smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1noc(C)c1CCNC(=O)c1c[n-]nn1 ZINC000330401040 398213416 /nfs/dbraw/zinc/21/34/16/398213416.db2.gz KCINEIIBEBUBHK-UHFFFAOYSA-N -1 3 235.247 0.957 20 30 BCEDHM Cc1noc(C)c1CCNC(=O)c1cnn[n-]1 ZINC000330401040 398213418 /nfs/dbraw/zinc/21/34/18/398213418.db2.gz KCINEIIBEBUBHK-UHFFFAOYSA-N -1 3 235.247 0.957 20 30 BCEDHM Cc1noc(C)c1CCNC(=O)c1cn[n-]n1 ZINC000330401040 398213421 /nfs/dbraw/zinc/21/34/21/398213421.db2.gz KCINEIIBEBUBHK-UHFFFAOYSA-N -1 3 235.247 0.957 20 30 BCEDHM C[C@H](C#N)C[N-]S(=O)(=O)c1ccco1 ZINC000188733407 346836131 /nfs/dbraw/zinc/83/61/31/346836131.db2.gz FMQCIGNGRMLILN-SSDOTTSWSA-N -1 3 214.246 0.718 20 30 BCEDHM COC(=O)c1cnc(SC[C@H](O)CC#N)[n-]1 ZINC000352152418 398315939 /nfs/dbraw/zinc/31/59/39/398315939.db2.gz DLKQHLNAOMTZTB-ZCFIWIBFSA-N -1 3 241.272 0.563 20 30 BCEDHM C=CCCS(=O)(=O)[N-]C1(C(=O)OC)CCC1 ZINC000119300357 398336140 /nfs/dbraw/zinc/33/61/40/398336140.db2.gz DATRFIDUOYMCCS-UHFFFAOYSA-N -1 3 247.316 0.578 20 30 BCEDHM CC(C)[C@@](C)(O)C[N-]S(=O)(=O)[C@H](C)C#N ZINC000308942191 259340794 /nfs/dbraw/zinc/34/07/94/259340794.db2.gz VFZIYKOOKGRMSN-BDAKNGLRSA-N -1 3 234.321 0.225 20 30 BCEDHM N#Cc1cncc(S(=O)(=O)[N-]CCF)c1 ZINC000290141908 187240810 /nfs/dbraw/zinc/24/08/10/187240810.db2.gz MSQNPWPYIUXIJW-UHFFFAOYSA-N -1 3 229.236 0.201 20 30 BCEDHM CCOC(=O)C/N=C/c1ccc(O)c([O-])c1O ZINC000298785306 136291590 /nfs/dbraw/zinc/29/15/90/136291590.db2.gz PSQSUPJIZJGDEX-LFYBBSHMSA-N -1 3 239.227 0.785 20 30 BCEDHM Cc1cc(C(=O)N2CC(C)(C#N)C2)[n-]c(=O)n1 ZINC000280569389 136285873 /nfs/dbraw/zinc/28/58/73/136285873.db2.gz VXOJCBYYMKPKIH-UHFFFAOYSA-N -1 3 232.243 0.476 20 30 BCEDHM C[C@H](C#N)NC(=O)CNC(=O)c1cccc([O-])c1 ZINC000348884936 136308283 /nfs/dbraw/zinc/30/82/83/136308283.db2.gz IOYCJVPAYYDHPZ-MRVPVSSYSA-N -1 3 247.254 0.150 20 30 BCEDHM CN(C)C1(C(=O)N[O-])Cc2ccccc2C1 ZINC000671996922 488234822 /nfs/dbraw/zinc/23/48/22/488234822.db2.gz YYYOFEPXCPCBQC-UHFFFAOYSA-N -1 3 220.272 0.591 20 30 BCEDHM CC[C@@H](C#N)[N-]S(=O)(=O)C[C@H](OC)C(C)C ZINC000592383092 537819036 /nfs/dbraw/zinc/81/90/36/537819036.db2.gz GLOYXZDEGWAKIA-UWVGGRQHSA-N -1 3 248.348 0.879 20 30 BCEDHM Cc1ccccc1OCC(=O)N=C1[N-]C(=O)CN1 ZINC000050222871 344659537 /nfs/dbraw/zinc/65/95/37/344659537.db2.gz PPHBMPGQZCVTFY-UHFFFAOYSA-N -1 3 247.254 0.816 20 30 BCEDHM N#Cc1cccc(CCNC(=O)c2c[n-]nn2)c1 ZINC000340104693 344714103 /nfs/dbraw/zinc/71/41/03/344714103.db2.gz KKDKQLJMNJDPJH-UHFFFAOYSA-N -1 3 241.254 0.649 20 30 BCEDHM N#Cc1cccc(CCNC(=O)c2cnn[n-]2)c1 ZINC000340104693 344714104 /nfs/dbraw/zinc/71/41/04/344714104.db2.gz KKDKQLJMNJDPJH-UHFFFAOYSA-N -1 3 241.254 0.649 20 30 BCEDHM N#Cc1cccc(CCNC(=O)c2cn[n-]n2)c1 ZINC000340104693 344714105 /nfs/dbraw/zinc/71/41/05/344714105.db2.gz KKDKQLJMNJDPJH-UHFFFAOYSA-N -1 3 241.254 0.649 20 30 BCEDHM C=CCCS(=O)(=O)[N-]CC(=O)OC(C)(C)C ZINC000120647837 344896972 /nfs/dbraw/zinc/89/69/72/344896972.db2.gz UMYSRBIQVBRGTR-UHFFFAOYSA-N -1 3 249.332 0.824 20 30 BCEDHM N#C[C@@H](Sc1n[n-]c(CO)n1)C1CC1 ZINC000601081667 346022282 /nfs/dbraw/zinc/02/22/82/346022282.db2.gz RKTYPCKENVZRPP-ZCFIWIBFSA-N -1 3 210.262 0.691 20 30 BCEDHM C[C@@H]([N-]S(=O)(=O)CCCC#N)C(F)F ZINC000603422565 349948312 /nfs/dbraw/zinc/94/83/12/349948312.db2.gz FWCRJVIMNBAJMG-ZCFIWIBFSA-N -1 3 226.248 0.863 20 30 BCEDHM C=CCOCC(=O)N1Cc2nc(C)[n-]c(=O)c2C1 ZINC000636285403 346378954 /nfs/dbraw/zinc/37/89/54/346378954.db2.gz TWRKAHZLCGGSPB-UHFFFAOYSA-N -1 3 249.270 0.535 20 30 BCEDHM C[C@@H](CNC(=O)c1cc([O-])cc(C#N)c1)N(C)C