db2.gz ARFPEOOBOUXFDD-JTQLQIEISA-N 1 2 282.307 2.506 50 30 CFEALO CC/C=C(\C)C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000097123918 375525701 /nfs/dbraw/zinc/52/57/01/375525701.db2.gz KFHWISLAIDFLMS-SYZQJQIISA-N 1 2 297.402 2.559 50 30 CFEALO O=C1C=C(NCCc2c[nH]c[nH+]2)C[C@@H](c2cccs2)C1 ZINC000100233240 375616604 /nfs/dbraw/zinc/61/66/04/375616604.db2.gz NWNSESZDSYRQIS-LLVKDONJSA-N 1 2 287.388 2.634 50 30 CFEALO O=C1C=C(NCCc2c[nH+]c[nH]2)C[C@@H](c2cccs2)C1 ZINC000100233240 375616610 /nfs/dbraw/zinc/61/66/10/375616610.db2.gz NWNSESZDSYRQIS-LLVKDONJSA-N 1 2 287.388 2.634 50 30 CFEALO CCCCCCCn1c2ccccc2n(CCO)c1=[NH2+] ZINC000101066286 375632902 /nfs/dbraw/zinc/63/29/02/375632902.db2.gz CPCXUBDLYLCVFW-UHFFFAOYSA-N 1 2 275.396 2.885 50 30 CFEALO Cc1cc(NC[C@@H]2CSc3ccccc32)c(C#N)c[nH+]1 ZINC000425271573 383355187 /nfs/dbraw/zinc/35/51/87/383355187.db2.gz VKDDGYGRZNXFDT-CYBMUJFWSA-N 1 2 281.384 2.985 50 30 CFEALO [NH2+]=C(Nc1ccc(Br)cn1)c1ccccc1 ZINC000245197900 256785841 /nfs/dbraw/zinc/78/58/41/256785841.db2.gz DPLJWHZMPCPALX-UHFFFAOYSA-N 1 2 276.137 2.881 50 30 CFEALO C(#Cc1cccc2ccccc12)C[NH+]1CCOCC1 ZINC000020437875 393485306 /nfs/dbraw/zinc/48/53/06/393485306.db2.gz GZEOEZTVKXEBQT-UHFFFAOYSA-N 1 2 251.329 2.524 50 30 CFEALO N#Cc1ccc(C[N@@H+]2CCO[C@H]3CCCC[C@@H]32)c(F)c1 ZINC000042251347 393551263 /nfs/dbraw/zinc/55/12/63/393551263.db2.gz TTYOEXKLJPDSJV-HOTGVXAUSA-N 1 2 274.339 2.841 50 30 CFEALO N#Cc1ccc(C[N@H+]2CCO[C@H]3CCCC[C@@H]32)c(F)c1 ZINC000042251347 393551266 /nfs/dbraw/zinc/55/12/66/393551266.db2.gz TTYOEXKLJPDSJV-HOTGVXAUSA-N 1 2 274.339 2.841 50 30 CFEALO C=CCN(Cc1c[nH+]c[nH]1)Cc1nc(-c2ccccc2)no1 ZINC000055370691 393620002 /nfs/dbraw/zinc/62/00/02/393620002.db2.gz OOBJFDNIIRULHC-UHFFFAOYSA-N 1 2 295.346 2.648 50 30 CFEALO C=CCN(Cc1c[nH]c[nH+]1)Cc1nc(-c2ccccc2)no1 ZINC000055370691 393620006 /nfs/dbraw/zinc/62/00/06/393620006.db2.gz OOBJFDNIIRULHC-UHFFFAOYSA-N 1 2 295.346 2.648 50 30 CFEALO C=CC[N@H+](Cc1ccccn1)Cc1cccc2c1OCO2 ZINC000065469159 393630772 /nfs/dbraw/zinc/63/07/72/393630772.db2.gz NVXYOHDJJUBONL-UHFFFAOYSA-N 1 2 282.343 2.999 50 30 CFEALO C=CC[N@@H+](Cc1ccccn1)Cc1cccc2c1OCO2 ZINC000065469159 393630776 /nfs/dbraw/zinc/63/07/76/393630776.db2.gz NVXYOHDJJUBONL-UHFFFAOYSA-N 1 2 282.343 2.999 50 30 CFEALO Cc1ccc(/N=C2/c3ccccc3N(C[NH+](C)C)C2=O)cc1 ZINC000005202151 292042042 /nfs/dbraw/zinc/04/20/42/292042042.db2.gz JTLYLUCGEYHRFI-ZPHPHTNESA-N 1 2 293.370 2.982 50 30 CFEALO N#Cc1nc(C=[NH+]Nc2ccccc2)oc1N1CCCCC1 ZINC000006282396 170188342 /nfs/dbraw/zinc/18/83/42/170188342.db2.gz IMKLVQJLWYXNPE-LDADJPATSA-N 1 2 295.346 2.983 50 30 CFEALO CC(C)c1nnc(NC(=O)C[N@@H+]2CCC[C@H](C)C2)s1 ZINC000020725712 171270724 /nfs/dbraw/zinc/27/07/24/171270724.db2.gz RZMGFXAGPXNIBJ-JTQLQIEISA-N 1 2 282.413 2.981 50 30 CFEALO CC(C)c1nnc(NC(=O)C[N@H+]2CCC[C@H](C)C2)s1 ZINC000020725712 171270725 /nfs/dbraw/zinc/27/07/25/171270725.db2.gz RZMGFXAGPXNIBJ-JTQLQIEISA-N 1 2 282.413 2.981 50 30 CFEALO N#Cc1c(Cl)nsc1N1CCC(n2cc[nH+]c2)CC1 ZINC000071899517 176293318 /nfs/dbraw/zinc/29/33/18/176293318.db2.gz SBVQEQQNPOCWMQ-UHFFFAOYSA-N 1 2 293.783 2.706 50 30 CFEALO Cc1ccc(NN=C(C#N)C(=[NH2+])N2CCCCC2)cc1 ZINC000002288988 260009068 /nfs/dbraw/zinc/00/90/68/260009068.db2.gz SIEYPLBBVFUPJU-LVMDTKJSSA-N 1 2 269.352 2.750 50 30 CFEALO Cc1cc(-n2cc[nH+]c2)n2c3ccccc3nc2c1C#N ZINC000000135245 280290665 /nfs/dbraw/zinc/29/06/65/280290665.db2.gz GUEJHFQPWUESTQ-UHFFFAOYSA-N 1 2 273.299 2.853 50 30 CFEALO C=CCOc1ccccc1C[N@@H+](CC)CC(=O)OCC ZINC000055384493 519067564 /nfs/dbraw/zinc/06/75/64/519067564.db2.gz BIVYAHFOTVAHPD-UHFFFAOYSA-N 1 2 277.364 2.636 50 30 CFEALO C=CCOc1ccccc1C[N@H+](CC)CC(=O)OCC ZINC000055384493 519067574 /nfs/dbraw/zinc/06/75/74/519067574.db2.gz BIVYAHFOTVAHPD-UHFFFAOYSA-N 1 2 277.364 2.636 50 30 CFEALO CCCCCNC(=[NH2+])NC(=O)c1cc(Cl)ccc1OC ZINC000068675223 520177438 /nfs/dbraw/zinc/17/74/38/520177438.db2.gz NWDMFTAPDHOQCA-UHFFFAOYSA-N 1 2 297.786 2.583 50 30 CFEALO C=CC[NH+]1CCN(C(=O)c2ccc(CCCC)cc2)CC1 ZINC000013323635 526456419 /nfs/dbraw/zinc/45/64/19/526456419.db2.gz HXQKMRZVWIPYQH-UHFFFAOYSA-N 1 2 286.419 2.973 50 30 CFEALO Cc1cc[nH+]c(NC=C2C(=O)ON=C2c2ccccc2)c1 ZINC000211034163 348158574 /nfs/dbraw/zinc/15/85/74/348158574.db2.gz AFRKHVIBOCJNBE-RAXLEYEMSA-N 1 2 279.299 2.647 50 30 CFEALO C#CCCCCC(=O)Oc1ccc2[nH]c(C)[nH+]c2c1 ZINC000585135941 348735432 /nfs/dbraw/zinc/73/54/32/348735432.db2.gz JQWKZNSXTALVAE-UHFFFAOYSA-N 1 2 256.305 2.970 50 30 CFEALO C#Cc1cccc(NC(=O)C[N@@H+](C)Cc2scnc2C)c1 ZINC000092143801 180334112 /nfs/dbraw/zinc/33/41/12/180334112.db2.gz FWELVTAHBQJHNC-UHFFFAOYSA-N 1 2 299.399 2.503 50 30 CFEALO C#Cc1cccc(NC(=O)C[N@H+](C)Cc2scnc2C)c1 ZINC000092143801 180334113 /nfs/dbraw/zinc/33/41/13/180334113.db2.gz FWELVTAHBQJHNC-UHFFFAOYSA-N 1 2 299.399 2.503 50 30 CFEALO N#CC[C@@]1(O)CC[N@H+](Cc2csc(C(F)(F)F)c2)C1 ZINC000600168466 350528234 /nfs/dbraw/zinc/52/82/34/350528234.db2.gz YGVGIOIZOQVPAS-LLVKDONJSA-N 1 2 290.310 2.617 50 30 CFEALO N#CC[C@@]1(O)CC[N@@H+](Cc2csc(C(F)(F)F)c2)C1 