smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCCC[NH2+][C@@H]1C[N@@H+](C)C[C@H]1C 388644203 538435496 /nfs/dbraw/zinc/43/54/96/538435496.db2.gz PPYWSPOASNCFJT-GHMZBOCLSA-N 2 2 182.311 1.492 10 30 ADEELP C=CCCC[NH2+][C@@H]1C[N@H+](C)C[C@H]1C 388644203 538435497 /nfs/dbraw/zinc/43/54/97/538435497.db2.gz PPYWSPOASNCFJT-GHMZBOCLSA-N 2 2 182.311 1.492 10 30 ADEELP C=CCCC[NH2+][C@@H]1C[N@@H+](C)C[C@@H]1C 388644207 538435502 /nfs/dbraw/zinc/43/55/02/538435502.db2.gz PPYWSPOASNCFJT-WDEREUQCSA-N 2 2 182.311 1.492 10 30 ADEELP C=CCCC[NH2+][C@@H]1C[N@H+](C)C[C@@H]1C 388644207 538435503 /nfs/dbraw/zinc/43/55/03/538435503.db2.gz PPYWSPOASNCFJT-WDEREUQCSA-N 2 2 182.311 1.492 10 30 ADEELP C=CCCC[NH2+][C@H]1C[N@@H+](C)C[C@H]1C 388644204 538435879 /nfs/dbraw/zinc/43/58/79/538435879.db2.gz PPYWSPOASNCFJT-MNOVXSKESA-N 2 2 182.311 1.492 10 30 ADEELP C=CCCC[NH2+][C@H]1C[N@H+](C)C[C@H]1C 388644204 538435880 /nfs/dbraw/zinc/43/58/80/538435880.db2.gz PPYWSPOASNCFJT-MNOVXSKESA-N 2 2 182.311 1.492 10 30 ADEELP C=CCCC[NH2+][C@H]1C[N@@H+](C)C[C@@H]1C 388644206 538435969 /nfs/dbraw/zinc/43/59/69/538435969.db2.gz PPYWSPOASNCFJT-QWRGUYRKSA-N 2 2 182.311 1.492 10 30 ADEELP C=CCCC[NH2+][C@H]1C[N@H+](C)C[C@@H]1C 388644206 538435970 /nfs/dbraw/zinc/43/59/70/538435970.db2.gz PPYWSPOASNCFJT-QWRGUYRKSA-N 2 2 182.311 1.492 10 30 ADEELP C=CCCCC[NH2+][C@@H]1C[N@@H+](C)C[C@@H]1C 389271902 538440199 /nfs/dbraw/zinc/44/01/99/538440199.db2.gz MCOVYVXNSIBVLH-NWDGAFQWSA-N 2 2 196.338 1.882 10 30 ADEELP C=CCCCC[NH2+][C@@H]1C[N@H+](C)C[C@@H]1C 389271902 538440200 /nfs/dbraw/zinc/44/02/00/538440200.db2.gz MCOVYVXNSIBVLH-NWDGAFQWSA-N 2 2 196.338 1.882 10 30 ADEELP C=CCCCC[NH2+][C@@H]1C[N@@H+](C)C[C@H]1C 389271905 538440680 /nfs/dbraw/zinc/44/06/80/538440680.db2.gz MCOVYVXNSIBVLH-VXGBXAGGSA-N 2 2 196.338 1.882 10 30 ADEELP C=CCCCC[NH2+][C@H]1C[N@@H+](C)C[C@@H]1C 389271904 538440610 /nfs/dbraw/zinc/44/06/10/538440610.db2.gz MCOVYVXNSIBVLH-RYUDHWBXSA-N 2 2 196.338 1.882 10 30 ADEELP C=CCCCC[NH2+][C@H]1C[N@H+](C)C[C@@H]1C 389271904 538440612 /nfs/dbraw/zinc/44/06/12/538440612.db2.gz MCOVYVXNSIBVLH-RYUDHWBXSA-N 2 2 196.338 1.882 10 30 ADEELP C=CCCCC[NH2+][C@@H]1C[N@H+](C)C[C@H]1C 389271905 538440682 /nfs/dbraw/zinc/44/06/82/538440682.db2.gz MCOVYVXNSIBVLH-VXGBXAGGSA-N 2 2 196.338 1.882 10 30 ADEELP CC(C)(C)[NH2+]CCCC/C(N)=[NH+]/O 70604537 571681913 /nfs/dbraw/zinc/68/19/13/571681913.db2.gz MZUJHDCUDYRJLA-UHFFFAOYSA-N 2 2 187.287 1.291 10 30 ADEELP CC1(C)C[C@@H]1[NH2+]CCCC/C(N)=[NH+]/O 70607904 571686436 /nfs/dbraw/zinc/68/64/36/571686436.db2.gz BSNGYEQAISCKPH-QMMMGPOBSA-N 2 2 199.298 1.291 10 30 ADEELP C=CCC[NH2+][C@H](C[NH3+])c1ccccc1 168658886 571736441 /nfs/dbraw/zinc/73/64/41/571736441.db2.gz MDOPLGQVGWSKLK-GFCCVEGCSA-N 2 2 190.290 1.852 10 30 ADEELP CC(C)[C@H](C[NH3+])C[N@H+](C)[C@H](C)CC#N 300241189 572021416 /nfs/dbraw/zinc/02/14/16/572021416.db2.gz IKBIHSYHYUTQRG-GHMZBOCLSA-N 2 2 197.326 1.451 10 30 ADEELP CC(C)[C@H](C[NH3+])C[N@@H+](C)[C@H](C)CC#N 300241189 572021418 /nfs/dbraw/zinc/02/14/18/572021418.db2.gz IKBIHSYHYUTQRG-GHMZBOCLSA-N 2 2 197.326 1.451 10 30 ADEELP C=C(C)C[N@@H+](C)C[C@H]1[NH2+]CCC[C@@H]1C 235544197 571979401 /nfs/dbraw/zinc/97/94/01/571979401.db2.gz OPBKHHDXDRZBIY-NWDGAFQWSA-N 2 2 196.338 1.882 10 30 ADEELP C=C(C)C[N@H+](C)C[C@H]1[NH2+]CCC[C@@H]1C 235544197 571979403 /nfs/dbraw/zinc/97/94/03/571979403.db2.gz OPBKHHDXDRZBIY-NWDGAFQWSA-N 2 2 196.338 1.882 10 30 ADEELP C=CC[N@@H+](C)C[C@H]1[NH2+]CCC[C@@H]1C 235544428 571979941 /nfs/dbraw/zinc/97/99/41/571979941.db2.gz JIUGNMRLTFALKO-WDEREUQCSA-N 2 2 182.311 1.492 10 30 ADEELP C=CC[N@H+](C)C[C@H]1[NH2+]CCC[C@@H]1C 235544428 571979943 /nfs/dbraw/zinc/97/99/43/571979943.db2.gz JIUGNMRLTFALKO-WDEREUQCSA-N 2 2 182.311 1.492 10 30 ADEELP CC[C@@H](C)[N@H+](C)CCC/C(N)=[NH+]/O 37110236 572095604 /nfs/dbraw/zinc/09/56/04/572095604.db2.gz SMHKNXHUANNCPD-MRVPVSSYSA-N 2 2 187.287 1.243 10 30 ADEELP CC[C@@H](C)[N@@H+](C)CCC/C(N)=[NH+]/O 37110236 572095607 /nfs/dbraw/zinc/09/56/07/572095607.db2.gz SMHKNXHUANNCPD-MRVPVSSYSA-N 2 2 187.287 1.243 10 30 ADEELP C#C[C@@H]([NH2+]Cc1[nH]c[nH+]c1C)C(C)C 300871767 571996751 /nfs/dbraw/zinc/99/67/51/571996751.db2.gz HRMJBMIXVWODOS-SNVBAGLBSA-N 2 2 191.278 1.466 10 30 ADEELP C=CC[N@@H+](C)C[C@@H]1[NH2+]CCC[C@H]1C 300228085 572007648 /nfs/dbraw/zinc/00/76/48/572007648.db2.gz JIUGNMRLTFALKO-MNOVXSKESA-N 2 2 182.311 1.492 10 30 ADEELP C=CC[N@H+](C)C[C@@H]1[NH2+]CCC[C@H]1C 300228085 572007651 /nfs/dbraw/zinc/00/76/51/572007651.db2.gz JIUGNMRLTFALKO-MNOVXSKESA-N 2 2 182.311 1.492 10 30 ADEELP CC[N@H+](CCC#N)CC(C)(C)C[NH3+] 82282626 572019305 /nfs/dbraw/zinc/01/93/05/572019305.db2.gz MWTWSHDMZOOKPU-UHFFFAOYSA-N 2 2 183.299 1.207 10 30 ADEELP CC(C)C[N@H+](C)CCC/C(N)=[NH+]/O 37108636 572094971 /nfs/dbraw/zinc/09/49/71/572094971.db2.gz LKLQKFRRVFFERQ-UHFFFAOYSA-N 2 2 187.287 1.101 10 30 ADEELP CC(C)C[N@@H+](C)CCC/C(N)=[NH+]/O 37108636 572094974 /nfs/dbraw/zinc/09/49/74/572094974.db2.gz LKLQKFRRVFFERQ-UHFFFAOYSA-N 2 2 187.287 1.101 10 30 ADEELP CCCc1[nH+]ccn1C[C@@](C)([NH3+])C#N 69964533 572162818 /nfs/dbraw/zinc/16/28/18/572162818.db2.gz RPOWKDWSOLTJQF-JTQLQIEISA-N 2 2 192.266 1.077 10 30 ADEELP C=CCCC[NH2+][C@H]1C[NH+]2CCC1CC2 70591483 572240806 /nfs/dbraw/zinc/24/08/06/572240806.db2.gz NVDMHERFYGTLBI-LBPRGKRZSA-N 2 2 194.322 1.636 10 30 ADEELP C=CC[NH2+][C@@H](C[NH3+])c1ccc(C)cc1 83759341 572388727 /nfs/dbraw/zinc/38/87/27/572388727.db2.gz SMEOLRZPIDICGZ-LBPRGKRZSA-N 2 2 190.290 1.770 10 30 ADEELP C=CC[C@H](Cc1[nH+]ccn1C)[NH2+]C 128499745 573050851 /nfs/dbraw/zinc/05/08/51/573050851.db2.gz NLOXDIVAVKWSMH-SECBINFHSA-N 2 2 179.267 1.127 10 30 ADEELP C[C@@H](C#N)c1c[nH+]c(CC[NH+](C)C)[nH]1 74268656 572518897 /nfs/dbraw/zinc/51/88/97/572518897.db2.gz GCBIPWMVGNQKTB-QMMMGPOBSA-N 2 2 192.266 1.141 10 30 ADEELP C=C(CC)C[NH2+]CCn1cc[nH+]c1 85057797 572641387 /nfs/dbraw/zinc/64/13/87/572641387.db2.gz LTJSHDZONOZZCM-UHFFFAOYSA-N 2 2 179.267 1.439 10 30 ADEELP C=CC[N@@H+]1CCC[C@@]12CC[NH2+]C2 885288220 757517848 /nfs/dbraw/zinc/51/78/48/757517848.db2.gz YHDQWRMAXLCAST-JTQLQIEISA-N 2 2 166.268 1.000 10 30 ADEELP C=CC[N@H+]1CCC[C@@]12CC[NH2+]C2 885288220 757517870 /nfs/dbraw/zinc/51/78/70/757517870.db2.gz YHDQWRMAXLCAST-JTQLQIEISA-N 2 2 166.268 1.000 10 30 ADEELP C=CC[N@@H+]1CCC[C@]12CC[NH2+]C2 885288221 757527051 /nfs/dbraw/zinc/52/70/51/757527051.db2.gz YHDQWRMAXLCAST-SNVBAGLBSA-N 2 2 166.268 1.000 10 30 ADEELP C=CC[N@H+]1CCC[C@]12CC[NH2+]C2 885288221 757527072 /nfs/dbraw/zinc/52/70/72/757527072.db2.gz YHDQWRMAXLCAST-SNVBAGLBSA-N 2 2 166.268 1.000 10 30 ADEELP C#C[C@](C)(CC)[N@@H+]1CC[C@@H]([NH2+]C)C1 306998953 572831030 /nfs/dbraw/zinc/83/10/30/572831030.db2.gz YSLCDEIBQCISDL-GHMZBOCLSA-N 2 2 180.295 1.082 10 30 ADEELP C#C[C@](C)(CC)[N@H+]1CC[C@@H]([NH2+]C)C1 306998953 572831032 /nfs/dbraw/zinc/83/10/32/572831032.db2.gz YSLCDEIBQCISDL-GHMZBOCLSA-N 2 2 180.295 1.082 10 30 ADEELP C=C(C)C[C@H](C[NH+](C)C)[NH2+]CC 86062992 572851739 /nfs/dbraw/zinc/85/17/39/572851739.db2.gz PXCRVEGFAJWDNZ-SNVBAGLBSA-N 2 2 170.300 1.492 10 30 ADEELP C[C@H](C[NH3+])[N@H+](C)CC#CC(C)(C)C 307077332 572872369 /nfs/dbraw/zinc/87/23/69/572872369.db2.gz LZNKBPJKVLGMSD-SNVBAGLBSA-N 2 2 182.311 1.315 10 30 ADEELP C[C@H](C[NH3+])[N@@H+](C)CC#CC(C)(C)C 307077332 572872370 /nfs/dbraw/zinc/87/23/70/572872370.db2.gz LZNKBPJKVLGMSD-SNVBAGLBSA-N 2 2 182.311 1.315 10 30 ADEELP CC(C)(C)[NH2+]CCC[NH2+]CCC#N 308156797 572872373 /nfs/dbraw/zinc/87/23/73/572872373.db2.gz RXGYGJAAEBKAMC-UHFFFAOYSA-N 2 2 183.299 1.268 10 30 ADEELP C=CC[NH2+]CC[NH2+]Cc1ccsc1 86140045 572872391 /nfs/dbraw/zinc/87/23/91/572872391.db2.gz AVMSKKLWMXRICT-UHFFFAOYSA-N 2 2 196.319 1.613 10 30 ADEELP C=CC[NH2+]CC[NH2+]CCc1ccco1 86140001 572872440 /nfs/dbraw/zinc/87/24/40/572872440.db2.gz MUZNROWPHJJOAR-UHFFFAOYSA-N 2 2 194.278 1.187 10 30 ADEELP C[C@H](C[C@@H]1CCCC[NH2+]1)[NH2+]CCC#N 86498794 572946019 /nfs/dbraw/zinc/94/60/19/572946019.db2.gz FHDWNDKPELJWHU-MNOVXSKESA-N 2 2 195.310 1.410 10 30 ADEELP C=CC[NH2+]Cc1ccc2[nH+]ccn2c1 308495736 573106053 /nfs/dbraw/zinc/10/60/53/573106053.db2.gz AAVKMZBZYFUGKO-UHFFFAOYSA-N 2 2 187.246 1.610 10 30 ADEELP C=CCN(CC)c1cc[nH+]c(C[NH3+])c1 131941493 573121710 /nfs/dbraw/zinc/12/17/10/573121710.db2.gz LHSPDQIGYPDPOG-UHFFFAOYSA-N 2 2 191.278 1.553 10 30 ADEELP C=CC[N@@H+](CC)[C@@H](C)C[NH2+]CC 132028734 573188986 /nfs/dbraw/zinc/18/89/86/573188986.db2.gz YMHRDEGOBFUBNI-JTQLQIEISA-N 2 2 170.300 1.492 10 30 ADEELP C=CC[N@H+](CC)[C@@H](C)C[NH2+]CC 132028734 573188993 /nfs/dbraw/zinc/18/89/93/573188993.db2.gz YMHRDEGOBFUBNI-JTQLQIEISA-N 2 2 170.300 1.492 10 30 ADEELP C=CC[N@@H+](CC)[C@H](CC)C[NH2+]C 132037707 573193099 /nfs/dbraw/zinc/19/30/99/573193099.db2.gz SUQLLKJURGQPLM-SNVBAGLBSA-N 2 2 170.300 1.492 10 30 ADEELP C=CC[N@H+](CC)[C@H](CC)C[NH2+]C 132037707 573193103 /nfs/dbraw/zinc/19/31/03/573193103.db2.gz SUQLLKJURGQPLM-SNVBAGLBSA-N 2 2 170.300 1.492 10 30 ADEELP Cc1[nH+]ccn1[C@@H](C)C[C@](C)([NH3+])C#N 82802584 573204970 /nfs/dbraw/zinc/20/49/70/573204970.db2.gz ZEOVQKQQMUQSNQ-WPRPVWTQSA-N 2 2 192.266 1.384 10 30 ADEELP C[C@H](C[C@](C)([NH3+])C#N)n1cc[nH+]c1 82802571 573205083 /nfs/dbraw/zinc/20/50/83/573205083.db2.gz VDCSHKXPSHXZSZ-BDAKNGLRSA-N 2 2 178.239 1.075 10 30 ADEELP C=CC[N@H+](C1CC1)[C@H](CC)C[NH3+] 132122914 573221018 /nfs/dbraw/zinc/22/10/18/573221018.db2.gz VRPWCFWYWVIPPJ-SECBINFHSA-N 2 2 168.284 1.374 10 30 ADEELP C=CC[N@@H+](C1CC1)[C@H](CC)C[NH3+] 132122914 573221024 /nfs/dbraw/zinc/22/10/24/573221024.db2.gz VRPWCFWYWVIPPJ-SECBINFHSA-N 2 2 168.284 1.374 10 30 ADEELP C=CC[N@H+](C1CC1)[C@@H](C[NH2+]C)C(C)C 132147969 573226802 /nfs/dbraw/zinc/22/68/02/573226802.db2.gz WEAUKDMXRLRLBR-LBPRGKRZSA-N 2 2 196.338 1.881 10 30 ADEELP C=CC[N@@H+](C1CC1)[C@@H](C[NH2+]C)C(C)C 132147969 573226806 /nfs/dbraw/zinc/22/68/06/573226806.db2.gz WEAUKDMXRLRLBR-LBPRGKRZSA-N 2 2 196.338 1.881 10 30 ADEELP C[C@H](CCC#N)[NH2+][C@@]1(C)CC[N@H+](C)C1 716581216 573227029 /nfs/dbraw/zinc/22/70/29/573227029.db2.gz PERZRKORJJBPLH-MNOVXSKESA-N 2 2 195.310 1.362 10 30 ADEELP C[C@H](CCC#N)[NH2+][C@@]1(C)CC[N@@H+](C)C1 716581216 573227037 /nfs/dbraw/zinc/22/70/37/573227037.db2.gz PERZRKORJJBPLH-MNOVXSKESA-N 2 2 195.310 1.362 10 30 ADEELP C=CC[N@H+](C1CC1)[C@H](C[NH2+]C)C(C)C 132147758 573229397 /nfs/dbraw/zinc/22/93/97/573229397.db2.gz WEAUKDMXRLRLBR-GFCCVEGCSA-N 2 2 196.338 1.881 10 30 ADEELP C=CC[N@@H+](C1CC1)[C@H](C[NH2+]C)C(C)C 132147758 573229403 /nfs/dbraw/zinc/22/94/03/573229403.db2.gz WEAUKDMXRLRLBR-GFCCVEGCSA-N 2 2 196.338 1.881 10 30 ADEELP C/[NH+]=C(\SC)[C@@H]1CCC[N@H+](C)C1 259401215 573270364 /nfs/dbraw/zinc/27/03/64/573270364.db2.gz YQEYOSOMQQCSAS-SREPSJJZSA-N 2 2 186.324 1.720 10 30 ADEELP C/[NH+]=C(\SC)[C@@H]1CCC[N@@H+](C)C1 259401215 573270370 /nfs/dbraw/zinc/27/03/70/573270370.db2.gz YQEYOSOMQQCSAS-SREPSJJZSA-N 2 2 186.324 1.720 10 30 ADEELP C=CC[N@@H+](C)[C@H](C)C[NH2+]CCC 132292238 573286094 /nfs/dbraw/zinc/28/60/94/573286094.db2.gz LKMDADQOWRWQRK-SNVBAGLBSA-N 2 2 170.300 1.492 10 30 ADEELP C=CC[N@H+](C)[C@H](C)C[NH2+]CCC 132292238 573286100 /nfs/dbraw/zinc/28/61/00/573286100.db2.gz LKMDADQOWRWQRK-SNVBAGLBSA-N 2 2 170.300 1.492 10 30 ADEELP CC[C@@H](C#N)C[NH2+]CCC[NH+](C)C 258620941 573286138 /nfs/dbraw/zinc/28/61/38/573286138.db2.gz JNIUDJZJVAWQRI-JTQLQIEISA-N 2 2 183.299 1.077 10 30 ADEELP CC[C@H](C#N)C[NH2+]C[C@@H]1CC[N@H+](C)C1 259067547 573286323 /nfs/dbraw/zinc/28/63/23/573286323.db2.gz UEDQXQGSPDRJDN-MNOVXSKESA-N 2 2 195.310 1.077 10 30 ADEELP CC[C@H](C#N)C[NH2+]C[C@@H]1CC[N@@H+](C)C1 259067547 573286329 /nfs/dbraw/zinc/28/63/29/573286329.db2.gz UEDQXQGSPDRJDN-MNOVXSKESA-N 2 2 195.310 1.077 10 30 ADEELP CC[C@@H](C#N)C[NH2+]C[C@H]1CC[N@H+](C)C1 259067549 573286354 /nfs/dbraw/zinc/28/63/54/573286354.db2.gz UEDQXQGSPDRJDN-WDEREUQCSA-N 2 2 195.310 1.077 10 30 ADEELP CC[C@@H](C#N)C[NH2+]C[C@H]1CC[N@@H+](C)C1 259067549 573286361 /nfs/dbraw/zinc/28/63/61/573286361.db2.gz UEDQXQGSPDRJDN-WDEREUQCSA-N 2 2 195.310 1.077 10 30 ADEELP CC[C@@H](C#N)C[NH2+]C[C@@H]1CC[N@H+](C)C1 259067548 573286439 /nfs/dbraw/zinc/28/64/39/573286439.db2.gz UEDQXQGSPDRJDN-QWRGUYRKSA-N 2 2 195.310 1.077 10 30 ADEELP CC[C@@H](C#N)C[NH2+]C[C@@H]1CC[N@@H+](C)C1 259067548 573286442 /nfs/dbraw/zinc/28/64/42/573286442.db2.gz UEDQXQGSPDRJDN-QWRGUYRKSA-N 2 2 195.310 1.077 10 30 ADEELP CC[C@H](C#N)C[NH2+]CCC[NH+](C)C 258620947 573290581 /nfs/dbraw/zinc/29/05/81/573290581.db2.gz JNIUDJZJVAWQRI-SNVBAGLBSA-N 2 2 183.299 1.077 10 30 ADEELP C=CC[C@@H](C)[C@@H]([NH3+])Cn1cc[nH+]c1 715801323 573418888 /nfs/dbraw/zinc/41/88/88/573418888.db2.gz XVCWSPGVYBQFGP-ZJUUUORDSA-N 2 2 179.267 1.423 10 30 ADEELP C[C@H](C#N)[C@@H](C)[NH2+][C@H](C)CC[NH+](C)C 308568365 573418893 /nfs/dbraw/zinc/41/88/93/573418893.db2.gz JBBUBLVKQDHPJX-GMTAPVOTSA-N 2 2 197.326 1.464 10 30 ADEELP C#C[C@H]([NH2+]CCC)c1c[nH+]cn1C 126248743 573443406 /nfs/dbraw/zinc/44/34/06/573443406.db2.gz XDUFCIYEUZXYFO-VIFPVBQESA-N 2 2 177.251 1.094 10 30 ADEELP C=CC[N@H+]1C[C@@H]([NH2+]C)CC1(C)C 259459347 573460515 /nfs/dbraw/zinc/46/05/15/573460515.db2.gz PYPQUFMEUOGDEM-VIFPVBQESA-N 2 2 168.284 1.245 10 30 ADEELP C=CC[N@@H+]1C[C@@H]([NH2+]C)CC1(C)C 259459347 573460519 /nfs/dbraw/zinc/46/05/19/573460519.db2.gz PYPQUFMEUOGDEM-VIFPVBQESA-N 2 2 168.284 1.245 10 30 ADEELP C#CC[N@@H+](C)C[C@H]([NH3+])CCCC 130302869 573481578 /nfs/dbraw/zinc/48/15/78/573481578.db2.gz HSPGHIFKYYKZQZ-SNVBAGLBSA-N 2 2 168.284 1.069 10 30 ADEELP C#CC[N@H+](C)C[C@H]([NH3+])CCCC 130302869 573481586 /nfs/dbraw/zinc/48/15/86/573481586.db2.gz HSPGHIFKYYKZQZ-SNVBAGLBSA-N 2 2 168.284 1.069 10 30 ADEELP C[NH+](C)CCC[NH2+]CC(C)(C)C#N 258676031 573485073 /nfs/dbraw/zinc/48/50/73/573485073.db2.gz OWKAJEDTSIQERK-UHFFFAOYSA-N 2 2 183.299 1.077 10 30 ADEELP C=CC[N@@H+](CC)[C@H]1CCC[NH2+]C1 82500789 572036452 /nfs/dbraw/zinc/03/64/52/572036452.db2.gz PWTCWRFVHRJHFP-JTQLQIEISA-N 2 2 168.284 1.246 10 30 ADEELP C=CC[N@H+](CC)[C@H]1CCC[NH2+]C1 82500789 572036453 /nfs/dbraw/zinc/03/64/53/572036453.db2.gz PWTCWRFVHRJHFP-JTQLQIEISA-N 2 2 168.284 1.246 10 30 ADEELP C#CCCC[NH2+][C@H]1C[N@H+](CC)C[C@@H]1C 308609612 573504832 /nfs/dbraw/zinc/50/48/32/573504832.db2.gz QHUWDAXOTHTPRD-RYUDHWBXSA-N 2 2 194.322 1.330 10 30 ADEELP C#CCCC[NH2+][C@H]1C[N@@H+](CC)C[C@@H]1C 308609612 573504838 /nfs/dbraw/zinc/50/48/38/573504838.db2.gz QHUWDAXOTHTPRD-RYUDHWBXSA-N 2 2 194.322 1.330 10 30 ADEELP C#CC[NH2+][C@@H]1CCC[C@H]1n1cc[nH+]c1 68990470 572387288 /nfs/dbraw/zinc/38/72/88/572387288.db2.gz UPNBXBDTIXATBL-GHMZBOCLSA-N 2 2 189.262 1.200 10 30 ADEELP C=CC[NH2+][C@H](C[NH3+])c1ccc(F)cc1 83759689 572395267 /nfs/dbraw/zinc/39/52/67/572395267.db2.gz IZUJYKJJZJBOJU-LLVKDONJSA-N 2 2 194.253 1.601 10 30 ADEELP C=CC[NH2+][C@H](C[NH3+])c1ccsc1 83759845 572396270 /nfs/dbraw/zinc/39/62/70/572396270.db2.gz SWVXWLBNRMWXCQ-SECBINFHSA-N 2 2 182.292 1.524 10 30 ADEELP CC[C@@H](CC#N)[N@H+](C)CCC[NH2+]C 87472747 572505440 /nfs/dbraw/zinc/50/54/40/572505440.db2.gz CMWKTSJQYIZREE-JTQLQIEISA-N 2 2 183.299 1.220 10 30 ADEELP CC[C@@H](CC#N)[N@@H+](C)CCC[NH2+]C 87472747 572505444 /nfs/dbraw/zinc/50/54/44/572505444.db2.gz CMWKTSJQYIZREE-JTQLQIEISA-N 2 2 183.299 1.220 10 30 ADEELP C#CC[N@@H+](CC)C[C@@H]1CCCCC[NH2+]1 130400621 573530584 /nfs/dbraw/zinc/53/05/84/573530584.db2.gz HJMVUHYDSPILCM-LBPRGKRZSA-N 2 2 194.322 1.474 10 30 ADEELP C#CC[N@H+](CC)C[C@@H]1CCCCC[NH2+]1 130400621 573530590 /nfs/dbraw/zinc/53/05/90/573530590.db2.gz HJMVUHYDSPILCM-LBPRGKRZSA-N 2 2 194.322 1.474 10 30 ADEELP C#CC[N@@H+](CCC)CC1([NH3+])CCC1 130423776 573535649 /nfs/dbraw/zinc/53/56/49/573535649.db2.gz BTGFNMUINBBOFI-UHFFFAOYSA-N 2 2 180.295 1.213 10 30 ADEELP C#CC[N@H+](CCC)CC1([NH3+])CCC1 130423776 573535653 /nfs/dbraw/zinc/53/56/53/573535653.db2.gz BTGFNMUINBBOFI-UHFFFAOYSA-N 2 2 180.295 1.213 10 30 ADEELP C=C(C)C[N@H+](CC)C[C@H]1[NH2+]CC[C@H]1C 299898494 572721662 /nfs/dbraw/zinc/72/16/62/572721662.db2.gz ZMEXAJAUHKVWHP-VXGBXAGGSA-N 2 2 196.338 1.882 10 30 ADEELP C=C(C)C[N@@H+](CC)C[C@H]1[NH2+]CC[C@H]1C 299898494 572721665 /nfs/dbraw/zinc/72/16/65/572721665.db2.gz ZMEXAJAUHKVWHP-VXGBXAGGSA-N 2 2 196.338 1.882 10 30 ADEELP C=C[C@@H](C)[NH2+]C(C)(C)C[NH+](C)C 308629643 573549441 /nfs/dbraw/zinc/54/94/41/573549441.db2.gz BXRHBHXVBWICLQ-SECBINFHSA-N 2 2 170.300 1.491 10 30 ADEELP C#CC[N@@H+](CC)CC1([NH3+])CCCC1 130378015 573559639 /nfs/dbraw/zinc/55/96/39/573559639.db2.gz AKFSDWAMXBADKS-UHFFFAOYSA-N 2 2 180.295 1.213 10 30 