ZINC000589168391 346671267 /nfs/dbraw/zinc/67/12/67/346671267.db2.gz AQKAKQDEYSEALX-VIFPVBQESA-N -1 3 247.298 0.944 20 30 BCEDHM N#CC1CN(C(=O)c2ccccc2[O-])C1 ZINC000590485793 347374656 /nfs/dbraw/zinc/37/46/56/347374656.db2.gz UPPNOJRUAQFIOL-UHFFFAOYSA-N -1 3 202.213 0.988 20 30 BCEDHM CCC(C#N)=C([O-])N=c1nc(C)[nH]n1C ZINC000593893877 347957552 /nfs/dbraw/zinc/95/75/52/347957552.db2.gz CURGQIDHYWOERM-SSDOTTSWSA-N -1 3 207.237 0.034 20 30 BCEDHM COc1nc(NC(=O)CCCCC#N)n[n-]1 ZINC000594335868 348035065 /nfs/dbraw/zinc/03/50/65/348035065.db2.gz VJBPSZBUBSFPQX-UHFFFAOYSA-N -1 3 223.236 0.836 20 30 BCEDHM COc1nnc(NC(=O)CCCCC#N)[n-]1 ZINC000594335868 348035067 /nfs/dbraw/zinc/03/50/67/348035067.db2.gz VJBPSZBUBSFPQX-UHFFFAOYSA-N -1 3 223.236 0.836 20 30 BCEDHM COc1n[n-]c(NC(=O)CCCCC#N)n1 ZINC000594335868 348035069 /nfs/dbraw/zinc/03/50/69/348035069.db2.gz VJBPSZBUBSFPQX-UHFFFAOYSA-N -1 3 223.236 0.836 20 30 BCEDHM CN(CC#N)C(=O)/C=C\c1cncc([O-])c1 ZINC000492367659 490122533 /nfs/dbraw/zinc/12/25/33/490122533.db2.gz YJGADPWCSOOHCL-IHWYPQMZSA-N -1 3 217.228 0.782 20 30 BCEDHM CC[C@@](C)(C#N)C(=O)[N-]c1nnc2[nH]cnn12 ZINC000597663409 348782276 /nfs/dbraw/zinc/78/22/76/348782276.db2.gz LJAAYGKBKKVKKH-VIFPVBQESA-N -1 3 233.235 0.331 20 30 BCEDHM CCc1ccc(C(=O)N[C@H](C#N)CO)c([O-])c1 ZINC000597742711 348807952 /nfs/dbraw/zinc/80/79/52/348807952.db2.gz OIMMMSYYIBIUHH-SECBINFHSA-N -1 3 234.255 0.569 20 30 BCEDHM CCC[C@H](C#N)NC(=O)c1cc(C)nc(=O)[n-]1 ZINC000532156008 323207522 /nfs/dbraw/zinc/20/75/22/323207522.db2.gz SWNUIUYULHTXBH-MRVPVSSYSA-N -1 3 234.259 0.913 20 30 BCEDHM CC[C@H](C#N)NC(=O)c1cc(=O)[n-]cn1 ZINC000599239173 349130438 /nfs/dbraw/zinc/13/04/38/349130438.db2.gz VHXLWXLXYSMCHS-ZCFIWIBFSA-N -1 3 206.205 0.214 20 30 BCEDHM N#CCCCNC(=O)c1cc(=O)[n-]cn1 ZINC000599749785 349253346 /nfs/dbraw/zinc/25/33/46/349253346.db2.gz AMYUKXKFBRDXQH-UHFFFAOYSA-N -1 3 206.205 0.216 20 30 BCEDHM CN(C(=O)c1cc(=O)[n-]cn1)[C@@H]1CCC[C@@H]1C#N ZINC000601802485 349340494 /nfs/dbraw/zinc/34/04/94/349340494.db2.gz BWXMNGLPYYSKPS-PSASIEDQSA-N -1 3 246.270 0.946 20 30 BCEDHM Cc1nn(CC(=O)N[O-])c(C)c1Cl ZINC000306510425 490341746 /nfs/dbraw/zinc/34/17/46/490341746.db2.gz LBDPPOMVTLDGGB-UHFFFAOYSA-N -1 3 203.629 0.659 20 30 BCEDHM C=CC[C@@H](CC)NC(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000337087284 350555158 /nfs/dbraw/zinc/55/51/58/350555158.db2.gz FWNBXEKLRGYLOY-SFYZADRCSA-N -1 3 239.275 0.055 20 30 BCEDHM C=CC[C@H](CC)NC(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000337087283 350555398 /nfs/dbraw/zinc/55/53/98/350555398.db2.gz FWNBXEKLRGYLOY-JGVFFNPUSA-N -1 3 239.275 0.055 20 30 BCEDHM C[C@@H](CC#N)[N-]S(=O)(=O)c1ccccn1 ZINC000340079793 351881718 /nfs/dbraw/zinc/88/17/18/351881718.db2.gz GFZICNGTOKVMQR-QMMMGPOBSA-N -1 3 225.273 0.662 20 30 BCEDHM C=C(CC)CN1CCN2C(=O)[N-]C(=O)[C@H]2C1 ZINC000334292222 352929054 /nfs/dbraw/zinc/92/90/54/352929054.db2.gz NFRXZPOHHVSAIC-SECBINFHSA-N -1 3 223.276 0.189 20 30 BCEDHM CCc1n[n-]c(S(=O)(=O)CCCCC#N)n1 ZINC000331280433 353234173 /nfs/dbraw/zinc/23/41/73/353234173.db2.gz KRHDIUPLLMUTLG-UHFFFAOYSA-N -1 3 242.304 0.835 20 30 BCEDHM CCc1nnc(S(=O)(=O)CCCCC#N)[n-]1 ZINC000331280433 353234175 /nfs/dbraw/zinc/23/41/75/353234175.db2.gz KRHDIUPLLMUTLG-UHFFFAOYSA-N -1 3 242.304 0.835 20 30 BCEDHM Cc1nc(C)c(S(=O)(=O)[N-]CCC#N)s1 ZINC000331131508 353225643 /nfs/dbraw/zinc/22/56/43/353225643.db2.gz TVETXNOYUHKZES-UHFFFAOYSA-N -1 3 245.329 0.952 20 30 BCEDHM C=CCN(C)C(=O)CCc1c(C)nc(C)[n-]c1=O ZINC000161589700 353286569 /nfs/dbraw/zinc/28/65/69/353286569.db2.gz LAYDEEDOUOYKGB-UHFFFAOYSA-N -1 3 249.314 0.964 20 30 BCEDHM Cc1ccc(C(=O)NCC#CCO)c([O-])c1C ZINC000412325604 191275066 /nfs/dbraw/zinc/27/50/66/191275066.db2.gz WZTAWVXBZFZGML-UHFFFAOYSA-N -1 3 233.267 0.735 20 30 BCEDHM C=CCN1CCC[C@@H](c2n[n-]c(=O)o2)C1 ZINC000284369121 353515593 /nfs/dbraw/zinc/51/55/93/353515593.db2.gz UBFAMCVSYMQIHO-MRVPVSSYSA-N -1 3 209.249 0.728 20 30 BCEDHM C=C(C)CS(=O)(=O)[N-][C@@]1(C)CCOC1=O ZINC000289555644 353632144 /nfs/dbraw/zinc/63/21/44/353632144.db2.gz NJZYFZDRZHAWEI-VIFPVBQESA-N -1 3 233.289 0.188 20 30 BCEDHM C=C[C@H](CO)[N-]S(=O)(=O)c1cnc(C)s1 ZINC000290096701 353648215 /nfs/dbraw/zinc/64/82/15/353648215.db2.gz FARADFGGPVUEFS-SSDOTTSWSA-N -1 3 248.329 0.277 20 30 BCEDHM C#CCO[N-]C(=O)[C@@H]1CCCN1C1CC1 ZINC000291161907 353680691 /nfs/dbraw/zinc/68/06/91/353680691.db2.gz CNDYTUHMIDQNAK-JTQLQIEISA-N -1 3 208.261 0.294 20 30 BCEDHM C#CCO[N-]C(=O)CCCN(C)C(=O)OC ZINC000291214662 353682600 /nfs/dbraw/zinc/68/26/00/353682600.db2.gz IWXDVDYZOHNOAQ-UHFFFAOYSA-N -1 3 228.248 0.146 20 30 BCEDHM C=C[C@H](CO)NC(=O)c1ccc([O-])c(C)c1 ZINC000292545815 353721968 /nfs/dbraw/zinc/72/19/68/353721968.db2.gz DHUYAHKYZOVLOE-SNVBAGLBSA-N -1 3 221.256 0.977 20 30 BCEDHM C=CCOCCCC(=O)[N-]OC(C)(C)CO ZINC000296762747 353832796 /nfs/dbraw/zinc/83/27/96/353832796.db2.gz BZAXXQNECZBXKE-UHFFFAOYSA-N -1 3 231.292 0.788 20 30 BCEDHM N#CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000005584294 181043398 /nfs/dbraw/zinc/04/33/98/181043398.db2.gz NZQKHLXPAXHZJF-UHFFFAOYSA-N -1 3 241.228 0.397 20 30 BCEDHM N#CCCC[N-]S(=O)(=O)c1ccccn1 ZINC000343970145 354077677 /nfs/dbraw/zinc/07/76/77/354077677.db2.gz ICEHQUXQGQOUFX-UHFFFAOYSA-N -1 3 225.273 0.664 20 30 BCEDHM N#Cc1ccc(C(=O)NCc2ncccc2[O-])[nH]1 ZINC000352517296 181100563 /nfs/dbraw/zinc/10/05/63/181100563.db2.gz OWUYRCQQWOZZLC-UHFFFAOYSA-N -1 3 242.238 0.917 20 30 BCEDHM N#Cc1ccc(C(=O)[N-]c2nc[nH]n2)s1 ZINC000362955874 181101870 /nfs/dbraw/zinc/10/18/70/181101870.db2.gz UJDXFZPSBARMHA-UHFFFAOYSA-N -1 3 219.229 0.990 20 30 BCEDHM N#Cc1ncccc1S(=O)(=O)[N-]C1CCC1 ZINC000236426077 181173009 /nfs/dbraw/zinc/17/30/09/181173009.db2.gz KBTMMOLCUXBVLC-UHFFFAOYSA-N -1 3 237.284 0.784 20 30 BCEDHM C=CC[C@@H](CO)[N-]S(=O)(=O)c1ccccn1 ZINC000350019512 355576432 /nfs/dbraw/zinc/57/64/32/355576432.db2.gz VXGLTYKSTLPMQN-VIFPVBQESA-N -1 3 242.300 0.297 20 30 BCEDHM CC[C@H](CS(=O)(=O)[N-][C@H](C#N)CC)OC ZINC000421252808 192314688 /nfs/dbraw/zinc/31/46/88/192314688.db2.gz VGWAYKIKBQYPSD-DTWKUNHWSA-N -1 3 234.321 0.633 20 30 BCEDHM COc1nc(NC(=O)[C@@]2(C#N)C[C@H]2C)n[n-]1 ZINC000450547054 202194081 /nfs/dbraw/zinc/19/40/81/202194081.db2.gz MBRSDEVBLFMNJR-MLUIRONXSA-N -1 3 221.220 0.302 20 30 BCEDHM COc1nnc(NC(=O)[C@@]2(C#N)C[C@H]2C)[n-]1 ZINC000450547054 202194085 /nfs/dbraw/zinc/19/40/85/202194085.db2.gz MBRSDEVBLFMNJR-MLUIRONXSA-N -1 3 221.220 0.302 20 30 BCEDHM COc1n[n-]c(NC(=O)[C@@]2(C#N)C[C@H]2C)n1 ZINC000450547054 202194088 /nfs/dbraw/zinc/19/40/88/202194088.db2.gz MBRSDEVBLFMNJR-MLUIRONXSA-N -1 3 221.220 0.302 20 30 BCEDHM C[C@@H](C#N)CN=c1ncnc2[nH][n-]cc1-2 ZINC000389940646 357071663 /nfs/dbraw/zinc/07/16/63/357071663.db2.gz ONAKBYACFQNUEB-LURJTMIESA-N -1 3 202.221 0.298 20 30 BCEDHM CCc1ncc(S(=O)(=O)[N-][C@H](C)C#N)s1 ZINC000359658711 134196500 /nfs/dbraw/zinc/19/65/00/134196500.db2.gz MBIAAOKAWOFEEL-ZCFIWIBFSA-N -1 3 245.329 0.896 20 30 BCEDHM CC[C@@H](C#N)NC(=O)c1ccc2n[n-]nc2c1 ZINC000171004248 535394329 /nfs/dbraw/zinc/39/43/29/535394329.db2.gz