ZINC000600168466 350528238 /nfs/dbraw/zinc/52/82/38/350528238.db2.gz YGVGIOIZOQVPAS-LLVKDONJSA-N 1 2 290.310 2.617 50 30 CFEALO C/[NH+]=C1\c2ccccc2CN1c1cccc(C(=O)OC)c1 ZINC000000547018 371639265 /nfs/dbraw/zinc/63/92/65/371639265.db2.gz KCBFTSOINRMBJZ-FBMGVBCBSA-N 1 2 280.327 2.870 50 30 CFEALO Cc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1 ZINC000004008838 371827241 /nfs/dbraw/zinc/82/72/41/371827241.db2.gz ANHAWMLUXSUVCU-UHFFFAOYSA-N 1 2 275.743 2.805 50 30 CFEALO C=CCNC(=O)C[NH2+][C@@H](c1ccccc1)c1ccccn1 ZINC000025417954 372298500 /nfs/dbraw/zinc/29/85/00/372298500.db2.gz KPIBUYPEOWROGV-KRWDZBQOSA-N 1 2 281.359 2.903 50 30 CFEALO N#Cc1ccc(F)c(CN2CC[NH+](Cc3ccco3)CC2)c1 ZINC000022849867 372246341 /nfs/dbraw/zinc/24/63/41/372246341.db2.gz OHRDSEHFJUTVGW-UHFFFAOYSA-N 1 2 299.349 2.608 50 30 CFEALO N#Cc1ccccc1N1CCCN(c2cccc[nH+]2)CC1 ZINC000052189423 373442099 /nfs/dbraw/zinc/44/20/99/373442099.db2.gz HUHRENDQJKLXPM-UHFFFAOYSA-N 1 2 278.359 2.670 50 30 CFEALO CCc1[nH+]c2ccccc2n1CC(=O)N(CC)C[C@H](C)C#N ZINC000053172462 373467696 /nfs/dbraw/zinc/46/76/96/373467696.db2.gz FKMBGBRGSDMQFO-CYBMUJFWSA-N 1 2 298.390 2.607 50 30 CFEALO N#Cc1ccc(C[NH+]2CCC(c3ccn[nH]3)CC2)c(F)c1 ZINC000058232095 373635255 /nfs/dbraw/zinc/63/52/55/373635255.db2.gz INTNZHRYSJNMAU-UHFFFAOYSA-N 1 2 284.338 2.800 50 30 CFEALO C=CC[NH+](CC=C)Cc1cn2ccccc2c1C#N ZINC000059385253 373681594 /nfs/dbraw/zinc/68/15/94/373681594.db2.gz FXRQENPWZRHBDA-UHFFFAOYSA-N 1 2 251.333 2.985 50 30 CFEALO N#Cc1ccc(NCc2ccc[nH+]c2N2CCCCC2)nc1 ZINC000071832800 374228329 /nfs/dbraw/zinc/22/83/29/374228329.db2.gz BOMOCLBLHAZGIP-UHFFFAOYSA-N 1 2 293.374 2.951 50 30 CFEALO Cc1c(C(=O)/C=C/c2[nH]cc[nH+]2)cnn1-c1ccc(F)cc1 ZINC000072273346 374240053 /nfs/dbraw/zinc/24/00/53/374240053.db2.gz ACTMPSLATHFKCT-VOTSOKGWSA-N 1 2 296.305 2.939 50 30 CFEALO N#Cc1ccc(NCc2ccc(Cn3cc[nH+]c3)cc2)cn1 ZINC000080948981 374677409 /nfs/dbraw/zinc/67/74/09/374677409.db2.gz QQWZVDDAQFSPCM-UHFFFAOYSA-N 1 2 289.342 2.810 50 30 CFEALO N#Cc1ccc(NCCCc2[nH]c3ccccc3[nH+]2)cn1 ZINC000080970343 374679044 /nfs/dbraw/zinc/67/90/44/374679044.db2.gz QCQNGGDYILBMKJ-UHFFFAOYSA-N 1 2 277.331 2.874 50 30 CFEALO C#CCCCOC(=O)[C@H](c1ccccc1)[N@@H+](C)CC ZINC000095452410 375455063 /nfs/dbraw/zinc/45/50/63/375455063.db2.gz QREREAQBNHPMLR-HNNXBMFYSA-N 1 2 259.349 2.636 50 30 CFEALO C#CCCCOC(=O)[C@H](c1ccccc1)[N@H+](C)CC ZINC000095452410 375455067 /nfs/dbraw/zinc/45/50/67/375455067.db2.gz QREREAQBNHPMLR-HNNXBMFYSA-N 1 2 259.349 2.636 50 30 CFEALO C=C[C@H](C)NC(=O)N1CC[NH+]([C@@H](C)c2ccsc2)CC1 ZINC000097142993 375530468 /nfs/dbraw/zinc/53/04/68/375530468.db2.gz SNVYTIDVDWQRFY-STQMWFEESA-N 1 2 293.436 2.711 50 30 CFEALO CN(c1[nH+]cnc2c1cnn2CCC#N)C1CCCCC1 ZINC000097200228 375536976 /nfs/dbraw/zinc/53/69/76/375536976.db2.gz MBLNWQHRJKHVEK-UHFFFAOYSA-N 1 2 284.367 2.509 50 30 CFEALO C[C@@H](C#N)N1CC[NH+]([C@@H](C)c2ccc(F)cc2F)CC1 ZINC000097372018 375551569 /nfs/dbraw/zinc/55/15/69/375551569.db2.gz QMKDAFXYLNIRJY-RYUDHWBXSA-N 1 2 279.334 2.555 50 30 CFEALO Cc1ccc([C@@H]2CC(=O)C=C(NCCc3c[nH]c[nH+]3)C2)cc1 ZINC000100432836 375622002 /nfs/dbraw/zinc/62/20/02/375622002.db2.gz PUGWJFGNAITZNI-HNNXBMFYSA-N 1 2 295.386 2.881 50 30 CFEALO Cc1ccc([C@@H]2CC(=O)C=C(NCCc3c[nH+]c[nH]3)C2)cc1 ZINC000100432836 375622013 /nfs/dbraw/zinc/62/20/13/375622013.db2.gz PUGWJFGNAITZNI-HNNXBMFYSA-N 1 2 295.386 2.881 50 30 CFEALO CC[C@H]1c2[nH+]ccn2CCCN1C(=O)c1ccc(C#N)cc1 ZINC000257178373 383490095 /nfs/dbraw/zinc/49/00/95/383490095.db2.gz BSPVAPGVALJPDN-HNNXBMFYSA-N 1 2 294.358 2.752 50 30 CFEALO C=CCNc1ccccc1C(=O)N(C)Cc1[nH]cc(C)[nH+]1 ZINC000055133636 393620268 /nfs/dbraw/zinc/62/02/68/393620268.db2.gz FRUJCSOYNLPWPD-UHFFFAOYSA-N 1 2 284.363 2.588 50 30 CFEALO C=CC[N@H+](Cc1cc(C)nn1C)Cc1cccc(OC)c1 ZINC000055402215 393621724 /nfs/dbraw/zinc/62/17/24/393621724.db2.gz LVTXCAGCHZMYOP-UHFFFAOYSA-N 1 2 285.391 2.925 50 30 CFEALO C=CC[N@@H+](Cc1cc(C)nn1C)Cc1cccc(OC)c1 ZINC000055402215 393621729 /nfs/dbraw/zinc/62/17/29/393621729.db2.gz LVTXCAGCHZMYOP-UHFFFAOYSA-N 1 2 285.391 2.925 50 30 CFEALO Br/C(=C\C=[NH+]\n1cnnc1)c1ccccc1 ZINC000006227316 170183872 /nfs/dbraw/zinc/18/38/72/170183872.db2.gz AIMGJHFDPDDTKI-UGXGCEEVSA-N 1 2 277.125 2.548 50 30 CFEALO Cc1cc(N(C)NC(=S)Nc2ccccc2)nc(C)[nH+]1 ZINC000008684287 170345471 /nfs/dbraw/zinc/34/54/71/170345471.db2.gz NAZCXUIEJMTFLT-UHFFFAOYSA-N 1 2 287.392 2.843 50 30 CFEALO C#CC[N@H+]1CCCC[C@H]1C(=O)Nc1ccc(C)c(C)c1 ZINC000040134923 174194216 /nfs/dbraw/zinc/19/42/16/174194216.db2.gz XXILXTXFSKVPSH-INIZCTEOSA-N 1 2 270.376 2.730 50 30 CFEALO C#CC[N@@H+]1CCCC[C@H]1C(=O)Nc1ccc(C)c(C)c1 ZINC000040134923 174194217 /nfs/dbraw/zinc/19/42/17/174194217.db2.gz XXILXTXFSKVPSH-INIZCTEOSA-N 1 2 270.376 2.730 50 30 CFEALO CCc1cccc(NC(=O)C[NH+]2CCC(C)(C#N)CC2)c1 ZINC000272501005 263005490 /nfs/dbraw/zinc/00/54/90/263005490.db2.gz DPLVPOZFTLDFFO-UHFFFAOYSA-N 1 2 285.391 2.813 50 30 CFEALO Cc1ccc([NH+]=C(N(C)C)P(=O)(N(C)C)N(C)C)cc1 ZINC000886010529 646813968 /nfs/dbraw/zinc/81/39/68/646813968.db2.gz