ADEELP C#CC[N@H+](CC)CC1([NH3+])CCCC1 130378015 573559648 /nfs/dbraw/zinc/55/96/48/573559648.db2.gz AKFSDWAMXBADKS-UHFFFAOYSA-N 2 2 180.295 1.213 10 30 ADEELP C#CCC[C@@H]([NH3+])C(CC)(CC)[NH+](C)C 85750720 572795371 /nfs/dbraw/zinc/79/53/71/572795371.db2.gz BHIAJOXHBAHHDG-LLVKDONJSA-N 2 2 196.338 1.848 10 30 ADEELP C=C(Cl)C[NH2+]CCc1cn(C)c[nH+]1 313263716 572868840 /nfs/dbraw/zinc/86/88/40/572868840.db2.gz DYDNZUHRTJLNKU-UHFFFAOYSA-N 2 2 199.685 1.305 10 30 ADEELP CC#CCC[NH2+]C(C)(C)C[NH+](C)C 308633860 573572929 /nfs/dbraw/zinc/57/29/29/573572929.db2.gz WJTSURXNEMEEOG-UHFFFAOYSA-N 2 2 182.311 1.330 10 30 ADEELP CC[N@H+](CCC#N)[C@@H]1CCC[C@H]([NH3+])C1 86432229 572937843 /nfs/dbraw/zinc/93/78/43/572937843.db2.gz DOEGMWQJRSXWKK-WDEREUQCSA-N 2 2 195.310 1.492 10 30 ADEELP CC[N@@H+](CCC#N)[C@@H]1CCC[C@H]([NH3+])C1 86432229 572937846 /nfs/dbraw/zinc/93/78/46/572937846.db2.gz DOEGMWQJRSXWKK-WDEREUQCSA-N 2 2 195.310 1.492 10 30 ADEELP C#CC[N@@H+](CCC)C[C@H]1CCC[NH2+]1 130448050 573585645 /nfs/dbraw/zinc/58/56/45/573585645.db2.gz KCGXBSYAXDUCBV-LLVKDONJSA-N 2 2 180.295 1.084 10 30 ADEELP C#CC[N@H+](CCC)C[C@H]1CCC[NH2+]1 130448050 573585653 /nfs/dbraw/zinc/58/56/53/573585653.db2.gz KCGXBSYAXDUCBV-LLVKDONJSA-N 2 2 180.295 1.084 10 30 ADEELP C[C@H](CC#N)[NH2+][C@@H]1CC[C@@H]([NH+](C)C)C1 308639910 573588206 /nfs/dbraw/zinc/58/82/06/573588206.db2.gz DLJQBTCVOFLORH-GMTAPVOTSA-N 2 2 195.310 1.361 10 30 ADEELP C=C(C)C[NH2+][C@@H]1C[N@H+](C(C)C)C[C@@H]1C 308640740 573591365 /nfs/dbraw/zinc/59/13/65/573591365.db2.gz DRJPEEGBKUCYAW-NWDGAFQWSA-N 2 2 196.338 1.881 10 30 ADEELP C=C(C)C[NH2+][C@@H]1C[N@@H+](C(C)C)C[C@@H]1C 308640740 573591370 /nfs/dbraw/zinc/59/13/70/573591370.db2.gz DRJPEEGBKUCYAW-NWDGAFQWSA-N 2 2 196.338 1.881 10 30 ADEELP C=CCCCC[NH2+]CCCC(N)=[NH+]O 308477855 573028785 /nfs/dbraw/zinc/02/87/85/573028785.db2.gz LIEANOHWDYCTGA-UHFFFAOYSA-N 2 2 199.298 1.459 10 30 ADEELP C=C[C@H](C)[NH2+][C@@H]1C[N@H+](C(C)C)C[C@@H]1C 308495124 573069176 /nfs/dbraw/zinc/06/91/76/573069176.db2.gz CXKMTAABEPLILP-SDDRHHMPSA-N 2 2 196.338 1.879 10 30 ADEELP C=C[C@H](C)[NH2+][C@@H]1C[N@@H+](C(C)C)C[C@@H]1C 308495124 573069178 /nfs/dbraw/zinc/06/91/78/573069178.db2.gz CXKMTAABEPLILP-SDDRHHMPSA-N 2 2 196.338 1.879 10 30 ADEELP C(=[NH+]\C1CC[NH2+]CC1)\c1ccccc1 308260448 573088191 /nfs/dbraw/zinc/08/81/91/573088191.db2.gz JATWTYFNTADJIT-UVTDQMKNSA-N 2 2 188.274 1.858 10 30 ADEELP C#CC[N@@H+](C)C[C@@]1(CC)CCC[NH2+]1 215385853 573597849 /nfs/dbraw/zinc/59/78/49/573597849.db2.gz VCPQADMPZIDLMW-LLVKDONJSA-N 2 2 180.295 1.084 10 30 ADEELP C#CC[N@H+](C)C[C@@]1(CC)CCC[NH2+]1 215385853 573597854 /nfs/dbraw/zinc/59/78/54/573597854.db2.gz VCPQADMPZIDLMW-LLVKDONJSA-N 2 2 180.295 1.084 10 30 ADEELP C#CC[C@@H](C)[NH2+][C@@H]1CC[N@@H+](C(C)C)C1 224350072 573134991 /nfs/dbraw/zinc/13/49/91/573134991.db2.gz CRPGYKWFWUYMHX-VXGBXAGGSA-N 2 2 194.322 1.471 10 30 ADEELP C#CC[C@@H](C)[NH2+][C@@H]1CC[N@H+](C(C)C)C1 224350072 573134997 /nfs/dbraw/zinc/13/49/97/573134997.db2.gz CRPGYKWFWUYMHX-VXGBXAGGSA-N 2 2 194.322 1.471 10 30 ADEELP C=CC[N@@H+](C)[C@H](CC)C[NH2+]C 131989223 573137286 /nfs/dbraw/zinc/13/72/86/573137286.db2.gz IHKXBQTWDOSHPC-SECBINFHSA-N 2 2 156.273 1.102 10 30 ADEELP C=CC[N@@H+](C)[C@@H](CC)C[NH2+]C 131989016 573137900 /nfs/dbraw/zinc/13/79/00/573137900.db2.gz IHKXBQTWDOSHPC-VIFPVBQESA-N 2 2 156.273 1.102 10 30 ADEELP C=CC[N@H+](C)[C@@H](CC)C[NH2+]C 131989016 573137905 /nfs/dbraw/zinc/13/79/05/573137905.db2.gz IHKXBQTWDOSHPC-VIFPVBQESA-N 2 2 156.273 1.102 10 30 ADEELP C=CC[N@H+](C1CC1)[C@@H](C)C[NH2+]CC 132132333 573222993 /nfs/dbraw/zinc/22/29/93/573222993.db2.gz UWCJOZPRNFSVFA-JTQLQIEISA-N 2 2 182.311 1.635 10 30 ADEELP C=CC[N@@H+](C1CC1)[C@@H](C)C[NH2+]CC 132132333 573222995 /nfs/dbraw/zinc/22/29/95/573222995.db2.gz UWCJOZPRNFSVFA-JTQLQIEISA-N 2 2 182.311 1.635 10 30 ADEELP C=CC[N@H+](C1CC1)[C@H](C)C[NH2+]C1CC1 132136726 573228872 /nfs/dbraw/zinc/22/88/72/573228872.db2.gz GXRSSQQVPCEYRH-SNVBAGLBSA-N 2 2 194.322 1.777 10 30 ADEELP C=CC[N@@H+](C1CC1)[C@H](C)C[NH2+]C1CC1 132136726 573228876 /nfs/dbraw/zinc/22/88/76/573228876.db2.gz GXRSSQQVPCEYRH-SNVBAGLBSA-N 2 2 194.322 1.777 10 30 ADEELP CC#CCCCC[NH2+]CC[NH+](C)C 308349956 573333459 /nfs/dbraw/zinc/33/34/59/573333459.db2.gz XUETYYPESKFBGJ-UHFFFAOYSA-N 2 2 182.311 1.331 10 30 ADEELP C[NH2+]CCC[N@H+](C)C[C@@H](C#N)C1CC1 397415757 573363322 /nfs/dbraw/zinc/36/33/22/573363322.db2.gz XREBGCKKHDSUED-LLVKDONJSA-N 2 2 195.310 1.077 10 30 ADEELP C[NH2+]CCC[N@@H+](C)C[C@@H](C#N)C1CC1 397415757 573363327 /nfs/dbraw/zinc/36/33/27/573363327.db2.gz XREBGCKKHDSUED-LLVKDONJSA-N 2 2 195.310 1.077 10 30 ADEELP C=CC[NH2+]CC[NH2+]C[C@H](C)C1CC1 133220416 573382284 /nfs/dbraw/zinc/38/22/84/573382284.db2.gz CJAIJHZAMRHAIY-JTQLQIEISA-N 2 2 182.311 1.398 10 30 ADEELP C=C(C[NH3+])C[N@@H+](C)Cc1occc1C 308568632 573392858 /nfs/dbraw/zinc/39/28/58/573392858.db2.gz JCVLQKYAZRDMAU-UHFFFAOYSA-N 2 2 194.278 1.535 10 30 ADEELP C=C(C[NH3+])C[N@H+](C)Cc1occc1C 308568632 573392865 /nfs/dbraw/zinc/39/28/65/573392865.db2.gz JCVLQKYAZRDMAU-UHFFFAOYSA-N 2 2 194.278 1.535 10 30 ADEELP C[C@H]([NH2+][C@H](C)CC[NH+](C)C)[C@@H](C)C#N 308568364 573417755 /nfs/dbraw/zinc/41/77/55/573417755.db2.gz JBBUBLVKQDHPJX-AXFHLTTASA-N 2 2 197.326 1.464 10 30 ADEELP C[C@H](CC[NH+](C)C)[NH2+][C@H](C)[C@@H](C)C#N 308568367 573417842 /nfs/dbraw/zinc/41/78/42/573417842.db2.gz JBBUBLVKQDHPJX-HBNTYKKESA-N 2 2 197.326 1.464 10 30 ADEELP C[C@H](CC#N)[N@H+](C)[C@@H]1CC[C@H]([NH3+])C1 86432825 573422119 /nfs/dbraw/zinc/42/21/19/573422119.db2.gz RTZYXFIJURHMLK-KXUCPTDWSA-N 2 2 181.283 1.100 10 30 ADEELP C[C@H](CC#N)[N@@H+](C)[C@@H]1CC[C@H]([NH3+])C1 86432825 573422125 /nfs/dbraw/zinc/42/21/25/573422125.db2.gz RTZYXFIJURHMLK-KXUCPTDWSA-N 2 2 181.283 1.100 10 30 ADEELP C=CC[C@H](C)[C@H]([NH3+])Cn1cc[nH+]c1 715801316 573421801 /nfs/dbraw/zinc/42/18/01/573421801.db2.gz XVCWSPGVYBQFGP-VHSXEESVSA-N 2 2 179.267 1.423 10 30 ADEELP C[C@H](C#N)C[N@H+](C)[C@@H]1CCC[C@H]([NH3+])C1 86432235 573426790 /nfs/dbraw/zinc/42/67/90/573426790.db2.gz ZHXMIAHTTXRPGR-OUAUKWLOSA-N 2 2 195.310 1.348 10 30 ADEELP C[C@H](C#N)C[N@@H+](C)[C@@H]1CCC[C@H]([NH3+])C1 86432235 573426798 /nfs/dbraw/zinc/42/67/98/573426798.db2.gz ZHXMIAHTTXRPGR-OUAUKWLOSA-N 2 2 195.310 1.348 10 30 ADEELP C=CC[NH2+][C@@H](C)C[NH+]1CCCC1 50522131 573445076 /nfs/dbraw/zinc/44/50/76/573445076.db2.gz GLMIOEKUMRNJJR-JTQLQIEISA-N 2 2 168.284 1.246 10 30 ADEELP C=CC[NH2+][C@@H](CC(C)C)C[NH+](C)C 50522198 573445585 /nfs/dbraw/zinc/44/55/85/573445585.db2.gz YEYPFWQACOCPRA-NSHDSACASA-N 2 2 184.327 1.738 10 30 ADEELP C=CC[N@H+]1C[C@H]([NH2+]C)CC1(C)C 259459345 573461163 /nfs/dbraw/zinc/46/11/63/573461163.db2.gz PYPQUFMEUOGDEM-SECBINFHSA-N 2 2 168.284 1.245 10 30 ADEELP C=CC[N@@H+]1C[C@H]([NH2+]C)CC1(C)C 259459345 573461167 /nfs/dbraw/zinc/46/11/67/573461167.db2.gz PYPQUFMEUOGDEM-SECBINFHSA-N 2 2 168.284 1.245 10 30 ADEELP C=CC[NH2+]CC[NH2+][C@H]1C[C@@H]1CCC 233406090 573467131 /nfs/dbraw/zinc/46/71/31/573467131.db2.gz ISDUZKHAKXAZER-QWRGUYRKSA-N 2 2 182.311 1.540 10 30 ADEELP CC[C@H](C#N)[C@H]([NH3+])[C@@H]1CCC[N@H+](C)C1 259471290 573484083 /nfs/dbraw/zinc/48/40/83/573484083.db2.gz PDIGATXYJJMRIN-MXWKQRLJSA-N 2 2 195.310 1.205 10 30 ADEELP CC[C@H](C#N)[C@H]([NH3+])[C@@H]1CCC[N@@H+](C)C1 259471290 573484090 /nfs/dbraw/zinc/48/40/90/573484090.db2.gz PDIGATXYJJMRIN-MXWKQRLJSA-N 2 2 195.310 1.205 10 30 ADEELP C=CC[N@@H+]1C[C@H]([NH2+]C)CCC1(C)C 259478546 573496147 /nfs/dbraw/zinc/49/61/47/573496147.db2.gz RFFFWWBWLUOXLA-SNVBAGLBSA-N 2 2 182.311 1.635 10 30 ADEELP C=CC[N@H+]1C[C@H]([NH2+]C)CCC1(C)C 259478546 573496153 /nfs/dbraw/zinc/49/61/53/573496153.db2.gz RFFFWWBWLUOXLA-SNVBAGLBSA-N 2 2 182.311 1.635 10 30 ADEELP C#CCCC[NH2+][C@@H]1C[N@H+](CC)C[C@H]1C 308609613 573503154 /nfs/dbraw/zinc/50/31/54/573503154.db2.gz QHUWDAXOTHTPRD-VXGBXAGGSA-N 2 2 194.322 1.330 10 30 ADEELP C#CCCC[NH2+][C@@H]1C[N@@H+](CC)C[C@H]1C 308609613 573503161 /nfs/dbraw/zinc/50/31/61/573503161.db2.gz QHUWDAXOTHTPRD-VXGBXAGGSA-N 2 2 194.322 1.330 10 30 ADEELP C=CC[C@H](C)[NH2+][C@H]1CC[N@H+](C)C1 130276528 573505055 /nfs/dbraw/zinc/50/50/55/573505055.db2.gz YCSSVGMWBBRLSX-UWVGGRQHSA-N 2 2 168.284 1.245 10 30 ADEELP C=CC[C@H](C)[NH2+][C@H]1CC[N@@H+](C)C1 130276528 573505058 /nfs/dbraw/zinc/50/50/58/573505058.db2.gz YCSSVGMWBBRLSX-UWVGGRQHSA-N 2 2 168.284 1.245 10 30 ADEELP C=CC[N@@H+](CC(C)(C)[NH3+])[C@@H]1CCOC1 308872053 573606634 /nfs/dbraw/zinc/60/66/34/573606634.db2.gz ZKMDYYYIEOXKEV-SNVBAGLBSA-N 2 2 198.310 1.001 10 30 ADEELP C=CC[N@H+](CC(C)(C)[NH3+])[C@@H]1CCOC1 308872053 573606635 /nfs/dbraw/zinc/60/66/35/573606635.db2.gz ZKMDYYYIEOXKEV-SNVBAGLBSA-N 2 2 198.310 1.001 10 30 ADEELP C=CC[C@@H](C)[NH2+][C@H]1CC[N@H+](C)C1 130276750 573508529 /nfs/dbraw/zinc/50/85/29/573508529.db2.gz YCSSVGMWBBRLSX-ZJUUUORDSA-N 2 2 168.284 1.245 10 30 ADEELP C=CC[C@@H](C)[NH2+][C@H]1CC[N@@H+](C)C1 130276750 573508532 /nfs/dbraw/zinc/50/85/32/573508532.db2.gz YCSSVGMWBBRLSX-ZJUUUORDSA-N 2 2 168.284 1.245 10 30 ADEELP C#CC[N@@H+](C)C[C@@H]([NH3+])CCCC 130302665 573514769 /nfs/dbraw/zinc/51/47/69/573514769.db2.gz HSPGHIFKYYKZQZ-JTQLQIEISA-N 2 2 168.284 1.069 10 30 ADEELP C#CC[N@H+](C)C[C@@H]([NH3+])CCCC 130302665 573514774 /nfs/dbraw/zinc/51/47/74/573514774.db2.gz HSPGHIFKYYKZQZ-JTQLQIEISA-N 2 2 168.284 1.069 10 30 ADEELP C#CC[N@@H+](CCC)C[C@@H]([NH3+])C(C)C 130439844 573575561 /nfs/dbraw/zinc/57/55/61/573575561.db2.gz VXQKBPUQGUNFOX-LLVKDONJSA-N 2 2 182.311 1.315 10 30 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CC(C)[C@H](C[NH+](C)C)[NH2+][C@@H](C)CC#N 49205161 574025287 /nfs/dbraw/zinc/02/52/87/574025287.db2.gz LPJFULKZWYLFQY-QWRGUYRKSA-N 2 2 197.326 1.464 10 30 ADEELP CC(C)[C@H](C[NH+](C)C)[NH2+]C[C@@H](C)C#N 49204799 574025468 /nfs/dbraw/zinc/02/54/68/574025468.db2.gz DWFNUAFALJZEQA-QWRGUYRKSA-N 2 2 197.326 1.322 10 30 ADEELP C[C@H](C#N)C[NH2+][C@@H](C)Cn1cc[nH+]c1 49235252 574025610 /nfs/dbraw/zinc/02/56/10/574025610.db2.gz HQWYQJKRKSAPQN-ZJUUUORDSA-N 2 2 192.266 1.021 10 30 ADEELP C[C@H](C[NH+]1CCCC1)[NH2+]CCCC#N 49180272 574027708 /nfs/dbraw/zinc/02/77/08/574027708.db2.gz AXVUOONXTUQEJV-LLVKDONJSA-N 2 2 195.310 1.364 10 30 ADEELP C[C@@H](C[NH+]1CCCC1)[NH2+]CCCC#N 49180270 574028005 /nfs/dbraw/zinc/02/80/05/574028005.db2.gz AXVUOONXTUQEJV-NSHDSACASA-N 2 2 195.310 1.364 10 30 ADEELP C[C@H](CC#N)[NH2+][C@H](C)CC[NH+](C)C 49557460 574043229 /nfs/dbraw/zinc/04/32/29/574043229.db2.gz VWWIQHWHBFSGQH-NXEZZACHSA-N 2 2 183.299 1.218 10 30 ADEELP CC[C@H](CC#N)[NH2+][C@H](C)CC[NH+](C)C 49557362 574043309 /nfs/dbraw/zinc/04/33/09/574043309.db2.gz PTMKYFXIVALOGX-GHMZBOCLSA-N 2 2 197.326 1.608 10 30 ADEELP CC[C@@H](CC#N)[NH2+][C@H](C)CC[NH+](C)C 49557361 574043597 /nfs/dbraw/zinc/04/35/97/574043597.db2.gz PTMKYFXIVALOGX-MNOVXSKESA-N 2 2 197.326 1.608 10 30 ADEELP C[NH+](C)C1CCC([N@H+](C)CC#N)CC1 1168324601 760898714 /nfs/dbraw/zinc/89/87/14/760898714.db2.gz QYGPDCNLCXDUQK-UHFFFAOYSA-N 2 2 195.310 1.315 10 30 ADEELP C[NH+](C)C1CCC([N@@H+](C)CC#N)CC1 1168324601 760898715 /nfs/dbraw/zinc/89/87/15/760898715.db2.gz QYGPDCNLCXDUQK-UHFFFAOYSA-N 2 2 195.310 1.315 10 30 ADEELP C#CCCC[NH2+][C@H]1CCC[N@@H+](CC)C1 1181444485 761507053 /nfs/dbraw/zinc/50/70/53/761507053.db2.gz APPNYCGFYUJRTF-LBPRGKRZSA-N 2 2 194.322 1.474 10 30 ADEELP C#CCCC[NH2+][C@H]1CCC[N@H+](CC)C1 1181444485 761507065 /nfs/dbraw/zinc/50/70/65/761507065.db2.gz APPNYCGFYUJRTF-LBPRGKRZSA-N 2 2 194.322 1.474 10 30 ADEELP C#CCCC[NH2+][C@@H]1CCC[N@@H+](CC)C1 1181444482 761508025 /nfs/dbraw/zinc/50/80/25/761508025.db2.gz APPNYCGFYUJRTF-GFCCVEGCSA-N 2 2 194.322 1.474 10 30 ADEELP C#CCCC[NH2+][C@@H]1CCC[N@H+](CC)C1 1181444482 761508030 /nfs/dbraw/zinc/50/80/30/761508030.db2.gz APPNYCGFYUJRTF-GFCCVEGCSA-N 2 2 194.322 1.474 10 30 ADEELP C=CC[N@H+](C)Cc1c[nH+]ccc1N 1209731946 762322211 /nfs/dbraw/zinc/32/22/11/762322211.db2.gz VPWWDDMDGFGXGX-UHFFFAOYSA-N 2 2 177.251 1.112 10 30 ADEELP C=CC[N@@H+](C)Cc1c[nH+]ccc1N 1209731946 762322206 /nfs/dbraw/zinc/32/22/06/762322206.db2.gz VPWWDDMDGFGXGX-UHFFFAOYSA-N 2 2 177.251 1.112 10 30 ADEELP C=CC[N@@H+](CC[NH3+])C1CCCCC1 1236432642 764658203 /nfs/dbraw/zinc/65/82/03/764658203.db2.gz CDMGHYPOPAMFHG-UHFFFAOYSA-N 2 2 182.311 1.766 10 30 ADEELP C=CC[N@H+](CC[NH3+])C1CCCCC1 1236432642 764658210 /nfs/dbraw/zinc/65/82/10/764658210.db2.gz CDMGHYPOPAMFHG-UHFFFAOYSA-N 2 2 182.311 1.766 10 30 ADEELP CC[C@@H](CC#N)[NH2+]CCC[NH+](C)C 36679867 1169074814 /nfs/dbraw/zinc/07/48/14/1169074814.db2.gz DXNKJVMPOJOVBC-JTQLQIEISA-N 2 2 183.299 1.220 10 30 ADEELP CC[C@H](CC#N)[NH2+]CCC[NH+](C)C 36679869 1169075931 /nfs/dbraw/zinc/07/59/31/1169075931.db2.gz DXNKJVMPOJOVBC-SNVBAGLBSA-N 2 2 183.299 1.220 10 30 ADEELP CC[C@H](CC#N)[NH2+]C1CC[NH2+]CC1 54183966 1169096863 /nfs/dbraw/zinc/09/68/63/1169096863.db2.gz BLMUHAQDNGFNGB-SECBINFHSA-N 2 2 181.283 1.020 10 30 ADEELP C#CCC[NH+]1CC[C@H]2[C@@H]1CCC[N@H+]2C 720350973 673943051 /nfs/dbraw/zinc/94/30/51/673943051.db2.gz JLQLTMZPQGOQMV-RYUDHWBXSA-N 2 2 192.306 1.178 10 30 ADEELP C#CCC[N@@H+]1CC[C@H]2[C@@H]1CCC[NH+]2C 720350973 673943054 /nfs/dbraw/zinc/94/30/54/673943054.db2.gz JLQLTMZPQGOQMV-RYUDHWBXSA-N 2 2 192.306 1.178 10 30 ADEELP C=CCC[C@@H](C)[NH2+][C@H](C)C[NH+](C)C 132051110 1169185180 /nfs/dbraw/zinc/18/51/80/1169185180.db2.gz RHTGMHIQRCVNCG-GHMZBOCLSA-N 2 2 184.327 1.881 10 30 ADEELP C=CCC[C@H](C)[NH2+][C@H](C)C[NH+](C)C 132050918 1169185576 /nfs/dbraw/zinc/18/55/76/1169185576.db2.gz RHTGMHIQRCVNCG-WDEREUQCSA-N 2 2 184.327 1.881 10 30 ADEELP C#CCC[NH+]1CC[C@@H]2[C@H]1CCC[N@H+]2C 720350976 674067507 /nfs/dbraw/zinc/06/75/07/674067507.db2.gz JLQLTMZPQGOQMV-VXGBXAGGSA-N 2 2 192.306 1.178 10 30 ADEELP C#CCC[NH+]1CC[C@@H]2[C@H]1CCC[N@@H+]2C 720350976 674067508 /nfs/dbraw/zinc/06/75/08/674067508.db2.gz JLQLTMZPQGOQMV-VXGBXAGGSA-N 2 2 192.306 1.178 10 30 ADEELP C#CCC[N@H+]1CC[C@@H]2[C@H]1CCC[NH+]2C 720350976 674067512 /nfs/dbraw/zinc/06/75/12/674067512.db2.gz JLQLTMZPQGOQMV-VXGBXAGGSA-N 2 2 192.306 1.178 10 30 ADEELP C#CCC[N@@H+]1CC[C@@H]2[C@H]1CCC[NH+]2C 720350976 674067514 /nfs/dbraw/zinc/06/75/14/674067514.db2.gz JLQLTMZPQGOQMV-VXGBXAGGSA-N 2 2 192.306 1.178 10 30 ADEELP C#CCC[NH+]1CC[C@@H]2[C@@H]1CCC[N@H+]2C 720350959 674067741 /nfs/dbraw/zinc/06/77/41/674067741.db2.gz JLQLTMZPQGOQMV-NEPJUHHUSA-N 2 2 192.306 1.178 10 30 ADEELP C#CCC[NH+]1CC[C@@H]2[C@@H]1CCC[N@@H+]2C 720350959 674067746 /nfs/dbraw/zinc/06/77/46/674067746.db2.gz JLQLTMZPQGOQMV-NEPJUHHUSA-N 2 2 192.306 1.178 10 30 ADEELP C#CCC[N@H+]1CC[C@@H]2[C@@H]1CCC[NH+]2C 720350959 674067748 /nfs/dbraw/zinc/06/77/48/674067748.db2.gz JLQLTMZPQGOQMV-NEPJUHHUSA-N 2 2 192.306 1.178 10 30 ADEELP C#CCC[N@@H+]1CC[C@@H]2[C@@H]1CCC[NH+]2C 720350959 674067752 /nfs/dbraw/zinc/06/77/52/674067752.db2.gz JLQLTMZPQGOQMV-NEPJUHHUSA-N 2 2 192.306 1.178 10 30 ADEELP C#CCC[NH+]1CC[C@H]2[C@H]1CCC[N@H+]2C 720350969 674067774 /nfs/dbraw/zinc/06/77/74/674067774.db2.gz JLQLTMZPQGOQMV-NWDGAFQWSA-N 2 2 192.306 1.178 10 30 ADEELP C#CCC[NH+]1CC[C@H]2[C@H]1CCC[N@@H+]2C 720350969 674067778 /nfs/dbraw/zinc/06/77/78/674067778.db2.gz JLQLTMZPQGOQMV-NWDGAFQWSA-N 2 2 192.306 1.178 10 30 ADEELP C#CCC[N@H+]1CC[C@H]2[C@H]1CCC[NH+]2C 720350969 674067779 /nfs/dbraw/zinc/06/77/79/674067779.db2.gz JLQLTMZPQGOQMV-NWDGAFQWSA-N 2 2 192.306 1.178 10 30 ADEELP C#CCC[N@@H+]1CC[C@H]2[C@H]1CCC[NH+]2C 720350969 674067783 /nfs/dbraw/zinc/06/77/83/674067783.db2.gz JLQLTMZPQGOQMV-NWDGAFQWSA-N 2 2 192.306 1.178 10 30 ADEELP CC#CC[N@@H+]1[C@H]2CC[C@@H]1C[NH+](C)CC2 1620573234 1170816221 /nfs/dbraw/zinc/81/62/21/1170816221.db2.gz FKBWNCFDDHYBNK-NWDGAFQWSA-N 2 2 192.306 1.178 10 30 ADEELP CC#CC[N@H+]1[C@H]2CC[C@@H]1C[NH+](C)CC2 1620573234 1170816230 /nfs/dbraw/zinc/81/62/30/1170816230.db2.gz FKBWNCFDDHYBNK-NWDGAFQWSA-N 2 2 192.306 1.178 10 30 ADEELP CC#CC[NH+]1[C@H]2CC[C@@H]1C[N@H+](C)CC2 1620573234 1170816238 /nfs/dbraw/zinc/81/62/38/1170816238.db2.gz FKBWNCFDDHYBNK-NWDGAFQWSA-N 2 2 192.306 1.178 10 30 ADEELP CC#CC[NH+]1[C@H]2CC[C@@H]1C[N@@H+](C)CC2 1620573234 1170816248 /nfs/dbraw/zinc/81/62/48/1170816248.db2.gz FKBWNCFDDHYBNK-NWDGAFQWSA-N 2 2 192.306 1.178 10 30 ADEELP CC#CCC[NH2+][C@H]1CCC[N@@H+](CC)C1 1621215825 1170820419 /nfs/dbraw/zinc/82/04/19/1170820419.db2.gz BBJUTRPBGYJCAN-LBPRGKRZSA-N 2 2 194.322 1.474 10 30 ADEELP CC#CCC[NH2+][C@H]1CCC[N@H+](CC)C1 1621215825 1170820430 /nfs/dbraw/zinc/82/04/30/1170820430.db2.gz BBJUTRPBGYJCAN-LBPRGKRZSA-N 2 2 194.322 1.474 10 