GJWYLAPDGZKWDC-QMMMGPOBSA-N -1 3 229.243 0.990 20 30 BCEDHM CC(C)(C)C(=O)C[N-]S(=O)(=O)CCCC#N ZINC000133391749 358752514 /nfs/dbraw/zinc/75/25/14/358752514.db2.gz ABGJWWOJBDAZTM-UHFFFAOYSA-N -1 3 246.332 0.825 20 30 BCEDHM C=CCN(CCOC)C(=O)c1cc(=O)[n-]cn1 ZINC000626638862 358999028 /nfs/dbraw/zinc/99/90/28/358999028.db2.gz WCPNJEPFKSXXLN-UHFFFAOYSA-N -1 3 237.259 0.457 20 30 BCEDHM CO[C@H](C)CS(=O)(=O)[N-][C@H](C#N)C(C)C ZINC000451003974 202330866 /nfs/dbraw/zinc/33/08/66/202330866.db2.gz VNTUCZSEILGCON-RKDXNWHRSA-N -1 3 234.321 0.489 20 30 BCEDHM CC[C@H](C#N)[N-]S(=O)(=O)c1cn(CC)cn1 ZINC000092910093 360206517 /nfs/dbraw/zinc/20/65/17/360206517.db2.gz NGPDOCJZICSIRG-MRVPVSSYSA-N -1 3 242.304 0.483 20 30 BCEDHM Cc1cccc(S(=O)(=O)[N-]CC#N)c1F ZINC000181052162 366782269 /nfs/dbraw/zinc/78/22/69/366782269.db2.gz DCQDAVKMCIUGCF-UHFFFAOYSA-N -1 3 228.248 0.936 20 30 BCEDHM Cc1cccc(C(=O)NCC(=O)NCC#N)c1[O-] ZINC000436712088 201335334 /nfs/dbraw/zinc/33/53/34/201335334.db2.gz DTWYCZDPYQTTDX-UHFFFAOYSA-N -1 3 247.254 0.070 20 30 BCEDHM CC(=O)Nc1ccc([O-])c(C(=O)N[C@H](C)C#N)c1 ZINC000436787150 201336539 /nfs/dbraw/zinc/33/65/39/201336539.db2.gz MSMVYFKAHGOZNN-SSDOTTSWSA-N -1 3 247.254 0.992 20 30 BCEDHM C=C[C@H](CO)NC(=O)c1c([O-])cccc1O ZINC000436930797 201341226 /nfs/dbraw/zinc/34/12/26/201341226.db2.gz IMVIWSZKZWRPSZ-SSDOTTSWSA-N -1 3 223.228 0.375 20 30 BCEDHM C=C[C@H](CO)NC(=O)c1ccccc1[O-] ZINC000436933852 201341755 /nfs/dbraw/zinc/34/17/55/201341755.db2.gz VEBWVODXOFVIBV-MRVPVSSYSA-N -1 3 207.229 0.669 20 30 BCEDHM C=C[C@H](CO)NC(=O)c1cccc(C)c1[O-] ZINC000436930066 201342213 /nfs/dbraw/zinc/34/22/13/201342213.db2.gz GVQBSZFPWFFRPJ-SECBINFHSA-N -1 3 221.256 0.977 20 30 BCEDHM N#Cc1ccc(CS(=O)(=O)c2nnc[n-]2)cc1 ZINC000444405974 193047393 /nfs/dbraw/zinc/04/73/93/193047393.db2.gz UYHPRRMKXTXATO-UHFFFAOYSA-N -1 3 248.267 0.650 20 30 BCEDHM N#C[C@@H]1CN(C(=O)Cc2cncc([O-])c2)CCO1 ZINC000579977672 367114619 /nfs/dbraw/zinc/11/46/19/367114619.db2.gz HOXKCLBQFGAGEF-LLVKDONJSA-N -1 3 247.254 0.081 20 30 BCEDHM CO[C@H](CS(=O)(=O)[N-]C1(C#N)CC1)C1CC1 ZINC000580773580 367162648 /nfs/dbraw/zinc/16/26/48/367162648.db2.gz FCFUSDNZSGIWGU-SECBINFHSA-N -1 3 244.316 0.387 20 30 BCEDHM N#CCCC[C@H](N)C(=O)Nc1ccncc1[O-] ZINC000566736133 326078445 /nfs/dbraw/zinc/07/84/45/326078445.db2.gz MUCPQSJAOIFGTR-QMMMGPOBSA-N -1 3 234.259 0.169 20 30 BCEDHM N#Cc1cnccc1NCCCc1c[n-][nH]c1=O ZINC000601195882 369602281 /nfs/dbraw/zinc/60/22/81/369602281.db2.gz VFKBNKAFNFIKFY-SECBINFHSA-N -1 3 243.270 0.299 20 30 BCEDHM C=C[C@@H]1OCC[C@H]1NC(=O)c1cc(=O)[n-]cn1 ZINC000627631281 371793395 /nfs/dbraw/zinc/79/33/95/371793395.db2.gz MUQIMDFBJVZBAV-APPZFPTMSA-N -1 3 235.243 0.256 20 30 BCEDHM C=CCC[N-]S(=O)(=O)c1c[nH]c(=O)s1 ZINC000632549202 373001085 /nfs/dbraw/zinc/00/10/85/373001085.db2.gz KRXXIHKYLVNOPR-UHFFFAOYSA-N -1 3 234.302 0.703 20 30 BCEDHM N#Cc1ccc(C(=O)[N-]c2nc[nH]n2)nc1 ZINC000082563425 384432285 /nfs/dbraw/zinc/43/22/85/384432285.db2.gz XEXYQJDMSQDZTM-UHFFFAOYSA-N -1 3 214.188 0.324 20 30 BCEDHM C#CC[N-]S(=O)(=O)c1cnc(CC)s1 ZINC000490987395 384620591 /nfs/dbraw/zinc/62/05/91/384620591.db2.gz ZISFPASYKVLEGZ-UHFFFAOYSA-N -1 3 230.314 0.617 20 30 BCEDHM CC(C)(C#N)C(=O)NCCCc1cc(=O)[nH][n-]1 ZINC000588874474 384895290 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O=c1nc(C=N[O-])ccn1CCOCC1CC1 ZINC000782331528 585815249 /nfs/dbraw/zinc/81/52/49/585815249.db2.gz WGPNQMWCUKZYER-UHFFFAOYSA-N -1 3 237.259 0.478 20 30 BCEDHM C#CCCNC(=O)c1cccc2nn[n-]c21 ZINC000783634846 585839018 /nfs/dbraw/zinc/83/90/18/585839018.db2.gz JYSKZYKOYQXPIC-UHFFFAOYSA-N -1 3 214.228 0.711 20 30 BCEDHM C#CCCNC(=O)c1cccc2[n-]nnc21 ZINC000783634846 585839019 /nfs/dbraw/zinc/83/90/19/585839019.db2.gz JYSKZYKOYQXPIC-UHFFFAOYSA-N -1 3 214.228 0.711 20 30 BCEDHM C#CCCNC(=O)c1cccc2n[n-]nc21 ZINC000783634846 585839020 /nfs/dbraw/zinc/83/90/20/585839020.db2.gz JYSKZYKOYQXPIC-UHFFFAOYSA-N -1 3 214.228 0.711 20 30 BCEDHM C[C@H]1CC(NC(=O)c2cccc3nn[n-]c32)=NO1 ZINC000783686796 585840144 /nfs/dbraw/zinc/84/01/44/585840144.db2.gz KCAJXHKQFZTYJI-LURJTMIESA-N -1 3 245.242 0.810 20 30 BCEDHM N#Cc1ccc(C(=O)OCC[C@H]2CCOC2=O)[n-]1 ZINC000786068105 585886668 /nfs/dbraw/zinc/88/66/68/585886668.db2.gz BGHSCHNKTRSRDW-MRVPVSSYSA-N -1 3 248.238 0.996 20 30 BCEDHM CN1CC[C@@H](OC(=O)c2ccc(C#N)[n-]2)C1=O 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C=C[C@@H](C)NC(=O)c1ccc(-c2nn[n-]n2)cn1 ZINC000819729953 586989754 /nfs/dbraw/zinc/98/97/54/586989754.db2.gz OACYLWWMSLCIAW-SSDOTTSWSA-N -1 3 244.258 0.566 20 30 BCEDHM C[C@@H](C#N)OC(=O)c1cc(-c2nnn[n-]2)c[nH]1 ZINC000819857921 586999736 /nfs/dbraw/zinc/99/97/36/586999736.db2.gz WQAQCAHELCBIKS-YFKPBYRVSA-N -1 3 232.203 0.264 20 30 BCEDHM C[C@@H](C#N)OC(=O)c1cc(-c2nn[n-]n2)c[nH]1 ZINC000819857921 586999738 /nfs/dbraw/zinc/99/97/38/586999738.db2.gz WQAQCAHELCBIKS-YFKPBYRVSA-N -1 3 232.203 0.264 20 30 BCEDHM C[C@H](C#N)OC(=O)c1cc(-c2nnn[n-]2)c[nH]1 ZINC000819857918 587000314 /nfs/dbraw/zinc/00/03/14/587000314.db2.gz WQAQCAHELCBIKS-RXMQYKEDSA-N -1 3 232.203 0.264 20 30 BCEDHM C[C@H](C#N)OC(=O)c1cc(-c2nn[n-]n2)c[nH]1 ZINC000819857918 587000316 /nfs/dbraw/zinc/00/03/16/587000316.db2.gz WQAQCAHELCBIKS-RXMQYKEDSA-N -1 3 232.203 0.264 20 30 BCEDHM CC(C)[C@H](F)C(=O)N[C@H]1CCN([O-])C1=O ZINC000820144898 587022372 /nfs/dbraw/zinc/02/23/72/587022372.db2.gz ZXSSYBUADCHQPF-BQBZGAKWSA-N -1 3 218.228 0.087 20 30 BCEDHM CC1(CCC(=O)N[C@H]2CCN([O-])C2=O)CC1 ZINC000820120726 587022581 /nfs/dbraw/zinc/02/25/81/587022581.db2.gz RQTUNNGTPFFSGZ-QMMMGPOBSA-N -1 3 226.276 0.673 20 30 BCEDHM O=C(C[C@@H]1CC=CCC1)N[C@H]1CCN([O-])C1=O ZINC000820119874 587023223 /nfs/dbraw/zinc/02/32/23/587023223.db2.gz GLQFYWNRTGUXRW-ZJUUUORDSA-N -1 3 238.287 0.839 20 30 BCEDHM O=C(N[C@@H]1CCN([O-])C1=O)c1c[nH]cc1C1CC1 ZINC000820120246 587023387 /nfs/dbraw/zinc/02/33/87/587023387.db2.gz MJXVRXAAWMVFEG-SNVBAGLBSA-N -1 3 249.270 0.612 20 30 BCEDHM CC1(C(=O)N[C@H]2CCN([O-])C2=O)CC=CC1 ZINC000820119910 587023704 /nfs/dbraw/zinc/02/37/04/587023704.db2.gz HTUYRXHSJSNVAX-QMMMGPOBSA-N -1 3 224.260 0.449 20 30 BCEDHM O=C(N[C@@H]1CCN([O-])C1=O)C1(C2CC2)CC1 ZINC000820120737 587023993 /nfs/dbraw/zinc/02/39/93/587023993.db2.gz RVSCGQSOXJDOGI-MRVPVSSYSA-N -1 3 224.260 0.283 20 30 BCEDHM CCOC1(C(=O)N[C@@H]2CCN([O-])C2=O)CCC1 ZINC000820127877 587024418 /nfs/dbraw/zinc/02/44/18/587024418.db2.gz QPHSWOVGPIOGAS-MRVPVSSYSA-N -1 3 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RQJBWIVRKOFNKX-QMMMGPOBSA-N -1 3 213.281 0.521 20 30 BCEDHM CC/C=C(\C)C(=O)N[C@@H]1CCCN([O-])C1=O ZINC000820476394 587050547 /nfs/dbraw/zinc/05/05/47/587050547.db2.gz LLVXSVQAEWAJLB-WHXYTISESA-N -1 3 226.276 0.839 20 30 BCEDHM CCC(C)(C)C(=O)N[C@@H]1CCCN([O-])C1=O ZINC000820482814 587050979 /nfs/dbraw/zinc/05/09/79/587050979.db2.gz SCZZKZARZSIYTR-MRVPVSSYSA-N -1 3 228.292 0.919 20 30 BCEDHM C[C@]1(C(=O)N[C@@H]2CCCN([O-])C2=O)C=CCC1 ZINC000820544239 587053211 /nfs/dbraw/zinc/05/32/11/587053211.db2.gz GWSJEWAXUBTAEC-SKDRFNHKSA-N -1 3 238.287 0.839 20 30 BCEDHM C#CCN1CCC[C@@H]([C@@H](C)NC(=O)[O-])C1 ZINC000823450775 