DWDOYMRXINJFMV-UHFFFAOYSA-N 1 2 296.355 2.860 50 30 CFEALO CC(C)N(C)c1ccc(/C=C/C(=O)c2ccn(C)n2)c[nH+]1 ZINC000585136065 348735582 /nfs/dbraw/zinc/73/55/82/348735582.db2.gz ORAMSXDHHZNOOU-FNORWQNLSA-N 1 2 284.363 2.556 50 30 CFEALO Cn1cc[nH+]c1[C@@H](Nc1ncccc1C#N)c1ccccc1 ZINC000012579217 371976428 /nfs/dbraw/zinc/97/64/28/371976428.db2.gz DUZIDOCQPYHFOI-HNNXBMFYSA-N 1 2 289.342 2.888 50 30 CFEALO CCCCNc1nc(Cl)c(C#N)c2c1C[N@H+](C)CC2 ZINC000013513035 372030749 /nfs/dbraw/zinc/03/07/49/372030749.db2.gz LGAAAGJLVWFBBJ-UHFFFAOYSA-N 1 2 278.787 2.807 50 30 CFEALO CCCCNc1nc(Cl)c(C#N)c2c1C[N@@H+](C)CC2 ZINC000013513035 372030764 /nfs/dbraw/zinc/03/07/64/372030764.db2.gz LGAAAGJLVWFBBJ-UHFFFAOYSA-N 1 2 278.787 2.807 50 30 CFEALO C[C@@H]1C[NH+](Cc2ccc(C#N)cc2Cl)C[C@@H](C)O1 ZINC000019497555 372170412 /nfs/dbraw/zinc/17/04/12/372170412.db2.gz OTOMIICXPNUNMN-GHMZBOCLSA-N 1 2 264.756 2.821 50 30 CFEALO N#Cc1cccnc1NCc1ccc[nH+]c1N1CCCCC1 ZINC000058294903 373642243 /nfs/dbraw/zinc/64/22/43/373642243.db2.gz NHVFREIOBJRBFZ-UHFFFAOYSA-N 1 2 293.374 2.951 50 30 CFEALO N#Cc1cccnc1NCCc1[nH]cc(-c2ccccc2)[nH+]1 ZINC000064337382 373820461 /nfs/dbraw/zinc/82/04/61/373820461.db2.gz RCAQKBLYPHHVLX-UHFFFAOYSA-N 1 2 289.342 2.998 50 30 CFEALO C=CCCC(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(OC)cc1 ZINC000065554095 373887396 /nfs/dbraw/zinc/88/73/96/373887396.db2.gz CZISEMHYIDZHMY-MRXNPFEDSA-N 1 2 299.374 2.601 50 30 CFEALO N#Cc1cccc(NC(=O)N[C@H]2CCC[C@@H]2n2cc[nH+]c2)c1 ZINC000072270818 374237788 /nfs/dbraw/zinc/23/77/88/374237788.db2.gz ZJEJQLCWTGNVRM-GJZGRUSLSA-N 1 2 295.346 2.670 50 30 CFEALO CC(C)Cc1noc(C[N@H+](C)Cc2ccc(C#N)cc2)n1 ZINC000097674828 375577838 /nfs/dbraw/zinc/57/78/38/375577838.db2.gz WBHZIONCWBEDRS-UHFFFAOYSA-N 1 2 284.363 2.772 50 30 CFEALO CC(C)Cc1noc(C[N@@H+](C)Cc2ccc(C#N)cc2)n1 ZINC000097674828 375577845 /nfs/dbraw/zinc/57/78/45/375577845.db2.gz WBHZIONCWBEDRS-UHFFFAOYSA-N 1 2 284.363 2.772 50 30 CFEALO C#CC[N@@H+](C)CC(=O)Nc1ccccc1Oc1ccccc1 ZINC000170611963 379128645 /nfs/dbraw/zinc/12/86/45/379128645.db2.gz RUPSECPIAHPMMH-UHFFFAOYSA-N 1 2 294.354 2.982 50 30 CFEALO C#CC[N@H+](C)CC(=O)Nc1ccccc1Oc1ccccc1 ZINC000170611963 379128648 /nfs/dbraw/zinc/12/86/48/379128648.db2.gz RUPSECPIAHPMMH-UHFFFAOYSA-N 1 2 294.354 2.982 50 30 CFEALO OC(=Cc1c(Cl)cccc1Cl)NC1=[NH+]CCS1 ZINC000000344152 169612317 /nfs/dbraw/zinc/61/23/17/169612317.db2.gz QQFBIKDVDZYLQW-UHFFFAOYSA-N 1 2 289.187 2.755 50 30 CFEALO C[N@H+](Cc1[nH]nc2c1CCCCC2)Cc1cc(C#N)ccn1 ZINC000299764215 382043644 /nfs/dbraw/zinc/04/36/44/382043644.db2.gz YIJACQHWWISOSD-UHFFFAOYSA-N 1 2 295.390 2.577 50 30 CFEALO C[N@@H+](Cc1[nH]nc2c1CCCCC2)Cc1cc(C#N)ccn1 ZINC000299764215 382043651 /nfs/dbraw/zinc/04/36/51/382043651.db2.gz YIJACQHWWISOSD-UHFFFAOYSA-N 1 2 295.390 2.577 50 30 CFEALO C=CCCC(=O)N1CC[NH2+][C@H](c2cccc(Cl)c2)C1 ZINC000366925417 382553688 /nfs/dbraw/zinc/55/36/88/382553688.db2.gz LLYRXQMYAQOOFM-AWEZNQCLSA-N 1 2 278.783 2.779 50 30 CFEALO CC(C)(C)c1cc(C[NH+]2CCC(C)(C#N)CC2)[nH]n1 ZINC000215568574 382779628 /nfs/dbraw/zinc/77/96/28/382779628.db2.gz OQULURGRLXSIGX-UHFFFAOYSA-N 1 2 260.385 2.833 50 30 CFEALO N#Cc1ccc(N2CCC(CCCn3cc[nH+]c3)CC2)cn1 ZINC000253427572 383458868 /nfs/dbraw/zinc/45/88/68/383458868.db2.gz WGABRHFXACIDQW-UHFFFAOYSA-N 1 2 295.390 2.847 50 30 CFEALO Cc1cncc(C[N@@H+]2CCO[C@H](c3cccc(C#N)c3)C2)c1 ZINC000253429858 383459594 /nfs/dbraw/zinc/45/95/94/383459594.db2.gz UZNRHEBYADUQOA-SFHVURJKSA-N 1 2 293.370 2.835 50 30 CFEALO Cc1cncc(C[N@H+]2CCO[C@H](c3cccc(C#N)c3)C2)c1 ZINC000253429858 383459600 /nfs/dbraw/zinc/45/96/00/383459600.db2.gz UZNRHEBYADUQOA-SFHVURJKSA-N 1 2 293.370 2.835 50 30 CFEALO CC(C)(C)C[N@H+](CCC#N)CC(=O)N1CCCCCC1 ZINC000071897242 393640657 /nfs/dbraw/zinc/64/06/57/393640657.db2.gz VQEATYWGOBWPEW-UHFFFAOYSA-N 1 2 279.428 2.651 50 30 CFEALO CC(C)(C)C[N@@H+](CCC#N)CC(=O)N1CCCCCC1 ZINC000071897242 393640661 /nfs/dbraw/zinc/64/06/61/393640661.db2.gz VQEATYWGOBWPEW-UHFFFAOYSA-N 1 2 279.428 2.651 50 30 CFEALO N#Cc1ccc(NC(=O)NCc2cn3ccccc3[nH+]2)cc1 ZINC000045027360 175293437 /nfs/dbraw/zinc/29/34/37/175293437.db2.gz DGJZPWBNZVVYET-UHFFFAOYSA-N 1 2 291.314 2.528 50 30 CFEALO CCC(C)(C)c1cc(-c2c[nH]c[nH+]2)c(C#N)c(N)n1 ZINC000071707858 176248464 /nfs/dbraw/zinc/24/84/64/176248464.db2.gz LWBZSZORLVXDDT-UHFFFAOYSA-N 1 2 255.325 2.613 50 30 CFEALO CC(C)Cn1cc[nH+]c1CNc1ccc([N+](=O)[O-])cc1C#N ZINC000078336817 177333607 /nfs/dbraw/zinc/33/36/07/177333607.db2.gz DOSXIFWOIXCCLJ-UHFFFAOYSA-N 1 2 299.334 2.931 50 30 CFEALO CN(C)c1[nH+]cccc1CNc1ccc([N+](=O)[O-])c(C#N)c1 ZINC000097379703 323619593 /nfs/dbraw/zinc/61/95/93/323619593.db2.gz UKSMWQPUCMBWAQ-UHFFFAOYSA-N 1 2 297.318 2.540 50 30 CFEALO N#Cc1cccc(OCCn2cc[nH+]c2-c2ccncc2)c1 ZINC000096009631 185064627 /nfs/dbraw/zinc/06/46/27/185064627.db2.gz VHAAFJBGZMBKPK-UHFFFAOYSA-N 1 2 290.326 2.896 50 30 CFEALO Cc1cc[nH+]c(NC=C2C(=O)ON=C2c2ccccc2)c1 ZINC000137059097 347912214 /nfs/dbraw/zinc/91/22/14/347912214.db2.gz AFRKHVIBOCJNBE-JLHYYAGUSA-N 1 2 