30 ADEELP CC#CCC[NH2+][C@@H]1CCC[N@@H+](CC)C1 1621215822 1170821807 /nfs/dbraw/zinc/82/18/07/1170821807.db2.gz BBJUTRPBGYJCAN-GFCCVEGCSA-N 2 2 194.322 1.474 10 30 ADEELP CC#CCC[NH2+][C@@H]1CCC[N@H+](CC)C1 1621215822 1170821819 /nfs/dbraw/zinc/82/18/19/1170821819.db2.gz BBJUTRPBGYJCAN-GFCCVEGCSA-N 2 2 194.322 1.474 10 30 ADEELP C=CCC[NH2+]CC[NH+]1CCCCC1 70592065 571674524 /nfs/dbraw/zinc/67/45/24/571674524.db2.gz WAZQJGXMFGMWQH-UHFFFAOYSA-N 2 2 182.311 1.638 10 30 ADEELP C=CCC[NH2+]CC[N@@H+](C)CC 70592320 571673443 /nfs/dbraw/zinc/67/34/43/571673443.db2.gz CFVOWPGGTQEHAT-UHFFFAOYSA-N 2 2 156.273 1.104 10 30 ADEELP C=CCC[NH2+]CC[N@H+](C)CC 70592320 571673445 /nfs/dbraw/zinc/67/34/45/571673445.db2.gz CFVOWPGGTQEHAT-UHFFFAOYSA-N 2 2 156.273 1.104 10 30 ADEELP C=CCC[NH2+]CCc1[nH+]ccn1C 70592172 571673456 /nfs/dbraw/zinc/67/34/56/571673456.db2.gz LHDWSWUGMASCJU-UHFFFAOYSA-N 2 2 179.267 1.128 10 30 ADEELP C=CCCC[NH2+]CC[NH+]1CCCC1 70592325 571673046 /nfs/dbraw/zinc/67/30/46/571673046.db2.gz HJZDEGPOTPCECL-UHFFFAOYSA-N 2 2 182.311 1.638 10 30 ADEELP C=CCCC[NH2+][C@H](C)Cn1cc[nH+]c1 70591964 571673070 /nfs/dbraw/zinc/67/30/70/571673070.db2.gz JUTPIPYSUSFQTP-LLVKDONJSA-N 2 2 193.294 1.827 10 30 ADEELP C=CCC[NH2+]C[C@@H](C)[NH+](C)C 70592165 571673223 /nfs/dbraw/zinc/67/32/23/571673223.db2.gz BHARMTJULYMLHY-SECBINFHSA-N 2 2 156.273 1.102 10 30 ADEELP C=CCC[NH2+]CCCCn1cc[nH+]c1 70592162 571673509 /nfs/dbraw/zinc/67/35/09/571673509.db2.gz IAGQJSSHFMGJLH-UHFFFAOYSA-N 2 2 193.294 1.829 10 30 ADEELP C=CCC[NH2+]C[C@H]1CCCC[N@H+]1C 70592110 571673521 /nfs/dbraw/zinc/67/35/21/571673521.db2.gz ILBLTDJSGASOGW-LLVKDONJSA-N 2 2 182.311 1.636 10 30 ADEELP C=CCC[NH2+]C[C@H]1CCCC[N@@H+]1C 70592110 571673524 /nfs/dbraw/zinc/67/35/24/571673524.db2.gz ILBLTDJSGASOGW-LLVKDONJSA-N 2 2 182.311 1.636 10 30 ADEELP C=CCC[NH2+][C@@H]1CC[N@@H+](C2CC2)C1 70592124 571673656 /nfs/dbraw/zinc/67/36/56/571673656.db2.gz UTUIIXTYQQOUBM-SNVBAGLBSA-N 2 2 180.295 1.389 10 30 ADEELP C=CCC[NH2+][C@@H]1CC[N@H+](C2CC2)C1 70592124 571673659 /nfs/dbraw/zinc/67/36/59/571673659.db2.gz UTUIIXTYQQOUBM-SNVBAGLBSA-N 2 2 180.295 1.389 10 30 ADEELP C=CCC[NH2+][C@H](C)Cn1cc[nH+]c1 70591962 571673718 /nfs/dbraw/zinc/67/37/18/571673718.db2.gz POODTCQFJYHQGI-SNVBAGLBSA-N 2 2 179.267 1.437 10 30 ADEELP C=CCCC[NH2+][C@@H]1CC[N@@H+](C2CC2)C1 70592126 571673736 /nfs/dbraw/zinc/67/37/36/571673736.db2.gz RNOTWESKODXYFU-LLVKDONJSA-N 2 2 194.322 1.779 10 30 ADEELP C=CCCC[NH2+][C@@H]1CC[N@H+](C2CC2)C1 70592126 571673738 /nfs/dbraw/zinc/67/37/38/571673738.db2.gz RNOTWESKODXYFU-LLVKDONJSA-N 2 2 194.322 1.779 10 30 ADEELP C=CCC[NH2+][C@H]1CC[N@@H+](C2CC2)C1 70592125 571673749 /nfs/dbraw/zinc/67/37/49/571673749.db2.gz UTUIIXTYQQOUBM-JTQLQIEISA-N 2 2 180.295 1.389 10 30 ADEELP C=CCC[NH2+][C@H]1CC[N@H+](C2CC2)C1 70592125 571673750 /nfs/dbraw/zinc/67/37/50/571673750.db2.gz UTUIIXTYQQOUBM-JTQLQIEISA-N 2 2 180.295 1.389 10 30 ADEELP C=CCCC[NH2+]C[C@@H](C)[NH+](C)C 70592167 571673883 /nfs/dbraw/zinc/67/38/83/571673883.db2.gz PFMJOAHZCTWABU-SNVBAGLBSA-N 2 2 170.300 1.492 10 30 ADEELP C=CCC[N@@H+]1CCC[C@H]1[C@@H]1CCC[NH2+]1 70593260 571674120 /nfs/dbraw/zinc/67/41/20/571674120.db2.gz APRWFEQWFOVDQI-RYUDHWBXSA-N 2 2 194.322 1.779 10 30 ADEELP C=CCC[N@H+]1CCC[C@H]1[C@@H]1CCC[NH2+]1 70593260 571674123 /nfs/dbraw/zinc/67/41/23/571674123.db2.gz APRWFEQWFOVDQI-RYUDHWBXSA-N 2 2 194.322 1.779 10 30 ADEELP C=CCC[NH2+]CC(C)(C)[NH+](C)C 70592089 571674129 /nfs/dbraw/zinc/67/41/29/571674129.db2.gz RMLYJMLLVMAJNI-UHFFFAOYSA-N 2 2 170.300 1.492 10 30 ADEELP C=CCCC[NH2+][C@@H](C)Cn1cc[nH+]c1 70591963 571674149 /nfs/dbraw/zinc/67/41/49/571674149.db2.gz JUTPIPYSUSFQTP-NSHDSACASA-N 2 2 193.294 1.827 10 30 ADEELP C=CCC[NH2+]CC[N@@H+](C)C(C)C 70592322 571674245 /nfs/dbraw/zinc/67/42/45/571674245.db2.gz IFSQNCAJUSDYFF-UHFFFAOYSA-N 2 2 170.300 1.492 10 30 ADEELP C=CCC[NH2+]CC[N@H+](C)C(C)C 70592322 571674247 /nfs/dbraw/zinc/67/42/47/571674247.db2.gz IFSQNCAJUSDYFF-UHFFFAOYSA-N 2 2 170.300 1.492 10 30 ADEELP C=CCC[NH2+]CC[NH+]1CCCC1 70592324 571674267 /nfs/dbraw/zinc/67/42/67/571674267.db2.gz WAVMUUSBAKDDLS-UHFFFAOYSA-N 2 2 168.284 1.248 10 30 ADEELP C=CCC[NH2+][C@@H](C)Cn1cc[nH+]c1 70591961 571674293 /nfs/dbraw/zinc/67/42/93/571674293.db2.gz POODTCQFJYHQGI-JTQLQIEISA-N 2 2 179.267 1.437 10 30 ADEELP C=CCCC[NH2+]CC[N@@H+](C)C1CC1 70592363 571674442 /nfs/dbraw/zinc/67/44/42/571674442.db2.gz DUVYDIVSZJKBBU-UHFFFAOYSA-N 2 2 182.311 1.636 10 30 ADEELP C=CCCC[NH2+]CC[N@H+](C)C1CC1 70592363 571674444 /nfs/dbraw/zinc/67/44/44/571674444.db2.gz DUVYDIVSZJKBBU-UHFFFAOYSA-N 2 2 182.311 1.636 10 30 ADEELP C=CCC[NH2+]C[C@@H]1CCCC[N@H+]1C 70592111 571674695 /nfs/dbraw/zinc/67/46/95/571674695.db2.gz ILBLTDJSGASOGW-NSHDSACASA-N 2 2 182.311 1.636 10 30 ADEELP C=CCC[NH2+]C[C@@H]1CCCC[N@@H+]1C 70592111 571674697 /nfs/dbraw/zinc/67/46/97/571674697.db2.gz ILBLTDJSGASOGW-NSHDSACASA-N 2 2 182.311 1.636 10 30 ADEELP C=CCCC[NH2+]C[C@H](C)[NH+](C)C 70592166 571674823 /nfs/dbraw/zinc/67/48/23/571674823.db2.gz PFMJOAHZCTWABU-JTQLQIEISA-N 2 2 170.300 1.492 10 30 ADEELP C=CCCC[NH2+]CCc1[nH+]ccn1C 70592173 571674838 /nfs/dbraw/zinc/67/48/38/571674838.db2.gz ORGIJLNYMFJDRU-UHFFFAOYSA-N 2 2 193.294 1.518 10 30 ADEELP C=CCCC[NH2+]CC(C)(C)[NH+](C)C 70592090 571674874 /nfs/dbraw/zinc/67/48/74/571674874.db2.gz FSHCJPMMNVQFEW-UHFFFAOYSA-N 2 2 184.327 1.882 10 30 ADEELP C=CCC[NH2+]CC[N@@H+](C)C1CC1 70592362 571674888 /nfs/dbraw/zinc/67/48/88/571674888.db2.gz AJLWWDFCKSPPLK-UHFFFAOYSA-N 2 2 168.284 1.246 10 30 ADEELP C=CCC[NH2+]CC[N@H+](C)C1CC1 70592362 571674890 /nfs/dbraw/zinc/67/48/90/571674890.db2.gz AJLWWDFCKSPPLK-UHFFFAOYSA-N 2 2 168.284 1.246 10 30 ADEELP C=CCCC[NH2+]CC[N@@H+](C)C(C)C 70592323 571675034 /nfs/dbraw/zinc/67/50/34/571675034.db2.gz ZBZQHRAWUPLEAE-UHFFFAOYSA-N 2 2 184.327 1.882 10 30 ADEELP C=CCCC[NH2+]CC[N@H+](C)C(C)C 70592323 571675038 /nfs/dbraw/zinc/67/50/38/571675038.db2.gz ZBZQHRAWUPLEAE-UHFFFAOYSA-N 2 2 184.327 1.882 10 30 ADEELP C=CCC[NH2+]C[C@H](C)[NH+](C)C 70592164 571675127 /nfs/dbraw/zinc/67/51/27/571675127.db2.gz BHARMTJULYMLHY-VIFPVBQESA-N 2 2 156.273 1.102 10 30 ADEELP C=C[C@@H](C)[NH2+]C[C@@H]1CCCC[NH2+]1 235223070 571675201 /nfs/dbraw/zinc/67/52/01/571675201.db2.gz SAWVAUIUBBIDSM-ZJUUUORDSA-N 2 2 168.284 1.293 10 30 ADEELP C=CCC[N@@H+]1CCC[C@@H]1[C@@H]1CCC[NH2+]1 70593259 571675680 /nfs/dbraw/zinc/67/56/80/571675680.db2.gz APRWFEQWFOVDQI-NWDGAFQWSA-N 2 2 194.322 1.779 10 30 ADEELP C=CCC[N@H+]1CCC[C@@H]1[C@@H]1CCC[NH2+]1 70593259 571675681 /nfs/dbraw/zinc/67/56/81/571675681.db2.gz APRWFEQWFOVDQI-NWDGAFQWSA-N 2 2 194.322 1.779 10 30 ADEELP C=CCCC[N@@H+](C)CC[NH2+]C 70593403 571675438 /nfs/dbraw/zinc/67/54/38/571675438.db2.gz CIELARKGZJZBLA-UHFFFAOYSA-N 2 2 156.273 1.104 10 30 ADEELP C=CCCC[N@H+](C)CC[NH2+]C 70593403 571675440 /nfs/dbraw/zinc/67/54/40/571675440.db2.gz CIELARKGZJZBLA-UHFFFAOYSA-N 2 2 156.273 1.104 10 30 ADEELP C=CCCC[NH2+]CC[N@@H+](C)CC 70592321 571675546 /nfs/dbraw/zinc/67/55/46/571675546.db2.gz FCPMOMHLZKJUQW-UHFFFAOYSA-N 2 2 170.300 1.494 10 30 ADEELP C=CCCC[NH2+]CC[N@H+](C)CC 70592321 571675548 /nfs/dbraw/zinc/67/55/48/571675548.db2.gz FCPMOMHLZKJUQW-UHFFFAOYSA-N 2 2 170.300 1.494 10 30 ADEELP C=CCCC[NH2+][C@H]1CC[N@@H+](C2CC2)C1 70592127 571675731 /nfs/dbraw/zinc/67/57/31/571675731.db2.gz RNOTWESKODXYFU-NSHDSACASA-N 2 2 194.322 1.779 10 30 ADEELP C=CCCC[NH2+][C@H]1CC[N@H+](C2CC2)C1 70592127 571675732 /nfs/dbraw/zinc/67/57/32/571675732.db2.gz RNOTWESKODXYFU-NSHDSACASA-N 2 2 194.322 1.779 10 30 ADEELP CCCCC[NH2+]CCC/C(N)=[NH+]/O 70603901 571681015 /nfs/dbraw/zinc/68/10/15/571681015.db2.gz MVKMIKBOLRWCKD-UHFFFAOYSA-N 2 2 187.287 1.293 10 30 ADEELP CCC[C@H](C)[NH2+]CCC/C(N)=[NH+]/O 70603947 571681365 /nfs/dbraw/zinc/68/13/65/571681365.db2.gz AVXLOCJSLVIZPT-QMMMGPOBSA-N 2 2 187.287 1.291 10 30 ADEELP N/C(CCC[NH2+]C1CCCC1)=[NH+]/O 70603785 571681369 /nfs/dbraw/zinc/68/13/69/571681369.db2.gz AIQFLEPQNLVIAI-UHFFFAOYSA-N 2 2 185.271 1.045 10 30 ADEELP CC[C@H](C)[NH2+]CCCC/C(N)=[NH+]/O 70603734 571681572 /nfs/dbraw/zinc/68/15/72/571681572.db2.gz JZULFNIBEAJIOW-QMMMGPOBSA-N 2 2 187.287 1.291 10 30 ADEELP N/C(CCC[NH2+]C1CCCCC1)=[NH+]/O 70603678 571681680 /nfs/dbraw/zinc/68/16/80/571681680.db2.gz SCBQJQVZAYLKHC-UHFFFAOYSA-N 2 2 199.298 1.435 10 30 ADEELP C[C@H]([NH2+]CCCC/C(N)=[NH+]/O)C1CC1 70605481 571681810 /nfs/dbraw/zinc/68/18/10/571681810.db2.gz BEOKNQZKAICDLS-QMMMGPOBSA-N 2 2 199.298 1.291 10 30 ADEELP CCCC[NH2+]CCCC/C(N)=[NH+]/O 70604052 571681967 /nfs/dbraw/zinc/68/19/67/571681967.db2.gz JWISSOMHUDXWLZ-UHFFFAOYSA-N 2 2 187.287 1.293 10 30 ADEELP CCC(CC)[NH2+]CCC/C(N)=[NH+]/O 70603798 571682122 /nfs/dbraw/zinc/68/21/22/571682122.db2.gz MBDQUHZKXQCZFV-UHFFFAOYSA-N 2 2 187.287 1.291 10 30 ADEELP CCC[N@@H+]1C[C@@H](C)C[NH2+]C[C@H]1CC#N 249991306 571682139 /nfs/dbraw/zinc/68/21/39/571682139.db2.gz NMFJHBPMWAIXQB-WDEREUQCSA-N 2 2 195.310 1.220 10 30 ADEELP CCC[N@H+]1C[C@@H](C)C[NH2+]C[C@H]1CC#N 249991306 571682141 /nfs/dbraw/zinc/68/21/41/571682141.db2.gz NMFJHBPMWAIXQB-WDEREUQCSA-N 2 2 195.310 1.220 10 30 ADEELP CC(C)[C@@H](C)[NH2+]CCC/C(N)=[NH+]/O 70603532 571682256 /nfs/dbraw/zinc/68/22/56/571682256.db2.gz SQMMXFQSRVKAOM-MRVPVSSYSA-N 2 2 187.287 1.147 10 30 ADEELP N/C(CCCC[NH2+]CC1CCC1)=[NH+]/O 70605072 571682487 /nfs/dbraw/zinc/68/24/87/571682487.db2.gz CFSKUOGWYICBPK-UHFFFAOYSA-N 2 2 199.298 1.293 10 30 ADEELP CCC[C@@H](C)[NH2+]CCC/C(N)=[NH+]/O 70603946 571682545 /nfs/dbraw/zinc/68/25/45/571682545.db2.gz AVXLOCJSLVIZPT-MRVPVSSYSA-N 2 2 187.287 1.291 10 30 ADEELP CC(C)C[NH2+]CCCC/C(N)=[NH+]/O 70603763 571682730 /nfs/dbraw/zinc/68/27/30/571682730.db2.gz LQAIVWLGPXEDQW-UHFFFAOYSA-N 2 2 187.287 1.149 10 30 ADEELP CCC[N@@H+]1C[C@H](C)C[NH2+]C[C@H]1CC#N 249991303 571682772 /nfs/dbraw/zinc/68/27/72/571682772.db2.gz NMFJHBPMWAIXQB-GHMZBOCLSA-N 2 2 195.310 1.220 10 30 ADEELP CCC[N@H+]1C[C@H](C)C[NH2+]C[C@H]1CC#N 249991303 571682777 /nfs/dbraw/zinc/68/27/77/571682777.db2.gz NMFJHBPMWAIXQB-GHMZBOCLSA-N 2 2 195.310 1.220 10 30 ADEELP CCC(C)(C)[NH2+]CCC/C(N)=[NH+]/O 70603703 571682778 /nfs/dbraw/zinc/68/27/78/571682778.db2.gz YGRFYFJPMNATRH-UHFFFAOYSA-N 2 2 187.287 1.291 10 30 ADEELP CC(C)[C@H](C)[NH2+]CCC/C(N)=[NH+]/O 70603533 571682835 /nfs/dbraw/zinc/68/28/35/571682835.db2.gz SQMMXFQSRVKAOM-QMMMGPOBSA-N 2 2 187.287 1.147 10 30 ADEELP N/C(CCCC[NH2+]C1CCCC1)=[NH+]/O 70603780 571683383 /nfs/dbraw/zinc/68/33/83/571683383.db2.gz GGFMWVUBZBDHSA-UHFFFAOYSA-N 2 2 199.298 1.435 10 30 ADEELP CC[C@@H](C)[NH2+]CCCC/C(N)=[NH+]/O 70603733 571683579 /nfs/dbraw/zinc/68/35/79/571683579.db2.gz JZULFNIBEAJIOW-MRVPVSSYSA-N 2 2 187.287 1.291 10 30 ADEELP C[C@@H]([NH2+]CCCC/C(N)=[NH+]/O)C1CC1 70605482 571683733 /nfs/dbraw/zinc/68/37/33/571683733.db2.gz BEOKNQZKAICDLS-MRVPVSSYSA-N 2 2 199.298 1.291 10 30 ADEELP N/C(CCC[NH2+]CC1CCCC1)=[NH+]/O 70605187 571683755 /nfs/dbraw/zinc/68/37/55/571683755.db2.gz KDLNCKZCXWNECM-UHFFFAOYSA-N 2 2 199.298 1.293 10 30 ADEELP C[C@H](CC1CC1)[NH2+]CCC/C(N)=[NH+]/O 70606687 571684245 /nfs/dbraw/zinc/68/42/45/571684245.db2.gz NTSSNCYOGDAVNM-MRVPVSSYSA-N 2 2 199.298 1.291 10 30 ADEELP C[NH+](C)CCCC[N@H+](CC#N)C1CC1 687715723 571684399 /nfs/dbraw/zinc/68/43/99/571684399.db2.gz WXBXXQSMDMJSFT-UHFFFAOYSA-N 2 2 195.310 1.316 10 30 ADEELP C[NH+](C)CCCC[N@@H+](CC#N)C1CC1 687715723 571684403 /nfs/dbraw/zinc/68/44/03/571684403.db2.gz WXBXXQSMDMJSFT-UHFFFAOYSA-N 2 2 195.310 1.316 10 30 ADEELP C[C@@H]1CCC[C@H]1[NH2+]CCC/C(N)=[NH+]/O 70606746 571684985 /nfs/dbraw/zinc/68/49/85/571684985.db2.gz MUMTWKXAEWLZGV-RKDXNWHRSA-N 2 2 199.298 1.291 10 30 ADEELP CC1([NH2+]CCC/C(N)=[NH+]/O)CCCC1 70607669 571684998 /nfs/dbraw/zinc/68/49/98/571684998.db2.gz XGCZIIHNNLJLAT-UHFFFAOYSA-N 2 2 199.298 1.435 10 30 ADEELP C[C@H]1CCC[C@@H]1[NH2+]CCC/C(N)=[NH+]/O 70606745 571685017 /nfs/dbraw/zinc/68/50/17/571685017.db2.gz MUMTWKXAEWLZGV-IUCAKERBSA-N 2 2 199.298 1.291 10 30 ADEELP C[C@@H]([NH3+])Cc1cn(CCCC#N)c[nH+]1 235226382 571685164 /nfs/dbraw/zinc/68/51/64/571685164.db2.gz ZOEUUTYMCPXUAB-SECBINFHSA-N 2 2 192.266 1.077 10 30 ADEELP C[C@@H]1CCC[C@@H]1[NH2+]CCC/C(N)=[NH+]/O 70606744 571685207 /nfs/dbraw/zinc/68/52/07/571685207.db2.gz MUMTWKXAEWLZGV-BDAKNGLRSA-N 2 2 199.298 1.291 10 30 ADEELP CC[C@@H](C)C[NH2+]CCC/C(N)=[NH+]/O 70606182 571685330 /nfs/dbraw/zinc/68/53/30/571685330.db2.gz NCTPFYRPEWGXII-MRVPVSSYSA-N 2 2 187.287 1.149 10 30 ADEELP CC[C@H](C)C[NH2+]CCC/C(N)=[NH+]/O 70606183 571685343 /nfs/dbraw/zinc/68/53/43/571685343.db2.gz NCTPFYRPEWGXII-QMMMGPOBSA-N 2 2 187.287 1.149 10 30 ADEELP N/C(CCCC[NH2+]C1CCC1)=[NH+]/O 70606496 571685415 /nfs/dbraw/zinc/68/54/15/571685415.db2.gz VZJGLIRXWUMCGL-UHFFFAOYSA-N 2 2 185.271 1.045 10 30 ADEELP CC(C)(C)C[NH2+]CCC/C(N)=[NH+]/O 70607553 571685426 /nfs/dbraw/zinc/68/54/26/571685426.db2.gz ZJHVYKBWHHOPGJ-UHFFFAOYSA-N 2 2 187.287 1.149 10 30 ADEELP C[C@@H](CC1CC1)[NH2+]CCC/C(N)=[NH+]/O 70606686 571685681 /nfs/dbraw/zinc/68/56/81/571685681.db2.gz NTSSNCYOGDAVNM-QMMMGPOBSA-N 2 2 199.298 1.291 10 30 ADEELP CC1(C)C[C@H]1[NH2+]CCCC/C(N)=[NH+]/O 70607905 571686705 /nfs/dbraw/zinc/68/67/05/571686705.db2.gz BSNGYEQAISCKPH-MRVPVSSYSA-N 2 2 199.298 1.291 10 30 ADEELP C[C@H]1CCC[C@H]1[NH2+]CCC/C(N)=[NH+]/O 70606747 571686816 /nfs/dbraw/zinc/68/68/16/571686816.db2.gz MUMTWKXAEWLZGV-DTWKUNHWSA-N 2 2 199.298 1.291 10 30 ADEELP C#CC[N@H+]1CC[C@H]([NH3+])[C@]1(C)C1(C)CC1 712119817 571695057 /nfs/dbraw/zinc/69/50/57/571695057.db2.gz ICKILVHXLXUPPV-CMPLNLGQSA-N 2 2 192.306 1.211 10 30 ADEELP C#CC[N@@H+]1CC[C@H]([NH3+])[C@]1(C)C1(C)CC1 712119817 571695060 /nfs/dbraw/zinc/69/50/60/571695060.db2.gz ICKILVHXLXUPPV-CMPLNLGQSA-N 2 2 192.306 1.211 10 30 ADEELP C#CC[N@H+]1CC[C@H]([NH3+])[C@@]1(C)C1(C)CC1 712119818 571695381 /nfs/dbraw/zinc/69/53/81/571695381.db2.gz ICKILVHXLXUPPV-JQWIXIFHSA-N 2 2 192.306 1.211 10 30 ADEELP C#CC[N@@H+]1CC[C@H]([NH3+])[C@@]1(C)C1(C)CC1 712119818 571695386 /nfs/dbraw/zinc/69/53/86/571695386.db2.gz ICKILVHXLXUPPV-JQWIXIFHSA-N 2 2 192.306 1.211 10 30 ADEELP C#CC[N@H+]1CC[C@@H]([NH3+])[C@]1(C)C1(C)CC1 712119820 571696123 /nfs/dbraw/zinc/69/61/23/571696123.db2.gz ICKILVHXLXUPPV-ZYHUDNBSSA-N 2 2 192.306 1.211 10 30 ADEELP C#CC[N@@H+]1CC[C@@H]([NH3+])[C@]1(C)C1(C)CC1 712119820 571696125 /nfs/dbraw/zinc/69/61/25/571696125.db2.gz ICKILVHXLXUPPV-ZYHUDNBSSA-N 2 2 192.306 1.211 10 30 ADEELP C#CC[N@H+]1CC[C@@H]([NH3+])[C@@]1(C)C1(C)CC1 712119819 571696315 /nfs/dbraw/zinc/69/63/15/571696315.db2.gz ICKILVHXLXUPPV-PWSUYJOCSA-N 2 2 192.306 1.211 10 30 ADEELP C#CC[N@@H+]1CC[C@@H]([NH3+])[C@@]1(C)C1(C)CC1 712119819 571696318 /nfs/dbraw/zinc/69/63/18/571696318.db2.gz ICKILVHXLXUPPV-PWSUYJOCSA-N 2 2 192.306 1.211 10 30 ADEELP C=CC[NH+](CC=C)C[C@]1(C)CCC[NH2+]1 70619499 571699411 /nfs/dbraw/zinc/69/94/11/571699411.db2.gz HBDFXAGUZNJUSW-LBPRGKRZSA-N 2 2 194.322 1.803 10 30 ADEELP C=CC[NH+](CC=C)C[C@@]1(C)CCC[NH2+]1 70619498 571699748 /nfs/dbraw/zinc/69/97/48/571699748.db2.gz HBDFXAGUZNJUSW-GFCCVEGCSA-N 2 2 194.322 1.803 10 30 ADEELP CCC[N@@H+]1[C@H](C)CC[NH2+]C[C@H]1CC#N 250054806 571700312 /nfs/dbraw/zinc/70/03/12/571700312.db2.gz WSHCWGUHUZIFTD-GHMZBOCLSA-N 2 2 195.310 1.362 10 30 ADEELP CCC[N@H+]1[C@H](C)CC[NH2+]C[C@H]1CC#N 250054806 571700314 /nfs/dbraw/zinc/70/03/14/571700314.db2.gz WSHCWGUHUZIFTD-GHMZBOCLSA-N 2 2 195.310 1.362 10 30 ADEELP CCC[N@@H+]1[C@@H](C)CC[NH2+]C[C@H]1CC#N 250054807 571703597 /nfs/dbraw/zinc/70/35/97/571703597.db2.gz WSHCWGUHUZIFTD-WDEREUQCSA-N 2 2 195.310 1.362 10 30 ADEELP CCC[N@H+]1[C@@H](C)CC[NH2+]C[C@H]1CC#N 250054807 571703599 /nfs/dbraw/zinc/70/35/99/571703599.db2.gz WSHCWGUHUZIFTD-WDEREUQCSA-N 2 2 195.310 1.362 10 30 ADEELP C=CC[N@H+]1CC[C@H]([NH2+]CC)[C@@H]1CC 712133041 571710736 /nfs/dbraw/zinc/71/07/36/571710736.db2.gz OWNCXGNZZQWVAK-QWRGUYRKSA-N 2 2 182.311 1.635 10 30 ADEELP C=CC[N@@H+]1CC[C@H]([NH2+]CC)[C@@H]1CC 712133041 571710738 /nfs/dbraw/zinc/71/07/38/571710738.db2.gz OWNCXGNZZQWVAK-QWRGUYRKSA-N 2 2 182.311 1.635 10 30 ADEELP C=CC[N@H+]1CC[C@@H]([NH2+]CC)[C@@H]1CC 712133038 571711842 /nfs/dbraw/zinc/71/18/42/571711842.db2.gz OWNCXGNZZQWVAK-MNOVXSKESA-N 2 2 182.311 1.635 10 30 ADEELP C=CC[N@@H+]1CC[C@@H]([NH2+]CC)[C@@H]1CC 712133038 571711845 /nfs/dbraw/zinc/71/18/45/571711845.db2.gz OWNCXGNZZQWVAK-MNOVXSKESA-N 2 2 182.311 1.635 10 30 ADEELP C=CC[N@H+]1CC[C@H]([NH2+]CC)[C@H]1CC 712133047 571713137 /nfs/dbraw/zinc/71/31/37/571713137.db2.gz OWNCXGNZZQWVAK-WDEREUQCSA-N 2 2 182.311 1.635 10 