587222802 /nfs/dbraw/zinc/22/28/02/587222802.db2.gz IYJCMYLTPIAAKY-NXEZZACHSA-N -1 3 210.277 0.988 20 30 BCEDHM C=CCC[C@H](O)CN1CC[C@H](NC(=O)[O-])C1 ZINC000823497060 587227718 /nfs/dbraw/zinc/22/77/18/587227718.db2.gz VLMGCJMBVDWREU-UWVGGRQHSA-N -1 3 228.292 0.655 20 30 BCEDHM CC(C#N)C(=O)N1CCCC[C@H]1CNC(=O)[O-] ZINC000823648644 587234574 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/nfs/dbraw/zinc/26/04/18/587260418.db2.gz UDCNOXPLHCMLLQ-IUCAKERBSA-N -1 3 247.316 0.576 20 30 BCEDHM C=C(C)CO[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC ZINC000824232272 587261765 /nfs/dbraw/zinc/26/17/65/587261765.db2.gz HSMVYESREJILHK-DTWKUNHWSA-N -1 3 227.260 0.810 20 30 BCEDHM C#CCO[N-]C(=O)[C@@H]1CCCN1C(C)C ZINC000825136970 587306316 /nfs/dbraw/zinc/30/63/16/587306316.db2.gz IGJYOTZIQXPFKE-JTQLQIEISA-N -1 3 210.277 0.540 20 30 BCEDHM CN(CC#N)Cc1cc(-c2nnn[n-]2)cs1 ZINC000825886974 587344361 /nfs/dbraw/zinc/34/43/61/587344361.db2.gz AVKPFUUNQFSDAV-UHFFFAOYSA-N -1 3 234.288 0.884 20 30 BCEDHM CN(CC#N)Cc1cc(-c2nn[n-]n2)cs1 ZINC000825886974 587344362 /nfs/dbraw/zinc/34/43/62/587344362.db2.gz AVKPFUUNQFSDAV-UHFFFAOYSA-N -1 3 234.288 0.884 20 30 BCEDHM CC(C#N)C(=O)N1C[C@H](C(=O)[O-])[C@H](C)C1 ZINC000825966796 587347108 /nfs/dbraw/zinc/34/71/08/587347108.db2.gz NGFOZVVHSTZOSS-PRJMDXOYSA-N -1 3 210.233 0.325 20 30 BCEDHM CC(C#N)C(=O)N1CCSC[C@@H]1CC(=O)[O-] ZINC000825966550 587347110 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/nfs/dbraw/zinc/55/04/64/587550464.db2.gz IBUNPUFERACESU-SSDOTTSWSA-N -1 3 238.247 0.180 20 30 BCEDHM C#CCO[C@H](C)C(=O)Nc1nc(OCC)n[n-]1 ZINC000830403521 587550465 /nfs/dbraw/zinc/55/04/65/587550465.db2.gz IBUNPUFERACESU-SSDOTTSWSA-N -1 3 238.247 0.180 20 30 BCEDHM COC[C@@](C)(CC(=O)[O-])NC(=O)C(C)C#N ZINC000831545008 587618214 /nfs/dbraw/zinc/61/82/14/587618214.db2.gz NESWSBCSDSLICE-GMSGAONNSA-N -1 3 228.248 0.142 20 30 BCEDHM C#CCCN1CCN(C/C=C(/C)C(=O)[O-])CC1 ZINC000833362353 587708316 /nfs/dbraw/zinc/70/83/16/587708316.db2.gz NJAJRMRTOJAJSY-XGICHPGQSA-N -1 3 236.315 0.658 20 30 BCEDHM C#CCCN1CC[C@@H](C(=O)OC)C[C@@H]1C(=O)[O-] ZINC000833362135 587708400 /nfs/dbraw/zinc/70/84/00/587708400.db2.gz APQBUOGSMHRSPP-NXEZZACHSA-N -1 3 239.271 0.348 20 30 BCEDHM C#CCCN1CCC([C@@H](O)C(=O)[O-])CC1 ZINC000833362433 587708490 /nfs/dbraw/zinc/70/84/90/587708490.db2.gz RFFJGLXENFTJOJ-SNVBAGLBSA-N -1 3 211.261 0.167 20 30 BCEDHM C#CCN(C1CC1)[C@H]1CCN(C(=O)[O-])C1 ZINC000833787519 587731779 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588360034 /nfs/dbraw/zinc/36/00/34/588360034.db2.gz NMAALKVCFMGGFW-IUCAKERBSA-N -1 3 244.291 0.298 20 30 BCEDHM CCC[C@H](OC)C(=O)N[C@@H]1CCCN([O-])C1=O ZINC000848132091 588360225 /nfs/dbraw/zinc/36/02/25/588360225.db2.gz NMAALKVCFMGGFW-BDAKNGLRSA-N -1 3 244.291 0.298 20 30 BCEDHM CCC[C@](C)(O)C(=O)N[C@H]1CCCN([O-])C1=O ZINC000848135418 588360346 /nfs/dbraw/zinc/36/03/46/588360346.db2.gz CVISGVKPZKLXHW-KWQFWETISA-N -1 3 244.291 0.034 20 30 BCEDHM CC(C)(C#N)CC(=O)N[C@@H]1CCCN([O-])C1=O ZINC000848134212 588360374 /nfs/dbraw/zinc/36/03/74/588360374.db2.gz PPLMBGYIIAUIIA-MRVPVSSYSA-N -1 3 239.275 0.423 20 30 BCEDHM O=C(N[C@H]1CCCN([O-])C1=O)C1(F)CCCC1 ZINC000848133978 588360452 /nfs/dbraw/zinc/36/04/52/588360452.db2.gz LDMSULLPGZWGIV-QMMMGPOBSA-N -1 3 244.266 0.765 20 30 BCEDHM O=C(N[C@@H]1CCCN([O-])C1=O)[C@H]1CC12CCC2 ZINC000848137097 588360534 /nfs/dbraw/zinc/36/05/34/588360534.db2.gz YKWMBEFJRCHCEG-RKDXNWHRSA-N -1 3 238.287 0.673 20 30 BCEDHM CCO[C@@H](CC)C(=O)N[C@@H]1CCCN([O-])C1=O 