279.299 2.647 50 30 CFEALO C#CCNC(=O)C[N@@H+]([C@H](C)c1ccccc1Cl)C1CC1 ZINC000048375242 539934189 /nfs/dbraw/zinc/93/41/89/539934189.db2.gz LRRHRRUJZHWPMF-GFCCVEGCSA-N 1 2 290.794 2.615 50 30 CFEALO C#CCNC(=O)C[N@H+]([C@H](C)c1ccccc1Cl)C1CC1 ZINC000048375242 539934191 /nfs/dbraw/zinc/93/41/91/539934191.db2.gz LRRHRRUJZHWPMF-GFCCVEGCSA-N 1 2 290.794 2.615 50 30 CFEALO C[C@H](CNc1ccc(F)cc1C#N)Cn1cc[nH+]c1 ZINC000091454411 540396396 /nfs/dbraw/zinc/39/63/96/540396396.db2.gz DSRQZJPVJMZYOY-LLVKDONJSA-N 1 2 258.300 2.642 50 30 CFEALO COc1ccc(/C=[NH+]/C[C@@H](O)c2ccccc2)cc1 ZINC000000244697 371568891 /nfs/dbraw/zinc/56/88/91/371568891.db2.gz CAGMSXRZMNJGMT-PCJMVEANSA-N 1 2 255.317 2.848 50 30 CFEALO [NH2+]=C(NOC(=O)c1cccc2ccccc21)c1ccncc1 ZINC000004565356 371864204 /nfs/dbraw/zinc/86/42/04/371864204.db2.gz JBDZSMSJEAKSLB-UHFFFAOYSA-N 1 2 291.310 2.712 50 30 CFEALO Cc1ccc(C)c(NC(=[NH2+])Nc2nc(C)cc(C)n2)c1 ZINC000013124886 372016343 /nfs/dbraw/zinc/01/63/43/372016343.db2.gz KPXHLHNMKARPCA-UHFFFAOYSA-N 1 2 269.352 2.769 50 30 CFEALO C[C@H]1CCC[N@H+](CC(=O)Nc2nnc(C3CC3)s2)C1 ZINC000020028128 372220408 /nfs/dbraw/zinc/22/04/08/372220408.db2.gz DRQDWRADAIVDHB-VIFPVBQESA-N 1 2 280.397 2.735 50 30 CFEALO C[C@H]1CCC[N@@H+](CC(=O)Nc2nnc(C3CC3)s2)C1 ZINC000020028128 372220415 /nfs/dbraw/zinc/22/04/15/372220415.db2.gz DRQDWRADAIVDHB-VIFPVBQESA-N 1 2 280.397 2.735 50 30 CFEALO C[C@@H](c1ccc(F)cc1)[N@H+](C)CC(=O)Nc1nncs1 ZINC000032927391 372478090 /nfs/dbraw/zinc/47/80/90/372478090.db2.gz KXDOYHMPXWJZLO-VIFPVBQESA-N 1 2 294.355 2.958 50 30 CFEALO C[C@@H](c1ccc(F)cc1)[N@@H+](C)CC(=O)Nc1nncs1 ZINC000032927391 372478092 /nfs/dbraw/zinc/47/80/92/372478092.db2.gz KXDOYHMPXWJZLO-VIFPVBQESA-N 1 2 294.355 2.958 50 30 CFEALO N#Cc1ccc(C[N@@H+]2CCO[C@@H]3CCCC[C@@H]32)c(F)c1 ZINC000042251352 372895162 /nfs/dbraw/zinc/89/51/62/372895162.db2.gz TTYOEXKLJPDSJV-JKSUJKDBSA-N 1 2 274.339 2.841 50 30 CFEALO N#Cc1ccc(C[N@H+]2CCO[C@@H]3CCCC[C@@H]32)c(F)c1 ZINC000042251352 372895166 /nfs/dbraw/zinc/89/51/66/372895166.db2.gz TTYOEXKLJPDSJV-JKSUJKDBSA-N 1 2 274.339 2.841 50 30 CFEALO CCc1[nH+]c2ccccc2n1CC(=O)N(CC)C[C@@H](C)C#N ZINC000053172461 373467406 /nfs/dbraw/zinc/46/74/06/373467406.db2.gz FKMBGBRGSDMQFO-ZDUSSCGKSA-N 1 2 298.390 2.607 50 30 CFEALO N#Cc1ccc(F)c(C[NH+]2CCC(c3ccn[nH]3)CC2)c1 ZINC000058291733 373643509 /nfs/dbraw/zinc/64/35/09/373643509.db2.gz IZQWLLFSZBZODL-UHFFFAOYSA-N 1 2 284.338 2.800 50 30 CFEALO C[N@H+](Cc1ccc(C#N)cc1)Cc1cc([N+](=O)[O-])ccc1O ZINC000069533807 374072147 /nfs/dbraw/zinc/07/21/47/374072147.db2.gz NANSOKZAPGOXIH-UHFFFAOYSA-N 1 2 297.314 2.804 50 30 CFEALO C[N@@H+](Cc1ccc(C#N)cc1)Cc1cc([N+](=O)[O-])ccc1O ZINC000069533807 374072159 /nfs/dbraw/zinc/07/21/59/374072159.db2.gz NANSOKZAPGOXIH-UHFFFAOYSA-N 1 2 297.314 2.804 50 30 CFEALO N#CCC[N@@H+](C[C@@H](O)c1cccc(Cl)c1)C1CC1 ZINC000072581057 374266678 /nfs/dbraw/zinc/26/66/78/374266678.db2.gz FQNJOVPCWLCAOV-CQSZACIVSA-N 1 2 264.756 2.751 50 30 CFEALO N#CCC[N@H+](C[C@@H](O)c1cccc(Cl)c1)C1CC1 ZINC000072581057 374266684 /nfs/dbraw/zinc/26/66/84/374266684.db2.gz FQNJOVPCWLCAOV-CQSZACIVSA-N 1 2 264.756 2.751 50 30 CFEALO Cn1cc[nH+]c1/C=C/C(=O)c1c[nH]c2cc(F)ccc21 ZINC000072255248 374238617 /nfs/dbraw/zinc/23/86/17/374238617.db2.gz HAGBVFQIOBHTNH-SNAWJCMRSA-N 1 2 269.279 2.937 50 30 CFEALO N#Cc1ccc2[nH+]cc(/C=C/c3ccc([N+](=O)[O-])cn3)n2c1 ZINC000084503590 374778578 /nfs/dbraw/zinc/77/85/78/374778578.db2.gz AVCWYZCHIFTBHX-DUXPYHPUSA-N 1 2 291.270 2.680 50 30 CFEALO N#CCC[N@@H+]1CC[C@@H](OCCCc2ccccc2)C1 ZINC000084528612 374781280 /nfs/dbraw/zinc/78/12/80/374781280.db2.gz RKUKBJGDRBYWLS-MRXNPFEDSA-N 1 2 258.365 2.624 50 30 CFEALO N#CCC[N@H+]1CC[C@@H](OCCCc2ccccc2)C1 ZINC000084528612 374781289 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382705160 /nfs/dbraw/zinc/70/51/60/382705160.db2.gz YCQNUOYFBNSHGJ-UHFFFAOYSA-N 1 2 257.268 2.713 50 30 CFEALO Cc1nnc(Sc2[nH+]cc3ccccn32)c(C#N)c1C ZINC000253418203 383457862 /nfs/dbraw/zinc/45/78/62/383457862.db2.gz MLGBUHQXNQEJIB-UHFFFAOYSA-N 1 2 281.344 2.764 50 30 CFEALO C=CCn1cc(C[N@@H+](C)[C@@H](C)c2ccon2)c(C)n1 ZINC000055370174 393620300 /nfs/dbraw/zinc/62/03/00/393620300.db2.gz KGLRTQUCGQOHOM-LBPRGKRZSA-N 1 2 260.341 2.559 50 30 CFEALO C=CCn1cc(C[N@H+](C)[C@@H](C)c2ccon2)c(C)n1 ZINC000055370174 393620305 /nfs/dbraw/zinc/62/03/05/393620305.db2.gz KGLRTQUCGQOHOM-LBPRGKRZSA-N 1 2 260.341 2.559 50 30 CFEALO CCCCCCCC(=O)NCCCn1cc[nH+]c1 ZINC000102369546 397594293 /nfs/dbraw/zinc/59/42/93/397594293.db2.gz JNLMHXFIDJLWMA-UHFFFAOYSA-N 1 2 251.374 2.750 50 30 CFEALO Nc1ccc(NC=C2C(=O)O[NH+]=C2c2ccccc2)cc1 ZINC000006534192 170211371 /nfs/dbraw/zinc/21/13/71/170211371.db2.gz LNNWIMBHQSMFIS-UVTDQMKNSA-N 1 2 279.299 2.526 50 30 CFEALO Cc1cc(C)nc(NC(=[NH2+])Nc2ccc3ncccc3c2)n1 ZINC000022079129 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ZINC000055403173 518744687 /nfs/dbraw/zinc/74/46/87/518744687.db2.gz VNNCASPQFPFBER-UHFFFAOYSA-N 1 2 265.360 2.758 50 30 CFEALO C=CCC1(C(=O)N2CCC(n3cc[nH+]c3)CC2)CCC1 ZINC000190792558 