30 ADEELP C=CC[N@@H+]1CC[C@H]([NH2+]CC)[C@H]1CC 712133047 571713138 /nfs/dbraw/zinc/71/31/38/571713138.db2.gz OWNCXGNZZQWVAK-WDEREUQCSA-N 2 2 182.311 1.635 10 30 ADEELP C#C[C@H](CC)[N@@H+]1CC[C@@H](C)C[C@@H]1C[NH3+] 233827655 571726416 /nfs/dbraw/zinc/72/64/16/571726416.db2.gz PQYMAAVYJLDDCM-IJLUTSLNSA-N 2 2 194.322 1.457 10 30 ADEELP C#C[C@H](CC)[N@H+]1CC[C@@H](C)C[C@@H]1C[NH3+] 233827655 571726419 /nfs/dbraw/zinc/72/64/19/571726419.db2.gz PQYMAAVYJLDDCM-IJLUTSLNSA-N 2 2 194.322 1.457 10 30 ADEELP C=CCC[NH2+][C@@H](C[NH3+])c1cccs1 168658049 571730997 /nfs/dbraw/zinc/73/09/97/571730997.db2.gz AHEACCYQNRAVDM-VIFPVBQESA-N 2 2 196.319 1.914 10 30 ADEELP C=CCC[NH2+][C@H](C[NH3+])c1cccs1 168658144 571731734 /nfs/dbraw/zinc/73/17/34/571731734.db2.gz AHEACCYQNRAVDM-SECBINFHSA-N 2 2 196.319 1.914 10 30 ADEELP C=CCC[NH2+][C@@H](C[NH3+])c1ccccc1 168658807 571737266 /nfs/dbraw/zinc/73/72/66/571737266.db2.gz MDOPLGQVGWSKLK-LBPRGKRZSA-N 2 2 190.290 1.852 10 30 ADEELP CC#CC[N@@H+](CCC)[C@@H]1CC[NH2+]C1 70903377 571738067 /nfs/dbraw/zinc/73/80/67/571738067.db2.gz GFBUJRCXLKDXQP-LLVKDONJSA-N 2 2 180.295 1.084 10 30 ADEELP CC#CC[N@H+](CCC)[C@@H]1CC[NH2+]C1 70903377 571738071 /nfs/dbraw/zinc/73/80/71/571738071.db2.gz GFBUJRCXLKDXQP-LLVKDONJSA-N 2 2 180.295 1.084 10 30 ADEELP CC#CC[N@@H+](CCC)[C@H]1CC[NH2+]C1 70903383 571738340 /nfs/dbraw/zinc/73/83/40/571738340.db2.gz GFBUJRCXLKDXQP-NSHDSACASA-N 2 2 180.295 1.084 10 30 ADEELP CC#CC[N@H+](CCC)[C@H]1CC[NH2+]C1 70903383 571738341 /nfs/dbraw/zinc/73/83/41/571738341.db2.gz GFBUJRCXLKDXQP-NSHDSACASA-N 2 2 180.295 1.084 10 30 ADEELP C=CCCC[C@H](C)[NH2+][C@@H](C)C(=[NH2+])NO 398217385 571749674 /nfs/dbraw/zinc/74/96/74/571749674.db2.gz MMBRPWJLQAHCPL-IUCAKERBSA-N 2 2 199.298 1.665 10 30 ADEELP CC[C@@H](CC#N)[N@@H+]1CC[C@H](C[NH2+]C)C1 70800021 571756830 /nfs/dbraw/zinc/75/68/30/571756830.db2.gz UTIOQXLBUYLJJS-MNOVXSKESA-N 2 2 195.310 1.220 10 30 ADEELP CC[C@@H](CC#N)[N@H+]1CC[C@H](C[NH2+]C)C1 70800021 571756833 /nfs/dbraw/zinc/75/68/33/571756833.db2.gz UTIOQXLBUYLJJS-MNOVXSKESA-N 2 2 195.310 1.220 10 30 ADEELP CC[C@H](CC#N)[N@@H+]1CC[C@H](C[NH2+]C)C1 70800023 571757013 /nfs/dbraw/zinc/75/70/13/571757013.db2.gz UTIOQXLBUYLJJS-GHMZBOCLSA-N 2 2 195.310 1.220 10 30 ADEELP CC[C@H](CC#N)[N@H+]1CC[C@H](C[NH2+]C)C1 70800023 571757016 /nfs/dbraw/zinc/75/70/16/571757016.db2.gz UTIOQXLBUYLJJS-GHMZBOCLSA-N 2 2 195.310 1.220 10 30 ADEELP C[C@H](CC#N)[N@H+](C)C[C@@H]1CC[NH+](C)C1 70822064 571758459 /nfs/dbraw/zinc/75/84/59/571758459.db2.gz LVWYVSPNJXDHFF-GHMZBOCLSA-N 2 2 195.310 1.172 10 30 ADEELP C[C@H](CC#N)[NH+](C)C[C@@H]1CC[N@H+](C)C1 70822064 571758465 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10 30 ADEELP CCC[N@H+](CCC/C(N)=[NH+]/O)C1CC1 37097366 572094098 /nfs/dbraw/zinc/09/40/98/572094098.db2.gz SDDVWOIPSBGNPS-UHFFFAOYSA-N 2 2 199.298 1.387 10 30 ADEELP CCC[N@@H+](CCC/C(N)=[NH+]/O)C1CC1 37097366 572094101 /nfs/dbraw/zinc/09/41/01/572094101.db2.gz SDDVWOIPSBGNPS-UHFFFAOYSA-N 2 2 199.298 1.387 10 30 ADEELP CC[C@H](C)[N@H+](C)CCC/C(N)=[NH+]/O 37110237 572098838 /nfs/dbraw/zinc/09/88/38/572098838.db2.gz SMHKNXHUANNCPD-QMMMGPOBSA-N 2 2 187.287 1.243 10 30 ADEELP CC[C@H](C)[N@@H+](C)CCC/C(N)=[NH+]/O 37110237 572098841 /nfs/dbraw/zinc/09/88/41/572098841.db2.gz SMHKNXHUANNCPD-QMMMGPOBSA-N 2 2 187.287 1.243 10 30 ADEELP C[C@H]([NH2+]CCC#N)[C@H]1CCC[N@H+](C)C1 37221667 572107080 /nfs/dbraw/zinc/10/70/80/572107080.db2.gz HMJRAHRYJCRNFK-QWRGUYRKSA-N 2 2 195.310 1.220 10 30 ADEELP C[C@H]([NH2+]CCC#N)[C@H]1CCC[N@@H+](C)C1 37221667 572107082 /nfs/dbraw/zinc/10/70/82/572107082.db2.gz HMJRAHRYJCRNFK-QWRGUYRKSA-N 2 2 195.310 1.220 10 30 ADEELP C[C@H]([NH2+]CCC#N)[C@@H]1CCC[N@H+](C)C1 37221665 572109408 /nfs/dbraw/zinc/10/94/08/572109408.db2.gz HMJRAHRYJCRNFK-WDEREUQCSA-N 2 2 195.310 1.220 10 30 ADEELP C[C@H]([NH2+]CCC#N)[C@@H]1CCC[N@@H+](C)C1 37221665 572109411 /nfs/dbraw/zinc/10/94/11/572109411.db2.gz HMJRAHRYJCRNFK-WDEREUQCSA-N 2 2 195.310 1.220 10 30 ADEELP C#CCC[NH2+][C@@H]1CC[N@@H+](CCC)C1 393339117 572109934 /nfs/dbraw/zinc/10/99/34/572109934.db2.gz VPRMVYWMJDLIPN-LLVKDONJSA-N 2 2 180.295 1.084 10 30 ADEELP C#CCC[NH2+][C@@H]1CC[N@H+](CCC)C1 393339117 572109936 /nfs/dbraw/zinc/10/99/36/572109936.db2.gz VPRMVYWMJDLIPN-LLVKDONJSA-N 2 2 180.295 1.084 10 30 ADEELP C#CCC[NH2+][C@H]1CC[N@@H+](CCC)C1 393339118 572110060 /nfs/dbraw/zinc/11/00/60/572110060.db2.gz VPRMVYWMJDLIPN-NSHDSACASA-N 2 2 180.295 1.084 10 30 ADEELP C#CCC[NH2+][C@H]1CC[N@H+](CCC)C1 393339118 572110063 /nfs/dbraw/zinc/11/00/63/572110063.db2.gz VPRMVYWMJDLIPN-NSHDSACASA-N 2 2 180.295 1.084 10 30 ADEELP C=CC[N@H+]1CC[C@H](CC)C[C@H]1C[NH3+] 300333436 572122774 /nfs/dbraw/zinc/12/27/74/572122774.db2.gz MYIMLSIXKAIAHK-QWRGUYRKSA-N 2 2 182.311 1.622 10 30 ADEELP C=CC[N@@H+]1CC[C@H](CC)C[C@H]1C[NH3+] 300333436 572122776 /nfs/dbraw/zinc/12/27/76/572122776.db2.gz MYIMLSIXKAIAHK-QWRGUYRKSA-N 2 2 182.311 1.622 10 30 ADEELP C=CC[N@H+]1CC[C@@H](CC)C[C@H]1C[NH3+] 300333435 572124437 /nfs/dbraw/zinc/12/44/37/572124437.db2.gz MYIMLSIXKAIAHK-MNOVXSKESA-N 2 2 182.311 1.622 10 30 ADEELP C=CC[N@@H+]1CC[C@@H](CC)C[C@H]1C[NH3+] 300333435 572124440 /nfs/dbraw/zinc/12/44/40/572124440.db2.gz MYIMLSIXKAIAHK-MNOVXSKESA-N 2 2 182.311 1.622 10 30 ADEELP C[NH2+]CCC1CC[NH+]([C@H](C)C#N)CC1 69730531 572136631 /nfs/dbraw/zinc/13/66/31/572136631.db2.gz GNCHMBCLZMZSIS-SNVBAGLBSA-N 2 2 195.310 1.220 10 30 ADEELP C[C@H]1CC[C@H](C[NH3+])C[N@H+]1C[C@@H](C)C#N 69729051 572135052 /nfs/dbraw/zinc/13/50/52/572135052.db2.gz HDDIUGWHQXSCBG-GARJFASQSA-N 2 2 195.310 1.205 10 30 ADEELP C[C@H]1CC[C@H](C[NH3+])C[N@@H+]1C[C@@H](C)C#N 69729051 572135056 /nfs/dbraw/zinc/13/50/56/572135056.db2.gz HDDIUGWHQXSCBG-GARJFASQSA-N 2 2 195.310 1.205 10 30 ADEELP C[NH2+]CCC1CC[NH+]([C@@H](C)C#N)CC1 69730527 572135262 /nfs/dbraw/zinc/13/52/62/572135262.db2.gz GNCHMBCLZMZSIS-JTQLQIEISA-N 2 2 195.310 1.220 10 30 ADEELP C[C@@H](C#N)C[N@@H+]1CCC[C@H]([C@@H](C)[NH3+])C1 69725549 572135661 /nfs/dbraw/zinc/13/56/61/572135661.db2.gz FVWCSYJBQRHHCJ-AXFHLTTASA-N 2 2 195.310 1.205 10 30 ADEELP C[C@@H](C#N)C[N@H+]1CCC[C@H]([C@@H](C)[NH3+])C1 69725549 572135662 /nfs/dbraw/zinc/13/56/62/572135662.db2.gz FVWCSYJBQRHHCJ-AXFHLTTASA-N 2 2 195.310 1.205 10 30 ADEELP C[C@@H](CC#N)[N@@H+]1CCC[C@H]([C@@H](C)[NH3+])C1 69725491 572135672 /nfs/dbraw/zinc/13/56/72/572135672.db2.gz YUGZLDPZRRJUHI-AXFHLTTASA-N 2 2 195.310 1.348 10 30 ADEELP C[C@@H](CC#N)[N@H+]1CCC[C@H]([C@@H](C)[NH3+])C1 69725491 572135675 /nfs/dbraw/zinc/13/56/75/572135675.db2.gz YUGZLDPZRRJUHI-AXFHLTTASA-N 2 2 195.310 1.348 10 30 ADEELP C[C@@H](CC#N)[N@@H+]1C[C@@H](C[NH3+])CC[C@@H]1C 69728823 572136020 /nfs/dbraw/zinc/13/60/20/572136020.db2.gz ADWRNFRSSZDCQJ-GARJFASQSA-N 2 2 195.310 1.348 10 30 ADEELP C[C@@H](CC#N)[N@H+]1C[C@@H](C[NH3+])CC[C@@H]1C 69728823 572136024 /nfs/dbraw/zinc/13/60/24/572136024.db2.gz ADWRNFRSSZDCQJ-GARJFASQSA-N 2 2 195.310 1.348 10 30 ADEELP CC[C@@H](C#N)[N@@H+]1CCC[C@H](CC[NH3+])C1 69724431 572136257 /nfs/dbraw/zinc/13/62/57/572136257.db2.gz RQYOTLLRSNSQPJ-MNOVXSKESA-N 2 2 195.310 1.349 10 30 ADEELP CC[C@@H](C#N)[N@H+]1CCC[C@H](CC[NH3+])C1 69724431 572136259 /nfs/dbraw/zinc/13/62/59/572136259.db2.gz RQYOTLLRSNSQPJ-MNOVXSKESA-N 2 2 195.310 1.349 10 30 ADEELP C[C@H](C#N)C[N@@H+]1CCCC[C@@H]1CC[NH3+] 69721041 572136878 /nfs/dbraw/zinc/13/68/78/572136878.db2.gz JPSCGTGTFKVONE-GHMZBOCLSA-N 2 2 195.310 1.349 10 30 ADEELP C[C@H](C#N)C[N@H+]1CCCC[C@@H]1CC[NH3+] 69721041 572136882 /nfs/dbraw/zinc/13/68/82/572136882.db2.gz JPSCGTGTFKVONE-GHMZBOCLSA-N 2 2 195.310 1.349 10 30 ADEELP N#CCC[N@H+]1CCCC[C@@H]1CC[NH3+] 69721132 572137298 /nfs/dbraw/zinc/13/72/98/572137298.db2.gz VQCGLSQGQBJIPQ-SNVBAGLBSA-N 2 2 181.283 1.103 10 30 ADEELP N#CCC[N@@H+]1CCCC[C@@H]1CC[NH3+] 69721132 572137299 /nfs/dbraw/zinc/13/72/99/572137299.db2.gz VQCGLSQGQBJIPQ-SNVBAGLBSA-N 2 2 181.283 1.103 10 30 ADEELP C[NH2+]CC[C@H]1CCCC[N@@H+]1CCC#N 69731264 572137347 /nfs/dbraw/zinc/13/73/47/572137347.db2.gz PGLLQEZYTWJVCB-LLVKDONJSA-N 2 2 195.310 1.364 10 30 ADEELP C[NH2+]CC[C@H]1CCCC[N@H+]1CCC#N 69731264 572137351 /nfs/dbraw/zinc/13/73/51/572137351.db2.gz PGLLQEZYTWJVCB-LLVKDONJSA-N 2 2 195.310 1.364 10 30 ADEELP CC[C@H](C#N)[N@@H+]1CCC[C@H](CC[NH3+])C1 69724434 572137748 /nfs/dbraw/zinc/13/77/48/572137748.db2.gz RQYOTLLRSNSQPJ-GHMZBOCLSA-N 2 2 195.310 1.349 10 30 ADEELP CC[C@H](C#N)[N@H+]1CCC[C@H](CC[NH3+])C1 69724434 572137750 /nfs/dbraw/zinc/13/77/50/572137750.db2.gz RQYOTLLRSNSQPJ-GHMZBOCLSA-N 2 2 195.310 1.349 10 30 ADEELP CC[C@@H](C#N)[NH+]1CCC(CC[NH3+])CC1 69730013 572137830 /nfs/dbraw/zinc/13/78/30/572137830.db2.gz GEXBPPCTVJPIKL-NSHDSACASA-N 2 2 195.310 1.349 10 30 ADEELP N#CCC[N@H+]1CCCC[C@H]1CC[NH3+] 69721130 572137865 /nfs/dbraw/zinc/13/78/65/572137865.db2.gz VQCGLSQGQBJIPQ-JTQLQIEISA-N 2 2 181.283 1.103 10 30 ADEELP N#CCC[N@@H+]1CCCC[C@H]1CC[NH3+] 69721130 572137868 /nfs/dbraw/zinc/13/78/68/572137868.db2.gz VQCGLSQGQBJIPQ-JTQLQIEISA-N 2 2 181.283 1.103 10 30 ADEELP C[NH2+]CC[C@@H]1CCCC[N@@H+]1CCC#N 69731263 572137993 /nfs/dbraw/zinc/13/79/93/572137993.db2.gz PGLLQEZYTWJVCB-NSHDSACASA-N 2 2 195.310 1.364 10 30 ADEELP C[NH2+]CC[C@@H]1CCCC[N@H+]1CCC#N 69731263 572137996 /nfs/dbraw/zinc/13/79/96/572137996.db2.gz PGLLQEZYTWJVCB-NSHDSACASA-N 2 2 195.310 1.364 10 30 ADEELP C[C@@H](C#N)C[N@@H+]1CCCC[C@@H]1CC[NH3+] 69721045 572138114 /nfs/dbraw/zinc/13/81/14/572138114.db2.gz JPSCGTGTFKVONE-WDEREUQCSA-N 2 2 195.310 1.349 10 30 ADEELP C[C@@H](C#N)C[N@H+]1CCCC[C@@H]1CC[NH3+] 69721045 572138117 /nfs/dbraw/zinc/13/81/17/572138117.db2.gz JPSCGTGTFKVONE-WDEREUQCSA-N 2 2 195.310 1.349 10 30 ADEELP CC[C@H](C#N)[NH+]1CCC(CC[NH3+])CC1 69730016 572138204 /nfs/dbraw/zinc/13/82/04/572138204.db2.gz GEXBPPCTVJPIKL-LLVKDONJSA-N 2 2 195.310 1.349 10 30 ADEELP C=C[C@@H](C)[NH2+][C@@H](C)Cn1cc[nH+]c1 235153524 572142308 /nfs/dbraw/zinc/14/23/08/572142308.db2.gz HLURJGLANVJOBU-ZJUUUORDSA-N 2 2 179.267 1.436 10 30 ADEELP C=C[C@H](C)[NH2+][C@@H](C)Cn1cc[nH+]c1 235152507 572143348 /nfs/dbraw/zinc/14/33/48/572143348.db2.gz HLURJGLANVJOBU-UWVGGRQHSA-N 2 2 179.267 1.436 10 30 ADEELP C#CCC[N@H+]1CC[C@@H]([NH2+]CCC)C1 69790727 572144646 /nfs/dbraw/zinc/14/46/46/572144646.db2.gz XVYBXHHBSDRHDM-LLVKDONJSA-N 2 2 180.295 1.084 10 30 ADEELP C#CCC[N@@H+]1CC[C@@H]([NH2+]CCC)C1 69790727 572144650 /nfs/dbraw/zinc/14/46/50/572144650.db2.gz XVYBXHHBSDRHDM-LLVKDONJSA-N 2 2 180.295 1.084 10 30 ADEELP C#CCC[N@H+]1CC[C@H]([NH2+]CCC)C1 69790728 572144706 /nfs/dbraw/zinc/14/47/06/572144706.db2.gz XVYBXHHBSDRHDM-NSHDSACASA-N 2 2 180.295 1.084 10 30 ADEELP C#CCC[N@@H+]1CC[C@H]([NH2+]CCC)C1 69790728 572144708 /nfs/dbraw/zinc/14/47/08/572144708.db2.gz XVYBXHHBSDRHDM-NSHDSACASA-N 2 2 180.295 1.084 10 30 ADEELP C=CC[NH2+]CC[NH2+][C@H]1C[C@H]1CCC 300380702 572145986 /nfs/dbraw/zinc/14/59/86/572145986.db2.gz ISDUZKHAKXAZER-MNOVXSKESA-N 2 2 182.311 1.540 10 30 ADEELP C[C@@H](CC#N)[N@@H+]1CCCC[C@@H]1CC[NH3+] 69720947 572146126 /nfs/dbraw/zinc/14/61/26/572146126.db2.gz XVXUIHYOWKQLKM-WDEREUQCSA-N 2 2 195.310 1.492 10 30 ADEELP C[C@@H](CC#N)[N@H+]1CCCC[C@@H]1CC[NH3+] 69720947 572146131 /nfs/dbraw/zinc/14/61/31/572146131.db2.gz XVXUIHYOWKQLKM-WDEREUQCSA-N 2 2 195.310 1.492 10 30 ADEELP C[C@H](CC#N)[N@@H+]1CCCC[C@@H]1CC[NH3+] 69720948 572146370 /nfs/dbraw/zinc/14/63/70/572146370.db2.gz XVXUIHYOWKQLKM-GHMZBOCLSA-N 2 2 195.310 1.492 10 30 ADEELP C[C@H](CC#N)[N@H+]1CCCC[C@@H]1CC[NH3+] 69720948 572146372 /nfs/dbraw/zinc/14/63/72/572146372.db2.gz XVXUIHYOWKQLKM-GHMZBOCLSA-N 2 2 195.310 1.492 10 30 ADEELP CCC[C@@H]1C[C@@H]1[NH2+]CCC/C(N)=[NH+]/O 300385043 572147496 /nfs/dbraw/zinc/14/74/96/572147496.db2.gz MYKCHAKQZVYRJU-BDAKNGLRSA-N 2 2 199.298 1.291 10 30 ADEELP CC[C@@H]1C[C@@H]1[NH2+]CCCC/C(N)=[NH+]/O 300385130 572147823 /nfs/dbraw/zinc/14/78/23/572147823.db2.gz NHCHBFHUXFBLHO-BDAKNGLRSA-N 2 2 199.298 1.291 10 30 ADEELP C=CC[NH+](CC=C)CC1([NH3+])CCCC1 37479559 572150881 /nfs/dbraw/zinc/15/08/81/572150881.db2.gz QHPDVSCTYRQIEW-UHFFFAOYSA-N 2 2 194.322 1.932 10 30 ADEELP C=CC[NH+](CC=C)C[C@@](C)([NH3+])C1CC1 37479113 572156912 /nfs/dbraw/zinc/15/69/12/572156912.db2.gz XIUIKMLZDJRNGO-GFCCVEGCSA-N 2 2 194.322 1.788 10 30 ADEELP CC[C@H](CC#N)[NH2+]C[C@@H]1CC[N@H+](C)C1 37484969 572158734 /nfs/dbraw/zinc/15/87/34/572158734.db2.gz FHIPLKGRVVCPQT-WDEREUQCSA-N 2 2 195.310 1.220 10 30 ADEELP CC[C@H](CC#N)[NH2+]C[C@@H]1CC[N@@H+](C)C1 37484969 572158736 /nfs/dbraw/zinc/15/87/36/572158736.db2.gz FHIPLKGRVVCPQT-WDEREUQCSA-N 2 2 195.310 1.220 10 30 ADEELP C=CC[NH2+]CC[NH2+][C@H]1C[C@H]1CC 300390985 572159960 /nfs/dbraw/zinc/15/99/60/572159960.db2.gz VCCVFJNAPPXNTG-ZJUUUORDSA-N 2 2 168.284 1.150 10 30 ADEELP CCCc1[nH+]ccn1CC[C@H]([NH3+])C#N 69964513 572162078 /nfs/dbraw/zinc/16/20/78/572162078.db2.gz GETCFNRHWILATL-VIFPVBQESA-N 2 2 192.266 1.077 10 30 ADEELP CCCc1[nH+]ccn1C[C@](C)([NH3+])C#N 69964532 572162709 /nfs/dbraw/zinc/16/27/09/572162709.db2.gz RPOWKDWSOLTJQF-SNVBAGLBSA-N 2 2 192.266 1.077 10 30 ADEELP CCCc1[nH+]ccn1CC[C@@H]([NH3+])C#N 69964515 572163015 /nfs/dbraw/zinc/16/30/15/572163015.db2.gz GETCFNRHWILATL-SECBINFHSA-N 2 2 192.266 1.077 10 30 ADEELP C#C[C@@H](CC)[N@@H+]1CC[C@H]([NH2+]CC)C1 300397376 572165970 /nfs/dbraw/zinc/16/59/70/572165970.db2.gz BONRDKFVDWTEQZ-QWRGUYRKSA-N 2 2 180.295 1.082 10 30 ADEELP C#C[C@@H](CC)[N@H+]1CC[C@H]([NH2+]CC)C1 300397376 572165975 /nfs/dbraw/zinc/16/59/75/572165975.db2.gz BONRDKFVDWTEQZ-QWRGUYRKSA-N 2 2 180.295 1.082 10 30 ADEELP C#C[C@@H](CCC)[N@@H+]1CC[C@H]([NH2+]CC)C1 300399945 572172133 /nfs/dbraw/zinc/17/21/33/572172133.db2.gz ZAQXFHAFDZZFKC-RYUDHWBXSA-N 2 2 194.322 1.472 10 30 ADEELP C#C[C@@H](CCC)[N@H+]1CC[C@H]([NH2+]CC)C1 300399945 572172135 /nfs/dbraw/zinc/17/21/35/572172135.db2.gz 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572329063 /nfs/dbraw/zinc/32/90/63/572329063.db2.gz ZWQAPJVKIAFLJD-UHFFFAOYSA-N 2 2 191.278 1.630 10 30 ADEELP CC#CCn1c(C[NH2+]CC)c[nH+]c1C 83534647 572329364 /nfs/dbraw/zinc/32/93/64/572329364.db2.gz ZGGCKBZGIUSZAP-UHFFFAOYSA-N 2 2 191.278 1.324 10 30 ADEELP C#CCn1c(C[NH2+]CCC)c[nH+]c1C 83534667 572329391 /nfs/dbraw/zinc/32/93/91/572329391.db2.gz RRBHPQHPZFHKNI-UHFFFAOYSA-N 2 2 191.278 1.324 10 30 ADEELP C=CCCn1c(C[NH3+])c[nH+]c1C 83534546 572329418 /nfs/dbraw/zinc/32/94/18/572329418.db2.gz DNHCXOQMBJDELI-UHFFFAOYSA-N 2 2 165.240 1.226 10 30 ADEELP C=CCCn1c(C[NH2+]C)c[nH+]c1C 83534600 572329510 /nfs/dbraw/zinc/32/95/10/572329510.db2.gz LWGLBCYGPRXSMN-UHFFFAOYSA-N 2 2 179.267 1.487 10 30 ADEELP C=CCn1c(C[NH2+]CC)c[nH+]c1C 83534635 572330055 /nfs/dbraw/zinc/33/00/55/572330055.db2.gz CNMRMUQAIOQGPS-UHFFFAOYSA-N 2 2 179.267 1.487 10 30 ADEELP C=CCn1c(C[NH2+]C)c[nH+]c1C 83534594 572330363 /nfs/dbraw/zinc/33/03/63/572330363.db2.gz LTLUNCIPZFWEBB-UHFFFAOYSA-N 2 2 165.240 1.097 10 30 ADEELP C#CCn1c(C[NH2+]C(C)C)c[nH+]c1C 83534686 572330652 /nfs/dbraw/zinc/33/06/52/572330652.db2.gz LLXZMHLVBKZMII-UHFFFAOYSA-N 2 2 191.278 1.323 10 30 ADEELP C=CC[NH+]1CC[C@H]2CC[N@@H+](C)C[C@H]21 307139855 572332172 /nfs/dbraw/zinc/33/21/72/572332172.db2.gz ATJGGVZOUXEOCD-GHMZBOCLSA-N 2 2 180.295 1.198 10 30 ADEELP C=CC[NH+]1CC[C@H]2CC[N@H+](C)C[C@H]21 307139855 572332180 /nfs/dbraw/zinc/33/21/80/572332180.db2.gz ATJGGVZOUXEOCD-GHMZBOCLSA-N 2 2 180.295 1.198 10 30 ADEELP C=CC[N@H+]1CC[C@H]2CC[NH+](C)C[C@H]21 307139855 572332187 /nfs/dbraw/zinc/33/21/87/572332187.db2.gz ATJGGVZOUXEOCD-GHMZBOCLSA-N 2 2 180.295 1.198 10 30 ADEELP C=CC[N@@H+]1CC[C@H]2CC[NH+](C)C[C@H]21 307139855 572332195 /nfs/dbraw/zinc/33/21/95/572332195.db2.gz ATJGGVZOUXEOCD-GHMZBOCLSA-N 2 2 180.295 1.198 10 30 ADEELP CCCCCCCC[NH2+]C[NH3+] 238215704 572339480 /nfs/dbraw/zinc/33/94/80/572339480.db2.gz PACRLRNAOFNGKM-UHFFFAOYSA-N 2 2 158.289 1.853 10 30 ADEELP C#CCCn1c[nH+]c(CC[NH2+]CC)c1 87016812 572345395 /nfs/dbraw/zinc/34/53/95/572345395.db2.gz SRWCQTUKAYBNBK-UHFFFAOYSA-N 2 2 191.278 1.058 10 30 ADEELP N#CCCCCn1c[nH+]c(CC[NH3+])c1 87016434 572344918 /nfs/dbraw/zinc/34/49/18/572344918.db2.gz UMKAXTDKDXUWJN-UHFFFAOYSA-N 2 2 192.266 1.078 10 30 ADEELP C#CCn1c[nH+]c(CC[NH2+]CCC)c1 87016848 572345259 /nfs/dbraw/zinc/34/52/59/572345259.db2.gz MLWZKRHQBZQWDP-UHFFFAOYSA-N 2 2 191.278 1.058 10 30 ADEELP C=CC[NH2+][C@H]1C[N@H+](CC)C[C@@H]1C 307984396 572347394 /nfs/dbraw/zinc/34/73/94/572347394.db2.gz QNGKQMDFHHXKLN-UWVGGRQHSA-N 2 2 168.284 1.102 10 30 ADEELP C=CC[NH2+][C@H]1C[N@@H+](CC)C[C@@H]1C 307984396 572347398 /nfs/dbraw/zinc/34/73/98/572347398.db2.gz