534581967 /nfs/dbraw/zinc/58/19/67/534581967.db2.gz RGXFKJXYMAIEIP-UHFFFAOYSA-N 1 2 273.380 2.793 50 30 CFEALO C=CCCC(=O)N1CC[NH2+][C@@H](c2cccc(Cl)c2)C1 ZINC000366925418 527070525 /nfs/dbraw/zinc/07/05/25/527070525.db2.gz LLYRXQMYAQOOFM-CQSZACIVSA-N 1 2 278.783 2.779 50 30 CFEALO C[C@H](OC(=O)c1ccc(-n2cc[nH+]c2)cc1)C(C)(C)C#N ZINC000097231069 347707830 /nfs/dbraw/zinc/70/78/30/347707830.db2.gz RFZCCOZSFAWJRR-LBPRGKRZSA-N 1 2 283.331 2.967 50 30 CFEALO CC(C)N(C)c1ccc(C=CC(=O)c2c[nH]cn2)c[nH+]1 ZINC000606445332 351271434 /nfs/dbraw/zinc/27/14/34/351271434.db2.gz ITJVESMOCZKONR-XQRVVYSFSA-N 1 2 270.336 2.545 50 30 CFEALO CC(=O)c1c([NH+]=CN(C)C)nc(C)nc1-c1ccccc1 ZINC000013147524 372017223 /nfs/dbraw/zinc/01/72/23/372017223.db2.gz RYGSFVIUECDRSU-LICLKQGHSA-N 1 2 282.347 2.876 50 30 CFEALO 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/nfs/dbraw/zinc/78/13/51/374781351.db2.gz RKUKBJGDRBYWLS-INIZCTEOSA-N 1 2 258.365 2.624 50 30 CFEALO COc1ccc(-c2n[nH]cc2C[N@@H+]2CCC[C@H](C#N)C2)cc1 ZINC000097711792 375578743 /nfs/dbraw/zinc/57/87/43/375578743.db2.gz CNXONCBQPOBKBM-CYBMUJFWSA-N 1 2 296.374 2.821 50 30 CFEALO COc1ccc(-c2n[nH]cc2C[N@H+]2CCC[C@H](C#N)C2)cc1 ZINC000097711792 375578750 /nfs/dbraw/zinc/57/87/50/375578750.db2.gz CNXONCBQPOBKBM-CYBMUJFWSA-N 1 2 296.374 2.821 50 30 CFEALO CC#CC[NH2+][C@@H](C)c1nc(-c2ccc(F)cc2)no1 ZINC000328587363 382550261 /nfs/dbraw/zinc/55/02/61/382550261.db2.gz HETDONUKGWSOQM-JTQLQIEISA-N 1 2 259.284 2.550 50 30 CFEALO Cc1[nH]c2c([nH+]1)CC[C@@H](C(=O)N[C@@H]1COc3ccccc31)C2 ZINC000328592751 382550510 /nfs/dbraw/zinc/55/05/10/382550510.db2.gz KNVSKPJXCBSJPI-IAQYHMDHSA-N 1 2 297.358 2.913 50 30 CFEALO Cc1[nH]c2c([nH+]1)C[C@H](C(=O)N[C@@H]1COc3ccccc31)CC2 ZINC000328592751 382550516 /nfs/dbraw/zinc/55/05/16/382550516.db2.gz KNVSKPJXCBSJPI-IAQYHMDHSA-N 1 2 297.358 2.913 50 30 CFEALO C=CC(=O)NC[C@@H](c1ccc(C)s1)[NH+]1CCOCC1 ZINC000328599943 382552053 /nfs/dbraw/zinc/55/20/53/382552053.db2.gz URSHVOGWBOHVHH-LBPRGKRZSA-N 1 2 280.393 2.572 50 30 CFEALO C=CCNC(=O)C[NH2+][C@H](c1ccccc1)c1ccccn1 ZINC000025417959 393492914 /nfs/dbraw/zinc/49/29/14/393492914.db2.gz KPIBUYPEOWROGV-QGZVFWFLSA-N 1 2 281.359 2.903 50 30 CFEALO C[N@H+](CC(=O)[C@@H](C#N)c1ccccc1)Cc1ccccc1 ZINC000054649315 393619330 /nfs/dbraw/zinc/61/93/30/393619330.db2.gz YNOGELFAGWINTN-KRWDZBQOSA-N 1 2 278.355 2.995 50 30 CFEALO C[N@@H+](CC(=O)[C@@H](C#N)c1ccccc1)Cc1ccccc1 ZINC000054649315 393619332 /nfs/dbraw/zinc/61/93/32/393619332.db2.gz YNOGELFAGWINTN-KRWDZBQOSA-N 1 2 278.355 2.995 50 30 CFEALO C=CCc1cc(C)cc(C)c1OCC[NH+]1CCOCC1 ZINC000020639760 171269117 /nfs/dbraw/zinc/26/91/17/171269117.db2.gz VCHDWKQJOOJSGM-UHFFFAOYSA-N 1 2 275.392 2.743 50 30 CFEALO C[N@H+](Cc1cccc2c1OC(F)(F)O2)CC(C)(C)C#N ZINC000414450512 262927899 /nfs/dbraw/zinc/92/78/99/262927899.db2.gz GIKPCJQFLUKTKR-UHFFFAOYSA-N 1 2 282.290 2.990 50 30 CFEALO C[N@@H+](Cc1cccc2c1OC(F)(F)O2)CC(C)(C)C#N ZINC000414450512 262927901 /nfs/dbraw/zinc/92/79/01/262927901.db2.gz GIKPCJQFLUKTKR-UHFFFAOYSA-N 1 2 282.290 2.990 50 30 CFEALO C=CCN(Cc1[nH]cc[nH+]1)Cc1cccc(OC)c1 ZINC000055245547 518800248 /nfs/dbraw/zinc/80/02/48/518800248.db2.gz YGCJGDDCISHIQN-UHFFFAOYSA-N 1 2 257.337 2.607 50 30 CFEALO Cn1c2ccccc2[nH+]c1CCCNc1cccc(C#N)n1 ZINC000301563234 527049302 /nfs/dbraw/zinc/04/93/02/527049302.db2.gz JTYMNVKPZJZOST-UHFFFAOYSA-N 1 2 291.358 2.885 50 30 CFEALO Cn1cc[nH+]c1/C=C\C(=O)c1c[nH]c2cc(F)ccc21 ZINC000096032926 185068257 /nfs/dbraw/zinc/06/82/57/185068257.db2.gz HAGBVFQIOBHTNH-PLNGDYQASA-N 1 2 269.279 2.937 50 30 CFEALO N#Cc1ccc(C(=O)Nc2ccccc2-c2[nH]cc[nH+]2)nc1 ZINC000079000697 347284508 /nfs/dbraw/zinc/28/45/08/347284508.db2.gz SUNHDQWGUHDRDO-UHFFFAOYSA-N 1 2 289.298 2.596 50 30 CFEALO C[C@]1(C#N)CCCN(C(=O)c2ccccc2-c2[nH]cc[nH+]2)C1 ZINC000584894111 348730209 /nfs/dbraw/zinc/73/02/09/348730209.db2.gz AQWOSKLLNIVAEF-QGZVFWFLSA-N 1 2 294.358 2.843 50 30 CFEALO Cc1c[nH]c(CNc2nc(C)c(C#N)cc2Cl)[nH+]1 ZINC000585132833 348734481 /nfs/dbraw/zinc/73/44/81/348734481.db2.gz ZFJWGEHOSROLSB-UHFFFAOYSA-N 1 2 261.716 2.559 50 30 CFEALO Cc1cc(C)nc(NC(=[NH2+])Nc2cccc(Cl)c2)n1 ZINC000004008836 371827470 /nfs/dbraw/zinc/82/74/70/371827470.db2.gz FPVMOLBHYYLCCE-UHFFFAOYSA-N 1 2 275.743 2.805 50 30 CFEALO C(#CC12CC3CC(CC(C3)C1)C2)C[NH+]1CCOCC1 ZINC000019781552 372185969 /nfs/dbraw/zinc/18/59/69/372185969.db2.gz FNLGSMGENJHGNQ-UHFFFAOYSA-N 1 2 259.393 2.538 50 30 CFEALO C#CC[N@H+]1CCCC[C@@H]1C(=O)Nc1ccc2[nH]c(C)cc2c1 ZINC000056888478 373574575 /nfs/dbraw/zinc/57/45/75/373574575.db2.gz DLJIQUNSHYCNBI-QGZVFWFLSA-N 1 2 295.386 2.903 50 30 CFEALO C#CC[N@@H+]1CCCC[C@@H]1C(=O)Nc1ccc2[nH]c(C)cc2c1 ZINC000056888478 373574584 /nfs/dbraw/zinc/57/45/84/373574584.db2.gz DLJIQUNSHYCNBI-QGZVFWFLSA-N 1 2 295.386 2.903 50 30 CFEALO C[N@H+](Cc1cccc(C#N)c1)Cc1cc([N+](=O)[O-])ccc1O ZINC000069559342 374074822 /nfs/dbraw/zinc/07/48/22/374074822.db2.gz MWLVVNKYCJFQPV-UHFFFAOYSA-N 1 2 297.314 2.804 50 30 CFEALO C[N@@H+](Cc1cccc(C#N)c1)Cc1cc([N+](=O)[O-])ccc1O ZINC000069559342 374074828 /nfs/dbraw/zinc/07/48/28/374074828.db2.gz MWLVVNKYCJFQPV-UHFFFAOYSA-N 1 2 297.314 2.804 50 30 CFEALO C=C(Cl)C[N@@H+]1CCCN(C(=O)c2cccs2)CC1 ZINC000071902320 374230535 /nfs/dbraw/zinc/23/05/35/374230535.db2.gz WNEFKVGJIQOBEP-UHFFFAOYSA-N 1 2 284.812 2.649 50 30 CFEALO C=C(Cl)C[N@H+]1CCCN(C(=O)c2cccs2)CC1 ZINC000071902320 374230546 /nfs/dbraw/zinc/23/05/46/374230546.db2.gz WNEFKVGJIQOBEP-UHFFFAOYSA-N 1 2 284.812 2.649 50 30 CFEALO N#CCC[N@@H+](C[C@H](O)c1cccc(Cl)c1)C1CC1 ZINC000072581059 374266567 /nfs/dbraw/zinc/26/65/67/374266567.db2.gz FQNJOVPCWLCAOV-AWEZNQCLSA-N 1 2 264.756 2.751 50 30 CFEALO N#CCC[N@H+](C[C@H](O)c1cccc(Cl)c1)C1CC1 ZINC000072581059 374266573 /nfs/dbraw/zinc/26/65/73/374266573.db2.gz FQNJOVPCWLCAOV-AWEZNQCLSA-N 1 2 264.756 2.751 50 30 CFEALO C[N@@H+]1CCN(C(=O)c2cc(C#N)cs2)c2ccccc2C1 ZINC000089382897 374898399 /nfs/dbraw/zinc/89/83/99/374898399.db2.gz YTEFEOQHCXJSBW-UHFFFAOYSA-N 1 2 297.383 2.712 50 30 CFEALO C[N@H+]1CCN(C(=O)c2cc(C#N)cs2)c2ccccc2C1 ZINC000089382897 374898402 /nfs/dbraw/zinc/89/84/02/374898402.db2.gz YTEFEOQHCXJSBW-UHFFFAOYSA-N 1 2 297.383 2.712 50 30 CFEALO C=C[C@@H](C)NC(=O)N1CC[NH+]([C@@H](C)c2ccsc2)CC1 ZINC000097142994 375530499 /nfs/dbraw/zinc/53/04/99/375530499.db2.gz SNVYTIDVDWQRFY-OLZOCXBDSA-N 1 2 293.436 2.711 50 30 CFEALO C[C@@H](c1ccsc1)N1CC[NH+](CCCC#N)CC1 ZINC000097378925 375556771 /nfs/dbraw/zinc/55/67/71/375556771.db2.gz UYGWJOHQFJBBOE-ZDUSSCGKSA-N 1 2 263.410 2.730 50 30 CFEALO NC(CCO)=[NH+]OCc1sc2ccccc2c1Cl ZINC000121376343 376818614 /nfs/dbraw/zinc/81/86/14/376818614.db2.gz GLRWDZCORUDQOQ-UHFFFAOYSA-N 1 2 284.768 2.726 50 30 CFEALO CC#CC[NH2+][C@H](C)c1nc(-c2ccc(F)cc2)no1 ZINC000328587364 382550358 /nfs/dbraw/zinc/55/03/58/382550358.db2.gz HETDONUKGWSOQM-SNVBAGLBSA-N 1 2 259.284 2.550 50 30 CFEALO COCCN(C)c1ccc(/C=C/c2ccncc2C#N)c[nH+]1 ZINC000390834527 382618728 /nfs/dbraw/zinc/61/87/28/382618728.db2.gz AITRZHGBHHXWGD-HWKANZROSA-N 1 2 294.358 2.601 50 30 CFEALO CC(=O)c1c([NH+]=CN(C)C)nc(C)nc1-c1ccccc1 ZINC000252627625 383423192 /nfs/dbraw/zinc/42/31/92/383423192.db2.gz RYGSFVIUECDRSU-UHFFFAOYSA-N 1 2 282.347 2.876 50 30 CFEALO CC[C@@H]1c2[nH+]ccn2CCCN1C(=O)c1ccc(C#N)cc1 ZINC000257178374 383489864 /nfs/dbraw/zinc/48/98/64/383489864.db2.gz BSPVAPGVALJPDN-OAHLLOKOSA-N 1 2 294.358 2.752 50 30 CFEALO C=C(Cl)CN1CC[NH+]([C@H](C)c2cccnc2)CC1 ZINC000096424731 393829379 /nfs/dbraw/zinc/82/93/79/393829379.db2.gz XEBCLVKONRUKEE-CYBMUJFWSA-N 1 2 265.788 2.513 50 30 CFEALO C#Cc1cccc(NC(=O)Cn2c(C)[nH+]c3ccccc32)c1 ZINC000047249731 543087240 /nfs/dbraw/zinc/08/72/40/543087240.db2.gz WVVDIRWWYZOKJA-UHFFFAOYSA-N 1 2 289.338 2.965 50 30 CFEALO CN(C)C=[NH+]Nc1ncc(C(F)(F)F)cc1Cl ZINC000005197812 170075755 /nfs/dbraw/zinc/07/57/55/170075755.db2.gz DZEVPLVIHMZNKB-PJQLUOCWSA-N 1 2 266.654 2.671 50 30 CFEALO Cc1ccc(C(C)C)c(OCC#CC[NH+]2CCOCC2)c1 ZINC000020390114 171179018 /nfs/dbraw/zinc/17/90/18/171179018.db2.gz MRDHNNGSGKXAHN-UHFFFAOYSA-N 1 2 287.403 2.833 50 30 CFEALO CN(Cc1cccn1-c1cccc(C#N)c1)Cc1[nH]cc[nH+]1 ZINC000071422175 176160999 /nfs/dbraw/zinc/16/09/99/176160999.db2.gz QPNFCDVPZOEJCB-UHFFFAOYSA-N 1 2 291.358 2.704 50 30 CFEALO C[N@H+](CCC#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000054339282 282397975 /nfs/dbraw/zinc/39/79/75/282397975.db2.gz PRIAGQZDFWAQPW-QWHCGFSZSA-N 1 2 285.174 2.797 50 30 CFEALO C[N@@H+](CCC#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000054339282 282397977 /nfs/dbraw/zinc/39/79/77/282397977.db2.gz PRIAGQZDFWAQPW-QWHCGFSZSA-N 1 2 285.174 2.797 50 30 CFEALO C=CCNC(=O)[C@H](C)[NH2+][C@@H](C)c1csc(C(C)C)n1 ZINC000097141071 185545448 /nfs/dbraw/zinc/54/54/48/185545448.db2.gz YRLBHJGOFOZELK-QWRGUYRKSA-N 1 2 281.425 2.608 50 30 CFEALO CC(C)(C(=O)Nc1cc[nH+]cc1O)c1cccc(C#N)c1 ZINC000097237541 347708489 /nfs/dbraw/zinc/70/84/89/347708489.db2.gz ARYUWQRNCUUABB-UHFFFAOYSA-N 1 2 281.315 2.575 50 30 CFEALO N#Cc1cc2n(n1)CCC[N@@H+](Cc1cccc(Cl)c1)C2 ZINC000670447974 540998331 /nfs/dbraw/zinc/99/83/31/540998331.db2.gz YQJRFKQYTQUJAN-UHFFFAOYSA-N 1 2 286.766 2.814 50 30 CFEALO N#Cc1cc2n(n1)CCC[N@H+](Cc1cccc(Cl)c1)C2 ZINC000670447974 540998332 /nfs/dbraw/zinc/99/83/32/540998332.db2.gz YQJRFKQYTQUJAN-UHFFFAOYSA-N 1 2 286.766 2.814 50 30 CFEALO N#CC(=NNc1ccc(F)cc1)C(=[NH2+])N1CCCCC1 ZINC000000062884 371520616 /nfs/dbraw/zinc/52/06/16/371520616.db2.gz WWBSPSFJRHDQLC-QFVQXBGYSA-N 1 2 273.315 2.580 50 30 CFEALO C=C(C)C[N@@H+](CC)Cc1cc([N+](=O)[O-])ccc1O ZINC000000217919 371561057 /nfs/dbraw/zinc/56/10/57/371561057.db2.gz URWZEDZQGLGFTE-UHFFFAOYSA-N 1 2 250.298 2.698 50 30 CFEALO C=C(C)C[N@H+](CC)Cc1cc([N+](=O)[O-])ccc1O ZINC000000217919 371561062 /nfs/dbraw/zinc/56/10/62/371561062.db2.gz URWZEDZQGLGFTE-UHFFFAOYSA-N 1 2 250.298 2.698 50 30 CFEALO C[N@H+](CC(=O)Nc1cccc(C#N)c1)Cc1ccccc1F ZINC000003456887 371802342 /nfs/dbraw/zinc/80/23/42/371802342.db2.gz MLWFSUXGJZRSDH-UHFFFAOYSA-N 1 2 297.333 2.768 50 30 CFEALO C[N@@H+](CC(=O)Nc1cccc(C#N)c1)Cc1ccccc1F ZINC000003456887 371802346 /nfs/dbraw/zinc/80/23/46/371802346.db2.gz MLWFSUXGJZRSDH-UHFFFAOYSA-N 1 2 297.333 2.768 50 30 CFEALO CCC(=O)ONC(=[NH2+])COc1ccc(Cl)cc1Cl ZINC000004391733 371855603 /nfs/dbraw/zinc/85/56/03/371855603.db2.gz DSFCVXJBSYIDJI-UHFFFAOYSA-N 1 2 291.134 2.598 50 30 CFEALO C(#CC[NH+]1CCOCC1)COc1ccc2ccccc2c1 ZINC000016623100 372114015 /nfs/dbraw/zinc/11/40/15/372114015.db2.gz WGPMWZIJXNPIFR-UHFFFAOYSA-N 1 2 281.355 2.554 50 30 CFEALO COc1cccc(C[N@H+](C)C[C@H](C#N)CCC#N)c1OC ZINC000032514480 372443301 /nfs/dbraw/zinc/44/33/01/372443301.db2.gz IRAXYYBRLNDWCD-ZDUSSCGKSA-N 1 2 287.363 2.579 50 30 CFEALO COc1cccc(C[N@@H+](C)C[C@H](C#N)CCC#N)c1OC ZINC000032514480 372443302 /nfs/dbraw/zinc/44/33/02/372443302.db2.gz IRAXYYBRLNDWCD-ZDUSSCGKSA-N 1 2 287.363 2.579 50 30 CFEALO C=CCNc1nc2c(cnn2C)c(NCc2ccccc2)[nH+]1 ZINC000033266213 372488643 /nfs/dbraw/zinc/48/86/43/372488643.db2.gz QNEJVUPBKVVUII-UHFFFAOYSA-N 1 2 294.362 2.573 50 30 CFEALO N#Cc1ccccc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000057286396 373584620 /nfs/dbraw/zinc/58/46/20/373584620.db2.gz MNWPCWHCPZVMQH-UHFFFAOYSA-N 1 2 277.371 2.880 50 30 CFEALO C=CCCC(=O)N[C@H](c1[nH+]ccn1C)c1ccc(OC)cc1 ZINC000065554097 373887079 /nfs/dbraw/zinc/88/70/79/373887079.db2.gz CZISEMHYIDZHMY-INIZCTEOSA-N 1 2 299.374 2.601 50 30 CFEALO C[C@H](C#N)N1CC[NH+]([C@@H](C)c2ccc(F)cc2F)CC1 ZINC000097372020 375552230 /nfs/dbraw/zinc/55/22/30/375552230.db2.gz QMKDAFXYLNIRJY-NEPJUHHUSA-N 1 2 279.334 2.555 50 30 CFEALO CCc1[nH+]cc(C=Nc2nc3ccccc3n2C)n1C ZINC000252636554 383423158 /nfs/dbraw/zinc/42/31/58/383423158.db2.gz XJZUTULULHRLSM-UHFFFAOYSA-N 1 2 267.336 2.620 50 30 CFEALO C=CC[C@@H](CC)NC(=O)NCCc1cn2ccccc2[nH+]1 ZINC000252494346 131135518 /nfs/dbraw/zinc/13/55/18/131135518.db2.gz NSSUAKJRUNMHKM-CYBMUJFWSA-N 1 2 286.379 2.531 50 30 CFEALO C[N@H+](CC(=O)[C@H](C#N)c1ccccc1)Cc1ccccc1 ZINC000054649316 393619190 /nfs/dbraw/zinc/61/91/90/393619190.db2.gz YNOGELFAGWINTN-QGZVFWFLSA-N 1 2 278.355 2.995 50 30 CFEALO C[N@@H+](CC(=O)[C@H](C#N)c1ccccc1)Cc1ccccc1 ZINC000054649316 393619194 /nfs/dbraw/zinc/61/91/94/393619194.db2.gz YNOGELFAGWINTN-QGZVFWFLSA-N 1 2 278.355 2.995 50 30 CFEALO C=CCn1cc(C[N@H+](CC=C)Cc2cccnc2)c(C)n1 ZINC000055281183 393620130 /nfs/dbraw/zinc/62/01/30/393620130.db2.gz WNBKQUXORIEVFX-UHFFFAOYSA-N 1 2 282.391 2.961 50 30 CFEALO C=CCn1cc(C[N@@H+](CC=C)Cc2cccnc2)c(C)n1 ZINC000055281183 393620137 /nfs/dbraw/zinc/62/01/37/393620137.db2.gz WNBKQUXORIEVFX-UHFFFAOYSA-N 1 2 282.391 2.961 50 30 CFEALO Cc1ccccc1C(N)=[NH+]OCc1cccc(F)c1 ZINC000007987827 170312164 /nfs/dbraw/zinc/31/21/64/170312164.db2.gz IGFPJPNKYPDMTA-UHFFFAOYSA-N 1 2 258.296 2.971 50 30 CFEALO C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000328592569 287279581 /nfs/dbraw/zinc/27/95/81/287279581.db2.gz DMJFCBVVMSGOFO-BZPMIXESSA-N 1 2 261.369 2.981 50 30 CFEALO C#CC[N@H+]1CCCC[C@@H]1C(=O)Nc1ccc(C)c(C)c1 ZINC000040134924 174193635 /nfs/dbraw/zinc/19/36/35/174193635.db2.gz XXILXTXFSKVPSH-MRXNPFEDSA-N 1 2 270.376 2.730 50 30 CFEALO C#CC[N@@H+]1CCCC[C@@H]1C(=O)Nc1ccc(C)c(C)c1 ZINC000040134924 174193638 /nfs/dbraw/zinc/19/36/38/174193638.db2.gz XXILXTXFSKVPSH-MRXNPFEDSA-N 1 2 270.376 2.730 50 30 CFEALO Cc1[nH]c[nH+]c1-c1cc(C(C)(C)C)nc(N)c1C#N ZINC000071738533 176257534 /nfs/dbraw/zinc/25/75/34/176257534.db2.gz LFRFSACGTWPHMX-UHFFFAOYSA-N 1 2 255.325 2.532 50 30 CFEALO CC(C)=C1Oc2c(ccc(O)c2C[NH+]2CCCC2)C1=O ZINC000041513456 277321543 /nfs/dbraw/zinc/32/15/43/277321543.db2.gz LQTQEQLPCPDTDS-UHFFFAOYSA-N 1 2 273.332 2.857 50 30 CFEALO C=CC[N@@H+](Cc1nccn1C)Cc1ccccc1C ZINC000055343846 518800040 /nfs/dbraw/zinc/80/00/40/518800040.db2.gz ZSJVDKKULKRPCU-UHFFFAOYSA-N 1 2 255.365 2.917 50 30 CFEALO C=CC[N@H+](Cc1nccn1C)Cc1ccccc1C ZINC000055343846 518800043 /nfs/dbraw/zinc/80/00/43/518800043.db2.gz ZSJVDKKULKRPCU-UHFFFAOYSA-N 1 2 255.365 2.917 50 30 CFEALO [NH2+]=C(NOC(=O)Cc1ccccc1)c1ccccc1Cl ZINC000013497306 230371184 /nfs/dbraw/zinc/37/11/84/230371184.db2.gz GWUGZOZPXGRRLD-UHFFFAOYSA-N 1 2 288.734 2.746 50 30 CFEALO C[N@H+](Cc1cccnc1)Cc1cc(F)ccc1C#N ZINC000095981764 185054529 /nfs/dbraw/zinc/05/45/29/185054529.db2.gz KBZCTPJIIFKQKF-UHFFFAOYSA-N 1 2 255.296 2.724 50 30 CFEALO C[N@@H+](Cc1cccnc1)Cc1cc(F)ccc1C#N ZINC000095981764 185054530 /nfs/dbraw/zinc/05/45/30/185054530.db2.gz KBZCTPJIIFKQKF-UHFFFAOYSA-N 1 2 255.296 2.724 50 30 CFEALO C=CCNC(=O)Nc1cccc(-c2c[nH+]c3n2CCC3)c1 ZINC000085471579 179076668 /nfs/dbraw/zinc/07/66/68/179076668.db2.gz WGMKRNPEEGMXCS-UHFFFAOYSA-N 1 2 282.347 2.804 50 30 CFEALO Nc1cc[nH+]c(C(F)(F)C(F)(F)C(F)(F)F)c1 ZINC000144844288 347942177 /nfs/dbraw/zinc/94/21/77/347942177.db2.gz WQZOSTMPRFRBTQ-UHFFFAOYSA-N 1 2 262.128 2.953 50 30 CFEALO C=CCOc1ccccc1C(=O)N1CC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000404295734 348590679 /nfs/dbraw/zinc/59/06/79/348590679.db2.gz WZXFPMLAZQXDJY-CYBMUJFWSA-N 1 2 297.358 2.604 50 30 CFEALO CC(C)N(C)c1ccc(C=CC(=O)c2c[nH]cn2)c[nH+]1 ZINC000585135922 348735260 /nfs/dbraw/zinc/73/52/60/348735260.db2.gz ITJVESMOCZKONR-GQCTYLIASA-N 1 2 270.336 2.545 50 30 CFEALO C=CCCCN(C)C(=O)NCc1[nH+]cc(C)c(OC)c1C