QNGKQMDFHHXKLN-UWVGGRQHSA-N 2 2 168.284 1.102 10 30 ADEELP C=CC[NH2+][C@@H]1C[N@H+](CC)C[C@@H]1C 307984398 572348583 /nfs/dbraw/zinc/34/85/83/572348583.db2.gz QNGKQMDFHHXKLN-VHSXEESVSA-N 2 2 168.284 1.102 10 30 ADEELP C=CC[NH2+][C@@H]1C[N@@H+](CC)C[C@@H]1C 307984398 572348586 /nfs/dbraw/zinc/34/85/86/572348586.db2.gz QNGKQMDFHHXKLN-VHSXEESVSA-N 2 2 168.284 1.102 10 30 ADEELP Cc1cc(C#CCCC[NH3+])cc(C)[nH+]1 307189564 572348595 /nfs/dbraw/zinc/34/85/95/572348595.db2.gz USUWKCIXRJJKMG-UHFFFAOYSA-N 2 2 188.274 1.789 10 30 ADEELP C=CC[NH2+][C@@H]1C[N@H+](CC)C[C@H]1C 307984393 572348699 /nfs/dbraw/zinc/34/86/99/572348699.db2.gz QNGKQMDFHHXKLN-NXEZZACHSA-N 2 2 168.284 1.102 10 30 ADEELP C=CC[NH2+][C@@H]1C[N@@H+](CC)C[C@H]1C 307984393 572348701 /nfs/dbraw/zinc/34/87/01/572348701.db2.gz QNGKQMDFHHXKLN-NXEZZACHSA-N 2 2 168.284 1.102 10 30 ADEELP C=CC[NH2+][C@H]1C[N@H+](CC)C[C@H]1C 307984402 572348741 /nfs/dbraw/zinc/34/87/41/572348741.db2.gz QNGKQMDFHHXKLN-ZJUUUORDSA-N 2 2 168.284 1.102 10 30 ADEELP C=CC[NH2+][C@H]1C[N@@H+](CC)C[C@H]1C 307984402 572348744 /nfs/dbraw/zinc/34/87/44/572348744.db2.gz QNGKQMDFHHXKLN-ZJUUUORDSA-N 2 2 168.284 1.102 10 30 ADEELP CC[N@H+](C)CC[NH2+]CCC(C)(C)C#N 83638739 572360549 /nfs/dbraw/zinc/36/05/49/572360549.db2.gz JQMYDOJGZWNIGE-UHFFFAOYSA-N 2 2 197.326 1.468 10 30 ADEELP CC[N@@H+](C)CC[NH2+]CCC(C)(C)C#N 83638739 572360552 /nfs/dbraw/zinc/36/05/52/572360552.db2.gz JQMYDOJGZWNIGE-UHFFFAOYSA-N 2 2 197.326 1.468 10 30 ADEELP C[N@@H+]1CC[C@H]([NH2+]CCC(C)(C)C#N)C1 83638459 572360700 /nfs/dbraw/zinc/36/07/00/572360700.db2.gz GHXWCCQKQBEPIH-JTQLQIEISA-N 2 2 195.310 1.220 10 30 ADEELP C[N@H+]1CC[C@H]([NH2+]CCC(C)(C)C#N)C1 83638459 572360705 /nfs/dbraw/zinc/36/07/05/572360705.db2.gz GHXWCCQKQBEPIH-JTQLQIEISA-N 2 2 195.310 1.220 10 30 ADEELP C[NH+](C)CC[NH2+]CCC(C)(C)C#N 83637963 572360850 /nfs/dbraw/zinc/36/08/50/572360850.db2.gz AUSPICMTQYNCAA-UHFFFAOYSA-N 2 2 183.299 1.077 10 30 ADEELP C[N@H+]1CC[C@@H]([NH2+]CCC(C)(C)C#N)C1 83638458 572361785 /nfs/dbraw/zinc/36/17/85/572361785.db2.gz GHXWCCQKQBEPIH-SNVBAGLBSA-N 2 2 195.310 1.220 10 30 ADEELP C[C@H](C[NH2+]CCC(C)(C)C#N)[NH+](C)C 83638657 572361519 /nfs/dbraw/zinc/36/15/19/572361519.db2.gz CCDNXFLWJRYUMY-SNVBAGLBSA-N 2 2 197.326 1.466 10 30 ADEELP C[C@@H](C[NH2+]CCC(C)(C)C#N)[NH+](C)C 83638656 572361572 /nfs/dbraw/zinc/36/15/72/572361572.db2.gz CCDNXFLWJRYUMY-JTQLQIEISA-N 2 2 197.326 1.466 10 30 ADEELP C[N@@H+]1CC[C@@H]([NH2+]CCC(C)(C)C#N)C1 83638458 572361782 /nfs/dbraw/zinc/36/17/82/572361782.db2.gz GHXWCCQKQBEPIH-SNVBAGLBSA-N 2 2 195.310 1.220 10 30 ADEELP CC(C)(CC[NH2+]CC1CC1)/C(N)=[NH+]/O 83639287 572362380 /nfs/dbraw/zinc/36/23/80/572362380.db2.gz GWBGXYHQPIZMIH-UHFFFAOYSA-N 2 2 199.298 1.149 10 30 ADEELP CC(C)(CC[NH+]1CCCC1)/C(N)=[NH+]/O 83639106 572362515 /nfs/dbraw/zinc/36/25/15/572362515.db2.gz BWVVSTXVVGXMQC-UHFFFAOYSA-N 2 2 199.298 1.245 10 30 ADEELP CC(C)[NH2+]CCC(C)(C)/C(N)=[NH+]/O 83639269 572362757 /nfs/dbraw/zinc/36/27/57/572362757.db2.gz MWGSPRSDFADTID-UHFFFAOYSA-N 2 2 187.287 1.147 10 30 ADEELP C[NH+](C)CC[NH2+]CCCC(C)(C)C#N 83640767 572362793 /nfs/dbraw/zinc/36/27/93/572362793.db2.gz XXFOJDYMPDTVOF-UHFFFAOYSA-N 2 2 197.326 1.468 10 30 ADEELP C[C@@H]1C[C@H]1[NH2+]CCC(C)(C)/C(N)=[NH+]/O 83639423 572363011 /nfs/dbraw/zinc/36/30/11/572363011.db2.gz PCHQSDWBJVYMPI-HTQZYQBOSA-N 2 2 199.298 1.147 10 30 ADEELP C[C@@H]1C[C@@H]1[NH2+]CCC(C)(C)/C(N)=[NH+]/O 83639421 572363059 /nfs/dbraw/zinc/36/30/59/572363059.db2.gz PCHQSDWBJVYMPI-SFYZADRCSA-N 2 2 199.298 1.147 10 30 ADEELP CC(C)(CC[NH2+]C1CCC1)/C(N)=[NH+]/O 83639425 572363146 /nfs/dbraw/zinc/36/31/46/572363146.db2.gz HHRWKWOFPKESIT-UHFFFAOYSA-N 2 2 199.298 1.291 10 30 ADEELP C[C@H]1C[C@H]1[NH2+]CCC(C)(C)/C(N)=[NH+]/O 83639424 572363345 /nfs/dbraw/zinc/36/33/45/572363345.db2.gz PCHQSDWBJVYMPI-JGVFFNPUSA-N 2 2 199.298 1.147 10 30 ADEELP C[N@H+](CCC(C)(C)/C(N)=[NH+]/O)C1CC1 83639131 572363466 /nfs/dbraw/zinc/36/34/66/572363466.db2.gz XQOQFKDPZUFVEI-UHFFFAOYSA-N 2 2 199.298 1.243 10 30 ADEELP C[N@@H+](CCC(C)(C)/C(N)=[NH+]/O)C1CC1 83639131 572363471 /nfs/dbraw/zinc/36/34/71/572363471.db2.gz XQOQFKDPZUFVEI-UHFFFAOYSA-N 2 2 199.298 1.243 10 30 ADEELP CC[N@H+](C)CCC(C)(C)/C(N)=[NH+]/O 83639128 572363590 /nfs/dbraw/zinc/36/35/90/572363590.db2.gz AZLLZTKGFMHDQA-UHFFFAOYSA-N 2 2 187.287 1.101 10 30 ADEELP CC[N@@H+](C)CCC(C)(C)/C(N)=[NH+]/O 83639128 572363594 /nfs/dbraw/zinc/36/35/94/572363594.db2.gz AZLLZTKGFMHDQA-UHFFFAOYSA-N 2 2 187.287 1.101 10 30 ADEELP C[C@H]1C[C@@H]1[NH2+]CCC(C)(C)/C(N)=[NH+]/O 83639422 572363719 /nfs/dbraw/zinc/36/37/19/572363719.db2.gz PCHQSDWBJVYMPI-YUMQZZPRSA-N 2 2 199.298 1.147 10 30 ADEELP C=CC[NH+](CC=C)[C@H]1CCC[C@H]1[NH3+] 117041489 572369154 /nfs/dbraw/zinc/36/91/54/572369154.db2.gz WYXADHFVZJUXPM-MNOVXSKESA-N 2 2 180.295 1.540 10 30 ADEELP C=CC[NH+](CC=C)[C@@H]1CCC[C@H]1[NH3+] 117041486 572369740 /nfs/dbraw/zinc/36/97/40/572369740.db2.gz WYXADHFVZJUXPM-GHMZBOCLSA-N 2 2 180.295 1.540 10 30 ADEELP C=CC[NH+](CC=C)[C@@H]1CCC[C@@H]1[NH3+] 117041492 572370072 /nfs/dbraw/zinc/37/00/72/572370072.db2.gz WYXADHFVZJUXPM-WDEREUQCSA-N 2 2 180.295 1.540 10 30 ADEELP C=CC[NH+](CC=C)[C@H]1CCC[C@@H]1[NH3+] 117041484 572371385 /nfs/dbraw/zinc/37/13/85/572371385.db2.gz WYXADHFVZJUXPM-QWRGUYRKSA-N 2 2 180.295 1.540 10 30 ADEELP C=CC[NH+]1CC[C@H]2CC[N@@H+](C)C[C@@H]21 307139859 572382597 /nfs/dbraw/zinc/38/25/97/572382597.db2.gz ATJGGVZOUXEOCD-MNOVXSKESA-N 2 2 180.295 1.198 10 30 ADEELP C=CC[NH+]1CC[C@H]2CC[N@H+](C)C[C@@H]21 307139859 572382602 /nfs/dbraw/zinc/38/26/02/572382602.db2.gz ATJGGVZOUXEOCD-MNOVXSKESA-N 2 2 180.295 1.198 10 30 ADEELP C=CC[N@H+]1CC[C@H]2CC[NH+](C)C[C@@H]21 307139859 572382608 /nfs/dbraw/zinc/38/26/08/572382608.db2.gz ATJGGVZOUXEOCD-MNOVXSKESA-N 2 2 180.295 1.198 10 30 ADEELP C=CC[N@@H+]1CC[C@H]2CC[NH+](C)C[C@@H]21 307139859 572382614 /nfs/dbraw/zinc/38/26/14/572382614.db2.gz ATJGGVZOUXEOCD-MNOVXSKESA-N 2 2 180.295 1.198 10 30 ADEELP C=CC[NH2+][C@H](C[NH3+])Cc1ccccc1 83759117 572386452 /nfs/dbraw/zinc/38/64/52/572386452.db2.gz OLGDMKOJFDUCFM-LBPRGKRZSA-N 2 2 190.290 1.332 10 30 ADEELP C=CC[NH+]1CC[C@@H]2CC[N@@H+](C)C[C@@H]21 307139862 572383604 /nfs/dbraw/zinc/38/36/04/572383604.db2.gz ATJGGVZOUXEOCD-QWRGUYRKSA-N 2 2 180.295 1.198 10 30 ADEELP C=CC[NH+]1CC[C@@H]2CC[N@H+](C)C[C@@H]21 307139862 572383606 /nfs/dbraw/zinc/38/36/06/572383606.db2.gz ATJGGVZOUXEOCD-QWRGUYRKSA-N 2 2 180.295 1.198 10 30 ADEELP C=CC[N@H+]1CC[C@@H]2CC[NH+](C)C[C@@H]21 307139862 572383607 /nfs/dbraw/zinc/38/36/07/572383607.db2.gz ATJGGVZOUXEOCD-QWRGUYRKSA-N 2 2 180.295 1.198 10 30 ADEELP C=CC[N@@H+]1CC[C@@H]2CC[NH+](C)C[C@@H]21 307139862 572383608 /nfs/dbraw/zinc/38/36/08/572383608.db2.gz ATJGGVZOUXEOCD-QWRGUYRKSA-N 2 2 180.295 1.198 10 30 ADEELP C=CC[NH2+][C@H](C[NH3+])c1cccs1 83759104 572384129 /nfs/dbraw/zinc/38/41/29/572384129.db2.gz PBLYGBYMMHSTJB-MRVPVSSYSA-N 2 2 182.292 1.524 10 30 ADEELP C#CC[NH2+][C@H]1CCC[C@@H]1n1cc[nH+]c1 68990466 572387129 /nfs/dbraw/zinc/38/71/29/572387129.db2.gz UPNBXBDTIXATBL-QWRGUYRKSA-N 2 2 189.262 1.200 10 30 ADEELP C#C[C@@H](C)[NH2+]C1(C[NH3+])CC(C)(C)C1 307189551 572385463 /nfs/dbraw/zinc/38/54/63/572385463.db2.gz UREUPKRXBWMVIR-SECBINFHSA-N 2 2 180.295 1.115 10 30 ADEELP C=CC[NH2+][C@H](C[NH3+])c1ccccc1C 83759111 572386385 /nfs/dbraw/zinc/38/63/85/572386385.db2.gz CGIMRBCXAFTZQM-GFCCVEGCSA-N 2 2 190.290 1.770 10 30 ADEELP C=CC[NH2+][C@@H](C[NH3+])c1cccs1 83759103 572386549 /nfs/dbraw/zinc/38/65/49/572386549.db2.gz PBLYGBYMMHSTJB-QMMMGPOBSA-N 2 2 182.292 1.524 10 30 ADEELP C=CC[NH2+][C@@H](C[NH3+])Cc1ccccc1 83759118 572386950 /nfs/dbraw/zinc/38/69/50/572386950.db2.gz OLGDMKOJFDUCFM-GFCCVEGCSA-N 2 2 190.290 1.332 10 30 ADEELP C=CC[NH2+][C@@H](C[NH3+])c1cccc(C)c1 83759429 572388669 /nfs/dbraw/zinc/38/86/69/572388669.db2.gz ITYFJIBLTHVWBK-LBPRGKRZSA-N 2 2 190.290 1.770 10 30 ADEELP C#CC[NH2+][C@H]1CCC[C@H]1n1cc[nH+]c1 68990473 572389222 /nfs/dbraw/zinc/38/92/22/572389222.db2.gz UPNBXBDTIXATBL-WDEREUQCSA-N 2 2 189.262 1.200 10 30 ADEELP C#CC[NH2+][C@@H]1CCC[C@@H]1n1cc[nH+]c1 68990463 572389307 /nfs/dbraw/zinc/38/93/07/572389307.db2.gz UPNBXBDTIXATBL-MNOVXSKESA-N 2 2 189.262 1.200 10 30 ADEELP C#C[C@H](C)[NH2+]C1(C[NH3+])CC(C)(C)C1 307189552 572389734 /nfs/dbraw/zinc/38/97/34/572389734.db2.gz UREUPKRXBWMVIR-VIFPVBQESA-N 2 2 180.295 1.115 10 30 ADEELP C=CC[NH2+][C@@H](C[NH3+])c1ccccc1 83759267 572390698 /nfs/dbraw/zinc/39/06/98/572390698.db2.gz NYCXGYOXYZKHQM-NSHDSACASA-N 2 2 176.263 1.462 10 30 ADEELP C=CC[NH2+][C@H](C[NH3+])c1cccc(C)c1 83759426 572391191 /nfs/dbraw/zinc/39/11/91/572391191.db2.gz ITYFJIBLTHVWBK-GFCCVEGCSA-N 2 2 190.290 1.770 10 30 ADEELP C=CC[NH2+][C@H](C[NH3+])c1ccccc1 83759270 572392780 /nfs/dbraw/zinc/39/27/80/572392780.db2.gz NYCXGYOXYZKHQM-LLVKDONJSA-N 2 2 176.263 1.462 10 30 ADEELP C#CC[NH2+][C@@H](C[NH3+])c1sccc1C 83758847 572393879 /nfs/dbraw/zinc/39/38/79/572393879.db2.gz ARROTLOCJIXHOC-VIFPVBQESA-N 2 2 194.303 1.279 10 30 ADEELP C=CC[N@@H+](C)C[C@H]([NH3+])CCSC 308007677 572394394 /nfs/dbraw/zinc/39/43/94/572394394.db2.gz NKOTZWSRJJPBBA-SECBINFHSA-N 2 2 188.340 1.185 10 30 ADEELP C=CC[N@H+](C)C[C@H]([NH3+])CCSC 308007677 572394395 /nfs/dbraw/zinc/39/43/95/572394395.db2.gz NKOTZWSRJJPBBA-SECBINFHSA-N 2 2 188.340 1.185 10 30 ADEELP C=CC[NH2+][C@@H](C[NH3+])c1cccc(F)c1 83759692 572394876 /nfs/dbraw/zinc/39/48/76/572394876.db2.gz SBQPCTXWBAMINF-NSHDSACASA-N 2 2 194.253 1.601 10 30 ADEELP C[NH2+]CC/[NH+]=C\c1ccc(C)cc1 308008561 572396355 /nfs/dbraw/zinc/39/63/55/572396355.db2.gz HBYNUPOUKHOKRV-LCYFTJDESA-N 2 2 176.263 1.633 10 30 ADEELP C=CC[NH2+][C@H](C[NH3+])c1cccc(F)c1 83759694 572396405 /nfs/dbraw/zinc/39/64/05/572396405.db2.gz SBQPCTXWBAMINF-LLVKDONJSA-N 2 2 194.253 1.601 10 30 ADEELP C#CC[NH2+][C@@H](C[NH3+])c1ccccc1C 83758706 572397413 /nfs/dbraw/zinc/39/74/13/572397413.db2.gz XYQOCGVTBFYETM-LBPRGKRZSA-N 2 2 188.274 1.218 10 30 ADEELP C#CC[NH2+][C@H](C[NH3+])c1sccc1C 83758846 572397663 /nfs/dbraw/zinc/39/76/63/572397663.db2.gz ARROTLOCJIXHOC-SECBINFHSA-N 2 2 194.303 1.279 10 30 ADEELP C#CC[NH2+][C@H](C[NH3+])c1ccc(C)cc1 83758848 572398128 /nfs/dbraw/zinc/39/81/28/572398128.db2.gz JAGDCUFPCQNNBN-GFCCVEGCSA-N 2 2 188.274 1.218 10 30 ADEELP C=C1CCC[N@@H+]([C@H](CC)C[NH2+]C)C1 688694238 572399284 /nfs/dbraw/zinc/39/92/84/572399284.db2.gz PXLYNKQBIFCDGW-LLVKDONJSA-N 2 2 182.311 1.636 10 30 ADEELP C=C1CCC[N@H+]([C@H](CC)C[NH2+]C)C1 688694238 572399286 /nfs/dbraw/zinc/39/92/86/572399286.db2.gz PXLYNKQBIFCDGW-LLVKDONJSA-N 2 2 182.311 1.636 10 30 ADEELP C=C1CCC[N@@H+]([C@@H](CC)C[NH2+]C)C1 688694239 572400761 /nfs/dbraw/zinc/40/07/61/572400761.db2.gz PXLYNKQBIFCDGW-NSHDSACASA-N 2 2 182.311 1.636 10 30 ADEELP C=C1CCC[N@H+]([C@@H](CC)C[NH2+]C)C1 688694239 572400767 /nfs/dbraw/zinc/40/07/67/572400767.db2.gz PXLYNKQBIFCDGW-NSHDSACASA-N 2 2 182.311 1.636 10 30 ADEELP CC1(C)CC[N@H+](CCC/C(N)=[NH+]/O)C1 87254695 572408993 /nfs/dbraw/zinc/40/89/93/572408993.db2.gz GTKXDYGPLJCPMR-UHFFFAOYSA-N 2 2 199.298 1.245 10 30 ADEELP CC1(C)CC[N@@H+](CCC/C(N)=[NH+]/O)C1 87254695 572408996 /nfs/dbraw/zinc/40/89/96/572408996.db2.gz GTKXDYGPLJCPMR-UHFFFAOYSA-N 2 2 199.298 1.245 10 30 ADEELP C=CC(C)(C)C[N@H+]1CCC[NH2+][C@H](C)C1 307244110 572414380 /nfs/dbraw/zinc/41/43/80/572414380.db2.gz KWYDHMNWNYCNCA-LLVKDONJSA-N 2 2 196.338 1.882 10 30 ADEELP C=CC(C)(C)C[N@@H+]1CCC[NH2+][C@H](C)C1 307244110 572414376 /nfs/dbraw/zinc/41/43/76/572414376.db2.gz KWYDHMNWNYCNCA-LLVKDONJSA-N 2 2 196.338 1.882 10 30 ADEELP C#CC(C)(C)[N@@H+](CC)CC[NH2+]CC 238236251 572418208 /nfs/dbraw/zinc/41/82/08/572418208.db2.gz CNOSAAIBDKKEHX-UHFFFAOYSA-N 2 2 182.311 1.330 10 30 ADEELP C#CC(C)(C)[N@H+](CC)CC[NH2+]CC 238236251 572418212 /nfs/dbraw/zinc/41/82/12/572418212.db2.gz CNOSAAIBDKKEHX-UHFFFAOYSA-N 2 2 182.311 1.330 10 30 ADEELP C[C@H](C[NH2+]CC1(CC#N)CC1)[NH+](C)C 83854073 572425748 /nfs/dbraw/zinc/42/57/48/572425748.db2.gz VRIMUBYSDAWAKE-SNVBAGLBSA-N 2 2 195.310 1.220 10 30 ADEELP C=CC[NH2+]CC[NH2+]C(C)(C)C 83823502 572425910 /nfs/dbraw/zinc/42/59/10/572425910.db2.gz SKUNKEYNRQNCRT-UHFFFAOYSA-N 2 2 156.273 1.150 10 30 ADEELP C[C@@H](C[NH2+]CC1(CC#N)CC1)[NH+](C)C 83854072 572426527 /nfs/dbraw/zinc/42/65/27/572426527.db2.gz VRIMUBYSDAWAKE-JTQLQIEISA-N 2 2 195.310 1.220 10 30 ADEELP CC[N@H+](C)CC[NH2+]CC1(CC#N)CC1 83854209 572426554 /nfs/dbraw/zinc/42/65/54/572426554.db2.gz SORRIHWASGLZHO-UHFFFAOYSA-N 2 2 195.310 1.222 10 30 ADEELP CC[N@@H+](C)CC[NH2+]CC1(CC#N)CC1 83854209 572426557 /nfs/dbraw/zinc/42/65/57/572426557.db2.gz SORRIHWASGLZHO-UHFFFAOYSA-N 2 2 195.310 1.222 10 30 ADEELP C=C1C[N@@H+](CC)C2CC[NH+]1CC2 307275649 572427107 /nfs/dbraw/zinc/42/71/07/572427107.db2.gz RUVNCNUEJDEOLP-UHFFFAOYSA-N 2 2 166.268 1.300 10 30 ADEELP C=C1C[N@H+](CC)C2CC[NH+]1CC2 307275649 572427109 /nfs/dbraw/zinc/42/71/09/572427109.db2.gz RUVNCNUEJDEOLP-UHFFFAOYSA-N 2 2 166.268 1.300 10 30 ADEELP C#CC(C)(C)[N@H+](C)C[C@H](C)[NH2+]CC 238238241 572428875 /nfs/dbraw/zinc/42/88/75/572428875.db2.gz JEFCSCFFYAFKNZ-JTQLQIEISA-N 2 2 182.311 1.328 10 30 ADEELP C#CC(C)(C)[N@@H+](C)C[C@H](C)[NH2+]CC 238238241 572428871 /nfs/dbraw/zinc/42/88/71/572428871.db2.gz JEFCSCFFYAFKNZ-JTQLQIEISA-N 2 2 182.311 1.328 10 30 ADEELP C=C(CC)C[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 307221790 572429169 /nfs/dbraw/zinc/42/91/69/572429169.db2.gz YDQULJYBOJWAGV-MNOVXSKESA-N 2 2 180.295 1.246 10 30 ADEELP C=C(CC)C[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 307221790 572429170 /nfs/dbraw/zinc/42/91/70/572429170.db2.gz YDQULJYBOJWAGV-MNOVXSKESA-N 2 2 180.295 1.246 10 30 ADEELP C=CC(C)(C)C[N@@H+]1CCC[NH2+][C@@H](C)C1 307244111 572429236 /nfs/dbraw/zinc/42/92/36/572429236.db2.gz KWYDHMNWNYCNCA-NSHDSACASA-N 2 2 196.338 1.882 10 30 ADEELP C=CC(C)(C)C[N@H+]1CCC[NH2+][C@@H](C)C1 307244111 572429240 /nfs/dbraw/zinc/42/92/40/572429240.db2.gz KWYDHMNWNYCNCA-NSHDSACASA-N 2 2 196.338 1.882 10 30 ADEELP C=CC[NH+](CC=C)CC1([NH3+])CC1 83836586 572433188 /nfs/dbraw/zinc/43/31/88/572433188.db2.gz XIMWMYFDAPZERF-UHFFFAOYSA-N 2 2 166.268 1.152 10 30 ADEELP C[NH+]1CC(C[NH2+]CC#CC(C)(C)C)C1 307390689 572434191 /nfs/dbraw/zinc/43/41/91/572434191.db2.gz TZPIOSBJKKSWLV-UHFFFAOYSA-N 2 2 194.322 1.187 10 30 ADEELP C#C[C@@H](C[NH2+]CCCC)[NH2+]CCCC 238240423 572435119 /nfs/dbraw/zinc/43/51/19/572435119.db2.gz NHTYTTVMCZRILV-LBPRGKRZSA-N 2 2 196.338 1.768 10 30 ADEELP C=C[C@H](C)[NH2+][C@H]1CC[C@@H](C)[NH2+]C1 307394427 572436118 /nfs/dbraw/zinc/43/61/18/572436118.db2.gz NNSMACGJKUSGNC-AEJSXWLSSA-N 2 2 168.284 1.291 10 30 ADEELP N/C(CCCC[NH2+]CCC1CC1)=[NH+]/O 83895158 572445732 /nfs/dbraw/zinc/44/57/32/572445732.db2.gz YOOLZQDOCCDESK-UHFFFAOYSA-N 2 2 199.298 1.293 10 30 ADEELP CC[C@@](C)([NH3+])C#Cc1c[nH+]c(C)n1C 307374840 572446591 /nfs/dbraw/zinc/44/65/91/572446591.db2.gz UJSMLPJLLCLNRJ-LLVKDONJSA-N 2 2 191.278 1.207 10 30 ADEELP C#C[C@H](C[NH2+]CCCC)[NH2+]CCCC 238241659 572446692 /nfs/dbraw/zinc/44/66/92/572446692.db2.gz NHTYTTVMCZRILV-GFCCVEGCSA-N 2 2 196.338 1.768 10 30 ADEELP C=CCCCC[NH2+]CC[NH+](C)C 308031514 572454480 /nfs/dbraw/zinc/45/44/80/572454480.db2.gz JAIKRDWODKVWMT-UHFFFAOYSA-N 2 2 170.300 1.494 10 30 ADEELP CCCN/C(C[NH2+]CCC)=[NH+]/CCC 238248075 572454550 /nfs/dbraw/zinc/45/45/50/572454550.db2.gz DWLYVJKDOBKXTO-UHFFFAOYSA-N 2 2 199.342 1.794 10 30 ADEELP C=C[C@H](C)[NH2+][C@@H]1CC[C@H](C)[NH2+]C1 307394431 572463573 /nfs/dbraw/zinc/46/35/73/572463573.db2.gz NNSMACGJKUSGNC-LPEHRKFASA-N 2 2 168.284 1.291 10 30 ADEELP C=C[C@H](C)[NH2+][C@H]1CC[C@H](C)[NH2+]C1 307394428 572471989 /nfs/dbraw/zinc/47/19/89/572471989.db2.gz NNSMACGJKUSGNC-GUBZILKMSA-N 2 2 168.284 1.291 10 30 ADEELP C=C[C@H](C)[NH2+][C@@H]1CC[C@@H](C)[NH2+]C1 307394429 572475565 /nfs/dbraw/zinc/47/55/65/572475565.db2.gz NNSMACGJKUSGNC-IVZWLZJFSA-N 2 2 168.284 1.291 10 30 ADEELP N#CCCC[NH2+][C@H]1CC[N@@H+](C2CC2)C1 44722872 572477153 /nfs/dbraw/zinc/47/71/53/572477153.db2.gz ZSRQAZCWSXUACP-JTQLQIEISA-N 2 2 193.294 1.116 10 30 ADEELP N#CCCC[NH2+][C@H]1CC[N@H+](C2CC2)C1 44722872 572477158 /nfs/dbraw/zinc/47/71/58/572477158.db2.gz ZSRQAZCWSXUACP-JTQLQIEISA-N 2 2 193.294 1.116 10 30 ADEELP C#CC(C)(C)[N@@H+](C)C[C@@H](C)[NH2+]CC 238269314 572490585 /nfs/dbraw/zinc/49/05/85/572490585.db2.gz JEFCSCFFYAFKNZ-SNVBAGLBSA-N 2 2 182.311 1.328 10 30 ADEELP C#CC(C)(C)[N@H+](C)C[C@@H](C)[NH2+]CC 238269314 572490589 /nfs/dbraw/zinc/49/05/89/572490589.db2.gz JEFCSCFFYAFKNZ-SNVBAGLBSA-N 