ZINC000084258080 540197870 /nfs/dbraw/zinc/19/78/70/540197870.db2.gz NPAFSKYUJZIKNW-UHFFFAOYSA-N 1 2 291.395 2.815 50 30 CFEALO Cc1cc(C[N@@H+](C)Cc2ccccc2C#N)ccn1 ZINC000670467806 541007384 /nfs/dbraw/zinc/00/73/84/541007384.db2.gz OIEWAKMEIONDBB-UHFFFAOYSA-N 1 2 251.333 2.894 50 30 CFEALO Cc1cc(C[N@H+](C)Cc2ccccc2C#N)ccn1 ZINC000670467806 541007387 /nfs/dbraw/zinc/00/73/87/541007387.db2.gz OIEWAKMEIONDBB-UHFFFAOYSA-N 1 2 251.333 2.894 50 30 CFEALO N#CCC[C@@H](C#N)Cn1c[nH+]c2cc(F)c(F)cc21 ZINC000025257573 372293538 /nfs/dbraw/zinc/29/35/38/372293538.db2.gz DWPIDPPAVZHBBW-VIFPVBQESA-N 1 2 260.247 2.758 50 30 CFEALO C=CCN(CC=C)C(=O)C[N@@H+](C)Cc1ccccc1Cl ZINC000040161829 372780376 /nfs/dbraw/zinc/78/03/76/372780376.db2.gz XSYHZRCFMYDNKW-UHFFFAOYSA-N 1 2 292.810 2.972 50 30 CFEALO C=CCN(CC=C)C(=O)C[N@H+](C)Cc1ccccc1Cl ZINC000040161829 372780379 /nfs/dbraw/zinc/78/03/79/372780379.db2.gz XSYHZRCFMYDNKW-UHFFFAOYSA-N 1 2 292.810 2.972 50 30 CFEALO Cc1cc(C[NH+]2CCC(Oc3ccc(C#N)cc3)CC2)no1 ZINC000069567412 374075079 /nfs/dbraw/zinc/07/50/79/374075079.db2.gz PIPPCKQCELRNCE-UHFFFAOYSA-N 1 2 297.358 2.898 50 30 CFEALO Cn1cc([C@@H]2CCC[N@@H+]2Cc2cc(C#N)ccc2F)cn1 ZINC000069773728 374096228 /nfs/dbraw/zinc/09/62/28/374096228.db2.gz XBBGQYPGEHJART-INIZCTEOSA-N 1 2 284.338 2.768 50 30 CFEALO Cn1cc([C@@H]2CCC[N@H+]2Cc2cc(C#N)ccc2F)cn1 ZINC000069773728 374096234 /nfs/dbraw/zinc/09/62/34/374096234.db2.gz XBBGQYPGEHJART-INIZCTEOSA-N 1 2 284.338 2.768 50 30 CFEALO Cn1c2ccccc2[nH+]c1CCCNc1ncccc1C#N ZINC000080760400 374670507 /nfs/dbraw/zinc/67/05/07/374670507.db2.gz JXWISGWICSGWGR-UHFFFAOYSA-N 1 2 291.358 2.885 50 30 CFEALO Cc1[nH]c2c([nH+]1)CC[C@@H](C(=O)N[C@H]1COc3ccccc31)C2 ZINC000328592750 382549888 /nfs/dbraw/zinc/54/98/88/382549888.db2.gz KNVSKPJXCBSJPI-ABAIWWIYSA-N 1 2 297.358 2.913 50 30 CFEALO 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C=CC[NH+]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000055070005 518864339 /nfs/dbraw/zinc/86/43/39/518864339.db2.gz ALITUWPKUARGSR-UHFFFAOYSA-N 1 2 286.419 2.928 50 30 CFEALO C=CC[NH+]1CCN(C(=O)c2ccc(CCC)cc2)CC1 ZINC000055058995 518864509 /nfs/dbraw/zinc/86/45/09/518864509.db2.gz HYGYPXGYVHYMHP-UHFFFAOYSA-N 1 2 272.392 2.583 50 30 CFEALO CC(C)(C)[C@H](Cn1cc[nH+]c1)NC(=O)c1cccc(C#N)c1 ZINC000067872396 518957461 /nfs/dbraw/zinc/95/74/61/518957461.db2.gz UEAYATUMVMIAFC-HNNXBMFYSA-N 1 2 296.374 2.599 50 30 CFEALO Cc1cc(N)nc(S[C@H](C#N)C2CCCCC2)[nH+]1 ZINC000071908671 346923099 /nfs/dbraw/zinc/92/30/99/346923099.db2.gz KWMYJQQGQNUBKO-LLVKDONJSA-N 1 2 262.382 2.932 50 30 CFEALO C[C@@H](OC(=O)c1ccc(-n2cc[nH+]c2)cc1)C(C)(C)C#N ZINC000097231071 347707787 /nfs/dbraw/zinc/70/77/87/347707787.db2.gz RFZCCOZSFAWJRR-GFCCVEGCSA-N 1 2 283.331 2.967 50 30 CFEALO Nc1ccc(NC=C2C(=O)O[NH+]=C2c2ccccc2)cc1 ZINC000106106574 186102642 /nfs/dbraw/zinc/10/26/42/186102642.db2.gz LNNWIMBHQSMFIS-GXDHUFHOSA-N 1 2 279.299 2.526 50 30 CFEALO OCC/[NH+]=C/c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000016671258 372116317 /nfs/dbraw/zinc/11/63/17/372116317.db2.gz QSIPHPLGPPTIRM-CPNJWEJPSA-N 1 2 291.354 2.951 50 30 CFEALO C=CCN1C(=N)[N@H+](CC(=O)c2ccco2)c2ccccc21 ZINC000019706417 372181004 /nfs/dbraw/zinc/18/10/04/372181004.db2.gz HPKQPYCUSAZNLU-UHFFFAOYSA-N 1 2 281.315 2.584 50 30 CFEALO C=CCN1C(=N)[N@@H+](CC(=O)c2ccco2)c2ccccc21 ZINC000019706417 372181013 /nfs/dbraw/zinc/18/10/13/372181013.db2.gz HPKQPYCUSAZNLU-UHFFFAOYSA-N 1 2 281.315 2.584 50 30 CFEALO C=CCNC(=O)[C@@H](C)[NH2+][C@@H](C)c1csc(C(C)C)n1 ZINC000097141075 375529044 /nfs/dbraw/zinc/52/90/44/375529044.db2.gz YRLBHJGOFOZELK-WDEREUQCSA-N 1 2 281.425 2.608 50 30 CFEALO C[C@@H]1CC(=O)C=C(NN(C)c2ccc(C(F)(F)F)c[nH+]2)C1 ZINC000100946616 375631043 /nfs/dbraw/zinc/63/10/43/375631043.db2.gz LMRKRLYIIJLWEQ-VIFPVBQESA-N 1 2 299.296 2.924 50 30 CFEALO C[C@@H]1CC(=O)C=C([NH2+]N(C)c2ccc(C(F)(F)F)cn2)C1 ZINC000100946616 375631046 /nfs/dbraw/zinc/63/10/46/375631046.db2.gz LMRKRLYIIJLWEQ-VIFPVBQESA-N 1 2 299.296 2.924 50 30 CFEALO CNc1ccccc1C(=O)NCCNc1cccc[nH+]1 ZINC000328592585 382550631 /nfs/dbraw/zinc/55/06/31/382550631.db2.gz KQZQKJRFCQRBJB-UHFFFAOYSA-N 1 2 270.336 2.540 50 30 CFEALO C=CC[C@H](CC)NC(=O)NCCc1cn2ccccc2[nH+]1 ZINC000252494347 131135380 /nfs/dbraw/zinc/13/53/80/131135380.db2.gz NSSUAKJRUNMHKM-ZDUSSCGKSA-N 1 2 286.379 2.531 50 30 CFEALO C=CCc1ccccc1OCCOCCn1cc[nH+]c1 ZINC000012379106 393472658 /nfs/dbraw/zinc/47/26/58/393472658.db2.gz NEVKWVQJQSZKGL-UHFFFAOYSA-N 1 2 272.348 2.707 50 30 CFEALO C=CC[N@H+](Cc1ccco1)Cc1ccc(OC)nc1 ZINC000055370292 393620542 /nfs/dbraw/zinc/62/05/42/393620542.db2.gz IBOJCJMTZXKGLS-UHFFFAOYSA-N 1 2 258.321 2.871 50 30 CFEALO C=CC[N@@H+](Cc1ccco1)Cc1ccc(OC)nc1 ZINC000055370292 393620548 /nfs/dbraw/zinc/62/05/48/393620548.db2.gz IBOJCJMTZXKGLS-UHFFFAOYSA-N 1 2 258.321 2.871 50 30 CFEALO CCOc1ccccc1CN(CC#N)CCCn1cc[nH+]c1 ZINC000071893009 393641675 /nfs/dbraw/zinc/64/16/75/393641675.db2.gz CKRCPCLLRAATLR-UHFFFAOYSA-N 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