2 2 182.311 1.328 10 30 ADEELP N/C(CCC[NH2+][C@@H]1CC=CCC1)=[NH+]/O 84080317 572492768 /nfs/dbraw/zinc/49/27/68/572492768.db2.gz XVZKEARACJKCTC-SECBINFHSA-N 2 2 197.282 1.211 10 30 ADEELP N/C(CCC[NH2+][C@H]1CC=CCC1)=[NH+]/O 84080318 572494188 /nfs/dbraw/zinc/49/41/88/572494188.db2.gz XVZKEARACJKCTC-VIFPVBQESA-N 2 2 197.282 1.211 10 30 ADEELP CC[C@H](CC#N)[N@H+](C)CCC[NH2+]C 87472748 572505839 /nfs/dbraw/zinc/50/58/39/572505839.db2.gz CMWKTSJQYIZREE-SNVBAGLBSA-N 2 2 183.299 1.220 10 30 ADEELP CC[C@H](CC#N)[N@@H+](C)CCC[NH2+]C 87472748 572505842 /nfs/dbraw/zinc/50/58/42/572505842.db2.gz CMWKTSJQYIZREE-SNVBAGLBSA-N 2 2 183.299 1.220 10 30 ADEELP C#C[C@@H](CC)[N@@H+]1CCC[C@@H]2C[NH2+]C[C@@H]21 221806812 572513025 /nfs/dbraw/zinc/51/30/25/572513025.db2.gz QLUOEIHBUMBBLE-WOPDTQHZSA-N 2 2 192.306 1.082 10 30 ADEELP C#C[C@@H](CC)[N@H+]1CCC[C@@H]2C[NH2+]C[C@@H]21 221806812 572513029 /nfs/dbraw/zinc/51/30/29/572513029.db2.gz QLUOEIHBUMBBLE-WOPDTQHZSA-N 2 2 192.306 1.082 10 30 ADEELP C[N@H+](CCC#N)[C@H]1CCCC[C@@H]1C[NH3+] 84214789 572511987 /nfs/dbraw/zinc/51/19/87/572511987.db2.gz COBPGZXIOQIPSY-MNOVXSKESA-N 2 2 195.310 1.349 10 30 ADEELP C[N@@H+](CCC#N)[C@H]1CCCC[C@@H]1C[NH3+] 84214789 572511994 /nfs/dbraw/zinc/51/19/94/572511994.db2.gz COBPGZXIOQIPSY-MNOVXSKESA-N 2 2 195.310 1.349 10 30 ADEELP C[N@H+](CCC#N)[C@@H]1CCCC[C@@H]1C[NH3+] 84214788 572512510 /nfs/dbraw/zinc/51/25/10/572512510.db2.gz COBPGZXIOQIPSY-GHMZBOCLSA-N 2 2 195.310 1.349 10 30 ADEELP C[N@@H+](CCC#N)[C@@H]1CCCC[C@@H]1C[NH3+] 84214788 572512514 /nfs/dbraw/zinc/51/25/14/572512514.db2.gz COBPGZXIOQIPSY-GHMZBOCLSA-N 2 2 195.310 1.349 10 30 ADEELP CCNC(=[NH+]/CC)/C(NCC)=[NH+]\CC 238280768 572516374 /nfs/dbraw/zinc/51/63/74/572516374.db2.gz AQFYJEWJGTXOSE-UHFFFAOYSA-N 2 2 198.314 1.042 10 30 ADEELP C[C@H](C#N)c1c[nH+]c(CC[NH+](C)C)[nH]1 74268658 572520296 /nfs/dbraw/zinc/52/02/96/572520296.db2.gz GCBIPWMVGNQKTB-MRVPVSSYSA-N 2 2 192.266 1.141 10 30 ADEELP C#C[C@H](C)[NH2+][C@@H](C)[C@@H]1CCCC[NH2+]1 307494009 572524250 /nfs/dbraw/zinc/52/42/50/572524250.db2.gz FDXFVDQIWXVHRF-DCAQKATOSA-N 2 2 180.295 1.128 10 30 ADEELP C[C@@H](C#N)[N@H+](C)CC1CC[NH+](C)CC1 63120749 572529327 /nfs/dbraw/zinc/52/93/27/572529327.db2.gz ONNMOACEBJBJQF-JTQLQIEISA-N 2 2 195.310 1.172 10 30 ADEELP C[C@@H](C#N)[N@@H+](C)CC1CC[NH+](C)CC1 63120749 572529333 /nfs/dbraw/zinc/52/93/33/572529333.db2.gz ONNMOACEBJBJQF-JTQLQIEISA-N 2 2 195.310 1.172 10 30 ADEELP C[C@H](C#N)[N@H+](C)CC1CC[NH+](C)CC1 63120750 572529960 /nfs/dbraw/zinc/52/99/60/572529960.db2.gz ONNMOACEBJBJQF-SNVBAGLBSA-N 2 2 195.310 1.172 10 30 ADEELP C[C@H](C#N)[N@@H+](C)CC1CC[NH+](C)CC1 63120750 572529964 /nfs/dbraw/zinc/52/99/64/572529964.db2.gz ONNMOACEBJBJQF-SNVBAGLBSA-N 2 2 195.310 1.172 10 30 ADEELP C#C[C@H](C)[NH2+][C@H](C)[C@@H]1CCCC[NH2+]1 307493998 572531642 /nfs/dbraw/zinc/53/16/42/572531642.db2.gz FDXFVDQIWXVHRF-AXFHLTTASA-N 2 2 180.295 1.128 10 30 ADEELP C=CCC[N@H+]1CC[NH2+]C[C@@H](C)C1 307597596 572544248 /nfs/dbraw/zinc/54/42/48/572544248.db2.gz NVCVTEDBEZHMDN-SNVBAGLBSA-N 2 2 168.284 1.104 10 30 ADEELP C=CCC[N@@H+]1CC[NH2+]C[C@@H](C)C1 307597596 572544251 /nfs/dbraw/zinc/54/42/51/572544251.db2.gz NVCVTEDBEZHMDN-SNVBAGLBSA-N 2 2 168.284 1.104 10 30 ADEELP C[C@H]([NH3+])C[N@H+](C)CC#CC(C)(C)C 306263342 572570790 /nfs/dbraw/zinc/57/07/90/572570790.db2.gz YOTYSWNCNRUKEJ-JTQLQIEISA-N 2 2 182.311 1.315 10 30 ADEELP C[C@H]([NH3+])C[N@@H+](C)CC#CC(C)(C)C 306263342 572570794 /nfs/dbraw/zinc/57/07/94/572570794.db2.gz YOTYSWNCNRUKEJ-JTQLQIEISA-N 2 2 182.311 1.315 10 30 ADEELP CC(C)(C)/C=[NH+]\[C@@H]1C[C@H]1[NH3+] 307830452 572571215 /nfs/dbraw/zinc/57/12/15/572571215.db2.gz PRHPOQJUSXXIIK-FZWIBABESA-N 2 2 140.230 1.203 10 30 ADEELP CC(C)(C)/C=[NH+]\[C@@H]1C[C@@H]1[NH3+] 307830453 572571698 /nfs/dbraw/zinc/57/16/98/572571698.db2.gz PRHPOQJUSXXIIK-VEAJPMQASA-N 2 2 140.230 1.203 10 30 ADEELP C=C(CC)C[NH2+][C@@]1(C)CC[NH2+]C1 230742892 572572538 /nfs/dbraw/zinc/57/25/38/572572538.db2.gz IUGYEVSXKGRFKR-JTQLQIEISA-N 2 2 168.284 1.294 10 30 ADEELP C[C@H]1[C@H]([NH3+])CC[N@@H+]1CC#CC(C)(C)C 306267301 572573462 /nfs/dbraw/zinc/57/34/62/572573462.db2.gz HAPRDELBFGXFBL-WDEREUQCSA-N 2 2 194.322 1.457 10 30 ADEELP C[C@H]1[C@H]([NH3+])CC[N@H+]1CC#CC(C)(C)C 306267301 572573467 /nfs/dbraw/zinc/57/34/67/572573467.db2.gz HAPRDELBFGXFBL-WDEREUQCSA-N 2 2 194.322 1.457 10 30 ADEELP C=C(CC)C[NH2+][C@]1(C)CC[NH2+]C1 230742894 572574499 /nfs/dbraw/zinc/57/44/99/572574499.db2.gz IUGYEVSXKGRFKR-SNVBAGLBSA-N 2 2 168.284 1.294 10 30 ADEELP C[C@@H]1[C@H]([NH3+])CC[N@@H+]1CC#CC(C)(C)C 306267267 572576438 /nfs/dbraw/zinc/57/64/38/572576438.db2.gz HAPRDELBFGXFBL-GHMZBOCLSA-N 2 2 194.322 1.457 10 30 ADEELP C[C@@H]1[C@H]([NH3+])CC[N@H+]1CC#CC(C)(C)C 306267267 572576444 /nfs/dbraw/zinc/57/64/44/572576444.db2.gz HAPRDELBFGXFBL-GHMZBOCLSA-N 2 2 194.322 1.457 10 30 ADEELP C[C@H]1[C@@H]([NH3+])CC[N@@H+]1CC#CC(C)(C)C 306267289 572578931 /nfs/dbraw/zinc/57/89/31/572578931.db2.gz HAPRDELBFGXFBL-QWRGUYRKSA-N 2 2 194.322 1.457 10 30 ADEELP C[C@H]1[C@@H]([NH3+])CC[N@H+]1CC#CC(C)(C)C 306267289 572578935 /nfs/dbraw/zinc/57/89/35/572578935.db2.gz HAPRDELBFGXFBL-QWRGUYRKSA-N 2 2 194.322 1.457 10 30 ADEELP CC#CC[NH2+]C1(C[NH3+])CC(C)(C)C1 307548728 572581836 /nfs/dbraw/zinc/58/18/36/572581836.db2.gz OOHDHAJAMTXVFV-UHFFFAOYSA-N 2 2 180.295 1.117 10 30 ADEELP C#C[C@@H](C)[NH2+][C@H](C[NH3+])c1ccccc1 166571354 572589607 /nfs/dbraw/zinc/58/96/07/572589607.db2.gz HTUSBDVFOMGFSF-ZYHUDNBSSA-N 2 2 188.274 1.298 10 30 ADEELP C#C[C@H](C)[NH2+][C@@H](C[NH3+])c1ccccc1 166571021 572592079 /nfs/dbraw/zinc/59/20/79/572592079.db2.gz HTUSBDVFOMGFSF-JQWIXIFHSA-N 2 2 188.274 1.298 10 30 ADEELP C#C[C@H](C)[NH2+][C@H](C[NH3+])c1ccccc1 166571232 572592127 /nfs/dbraw/zinc/59/21/27/572592127.db2.gz HTUSBDVFOMGFSF-CMPLNLGQSA-N 2 2 188.274 1.298 10 30 ADEELP C#C[C@@H](C)[NH2+][C@@H](C[NH3+])c1ccccc1 166571116 572592488 /nfs/dbraw/zinc/59/24/88/572592488.db2.gz HTUSBDVFOMGFSF-PWSUYJOCSA-N 2 2 188.274 1.298 10 30 ADEELP C=C(Cl)C[NH2+]CC(C)(C)[NH3+] 306204833 572595184 /nfs/dbraw/zinc/59/51/84/572595184.db2.gz WYDFDTJTVWSNAH-UHFFFAOYSA-N 2 2 162.664 1.066 10 30 ADEELP C=CCC[N@H+]1CC[NH2+]C[C@H](C)C1 307597595 572598446 /nfs/dbraw/zinc/59/84/46/572598446.db2.gz NVCVTEDBEZHMDN-JTQLQIEISA-N 2 2 168.284 1.104 10 30 ADEELP C=CCC[N@@H+]1CC[NH2+]C[C@H](C)C1 307597595 572598449 /nfs/dbraw/zinc/59/84/49/572598449.db2.gz NVCVTEDBEZHMDN-JTQLQIEISA-N 2 2 168.284 1.104 10 30 ADEELP CC#CC[NH2+]C1CC[NH+](C2CC2)CC1 306344794 572601833 /nfs/dbraw/zinc/60/18/33/572601833.db2.gz OOMYQJKJWIGHJL-UHFFFAOYSA-N 2 2 192.306 1.226 10 30 ADEELP Cc1[nH+]cc(C#C[C@@H]([NH3+])C(C)C)n1C 306352278 572607718 /nfs/dbraw/zinc/60/77/18/572607718.db2.gz ZIBDIVUJVYQGNT-LLVKDONJSA-N 2 2 191.278 1.063 10 30 ADEELP CCC[C@H]([NH3+])C#Cc1c[nH+]c(C)n1C 306394088 572607820 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/nfs/dbraw/zinc/26/47/53/573264753.db2.gz LDAGEKOHEHDSDI-JTQLQIEISA-N 2 2 195.310 1.125 10 30 ADEELP C=CC[C@@H](C)[C@H](C[NH+](C)C)[NH2+]C 715747925 573265836 /nfs/dbraw/zinc/26/58/36/573265836.db2.gz IEOTYCXQJAOOQD-ZJUUUORDSA-N 2 2 170.300 1.348 10 30 ADEELP C=CC[C@H](C)[C@@H](C[NH+](C)C)[NH2+]C 715747915 573266325 /nfs/dbraw/zinc/26/63/25/573266325.db2.gz IEOTYCXQJAOOQD-VHSXEESVSA-N 2 2 170.300 1.348 10 30 ADEELP CC(C)C[C@@H]1C[C@H]([NH3+])[C@@H](C#N)C[N@H+]1C 259605624 573275194 /nfs/dbraw/zinc/27/51/94/573275194.db2.gz GIPFFUBXNMCNAR-AXFHLTTASA-N 2 2 195.310 1.204 10 30 ADEELP CC(C)C[C@@H]1C[C@@H]([NH3+])[C@@H](C#N)C[N@H+]1C 259605632 573275305 /nfs/dbraw/zinc/27/53/05/573275305.db2.gz GIPFFUBXNMCNAR-HBNTYKKESA-N 2 2 195.310 1.204 10 30 ADEELP C=CC[C@H](C)[C@@H](C[NH+](C)C)[NH2+]CC 715755333 573275321 /nfs/dbraw/zinc/27/53/21/573275321.db2.gz IKYPAZABKZOCCE-WDEREUQCSA-N 2 2 184.327 1.738 10 30 ADEELP C=CC[C@@H](C)[C@H](C[NH+](C)C)[NH2+]CC 715755331 573277208 /nfs/dbraw/zinc/27/72/08/573277208.db2.gz IKYPAZABKZOCCE-MNOVXSKESA-N 2 2 184.327 1.738 10 30 ADEELP C=CC[C@@H](C)[C@@H](C[NH+](C)C)[NH2+]CC 715755330 573276998 /nfs/dbraw/zinc/27/69/98/573276998.db2.gz IKYPAZABKZOCCE-GHMZBOCLSA-N 2 2 184.327 1.738 10 30 ADEELP CC(C)C[C@@H]1C[C@H]([NH3+])[C@H](C#N)C[N@H+]1C 259605637 573278376 /nfs/dbraw/zinc/27/83/76/573278376.db2.gz GIPFFUBXNMCNAR-MXWKQRLJSA-N 2 2 195.310 1.204 10 30 ADEELP CC(C)C[C@@H]1C[C@@H]([NH3+])[C@H](C#N)C[N@H+]1C 259605628 573279709 /nfs/dbraw/zinc/27/97/09/573279709.db2.gz GIPFFUBXNMCNAR-GMTAPVOTSA-N 2 2 195.310 1.204 10 30 ADEELP C=CC[C@H](C)[C@H](C[NH+](C)C)[NH2+]CC 715755332 573279898 /nfs/dbraw/zinc/27/98/98/573279898.db2.gz IKYPAZABKZOCCE-QWRGUYRKSA-N 2 2 184.327 1.738 10 30 ADEELP C=CCO[C@H](C)C[NH2+]Cc1c[nH+]c[nH]1 308539482 573282589 /nfs/dbraw/zinc/28/25/89/573282589.db2.gz MDSYNJQWMKCOKZ-SECBINFHSA-N 2 2 195.266 1.090 10 30 ADEELP CC[C@H](C#N)C[NH2+]C[C@H]1CC[N@H+](C)C1 259067546 573284092 /nfs/dbraw/zinc/28/40/92/573284092.db2.gz UEDQXQGSPDRJDN-GHMZBOCLSA-N 2 2 195.310 1.077 10 30 ADEELP CC[C@H](C#N)C[NH2+]C[C@H]1CC[N@@H+](C)C1 259067546 573284096 /nfs/dbraw/zinc/28/40/96/573284096.db2.gz UEDQXQGSPDRJDN-GHMZBOCLSA-N 2 2 195.310 1.077 10 30 ADEELP C=CC[N@@H+](C)[C@@H](C)C[NH2+]CCC 132292428 573289145 /nfs/dbraw/zinc/28/91/45/573289145.db2.gz LKMDADQOWRWQRK-JTQLQIEISA-N 2 2 170.300 1.492 10 30 ADEELP C=CC[N@H+](C)[C@@H](C)C[NH2+]CCC 132292428 573289149 /nfs/dbraw/zinc/28/91/49/573289149.db2.gz LKMDADQOWRWQRK-JTQLQIEISA-N 2 2 170.300 1.492 10 30 ADEELP C[C@@H]1C[C@@H]([NH3+])CC[N@@H+]1CC(C)(C)C#N 405099226 573289192 /nfs/dbraw/zinc/28/91/92/573289192.db2.gz CKNBLOCVMAWXDL-ZJUUUORDSA-N 2 2 195.310 1.348 10 30 ADEELP C[C@@H]1C[C@@H]([NH3+])CC[N@H+]1CC(C)(C)C#N 405099226 573289198 /nfs/dbraw/zinc/28/91/98/573289198.db2.gz CKNBLOCVMAWXDL-ZJUUUORDSA-N 2 2 195.310 1.348 10 30 ADEELP C=CCOCC[NH2+]Cc1c[nH+]c(C)[nH]1 308547553 573301004 /nfs/dbraw/zinc/30/10/04/573301004.db2.gz OOGZTXPHVMTAEW-UHFFFAOYSA-N 2 2 195.266 1.010 10 30 ADEELP C=CC[NH2+]CC[NH2+][C@@H]1[C@H]2CCCC[C@H]21 308548381 573301910 /nfs/dbraw/zinc/30/19/10/573301910.db2.gz WHYXQZMBUADFRE-GDNZZTSVSA-N 2 2 194.322 1.540 10 30 ADEELP C#CC[NH+]1CCC([NH2+]CCCF)CC1 308543022 573305770 /nfs/dbraw/zinc/30/57/70/573305770.db2.gz NCXMPPNWMPBXJN-UHFFFAOYSA-N 2 2 198.285 1.033 10 30 ADEELP C=C(CC)C[NH2+][C@H]1CCC[NH2+]C1 313500685 573354740 /nfs/dbraw/zinc/35/47/40/573354740.db2.gz JTVQUNSMGWDTGA-JTQLQIEISA-N 2 2 168.284 1.294 10 30 ADEELP C=CCCC[NH2+]CCCn1cc[nH+]c1 308561005 573358682 /nfs/dbraw/zinc/35/86/82/573358682.db2.gz WCLMTMOCLQTXHK-UHFFFAOYSA-N 2 2 193.294 1.829 10 30 ADEELP CC[N@H+](CCC(C)(C)[NH3+])C[C@@H](C)C#N 308563782 573365257 /nfs/dbraw/zinc/36/52/57/573365257.db2.gz YVSSYAXUZBBDRR-JTQLQIEISA-N 2 2 197.326 1.595 10 30 ADEELP CC[N@@H+](CCC(C)(C)[NH3+])C[C@@H](C)C#N 308563782 573365262 /nfs/dbraw/zinc/36/52/62/573365262.db2.gz YVSSYAXUZBBDRR-JTQLQIEISA-N 2 2 197.326 1.595 10 30 ADEELP C=CCCC[C@@H]([NH3+])c1c[nH+]cn1C 126140443 573375163 /nfs/dbraw/zinc/37/51/63/573375163.db2.gz XUDNXAKMGTZCPC-SECBINFHSA-N 2 2 179.267 1.776 10 30 ADEELP C=CC[C@H](C)[C@H]([NH3+])CCn1cc[nH+]c1 715792565 573389721 /nfs/dbraw/zinc/38/97/21/573389721.db2.gz CHUNAYWHIBQYMQ-WDEREUQCSA-N 2 2 193.294 1.813 10 30 ADEELP C[C@H]1CCCC/C1=[NH+]\C[C@@H](C)[NH3+] 197330295 573389987 /nfs/dbraw/zinc/38/99/87/573389987.db2.gz MDERRLAGLCFLBM-SVVCOPCHSA-N 2 2 168.284 1.985 10 30 ADEELP C[C@H]1C[N@H+](CCC(C)(C)C#N)C[C@@H]1[NH3+] 235581486 573391445 /nfs/dbraw/zinc/39/14/45/573391445.db2.gz BCJIEYIKRPCESQ-UWVGGRQHSA-N 2 2 195.310 1.205 10 30 ADEELP C[C@H]1C[N@@H+](CCC(C)(C)C#N)C[C@@H]1[NH3+] 235581486 573391450 /nfs/dbraw/zinc/39/14/50/573391450.db2.gz BCJIEYIKRPCESQ-UWVGGRQHSA-N 2 2 195.310 1.205 10 30 ADEELP C[NH+](C)CC1([NH2+]CCCC#N)CCC1 308569541 573395125 /nfs/dbraw/zinc/39/51/25/573395125.db2.gz BNLBGSLJBALKAC-UHFFFAOYSA-N 2 2 195.310 1.364 10 30 ADEELP C#CCCCC[NH2+][C@@H]1C[N@@H+](C)C[C@@H]1C 308579148 573415709 /nfs/dbraw/zinc/41/57/09/573415709.db2.gz ODVSBCMCGLDOED-NWDGAFQWSA-N 2 2 194.322 1.330 10 30 ADEELP C#CCCCC[NH2+][C@@H]1C[N@H+](C)C[C@@H]1C 308579148 573415715 /nfs/dbraw/zinc/41/57/15/573415715.db2.gz ODVSBCMCGLDOED-NWDGAFQWSA-N 2 2 194.322 1.330 10 30 ADEELP C#CCCCC[NH2+][C@H]1C[N@@H+](C)C[C@@H]1C 308579149 573417232 /nfs/dbraw/zinc/41/72/32/573417232.db2.gz ODVSBCMCGLDOED-RYUDHWBXSA-N 2 2 194.322 1.330 10 30 ADEELP C#CCCCC[NH2+][C@H]1C[N@H+](C)C[C@@H]1C 308579149 573417238 /nfs/dbraw/zinc/41/72/38/573417238.db2.gz ODVSBCMCGLDOED-RYUDHWBXSA-N 2 2 194.322 1.330 10 30 ADEELP C[C@H](C#N)[C@H](C)[NH2+][C@H](C)CC[NH+](C)C 308568368 573418547 /nfs/dbraw/zinc/41/85/47/573418547.db2.gz JBBUBLVKQDHPJX-MXWKQRLJSA-N 2 2 197.326 1.464 10 30 ADEELP C#CCCCC[NH2+][C@H]1C[N@@H+](C)C[C@H]1C 308579146 573418245 /nfs/dbraw/zinc/41/82/45/573418245.db2.gz ODVSBCMCGLDOED-NEPJUHHUSA-N 2 2 194.322 1.330 10 30 ADEELP C#CCCCC[NH2+][C@H]1C[N@H+](C)C[C@H]1C 308579146 573418249 /nfs/dbraw/zinc/41/82/49/573418249.db2.gz ODVSBCMCGLDOED-NEPJUHHUSA-N 2 2 194.322 1.330 10 30 ADEELP C[C@H](CC#N)[N@H+](C)[C@@H]1CCC[C@H]([NH3+])C1 86432823 573425707 /nfs/dbraw/zinc/42/57/07/573425707.db2.gz XVEAZYDDIYSBDN-OUAUKWLOSA-N 2 2 195.310 1.490 10 30 ADEELP C[C@H](CC#N)[N@@H+](C)[C@@H]1CCC[C@H]([NH3+])C1 86432823 573425714 /nfs/dbraw/zinc/42/57/14/573425714.db2.gz XVEAZYDDIYSBDN-OUAUKWLOSA-N 2 2 195.310 1.490 10 30 ADEELP C=CC[NH2+][C@H](C)Cn1cc[nH+]c1 50522160 573438279 /nfs/dbraw/zinc/43/82/79/573438279.db2.gz ODOJAEHQIXCMBD-SECBINFHSA-N 2 2 165.240 1.047 10 30 ADEELP C=CC[NH2+][C@H](CC(C)C)C[NH+](C)C 50522200 573439341 /nfs/dbraw/zinc/43/93/41/573439341.db2.gz YEYPFWQACOCPRA-LLVKDONJSA-N 2 2 184.327 1.738 10 30 ADEELP C=CC[NH2+][C@@H](C)Cn1cc[nH+]c1 50522158 573439943 /nfs/dbraw/zinc/43/99/43/573439943.db2.gz ODOJAEHQIXCMBD-VIFPVBQESA-N 2 2 165.240 1.047 10 30 ADEELP C=CC[NH2+][C@H](C)C[NH+]1CCCC1 50522133 573440150 /nfs/dbraw/zinc/44/01/50/573440150.db2.gz GLMIOEKUMRNJJR-SNVBAGLBSA-N 2 2 168.284 1.246 10 30 ADEELP C=CC[NH2+][C@H](C[NH+](C)C)C(C)C 50522150 573440961 /nfs/dbraw/zinc/44/09/61/573440961.db2.gz FVNDXMYZWVNBGA-SNVBAGLBSA-N 2 2 170.300 1.348 10 30 ADEELP C=CC[NH2+][C@@H](C[NH+](C)C)C(C)C 50522152 573441378 /nfs/dbraw/zinc/44/13/78/573441378.db2.gz FVNDXMYZWVNBGA-JTQLQIEISA-N 2 2 170.300 1.348 10 30 ADEELP CC[C@H](C#N)[C@@H]([NH3+])[C@H]1CCC[N@H+](C)C1 259471294 573484763 /nfs/dbraw/zinc/48/47/63/573484763.db2.gz PDIGATXYJJMRIN-OUAUKWLOSA-N 2 2 195.310 1.205 10 30 ADEELP CC[C@H](C#N)[C@@H]([NH3+])[C@H]1CCC[N@@H+](C)C1 259471294 573484768 /nfs/dbraw/zinc/48/47/68/573484768.db2.gz PDIGATXYJJMRIN-OUAUKWLOSA-N 2 2 195.310 1.205 10 30 ADEELP CC[C@H](C#N)[C@@H]([NH3+])[C@@H]1CCC[N@H+](C)C1 259471286 573487170 /nfs/dbraw/zinc/48/71/70/573487170.db2.gz PDIGATXYJJMRIN-GMTAPVOTSA-N 2 2 195.310 1.205 10 30 ADEELP CC[C@H](C#N)[C@@H]([NH3+])[C@@H]1CCC[N@@H+](C)C1 259471286 573487174 /nfs/dbraw/zinc/48/71/74/573487174.db2.gz PDIGATXYJJMRIN-GMTAPVOTSA-N 2 2 195.310 1.205 10 30 ADEELP C[C@H](C#N)C[NH2+][C@H]1CCC[N@H+](C)CC1 83418798 573488204 /nfs/dbraw/zinc/48/82/04/573488204.db2.gz PDXQPYMAYAWHGG-MNOVXSKESA-N 2 2 195.310 1.220 10 30 ADEELP C[C@H](C#N)C[NH2+][C@H]1CCC[N@@H+](C)CC1 83418798 573488209 /nfs/dbraw/zinc/48/82/09/573488209.db2.gz PDXQPYMAYAWHGG-MNOVXSKESA-N 2 2 195.310 1.220 10 30 ADEELP C[C@H](C#N)C[NH2+][C@@H]1CCC[N@H+](C)CC1 83418789 573489776 /nfs/dbraw/zinc/48/97/76/573489776.db2.gz PDXQPYMAYAWHGG-GHMZBOCLSA-N 2 2 195.310 1.220 10 30 ADEELP C[C@H](C#N)C[NH2+][C@@H]1CCC[N@@H+](C)CC1 83418789 573489785 /nfs/dbraw/zinc/48/97/85/573489785.db2.gz PDXQPYMAYAWHGG-GHMZBOCLSA-N 2 2 195.310 1.220 10 30 ADEELP C[C@@H](C#N)C[NH2+][C@H]1CCC[N@H+](C)CC1 83418813 573491735 /nfs/dbraw/zinc/49/17/35/573491735.db2.gz PDXQPYMAYAWHGG-QWRGUYRKSA-N 2 2 195.310 1.220 10 30 ADEELP C[C@@H](C#N)C[NH2+][C@H]1CCC[N@@H+](C)CC1 83418813 573491741 /nfs/dbraw/zinc/49/17/41/573491741.db2.gz PDXQPYMAYAWHGG-QWRGUYRKSA-N 2 2 195.310 1.220 10 30 ADEELP C[C@@H](C#N)C[NH2+][C@@H]1CCC[N@H+](C)CC1 83418790 573492029 /nfs/dbraw/zinc/49/20/29/573492029.db2.gz PDXQPYMAYAWHGG-WDEREUQCSA-N 2 2 195.310 1.220 10 30 ADEELP C[C@@H](C#N)C[NH2+][C@@H]1CCC[N@@H+](C)CC1 83418790 573492034 /nfs/dbraw/zinc/49/20/34/573492034.db2.gz PDXQPYMAYAWHGG-WDEREUQCSA-N 2 2 195.310 1.220 10 30 ADEELP C=CC[N@@H+]1C[C@@H]([NH2+]C)CCC1(C)C 259478545 573496314 /nfs/dbraw/zinc/49/63/14/573496314.db2.gz RFFFWWBWLUOXLA-JTQLQIEISA-N 2 2 182.311 1.635 10 30 ADEELP C=CC[N@H+]1C[C@@H]([NH2+]C)CCC1(C)C 259478545 573496319 /nfs/dbraw/zinc/49/63/19/573496319.db2.gz RFFFWWBWLUOXLA-JTQLQIEISA-N 2 2 182.311 1.635 10 30 ADEELP C#CC[N@H+](CC1CC1)C[C@H]([NH3+])C(C)C 130255901 573498694 /nfs/dbraw/zinc/49/86/94/573498694.db2.gz UHDRQUPDADYDDD-LBPRGKRZSA-N 2 2 194.322 1.315 10 30 ADEELP C#CC[N@@H+](CC1CC1)C[C@H]([NH3+])C(C)C 130255901 573498701 /nfs/dbraw/zinc/49/87/01/573498701.db2.gz UHDRQUPDADYDDD-LBPRGKRZSA-N 2 2 194.322 1.315 10 30 ADEELP C#CCCC[NH2+][C@@H]1C[N@H+](CC)C[C@@H]1C 308609611 573502723 /nfs/dbraw/zinc/50/27/23/573502723.db2.gz QHUWDAXOTHTPRD-NWDGAFQWSA-N 2 2 194.322 1.330 10 30 ADEELP C#CCCC[NH2+][C@@H]1C[N@@H+](CC)C[C@@H]1C 308609611 573502726 /nfs/dbraw/zinc/50/27/26/573502726.db2.gz QHUWDAXOTHTPRD-NWDGAFQWSA-N 2 2 194.322 1.330 10 30 ADEELP C#CC[N@H+](CC1CC1)C[C@@H]([NH3+])C(C)C 130255709 573501350 /nfs/dbraw/zinc/50/13/50/573501350.db2.gz UHDRQUPDADYDDD-GFCCVEGCSA-N 2 2 194.322 1.315 10 30 ADEELP C#CC[N@@H+](CC1CC1)C[C@@H]([NH3+])C(C)C 130255709 573501356 /nfs/dbraw/zinc/50/13/56/573501356.db2.gz UHDRQUPDADYDDD-GFCCVEGCSA-N 2 2 194.322 1.315 10 30 ADEELP C#CC[N@H+](CC1CC1)C[C@H]1CCC[NH2+]1 130263354 573501885 /nfs/dbraw/zinc/50/18/85/573501885.db2.gz DPACLYLVONQCTM-GFCCVEGCSA-N 2 2 192.306 1.084 10 30 ADEELP C#CC[N@@H+](CC1CC1)C[C@H]1CCC[NH2+]1 130263354 573501891 /nfs/dbraw/zinc/50/18/91/573501891.db2.gz DPACLYLVONQCTM-GFCCVEGCSA-N 2 2 192.306 1.084 10 30 ADEELP C=CC[C@@H](C)[NH2+][C@@H]1CC[N@H+](C)C1 130276337 573504185 /nfs/dbraw/zinc/50/41/85/573504185.db2.gz YCSSVGMWBBRLSX-NXEZZACHSA-N 2 2 168.284 1.245 10 30 ADEELP C=CC[C@@H](C)[NH2+][C@@H]1CC[N@@H+](C)C1 130276337 573504188 /nfs/dbraw/zinc/50/41/88/573504188.db2.gz YCSSVGMWBBRLSX-NXEZZACHSA-N 2 2 168.284 1.245 10 30 ADEELP C#CCCC[NH2+][C@H]1C[N@H+](CC)C[C@H]1C 308609610 573504336 /nfs/dbraw/zinc/50/43/36/573504336.db2.gz QHUWDAXOTHTPRD-NEPJUHHUSA-N 2 2 194.322 1.330 10 30 ADEELP C#CCCC[NH2+][C@H]1C[N@@H+](CC)C[C@H]1C 308609610 573504341 /nfs/dbraw/zinc/50/43/41/573504341.db2.gz QHUWDAXOTHTPRD-NEPJUHHUSA-N 2 2 194.322 1.330 10 30 ADEELP C#CC[N@@H+](C)CC([NH3+])(CC)CC 130291376 573511067 /nfs/dbraw/zinc/51/10/67/573511067.db2.gz BTXMMIWQOWWGAN-UHFFFAOYSA-N 2 2 168.284 1.069 10 30 ADEELP C#CC[N@H+](C)CC([NH3+])(CC)CC 130291376 573511076 /nfs/dbraw/zinc/51/10/76/573511076.db2.gz BTXMMIWQOWWGAN-UHFFFAOYSA-N 2 2 168.284 1.069 10 30 ADEELP C#CC[N@@H+](CC)C[C@@H]([NH3+])CCC 130390885 573519927 /nfs/dbraw/zinc/51/99/27/573519927.db2.gz WDDFBPJLTNIVBZ-JTQLQIEISA-N 2 2 168.284 1.069 10 30 ADEELP C#CC[N@H+](CC)C[C@@H]([NH3+])CCC 130390885 573519933 /nfs/dbraw/zinc/51/99/33/573519933.db2.gz WDDFBPJLTNIVBZ-JTQLQIEISA-N 2 2 168.284 1.069 10 30 ADEELP C#CC[N@@H+](CC)CC(C)(C)[NH2+]CC 130392495 573520713 /nfs/dbraw/zinc/52/07/13/573520713.db2.gz UQZLTVNBIDENLV-UHFFFAOYSA-N 2 2 182.311 1.330 10 30 ADEELP C#CC[N@H+](CC)CC(C)(C)[NH2+]CC 130392495 573520716 /nfs/dbraw/zinc/52/07/16/573520716.db2.gz UQZLTVNBIDENLV-UHFFFAOYSA-N 2 2 182.311 1.330 10 30 ADEELP C#CC[N@@H+](CC)C[C@@H]([NH3+])CC(C)C 130397897 573524645 /nfs/dbraw/zinc/52/46/45/573524645.db2.gz ZWIOTZPFSZTRQI-NSHDSACASA-N 2 2 182.311 1.315 10 30 ADEELP C#CC[N@H+](CC)C[C@@H]([NH3+])CC(C)C 130397897 573524657 /nfs/dbraw/zinc/52/46/57/573524657.db2.gz ZWIOTZPFSZTRQI-NSHDSACASA-N 2 2 182.311 1.315 10 30 ADEELP C#CC[N@@H+](CC)C[C@H]([NH3+])CC(C)C 130397701 573525268 /nfs/dbraw/zinc/52/52/68/573525268.db2.gz ZWIOTZPFSZTRQI-LLVKDONJSA-N 2 2 182.311 1.315 10 30 ADEELP C#CC[N@H+](CC)C[C@H]([NH3+])CC(C)C 130397701 573525272 /nfs/dbraw/zinc/52/52/72/573525272.db2.gz ZWIOTZPFSZTRQI-LLVKDONJSA-N 2 2 182.311 1.315 10 30 ADEELP C#CC[N@@H+](CC)C[C@H]1CCCCC[NH2+]1 130400863 573530456 /nfs/dbraw/zinc/53/04/56/573530456.db2.gz HJMVUHYDSPILCM-GFCCVEGCSA-N 2 2 194.322 1.474 10 30 ADEELP C#CC[N@H+](CC)C[C@H]1CCCCC[NH2+]1 130400863 573530461 /nfs/dbraw/zinc/53/04/61/573530461.db2.gz HJMVUHYDSPILCM-GFCCVEGCSA-N 2 2 194.322 1.474 10 30 ADEELP C#CC[N@@H+](CC)C[C@H]1CCCC[NH2+]1 130406451 573534115 /nfs/dbraw/zinc/53/41/15/573534115.db2.gz PTJKVBFZACMANV-LLVKDONJSA-N 2 2 180.295 1.084 10 30 ADEELP C#CC[N@H+](CC)C[C@H]1CCCC[NH2+]1 130406451 573534123 /nfs/dbraw/zinc/53/41/23/573534123.db2.gz PTJKVBFZACMANV-LLVKDONJSA-N 2 2 180.295 1.084 10 30 ADEELP C[N@@H+]1CCC[C@H]([C@@H]([NH3+])C(C)(C)C#N)C1 259493162 573533822 /nfs/dbraw/zinc/53/38/22/573533822.db2.gz QLCOPACHDANLNH-VHSXEESVSA-N 2 2 195.310 1.205 10 30 ADEELP C[N@H+]1CCC[C@H]([C@@H]([NH3+])C(C)(C)C#N)C1 259493162 573533827 /nfs/dbraw/zinc/53/38/27/573533827.db2.gz QLCOPACHDANLNH-VHSXEESVSA-N 2 2 195.310 1.205 10 30 ADEELP C#CC[N@@H+](CC)C[C@](C)([NH3+])CC 130411834 573534530 /nfs/dbraw/zinc/53/45/30/573534530.db2.gz MOERKLJGTDLCGF-SNVBAGLBSA-N 2 2 168.284 1.069 10 30 ADEELP C#CC[N@H+](CC)C[C@](C)([NH3+])CC 130411834 573534535 /nfs/dbraw/zinc/53/45/35/573534535.db2.gz MOERKLJGTDLCGF-SNVBAGLBSA-N 2 2 168.284 1.069 10 30 ADEELP C[N@@H+]1CCC[C@@H]([C@@H]([NH3+])C(C)(C)C#N)C1 259493158 573534568 /nfs/dbraw/zinc/53/45/68/573534568.db2.gz QLCOPACHDANLNH-NXEZZACHSA-N 2 2 195.310 1.205 10 30 ADEELP C[N@H+]1CCC[C@@H]([C@@H]([NH3+])C(C)(C)C#N)C1 259493158 573534574 /nfs/dbraw/zinc/53/45/74/573534574.db2.gz QLCOPACHDANLNH-NXEZZACHSA-N 2 2 195.310 1.205 10 30 ADEELP C[N@@H+]1CCC[C@@H]([C@H]([NH3+])C(C)(C)C#N)C1 259493164 573538364 /nfs/dbraw/zinc/53/83/64/573538364.db2.gz QLCOPACHDANLNH-ZJUUUORDSA-N 2 2 195.310 1.205 10 30 ADEELP C[N@H+]1CCC[C@@H]([C@H]([NH3+])C(C)(C)C#N)C1 259493164 573538371 /nfs/dbraw/zinc/53/83/71/573538371.db2.gz QLCOPACHDANLNH-ZJUUUORDSA-N 2 2 195.310 1.205 10 30 ADEELP C[N@@H+]1CCC[C@H]([C@H]([NH3+])C(C)(C)C#N)C1 259493161 573538898 /nfs/dbraw/zinc/53/88/98/573538898.db2.gz QLCOPACHDANLNH-UWVGGRQHSA-N 2 2 195.310 1.205 10 30 ADEELP C[N@H+]1CCC[C@H]([C@H]([NH3+])C(C)(C)C#N)C1 259493161 573538903 /nfs/dbraw/zinc/53/89/03/573538903.db2.gz QLCOPACHDANLNH-UWVGGRQHSA-N 2 2 195.310 1.205 10 30 ADEELP CC[N@@H+](C)CC[NH2+][C@@H]1CC[C@H](C#N)C1 308629100 573551439 /nfs/dbraw/zinc/55/14/39/573551439.db2.gz YEQVALWEZWEPRW-WDEREUQCSA-N 2 2 195.310 1.220 10 30 ADEELP C#CC[N@@H+](CC)C[C@@](C)([NH3+])CCC 130357745 573550829 /nfs/dbraw/zinc/55/08/29/573550829.db2.gz IBVAKVOIHMBLJG-NSHDSACASA-N 2 2 182.311 1.459 10 30 ADEELP C#CC[N@H+](CC)C[C@@](C)([NH3+])CCC 130357745 573550834 /nfs/dbraw/zinc/55/08/34/573550834.db2.gz IBVAKVOIHMBLJG-NSHDSACASA-N 2 2 182.311 1.459 10 30 ADEELP CC[N@H+](C)CC[NH2+][C@@H]1CC[C@H](C#N)C1 308629100 573551432 /nfs/dbraw/zinc/55/14/32/573551432.db2.gz YEQVALWEZWEPRW-WDEREUQCSA-N 2 2 195.310 1.220 10 30 ADEELP CC[N@H+](C)CC[NH2+][C@H]1CC[C@H](C#N)C1 308629097 573551690 /nfs/dbraw/zinc/55/16/90/573551690.db2.gz YEQVALWEZWEPRW-QWRGUYRKSA-N 2 2 195.310 1.220 10 30 ADEELP CC[N@@H+](C)CC[NH2+][C@H]1CC[C@H](C#N)C1 308629097 573551696 /nfs/dbraw/zinc/55/16/96/573551696.db2.gz YEQVALWEZWEPRW-QWRGUYRKSA-N 2 2 195.310 1.220 10 30 ADEELP C#CC[N@@H+](CC)C[C@]1(C)CCC[NH2+]1 130373322 573557557 /nfs/dbraw/zinc/55/75/57/573557557.db2.gz ZMEMNLYIXYBZBO-NSHDSACASA-N 2 2 180.295 1.084 10 30 ADEELP C#CC[N@H+](CC)C[C@]1(C)CCC[NH2+]1 130373322 573557562 /nfs/dbraw/zinc/55/75/62/573557562.db2.gz ZMEMNLYIXYBZBO-NSHDSACASA-N 2 2 180.295 1.084 10 30 ADEELP C#CC[N@@H+](CC)C[C@@H]([NH3+])CCCC 130370329 573558799 /nfs/dbraw/zinc/55/87/99/573558799.db2.gz JUEWQGXLCVLWRG-NSHDSACASA-N 2 2 182.311 1.459 10 30 ADEELP C#CC[N@H+](CC)C[C@@H]([NH3+])CCCC 130370329 573558805 /nfs/dbraw/zinc/55/88/05/573558805.db2.gz JUEWQGXLCVLWRG-NSHDSACASA-N 2 2 182.311 1.459 10 30 ADEELP C#CC[N@@H+](CC)C[C@H]([NH3+])CCCC 130370540 573563589 /nfs/dbraw/zinc/56/35/89/573563589.db2.gz JUEWQGXLCVLWRG-LLVKDONJSA-N 2 2 182.311 1.459 10 30 ADEELP C#CC[N@H+](CC)C[C@H]([NH3+])CCCC 130370540 573563592 /nfs/dbraw/zinc/56/35/92/573563592.db2.gz JUEWQGXLCVLWRG-LLVKDONJSA-N 2 2 182.311 1.459 10 30 ADEELP C[NH+](C)CC[C@H]1[NH2+]CCCC[C@@H]1C#N 259512587 573563929 /nfs/dbraw/zinc/56/39/29/573563929.db2.gz AEZOXSAZYAQOHW-GHMZBOCLSA-N 2 2 195.310 1.220 10 30 ADEELP CC[N@@H+]1CC[C@H]([NH2+]CCC#N)[C@H](C)C1 308622957 573564110 /nfs/dbraw/zinc/56/41/10/573564110.db2.gz UUUKWNGSJKVFKH-MNOVXSKESA-N 2 2 195.310 1.220 10 30 ADEELP CC[N@H+]1CC[C@H]([NH2+]CCC#N)[C@H](C)C1 308622957 573564115 /nfs/dbraw/zinc/56/41/15/573564115.db2.gz UUUKWNGSJKVFKH-MNOVXSKESA-N 2 2 195.310 1.220 10 30 ADEELP CC[N@@H+]1CC[C@@H]([NH2+]CCC#N)[C@H](C)C1 308622956 573564135 /nfs/dbraw/zinc/56/41/35/573564135.db2.gz UUUKWNGSJKVFKH-GHMZBOCLSA-N 2 2 195.310 1.220 10 30 ADEELP CC[N@H+]1CC[C@@H]([NH2+]CCC#N)[C@H](C)C1 308622956 573564139 /nfs/dbraw/zinc/56/41/39/573564139.db2.gz UUUKWNGSJKVFKH-GHMZBOCLSA-N 2 2 195.310 1.220 10 30 ADEELP CC[N@@H+]1CC[C@H]([NH2+]CCC#N)[C@@H](C)C1 308622958 573564670 /nfs/dbraw/zinc/56/46/70/573564670.db2.gz UUUKWNGSJKVFKH-QWRGUYRKSA-N 2 2 195.310 1.220 10 30 ADEELP CC[N@H+]1CC[C@H]([NH2+]CCC#N)[C@@H](C)C1 308622958 573564677 /nfs/dbraw/zinc/56/46/77/573564677.db2.gz UUUKWNGSJKVFKH-QWRGUYRKSA-N 2 2 195.310 1.220 10 30 ADEELP CC[N@@H+]1CC[C@@H]([NH2+]CCC#N)[C@@H](C)C1 308622959 573565106 /nfs/dbraw/zinc/56/51/06/573565106.db2.gz UUUKWNGSJKVFKH-WDEREUQCSA-N 2 2 195.310 1.220 10 30 ADEELP CC[N@H+]1CC[C@@H]([NH2+]CCC#N)[C@@H](C)C1 308622959 573565113 /nfs/dbraw/zinc/56/51/13/573565113.db2.gz UUUKWNGSJKVFKH-WDEREUQCSA-N 2 2 195.310 1.220 10 30 ADEELP C#CC[N@@H+](CC)C[C@](C)([NH3+])C1CC1 130380150 573566805 /nfs/dbraw/zinc/56/68/05/573566805.db2.gz MZOBTBHVEKWYDT-NSHDSACASA-N 2 2 180.295 1.069 10 30 ADEELP C#CC[N@H+](CC)C[C@](C)([NH3+])C1CC1 130380150 573566813 /nfs/dbraw/zinc/56/68/13/573566813.db2.gz MZOBTBHVEKWYDT-NSHDSACASA-N 2 2 180.295 1.069 10 30 ADEELP C#CC[N@@H+](CC)CC1([NH2+]C)CCCC1 308634319 573571532 /nfs/dbraw/zinc/57/15/32/573571532.db2.gz AKXGYHIRMHBSMJ-UHFFFAOYSA-N 2 2 194.322 1.474 10 30 ADEELP C#CC[N@H+](CC)CC1([NH2+]C)CCCC1 308634319 573571536 /nfs/dbraw/zinc/57/15/36/573571536.db2.gz AKXGYHIRMHBSMJ-UHFFFAOYSA-N 2 2 194.322 1.474 10 30 ADEELP CC(C)(C#N)CC[N@@H+]1CCC[NH2+]CC1 83636704 573574730 /nfs/dbraw/zinc/57/47/30/573574730.db2.gz NVDAENDTMAMBCZ-UHFFFAOYSA-N 2 2 195.310 1.222 10 30 ADEELP CC(C)(C#N)CC[N@H+]1CCC[NH2+]CC1 83636704 573574736 /nfs/dbraw/zinc/57/47/36/573574736.db2.gz NVDAENDTMAMBCZ-UHFFFAOYSA-N 2 2 195.310 1.222 10 30 ADEELP C#CC[N@H+](CCC)CC[NH2+]CC1CC1 130440980 573578555 /nfs/dbraw/zinc/57/85/55/573578555.db2.gz ASBWPQSLCXTFQB-UHFFFAOYSA-N 2 2 194.322 1.331 10 30 ADEELP C#CC[N@@H+](CCC)CC[NH2+]CC1CC1 130440980 573578561 /nfs/dbraw/zinc/57/85/61/573578561.db2.gz ASBWPQSLCXTFQB-UHFFFAOYSA-N 2 2 194.322 1.331 10 30 ADEELP C#CC[N@@H+](CCC)C[C@@H]([NH3+])CCCC 130432062 573578789 /nfs/dbraw/zinc/57/87/89/573578789.db2.gz MCPVFOLMOAYSHX-LBPRGKRZSA-N 2 2 196.338 1.849 10 30 ADEELP C#CC[N@H+](CCC)C[C@@H]([NH3+])CCCC 130432062 573578794 /nfs/dbraw/zinc/57/87/94/573578794.db2.gz MCPVFOLMOAYSHX-LBPRGKRZSA-N 2 2 196.338 1.849 10 30 ADEELP C#CC[N@@H+](CCC)C[C@H]([NH3+])CCCC 130432298 573579489 /nfs/dbraw/zinc/57/94/89/573579489.db2.gz MCPVFOLMOAYSHX-GFCCVEGCSA-N 2 2 196.338 1.849 10 30 ADEELP C#CC[N@H+](CCC)C[C@H]([NH3+])CCCC 130432298 573579490 /nfs/dbraw/zinc/57/94/90/573579490.db2.gz MCPVFOLMOAYSHX-GFCCVEGCSA-N 2 2 196.338 1.849 10 30 ADEELP CCC[N@H+](CC#N)CC1CC[NH2+]CC1 86703386 573579628 /nfs/dbraw/zinc/57/96/28/573579628.db2.gz ORSOOUBIFFMBBC-UHFFFAOYSA-N 2 2 195.310 1.222 10 30 ADEELP CCC[N@@H+](CC#N)CC1CC[NH2+]CC1 86703386 573579636 /nfs/dbraw/zinc/57/96/36/573579636.db2.gz ORSOOUBIFFMBBC-UHFFFAOYSA-N 2 2 195.310 1.222 10 30 ADEELP C#CC[N@@H+](CCC)C[C@H]([NH3+])[C@@H](C)CC 130438722 573580255 /nfs/dbraw/zinc/58/02/55/573580255.db2.gz FFYOQFOGAVMZTB-RYUDHWBXSA-N 2 2 196.338 1.705 10 30 ADEELP C#CC[N@H+](CCC)C[C@H]([NH3+])[C@@H](C)CC 130438722 573580259 /nfs/dbraw/zinc/58/02/59/573580259.db2.gz FFYOQFOGAVMZTB-RYUDHWBXSA-N 2 2 196.338 1.705 10 30 ADEELP C#CC[N@@H+](CCC)C[C@@]1(C)CCC[NH2+]1 130435344 573580680 /nfs/dbraw/zinc/58/06/80/573580680.db2.gz OJZGXMJHTLVAOL-GFCCVEGCSA-N 2 2 194.322 1.474 10 30 ADEELP C#CC[N@H+](CCC)C[C@@]1(C)CCC[NH2+]1 130435344 573580686 /nfs/dbraw/zinc/58/06/86/573580686.db2.gz OJZGXMJHTLVAOL-GFCCVEGCSA-N 2 2 194.322 1.474 10 30 ADEELP CC(C)(C#N)CC[N@@H+]1CCC[C@@H]([NH3+])C1 83639292 573580812 /nfs/dbraw/zinc/58/08/12/573580812.db2.gz OIXFRRJKIDWNLG-SNVBAGLBSA-N 2 2 195.310 1.349 10 30 ADEELP CC(C)(C#N)CC[N@H+]1CCC[C@@H]([NH3+])C1 83639292 573580818 /nfs/dbraw/zinc/58/08/18/573580818.db2.gz OIXFRRJKIDWNLG-SNVBAGLBSA-N 2 2 195.310 1.349 10 30 ADEELP 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/nfs/dbraw/zinc/96/09/05/573960905.db2.gz HDMHWZKLDXOBIA-JTQLQIEISA-N 2 2 192.266 1.077 10 30 ADEELP CC[NH2+][C@](C)(C#N)CCn1cc[nH+]c1 45183646 573961351 /nfs/dbraw/zinc/96/13/51/573961351.db2.gz LPJFIPPHBVTKRD-JTQLQIEISA-N 2 2 192.266 1.165 10 30 ADEELP C=C(CC)C[N@@H+](C)CC[NH2+]C 85060514 573964040 /nfs/dbraw/zinc/96/40/40/573964040.db2.gz KLRCJVYRFWWGAT-UHFFFAOYSA-N 2 2 156.273 1.104 10 30 ADEELP CC[NH2+][C@@](C)(C#N)CCn1cc[nH+]c1 45183648 573964494 /nfs/dbraw/zinc/96/44/94/573964494.db2.gz LPJFIPPHBVTKRD-SNVBAGLBSA-N 2 2 192.266 1.165 10 30 ADEELP CC[NH2+][C@](C)(C#N)CCC[NH+](C)C 45308259 573966481 /nfs/dbraw/zinc/96/64/81/573966481.db2.gz YKYFVIOSUYSGKG-JTQLQIEISA-N 2 2 183.299 1.220 10 30 ADEELP C[C@@]([NH3+])(C#N)CCCC[NH+]1CCCC1 45306664 573966965 /nfs/dbraw/zinc/96/69/65/573966965.db2.gz HZXURYNWHMUHIL-NSHDSACASA-N 2 2 195.310 1.493 10 30 ADEELP C[NH2+][C@@](C)(C#N)CCCC[NH+](C)C 45308287 573967115 /nfs/dbraw/zinc/96/71/15/573967115.db2.gz XDDJZYWWSHCIDU-SNVBAGLBSA-N 2 2 183.299 1.220 10 30 ADEELP C[NH2+]CCC[N@H+](CCC#N)C(C)C 42529980 573967199 /nfs/dbraw/zinc/96/71/99/573967199.db2.gz DBRSEPXFXDHQNY-UHFFFAOYSA-N 2 2 183.299 1.220 10 30 ADEELP C[NH2+]CCC[N@@H+](CCC#N)C(C)C 42529980 573967203 /nfs/dbraw/zinc/96/72/03/573967203.db2.gz DBRSEPXFXDHQNY-UHFFFAOYSA-N 2 2 183.299 1.220 10 30 ADEELP C[C@]([NH3+])(C#N)CCC[NH+]1CCCCC1 45307454 573968480 /nfs/dbraw/zinc/96/84/80/573968480.db2.gz XZGNBPDXWUUYME-LLVKDONJSA-N 2 2 195.310 1.493 10 30 ADEELP CC[NH2+][C@@](C)(C#N)CCC[N@H+](C)CC 45309028 573968676 /nfs/dbraw/zinc/96/86/76/573968676.db2.gz HIKTWZFMVDRBTF-LLVKDONJSA-N 2 2 197.326 1.610 10 30 ADEELP CC[NH2+][C@@](C)(C#N)CCC[N@@H+](C)CC 45309028 573968677 /nfs/dbraw/zinc/96/86/77/573968677.db2.gz HIKTWZFMVDRBTF-LLVKDONJSA-N 2 2 197.326 1.610 10 30 ADEELP C[C@]([NH3+])(C#N)CCCC[NH+]1CCCC1 45306662 573968729 /nfs/dbraw/zinc/96/87/29/573968729.db2.gz HZXURYNWHMUHIL-LLVKDONJSA-N 2 2 195.310 1.493 10 30 ADEELP C[NH2+][C@](C)(C#N)CCC[N@H+](C)C1CC1 45309128 573968804 /nfs/dbraw/zinc/96/88/04/573968804.db2.gz USOKYDLQWILTHA-NSHDSACASA-N 2 2 195.310 1.362 10 30 ADEELP C[NH2+][C@](C)(C#N)CCC[N@@H+](C)C1CC1 45309128 573968811 /nfs/dbraw/zinc/96/88/11/573968811.db2.gz USOKYDLQWILTHA-NSHDSACASA-N 2 2 195.310 1.362 10 30 ADEELP CCC[NH2+][C@](C)(C#N)CCC[NH+](C)C 45308264 573969003 /nfs/dbraw/zinc/96/90/03/573969003.db2.gz LTYCANGGYZZAIL-NSHDSACASA-N 2 2 197.326 1.610 10 30 ADEELP C[NH+](C)CCC[C@@](C)(C#N)[NH2+]C1CC1 45308279 573970273 /nfs/dbraw/zinc/97/02/73/573970273.db2.gz IJWPKTGPVUSROK-NSHDSACASA-N 2 2 195.310 1.362 10 30 ADEELP C[NH2+][C@](C)(C#N)CCC[N@H+](C)C(C)C 45307391 573970363 /nfs/dbraw/zinc/97/03/63/573970363.db2.gz NGXVTSDCMLHITF-NSHDSACASA-N 2 2 197.326 1.608 10 30 ADEELP C[NH2+][C@](C)(C#N)CCC[N@@H+](C)C(C)C 45307391 573970369 /nfs/dbraw/zinc/97/03/69/573970369.db2.gz NGXVTSDCMLHITF-NSHDSACASA-N 2 2 197.326 1.608 10 30 ADEELP CC[NH2+][C@](C)(C#N)CCC[N@H+](C)CC 45309025 573970768 /nfs/dbraw/zinc/97/07/68/573970768.db2.gz HIKTWZFMVDRBTF-NSHDSACASA-N 2 2 197.326 1.610 10 30 ADEELP CC[NH2+][C@](C)(C#N)CCC[N@@H+](C)CC 45309025 573970771 /nfs/dbraw/zinc/97/07/71/573970771.db2.gz HIKTWZFMVDRBTF-NSHDSACASA-N 2 2 197.326 1.610 10 30 ADEELP CC[NH2+][C@](C)(C#N)CCCC[NH+](C)C 45308293 573970809 /nfs/dbraw/zinc/97/08/09/573970809.db2.gz OGSIUCYLTKWOFU-NSHDSACASA-N 2 2 197.326 1.610 10 30 ADEELP C[NH+](C)CCC[C@](C)(C#N)[NH2+]C1CC1 45308276 573970867 /nfs/dbraw/zinc/97/08/67/573970867.db2.gz IJWPKTGPVUSROK-LLVKDONJSA-N 2 2 195.310 1.362 10 30 ADEELP CC[N@H+](C)CCCC[C@](C)(C#N)[NH2+]C 45309058 573970912 /nfs/dbraw/zinc/97/09/12/573970912.db2.gz CHQQAJNKFSXWHL-LLVKDONJSA-N 2 2 197.326 1.610 10 30 ADEELP CC[N@@H+](C)CCCC[C@](C)(C#N)[NH2+]C 45309058 573970915 /nfs/dbraw/zinc/97/09/15/573970915.db2.gz CHQQAJNKFSXWHL-LLVKDONJSA-N 2 2 197.326 1.610 10 30 ADEELP C[C@@]([NH3+])(C#N)CCC[NH+]1CCCC1 45306641 573971050 /nfs/dbraw/zinc/97/10/50/573971050.db2.gz XPDOBWPLRDVPBL-JTQLQIEISA-N 2 2 181.283 1.103 10 30 ADEELP CCC[N@H+](C)CCC[C@](C)(C#N)[NH2+]C 45308919 573971108 /nfs/dbraw/zinc/97/11/08/573971108.db2.gz PPQKQAPFXWKTCA-LLVKDONJSA-N 2 2 197.326 1.610 10 30 ADEELP CCC[N@@H+](C)CCC[C@](C)(C#N)[NH2+]C 45308919 573971112 /nfs/dbraw/zinc/97/11/12/573971112.db2.gz PPQKQAPFXWKTCA-LLVKDONJSA-N 2 2 197.326 1.610 10 30 ADEELP C[C@@]([NH3+])(C#N)CCC[NH+]1CCCCC1 45307456 573971217 /nfs/dbraw/zinc/97/12/17/573971217.db2.gz XZGNBPDXWUUYME-NSHDSACASA-N 2 2 195.310 1.493 10 30 ADEELP CC[NH+](CC)CCC[C@@](C)(C#N)[NH2+]C 45306782 573971345 /nfs/dbraw/zinc/97/13/45/573971345.db2.gz BUQBVWAHNJIVRA-NSHDSACASA-N 2 2 197.326 1.610 10 30 ADEELP CCC[N@H+](C)CCC[C@@](C)(C#N)[NH2+]C 45308916 573971380 /nfs/dbraw/zinc/97/13/80/573971380.db2.gz PPQKQAPFXWKTCA-NSHDSACASA-N 2 2 197.326 1.610 10 30 ADEELP CCC[N@@H+](C)CCC[C@@](C)(C#N)[NH2+]C 45308916 573971384 /nfs/dbraw/zinc/97/13/84/573971384.db2.gz PPQKQAPFXWKTCA-NSHDSACASA-N 2 2 197.326 1.610 10 30 ADEELP C[NH2+][C@@](C)(C#N)CCC[N@H+](C)C1CC1 45309126 573971466 /nfs/dbraw/zinc/97/14/66/573971466.db2.gz USOKYDLQWILTHA-LLVKDONJSA-N 2 2 195.310 1.362 10 30 ADEELP C[NH2+][C@@](C)(C#N)CCC[N@@H+](C)C1CC1 45309126 573971469 /nfs/dbraw/zinc/97/14/69/573971469.db2.gz USOKYDLQWILTHA-LLVKDONJSA-N 2 2 195.310 1.362 10 30 ADEELP CC[N@H+](C)CCCC[C@@](C)(C#N)[NH2+]C 45309055 573971590 /nfs/dbraw/zinc/97/15/90/573971590.db2.gz CHQQAJNKFSXWHL-NSHDSACASA-N 2 2 197.326 1.610 10 30 ADEELP CC[N@@H+](C)CCCC[C@@](C)(C#N)[NH2+]C 45309055 573971594 /nfs/dbraw/zinc/97/15/94/573971594.db2.gz CHQQAJNKFSXWHL-NSHDSACASA-N 2 2 197.326 1.610 10 30 ADEELP CC(C)[N@@H+](C)CCCC[NH2+][C@H](C)C#N 45699453 573996748 /nfs/dbraw/zinc/99/67/48/573996748.db2.gz IQTWGQWCFTWNIL-LLVKDONJSA-N 2 2 197.326 1.608 10 30 ADEELP CC(C)[N@H+](C)CCCC[NH2+][C@H](C)C#N 45699453 573996742 /nfs/dbraw/zinc/99/67/42/573996742.db2.gz IQTWGQWCFTWNIL-LLVKDONJSA-N 2 2 197.326 1.608 10 30 ADEELP CC[C@H](C#N)[NH2+]CCCC[NH+](C)C 45697239 573997117 /nfs/dbraw/zinc/99/71/17/573997117.db2.gz XRKUFQTZTDEUAE-SNVBAGLBSA-N 2 2 183.299 1.220 10 30 ADEELP CC(C)[N@H+](C)CCCC[NH2+][C@@H](C)C#N 45699450 573999557 /nfs/dbraw/zinc/99/95/57/573999557.db2.gz IQTWGQWCFTWNIL-NSHDSACASA-N 2 2 197.326 1.608 10 30 ADEELP CC(C)[N@@H+](C)CCCC[NH2+][C@@H](C)C#N 45699450 573999561 /nfs/dbraw/zinc/99/95/61/573999561.db2.gz IQTWGQWCFTWNIL-NSHDSACASA-N 2 2 197.326 1.608 10 30 ADEELP CC(C)[C@@H](C[NH+](C)C)[NH2+][C@H](C)CC#N 49205164 574025673 /nfs/dbraw/zinc/02/56/73/574025673.db2.gz LPJFULKZWYLFQY-GHMZBOCLSA-N 2 2 197.326 1.464 10 30 ADEELP CC(C)[C@@H](C[NH+](C)C)[NH2+]C[C@@H](C)C#N 49204796 574025686 /nfs/dbraw/zinc/02/56/86/574025686.db2.gz DWFNUAFALJZEQA-WDEREUQCSA-N 2 2 197.326 1.322 10 30 ADEELP CC(C)[C@@H](C[NH+](C)C)[NH2+][C@@H](C)CC#N 49205158 574025731 /nfs/dbraw/zinc/02/57/31/574025731.db2.gz LPJFULKZWYLFQY-WDEREUQCSA-N 2 2 197.326 1.464 10 30 ADEELP C[C@H](CC#N)[NH2+][C@H](C)Cn1cc[nH+]c1 49235360 574025860 /nfs/dbraw/zinc/02/58/60/574025860.db2.gz WSCPPYXXXAPITD-NXEZZACHSA-N 2 2 192.266 1.163 10 30 ADEELP C[C@H](C#N)C[NH2+][C@H](C)Cn1cc[nH+]c1 49235254 574025985 /nfs/dbraw/zinc/02/59/85/574025985.db2.gz HQWYQJKRKSAPQN-NXEZZACHSA-N 2 2 192.266 1.021 10 30 ADEELP CC(C)[C@H](C[NH+](C)C)[NH2+][C@H](C)CC#N 49205167 574026273 /nfs/dbraw/zinc/02/62/73/574026273.db2.gz LPJFULKZWYLFQY-MNOVXSKESA-N 2 2 197.326 1.464 10 30 ADEELP CC(C)[C@H](C[NH+](C)C)[NH2+]CCC#N 49205597 574026608 /nfs/dbraw/zinc/02/66/08/574026608.db2.gz MUICDIRIKHUVIE-JTQLQIEISA-N 2 2 183.299 1.076 10 30 ADEELP CC(C)[C@H](C[NH+](C)C)[NH2+]CCCC#N 49205823 574026661 /nfs/dbraw/zinc/02/66/61/574026661.db2.gz QIVRDKMPFBUWPW-NSHDSACASA-N 2 2 197.326 1.466 10 30 ADEELP CC(C)[C@H](C[NH+](C)C)[NH2+]C[C@H](C)C#N 49204807 574026816 /nfs/dbraw/zinc/02/68/16/574026816.db2.gz DWFNUAFALJZEQA-MNOVXSKESA-N 2 2 197.326 1.322 10 30 ADEELP C[C@H](Cn1cc[nH+]c1)[NH2+]CCCC#N 49235576 574026944 /nfs/dbraw/zinc/02/69/44/574026944.db2.gz NMNVJHGQOVBAHP-SNVBAGLBSA-N 2 2 192.266 1.165 10 30 ADEELP CC(C)[C@@H](C[NH+](C)C)[NH2+]C[C@H](C)C#N 49204803 574027340 /nfs/dbraw/zinc/02/73/40/574027340.db2.gz DWFNUAFALJZEQA-GHMZBOCLSA-N 2 2 197.326 1.322 10 30 ADEELP CC(C)[C@@H](C[NH+](C)C)[NH2+]CCCC#N 49205820 574027358 /nfs/dbraw/zinc/02/73/58/574027358.db2.gz QIVRDKMPFBUWPW-LLVKDONJSA-N 2 2 197.326 1.466 10 30 ADEELP CC(C)[C@@H](C[NH+](C)C)[NH2+]CCC#N 49205594 574027374 /nfs/dbraw/zinc/02/73/74/574027374.db2.gz MUICDIRIKHUVIE-SNVBAGLBSA-N 2 2 183.299 1.076 10 30 ADEELP C=CC[N@H+]1CC[C@@H](c2[nH+]ccn2C)C1 677474970 486886825 /nfs/dbraw/zinc/88/68/25/486886825.db2.gz GGZJJASKQLZIPO-SNVBAGLBSA-N 2 2 191.278 1.395 10 30 ADEELP C=CC[N@@H+]1CC[C@@H](c2[nH+]ccn2C)C1 677474970 486886832 /nfs/dbraw/zinc/88/68/32/486886832.db2.gz GGZJJASKQLZIPO-SNVBAGLBSA-N 2 2 191.278 1.395 10 30 ADEELP C=CC[N@H+]1CC[C@H](c2[nH+]ccn2C)C1 677474968 486887310 /nfs/dbraw/zinc/88/73/10/486887310.db2.gz GGZJJASKQLZIPO-JTQLQIEISA-N 2 2 191.278 1.395 10 30 ADEELP C=CC[N@@H+]1CC[C@H](c2[nH+]ccn2C)C1 677474968 486887319 /nfs/dbraw/zinc/88/73/19/486887319.db2.gz GGZJJASKQLZIPO-JTQLQIEISA-N 2 2 191.278 1.395 10 30 ADEELP C=CC[N@H+](CCn1cc[nH+]c1)C1CC1 678537124 486940055 /nfs/dbraw/zinc/94/00/55/486940055.db2.gz HLOSUPMECHEZNG-UHFFFAOYSA-N 2 2 191.278 1.534 10 30 ADEELP C=CC[N@@H+](CCn1cc[nH+]c1)C1CC1 678537124 486940058 /nfs/dbraw/zinc/94/00/58/486940058.db2.gz HLOSUPMECHEZNG-UHFFFAOYSA-N 2 2 191.278 1.534 10 30 ADEELP CCO[NH+]=Cc1c[nH+]ccc1N(C)C 776184869 582503709 /nfs/dbraw/zinc/50/37/09/582503709.db2.gz ACAFLBNVXKOHEK-UHFFFAOYSA-N 2 2 193.250 1.518 10 30 ADEELP C#C[C@H](C)[NH2+]Cc1c(C)cc[nH+]c1N 894737758 582518181 /nfs/dbraw/zinc/51/81/81/582518181.db2.gz HEHIOYOIJUPLEZ-VIFPVBQESA-N 2 2 189.262 1.084 10 30 ADEELP C#C[C@@H](C)[NH2+]Cc1c(C)cc[nH+]c1N 894737757 582518192 /nfs/dbraw/zinc/51/81/92/582518192.db2.gz HEHIOYOIJUPLEZ-SECBINFHSA-N 2 2 189.262 1.084 10 30 ADEELP C=CC[C@@H](C)[N@@H+]1CCC[NH2+]CC1 123094054 582522351 /nfs/dbraw/zinc/52/23/51/582522351.db2.gz FVSDOBIWUXDIIY-SNVBAGLBSA-N 2 2 168.284 1.246 10 30 ADEELP C=CC[C@@H](C)[N@H+]1CCC[NH2+]CC1 123094054 582522354 /nfs/dbraw/zinc/52/23/54/582522354.db2.gz FVSDOBIWUXDIIY-SNVBAGLBSA-N 2 2 168.284 1.246 10 30 ADEELP C#CC(C)(C)[N@@H+](C)Cc1c[nH+]cn1C 794578572 582525191 /nfs/dbraw/zinc/52/51/91/582525191.db2.gz AAPZVEBKHXPZLR-UHFFFAOYSA-N 2 2 191.278 1.264 10 30 ADEELP C#CC(C)(C)[N@H+](C)Cc1c[nH+]cn1C 794578572 582525192 /nfs/dbraw/zinc/52/51/92/582525192.db2.gz AAPZVEBKHXPZLR-UHFFFAOYSA-N 2 2 191.278 1.264 10 30 ADEELP C=CC(C)(C)[NH2+]Cc1c[nH+]c[nH]1 898460184 582554753 /nfs/dbraw/zinc/55/47/53/582554753.db2.gz GIQOUKQJYOWOPH-UHFFFAOYSA-N 2 2 165.240 1.464 10 30 ADEELP C=CC(C)(C)[NH2+]Cc1c[nH+]c(C)n1C 898461046 582555917 /nfs/dbraw/zinc/55/59/17/582555917.db2.gz YQRQDWRIFBIQIJ-UHFFFAOYSA-N 2 2 193.294 1.783 10 30 ADEELP CC(=[NH+]OC1CCC1)c1c[nH]c(N)[nH+]1 901243762 582580905 /nfs/dbraw/zinc/58/09/05/582580905.db2.gz LVRRCVWHXXCVRG-UHFFFAOYSA-N 2 2 194.238 1.285 10 30 ADEELP CC(=[NH+]OCC1CC1)c1c[nH]c(N)[nH+]1 901244965 582581170 /nfs/dbraw/zinc/58/11/70/582581170.db2.gz AEFVWQPWSZLBCS-UHFFFAOYSA-N 2 2 194.238 1.143 10 30 ADEELP CC(=[NH+]OC(C)C)c1c[nH]c(N)[nH+]1 901250396 582581281 /nfs/dbraw/zinc/58/12/81/582581281.db2.gz SOZKAHBCYLGPDP-UHFFFAOYSA-N 2 2 182.227 1.141 10 30 ADEELP C=CC[NH2+][C@@H]1CC[NH2+]C12CCC2 903466444 582625390 /nfs/dbraw/zinc/62/53/90/582625390.db2.gz SVMSOUBHHXAHBY-SECBINFHSA-N 2 2 166.268 1.047 10 30 ADEELP C=CC[NH2+][C@H]1CC[NH2+]C12CCC2 903466445 582625795 /nfs/dbraw/zinc/62/57/95/582625795.db2.gz SVMSOUBHHXAHBY-VIFPVBQESA-N 2 2 166.268 1.047 10 30 ADEELP C=CC[N@H+]1CCC[C@H]2CC[C@]21C[NH3+] 903794872 582627305 /nfs/dbraw/zinc/62/73/05/582627305.db2.gz GKYFLDGDNGCQNS-QWRGUYRKSA-N 2 2 180.295 1.376 10 30 ADEELP C=CC[N@@H+]1CCC[C@H]2CC[C@]21C[NH3+] 903794872 582627308 /nfs/dbraw/zinc/62/73/08/582627308.db2.gz GKYFLDGDNGCQNS-QWRGUYRKSA-N 2 2 180.295 1.376 10 30 ADEELP C=CC[N@H+]1CCC[C@@H]2CC[C@]21C[NH3+] 903794871 582627313 /nfs/dbraw/zinc/62/73/13/582627313.db2.gz 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C#C[C@H](C)[N@@H+]1CCCC[C@H]1[C@@H](C)[NH3+] 229559969 344603897 /nfs/dbraw/zinc/60/38/97/344603897.db2.gz XBJAUJFJWDVNFT-AXFHLTTASA-N 2 2 180.295 1.210 10 30 ADEELP C#C[C@H](C)[N@@H+]1CCC[C@@H](C)[C@@H]1C[NH3+] 229560886 344603937 /nfs/dbraw/zinc/60/39/37/344603937.db2.gz SVURVZZYGFFDOU-VWYCJHECSA-N 2 2 180.295 1.067 10 30 ADEELP C#C[C@H](C)[N@H+]1CCC[C@@H](C)[C@@H]1C[NH3+] 229560886 344603939 /nfs/dbraw/zinc/60/39/39/344603939.db2.gz SVURVZZYGFFDOU-VWYCJHECSA-N 2 2 180.295 1.067 10 30 ADEELP C#C[C@H](C)[N@H+]1CCCC[C@@H]1[C@@H](C)[NH3+] 229559985 344603948 /nfs/dbraw/zinc/60/39/48/344603948.db2.gz XBJAUJFJWDVNFT-HBNTYKKESA-N 2 2 180.295 1.210 10 30 ADEELP C#C[C@H](C)[N@@H+]1CCCC[C@@H]1[C@@H](C)[NH3+] 229559985 344603950 /nfs/dbraw/zinc/60/39/50/344603950.db2.gz XBJAUJFJWDVNFT-HBNTYKKESA-N 2 2 180.295 1.210 10 30 ADEELP C#C[C@H](CC)[N@H+]1CC[C@@H](C)[C@@H]([NH3+])C1 229560684 344604018 /nfs/dbraw/zinc/60/40/18/344604018.db2.gz AYOJWOZSORMRHC-MXWKQRLJSA-N 2 2 180.295 1.067 10 30 ADEELP C#C[C@H](CC)[N@@H+]1C[C@@H](C)C[C@@H]([NH3+])C1 229563220 344604597 /nfs/dbraw/zinc/60/45/97/344604597.db2.gz XNAIKZWZNPYQFG-HBNTYKKESA-N 2 2 180.295 1.067 10 30 ADEELP C#C[C@H](CC)[N@H+]1C[C@@H](C)C[C@@H]([NH3+])C1 229563220 344604600 /nfs/dbraw/zinc/60/46/00/344604600.db2.gz XNAIKZWZNPYQFG-HBNTYKKESA-N 2 2 180.295 1.067 10 30 ADEELP C[C@H](C#N)C[NH2+][C@H]1CC[N@H+](C)C[C@@H]1C 229600225 344606905 /nfs/dbraw/zinc/60/69/05/344606905.db2.gz JBUXCEMMXWTDIL-VWYCJHECSA-N 2 2 195.310 1.076 10 30 ADEELP C[C@H](C#N)C[NH2+][C@H]1CC[N@@H+](C)C[C@@H]1C 229600225 344606907 /nfs/dbraw/zinc/60/69/07/344606907.db2.gz JBUXCEMMXWTDIL-VWYCJHECSA-N 2 2 195.310 1.076 10 30 ADEELP C[C@H](C#N)C[NH2+][C@@H]1CC[N@H+](C)C[C@@H]1C 229600205 344607276 /nfs/dbraw/zinc/60/72/76/344607276.db2.gz JBUXCEMMXWTDIL-OUAUKWLOSA-N 2 2 195.310 1.076 10 30 ADEELP C[C@H](C#N)C[NH2+][C@@H]1CC[N@@H+](C)C[C@@H]1C 229600205 344607277 /nfs/dbraw/zinc/60/72/77/344607277.db2.gz JBUXCEMMXWTDIL-OUAUKWLOSA-N 2 2 195.310 1.076 10 30 ADEELP C#CCCC[N@@H+]1CCC[NH2+][C@@H](C)C1 229842452 344618291 /nfs/dbraw/zinc/61/82/91/344618291.db2.gz ZGFZOHQDRSXODD-NSHDSACASA-N 2 2 180.295 1.084 10 30 ADEELP C#CCCC[N@H+]1CCC[NH2+][C@@H](C)C1 229842452 344618292 /nfs/dbraw/zinc/61/82/92/344618292.db2.gz ZGFZOHQDRSXODD-NSHDSACASA-N 2 2 180.295 1.084 10 30 ADEELP C#CCCC[N@@H+]1CCC[NH2+][C@H](C)C1 229842458 344618383 /nfs/dbraw/zinc/61/83/83/344618383.db2.gz ZGFZOHQDRSXODD-LLVKDONJSA-N 2 2 180.295 1.084 10 30 ADEELP C#CCCC[N@H+]1CCC[NH2+][C@H](C)C1 229842458 344618384 /nfs/dbraw/zinc/61/83/84/344618384.db2.gz ZGFZOHQDRSXODD-LLVKDONJSA-N 2 2 180.295 1.084 10 30 ADEELP C#C[C@@H](C)[N@H+]1CCCC[C@@H]1C[NH2+]C 232056228 344670535 /nfs/dbraw/zinc/67/05/35/344670535.db2.gz IICJMNNIDVHMCV-GHMZBOCLSA-N 2 2 180.295 1.082 10 30 ADEELP C#C[C@@H](C)[N@@H+]1CCCC[C@@H]1C[NH2+]C 232056228 344670537 /nfs/dbraw/zinc/67/05/37/344670537.db2.gz IICJMNNIDVHMCV-GHMZBOCLSA-N 2 2 180.295 1.082 10 30 ADEELP CC#CC[N@@H+]1CC[C@@H](CC)C[C@@H]1C[NH3+] 233926819 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/nfs/dbraw/zinc/74/07/12/344740712.db2.gz OSYPHOCDOZHBGU-OUAUKWLOSA-N 2 2 180.295 1.067 10 30 ADEELP C=CC[N@@H+]1CCC[NH+]2CCCC[C@H]2C1 250516202 344835116 /nfs/dbraw/zinc/83/51/16/344835116.db2.gz GVPFLUYTJQYRTE-LBPRGKRZSA-N 2 2 194.322 1.733 10 30 ADEELP C=CC[N@H+]1CCC[NH+]2CCCC[C@H]2C1 250516202 344835118 /nfs/dbraw/zinc/83/51/18/344835118.db2.gz GVPFLUYTJQYRTE-LBPRGKRZSA-N 2 2 194.322 1.733 10 30 ADEELP CC#CC[N@@H+]1CCCC[C@@H]1[C@H](C)[NH3+] 250510201 344835206 /nfs/dbraw/zinc/83/52/06/344835206.db2.gz APZYFEAYYNUKHZ-WDEREUQCSA-N 2 2 180.295 1.211 10 30 ADEELP CC#CC[N@H+]1CCCC[C@@H]1[C@H](C)[NH3+] 250510201 344835208 /nfs/dbraw/zinc/83/52/08/344835208.db2.gz APZYFEAYYNUKHZ-WDEREUQCSA-N 2 2 180.295 1.211 10 30 ADEELP CC#CC[N@@H+]1CCC[C@@H]1[C@H]1CCC[NH2+]1 250516140 344835241 /nfs/dbraw/zinc/83/52/41/344835241.db2.gz GUROQBKFHWNBDJ-VXGBXAGGSA-N 2 2 192.306 1.226 10 30 ADEELP CC#CC[N@H+]1CCC[C@@H]1[C@H]1CCC[NH2+]1 250516140 344835243 /nfs/dbraw/zinc/83/52/43/344835243.db2.gz GUROQBKFHWNBDJ-VXGBXAGGSA-N 2 2 192.306 1.226 10 30 ADEELP CC#CC[N@@H+]1CCC[C@H](C)[C@H]1C[NH3+] 250513400 344835260 /nfs/dbraw/zinc/83/52/60/344835260.db2.gz DNCKXVDDDOADTD-WDEREUQCSA-N 2 2 180.295 1.069 10 30 ADEELP CC#CC[N@H+]1CCC[C@H](C)[C@H]1C[NH3+] 250513400 344835262 /nfs/dbraw/zinc/83/52/62/344835262.db2.gz DNCKXVDDDOADTD-WDEREUQCSA-N 2 2 180.295 1.069 10 30 ADEELP CC#CC[N@@H+]1CCCC[C@H]1[C@H](C)[NH3+] 250510198 344835269 /nfs/dbraw/zinc/83/52/69/344835269.db2.gz APZYFEAYYNUKHZ-QWRGUYRKSA-N 2 2 180.295 1.211 10 30 ADEELP CC#CC[N@H+]1CCCC[C@H]1[C@H](C)[NH3+] 250510198 344835271 /nfs/dbraw/zinc/83/52/71/344835271.db2.gz APZYFEAYYNUKHZ-QWRGUYRKSA-N 2 2 180.295 1.211 10 30 ADEELP CC#CC[N@@H+]1CCC[C@@H](C)[C@H]1C[NH3+] 250513398 344835292 /nfs/dbraw/zinc/83/52/92/344835292.db2.gz DNCKXVDDDOADTD-GHMZBOCLSA-N 2 2 180.295 1.069 10 30 ADEELP CC#CC[N@H+]1CCC[C@@H](C)[C@H]1C[NH3+] 250513398 344835293 /nfs/dbraw/zinc/83/52/93/344835293.db2.gz DNCKXVDDDOADTD-GHMZBOCLSA-N 2 2 180.295 1.069 10 30 ADEELP CC#CC[N@@H+]1CCC[C@H]1[C@H]1CCC[NH2+]1 250516130 344835350 /nfs/dbraw/zinc/83/53/50/344835350.db2.gz GUROQBKFHWNBDJ-NEPJUHHUSA-N 2 2 192.306 1.226 10 30 ADEELP CC#CC[N@H+]1CCC[C@H]1[C@H]1CCC[NH2+]1 250516130 344835351 /nfs/dbraw/zinc/83/53/51/344835351.db2.gz GUROQBKFHWNBDJ-NEPJUHHUSA-N 2 2 192.306 1.226 10 30 ADEELP CC#CC[N@@H+]1[C@@H](C)CCC[C@H]1C[NH3+] 250528236 344835708 /nfs/dbraw/zinc/83/57/08/344835708.db2.gz QVPXVLRKVVVASA-QWRGUYRKSA-N 2 2 180.295 1.211 10 30 ADEELP CC#CC[N@H+]1[C@@H](C)CCC[C@H]1C[NH3+] 250528236 344835711 /nfs/dbraw/zinc/83/57/11/344835711.db2.gz QVPXVLRKVVVASA-QWRGUYRKSA-N 2 2 180.295 1.211 10 30 ADEELP CC#CC[N@H+]1[C@H](C[NH3+])CCC[C@H]1C 250528233 344835936 /nfs/dbraw/zinc/83/59/36/344835936.db2.gz QVPXVLRKVVVASA-MNOVXSKESA-N 2 2 180.295 1.211 10 30 ADEELP CC#CC[N@@H+]1[C@H](C[NH3+])CCC[C@H]1C 250528233 344835938 /nfs/dbraw/zinc/83/59/38/344835938.db2.gz QVPXVLRKVVVASA-MNOVXSKESA-N 2 2 180.295 1.211 10 30 ADEELP C#CC[N@@H+]1CCC[NH+]2CCCC[C@H]2C1 250666268 344839436 /nfs/dbraw/zinc/83/94/36/344839436.db2.gz RYALLWZFUAAHEY-LBPRGKRZSA-N 2 2 192.306 1.180 10 30 ADEELP C#CC[N@H+]1CCC[NH+]2CCCC[C@H]2C1 250666268 344839438 /nfs/dbraw/zinc/83/94/38/344839438.db2.gz RYALLWZFUAAHEY-LBPRGKRZSA-N 2 2 192.306 1.180 10 30 ADEELP C#CC[NH+]1CCC[N@@H+]2CCCC[C@H]2C1 250666268 344839440 /nfs/dbraw/zinc/83/94/40/344839440.db2.gz RYALLWZFUAAHEY-LBPRGKRZSA-N 2 2 192.306 1.180 10 30 ADEELP C#CC[NH+]1CCC[N@H+]2CCCC[C@H]2C1 250666268 344839441 /nfs/dbraw/zinc/83/94/41/344839441.db2.gz RYALLWZFUAAHEY-LBPRGKRZSA-N 2 2 192.306 1.180 10 30 ADEELP C[C@H](C#N)C[N@H+]1CCC[C@H]([C@H](C)[NH3+])C1 251072990 344846194 /nfs/dbraw/zinc/84/61/94/344846194.db2.gz FVWCSYJBQRHHCJ-VWYCJHECSA-N 2 2 195.310 1.205 10 30 ADEELP C[C@H](C#N)C[N@@H+]1CCC[C@@H]([C@H](C)[NH3+])C1 251072986 344846228 /nfs/dbraw/zinc/84/62/28/344846228.db2.gz FVWCSYJBQRHHCJ-OUAUKWLOSA-N 2 2 195.310 1.205 10 30 ADEELP C[C@H](C#N)C[N@H+]1CCC[C@@H]([C@H](C)[NH3+])C1 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ADEELP C=C1C[NH+](C[C@]2(C)CCC[NH2+]C2)C1 575503649 352424054 /nfs/dbraw/zinc/42/40/54/352424054.db2.gz XGKZIPPWBLXJDU-LLVKDONJSA-N 2 2 180.295 1.248 10 30 ADEELP C=C1C[NH+](C[C@@H]2C[NH2+]CC[C@@H]2C)C1 575504098 352425112 /nfs/dbraw/zinc/42/51/12/352425112.db2.gz DJSNMIPAMPQTFR-QWRGUYRKSA-N 2 2 180.295 1.104 10 30 ADEELP C=C1C[NH+](C[C@@H]2C[NH2+]CC[C@H]2C)C1 575504097 352425329 /nfs/dbraw/zinc/42/53/29/352425329.db2.gz DJSNMIPAMPQTFR-MNOVXSKESA-N 2 2 180.295 1.104 10 30 ADEELP C=C1C[NH+](C[C@H]2C[NH2+]CC[C@@H]2C)C1 575504099 352425522 /nfs/dbraw/zinc/42/55/22/352425522.db2.gz DJSNMIPAMPQTFR-WDEREUQCSA-N 2 2 180.295 1.104 10 30 ADEELP C=C1C[NH+](C[C@H]2C[NH2+]CC[C@H]2C)C1 575504095 352425589 /nfs/dbraw/zinc/42/55/89/352425589.db2.gz DJSNMIPAMPQTFR-GHMZBOCLSA-N 2 2 180.295 1.104 10 30 ADEELP C=C1C[NH+](C[C@@H]2CCC[NH2+][C@@H]2C)C1 575504120 352425808 /nfs/dbraw/zinc/42/58/08/352425808.db2.gz FUHIKOFCDUDOCG-MNOVXSKESA-N 2 2 180.295 1.246 10 30 ADEELP 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MCOVYVXNSIBVLH-NEPJUHHUSA-N 2 2 196.338 1.882 10 30 ADEELP