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/nfs/dbraw/zinc/75/32/72/588753272.db2.gz IGHBHSBTYGPTCB-ZETCQYMHSA-N -1 3 227.289 0.133 20 30 BCEDHM C#CCNC(=O)c1nnc2ccccc2c1[O-] ZINC000111540884 588759964 /nfs/dbraw/zinc/75/99/64/588759964.db2.gz DNEHBGGCJPCGEE-UHFFFAOYSA-N -1 3 227.223 0.286 20 30 BCEDHM C#CC[C@@H](CO)NC(=O)c1cc([O-])cs1 ZINC000854542179 588792338 /nfs/dbraw/zinc/79/23/38/588792338.db2.gz OXNVTNAIDKKUSS-ZETCQYMHSA-N -1 3 225.269 0.568 20 30 BCEDHM C#C[C@@H](CO)NC(=O)c1ccc(C)c(C)c1[O-] ZINC000854771532 588806868 /nfs/dbraw/zinc/80/68/68/588806868.db2.gz DLYTVTMZUYQWNG-JTQLQIEISA-N -1 3 233.267 0.733 20 30 BCEDHM C#C[C@@H](CO)NC(=O)c1ccc([O-])c(OC)c1 ZINC000854772561 588807151 /nfs/dbraw/zinc/80/71/51/588807151.db2.gz AKGODBJKKQLIHY-VIFPVBQESA-N -1 3 235.239 0.125 20 30 BCEDHM C#CC1(O)CN(C(=O)c2ccc([O-])c(C)c2)C1 ZINC000890524928 582465171 /nfs/dbraw/zinc/46/51/71/582465171.db2.gz WDIYBEGKMMTZIC-UHFFFAOYSA-N -1 3 231.251 0.521 20 30 BCEDHM C=CC[C@@H]1CCN1C(=O)c1cn(C)c(=O)[n-]c1=O ZINC000890561673 582478406 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582804112 /nfs/dbraw/zinc/80/41/12/582804112.db2.gz FFNPDRPWNPDIKJ-CPCISQLKSA-N -1 3 218.212 0.402 20 30 BCEDHM C=CCCO[N-]C(=O)Cc1cn(C)nc1C ZINC000856027336 588855358 /nfs/dbraw/zinc/85/53/58/588855358.db2.gz ISJNMCCOWZZIPZ-UHFFFAOYSA-N -1 3 223.276 0.895 20 30 BCEDHM C=CCCO[N-]C(=O)C12CC(C(=O)OC)(C1)C2 ZINC000856027607 588855670 /nfs/dbraw/zinc/85/56/70/588855670.db2.gz SSKCFHLOEADMNG-UHFFFAOYSA-N -1 3 239.271 0.954 20 30 BCEDHM C=CCCO[N-]C(=O)[C@@H]1CCCN(C(N)=O)C1 ZINC000856029344 588855940 /nfs/dbraw/zinc/85/59/40/588855940.db2.gz JQPVJVUQMIDLAX-SECBINFHSA-N -1 3 241.291 0.401 20 30 BCEDHM C=CCCO[N-]C(=O)c1ccc(=O)n(C)c1 ZINC000856030215 588856374 /nfs/dbraw/zinc/85/63/74/588856374.db2.gz AKGPWMBOYBZCIE-UHFFFAOYSA-N -1 3 222.244 0.623 20 30 BCEDHM C=CCCO[N-]C(=O)CCCC(=O)NCC ZINC000856031626 588856544 /nfs/dbraw/zinc/85/65/44/588856544.db2.gz XOZKTXPATQFRBL-UHFFFAOYSA-N -1 3 228.292 0.917 20 30 BCEDHM C=CCCO[N-]C(=O)CCCC(=O)N(C)C ZINC000856032672 588856790 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COC1(C[N-]S(=O)(=O)[C@@H](C)C#N)CCCC1 ZINC000309539854 385673276 /nfs/dbraw/zinc/67/32/76/385673276.db2.gz XYZLAXNNWFABRH-VIFPVBQESA-N -1 3 246.332 0.777 20 30 BCEDHM C=C[C@@H](C)NC(=O)c1cc(=O)[n-]c(N(C)C)n1 ZINC000338817733 386152504 /nfs/dbraw/zinc/15/25/04/386152504.db2.gz BQPDHJUJGJTFNC-SSDOTTSWSA-N -1 3 236.275 0.553 20 30 BCEDHM N#CC1(CN=c2ncnc3[nH][n-]cc2-3)CCC1 ZINC000416394392 386288765 /nfs/dbraw/zinc/28/87/65/386288765.db2.gz XBZROWXINLHVAU-UHFFFAOYSA-N -1 3 228.259 0.832 20 30 BCEDHM CC[C@H](O)CNC(=O)c1csc(=O)[n-]1 ZINC000330666884 386816589 /nfs/dbraw/zinc/81/65/89/386816589.db2.gz INPXOIWHFNPEQS-YFKPBYRVSA-N -1 3 216.262 0.924 20 30 BCEDHM C[C@H](CC#N)NC(=O)c1cccc2nn[n-]c21 ZINC000163616776 387339513 /nfs/dbraw/zinc/33/95/13/387339513.db2.gz PDTZRZPSWFSSPR-SSDOTTSWSA-N -1 3 229.243 0.990 20 30 BCEDHM C[C@H](CC#N)NC(=O)c1cccc2[n-]nnc21 ZINC000163616776 387339514 /nfs/dbraw/zinc/33/95/14/387339514.db2.gz PDTZRZPSWFSSPR-SSDOTTSWSA-N -1 3 229.243 0.990 20 30 BCEDHM C[C@H](CC#N)NC(=O)c1cccc2n[n-]nc21 ZINC000163616776 387339519 /nfs/dbraw/zinc/33/95/19/387339519.db2.gz PDTZRZPSWFSSPR-SSDOTTSWSA-N -1 3 229.243 0.990 20 30 BCEDHM N#C[C@H]1CC[C@@H]([N-]S(=O)(=O)c2c[nH]cn2)C1 ZINC000425188431 387783624 /nfs/dbraw/zinc/78/36/24/387783624.db2.gz IZAZERKBAPBWOA-JGVFFNPUSA-N -1 3 240.288 0.380 20 30 BCEDHM CC#CC[C@@H](CO)[N-]S(=O)(=O)c1ccco1 ZINC000645883820 387972584 /nfs/dbraw/zinc/97/25/84/387972584.db2.gz LDCMYXKUZLQGPC-VIFPVBQESA-N -1 3 243.284 0.332 20 30 BCEDHM CC[C@@H](CS(=O)(=O)[N-][C@H](C#N)C(C)C)OC ZINC000421252242 388024137 /nfs/dbraw/zinc/02/41/37/388024137.db2.gz SQQNBSDKNSHTHF-VHSXEESVSA-N -1 3 248.348 0.879 20 30 BCEDHM C=C(C)Cn1cc(Cl)c(=O)[n-]c1=O ZINC000085632951 388092024 /nfs/dbraw/zinc/09/20/24/388092024.db2.gz HBNOSODASJXICE-UHFFFAOYSA-N -1 3 200.625 0.766 20 30 BCEDHM C#CC/N=C\c1c([O-])c(C)ncc1CO ZINC000490544398 388239918 /nfs/dbraw/zinc/23/99/18/388239918.db2.gz MYNSPSNFOZUVMG-SDQBBNPISA-N -1 3 204.229 0.640 20 30 BCEDHM C=C(C)CC[N-]S(=O)(=O)c1cn(C)cn1 ZINC000451801439 388297270 /nfs/dbraw/zinc/29/72/70/388297270.db2.gz HUHMWNYWHQETMJ-UHFFFAOYSA-N -1 3 229.305 0.665 20 30 BCEDHM C#C[C@H]([N-]S(=O)(=O)c1c[nH]cn1)C(C)(C)C ZINC000491568065 388304350 /nfs/dbraw/zinc/30/43/50/388304350.db2.gz OQZQAWHCGKAYIL-QMMMGPOBSA-N -1 3 241.316 0.736 20 30 BCEDHM C#C[C@@H](CCC)[N-]S(=O)(=O)c1ccn(C)n1 ZINC000491619771 388304841 /nfs/dbraw/zinc/30/48/41/388304841.db2.gz GAUDLPHKAFSQHI-VIFPVBQESA-N -1 3 241.316 0.500 20 30 BCEDHM C#C[C@H]1COCCN1C(=O)c1ccccc1[O-] ZINC000491691148 388311261 /nfs/dbraw/zinc/31/12/61/388311261.db2.gz DFZIGFVGSQSCSZ-JTQLQIEISA-N -1 3 231.251 0.866 20 30 BCEDHM C#C[C@H](CC)NC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000491696644 388311982 /nfs/dbraw/zinc/31/19/82/388311982.db2.gz QHDPCJHAERJUQA-SNVBAGLBSA-N -1 3 247.298 0.870 20 30 BCEDHM C#C[C@@H]1COCCN1C(=O)c1ccc(O)cc1[O-] ZINC000491701282 388312568 /nfs/dbraw/zinc/31/25/68/388312568.db2.gz WJCOHRPVXAQEJW-SECBINFHSA-N -1 3 247.250 0.572 20 30 BCEDHM C#CCN(CC#N)C(=O)c1ccc([O-])c(OC)c1 ZINC000490976579 388263091 /nfs/dbraw/zinc/26/30/91/388263091.db2.gz YYPJOUUWPWIFJN-UHFFFAOYSA-N -1 3 244.250 1.000 20 30 BCEDHM C#C[C@H](CCC)[N-]S(=O)(=O)c1cn(C)cn1 ZINC000233358051 388346296 /nfs/dbraw/zinc/34/62/96/388346296.db2.gz HSIUZKCRWDDVGE-SECBINFHSA-N -1 3 241.316 0.500 20 30 BCEDHM C[C@H](CNC(=O)c1ccc(C#N)c([O-])c1)N(C)C ZINC000442630833 388358466 /nfs/dbraw/zinc/35/84/66/388358466.db2.gz WYUVBEIKUIHEHW-SECBINFHSA-N -1 3 247.298 0.944 20 30 BCEDHM CCc1cc(C(=O)NCC#CCO)ccc1[O-] ZINC000572854666 388381279 /nfs/dbraw/zinc/38/12/79/388381279.db2.gz JYSYQJAYMCUIAL-UHFFFAOYSA-N -1 3 233.267 0.680 20 30 BCEDHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C#N ZINC000040363094 388414227 /nfs/dbraw/zinc/41/42/27/388414227.db2.gz JPGQUUDUVGEWNU-RXMQYKEDSA-N -1 3 229.261 0.482 20 30 BCEDHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C#N ZINC000040363092 388414314 /nfs/dbraw/zinc/41/43/14/388414314.db2.gz JPGQUUDUVGEWNU-YFKPBYRVSA-N -1 3 229.261 0.482 20 30 BCEDHM 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585610944 /nfs/dbraw/zinc/61/09/44/585610944.db2.gz FPDGNIYMZYTQKO-NXEZZACHSA-N -1 3 243.270 0.319 20 30 BCEDHM CC(=NN=c1cc[n-]n1C)c1cnn(C)c1C ZINC000774409418 585657419 /nfs/dbraw/zinc/65/74/19/585657419.db2.gz CHKOCDPLXBWHII-UHFFFAOYSA-N -1 3 232.291 0.720 20 30 BCEDHM COCC(=NN=c1cc[n-]n1C)C(C)C ZINC000774408401 585657553 /nfs/dbraw/zinc/65/75/53/585657553.db2.gz BOUBVOXLEZVPHF-UHFFFAOYSA-N -1 3 210.281 0.912 20 30 BCEDHM CC(C)N1CC(=NN=c2cc[n-]n2C)[C@H](C)C1 ZINC000774408164 585657585 /nfs/dbraw/zinc/65/75/85/585657585.db2.gz AMTQVHFTVVGODG-SNVBAGLBSA-N -1 3 235.335 0.970 20 30 BCEDHM CC(=NN=c1cc[n-]n1C)[C@H]1CCCO1 ZINC000774412573 585657771 /nfs/dbraw/zinc/65/77/71/585657771.db2.gz WGWOMTOPDXIGJL-SECBINFHSA-N -1 3 208.265 0.809 20 30 BCEDHM CCn1cc(C=NN=c2cc[n-]n2C)cn1 ZINC000774411222 585657861 /nfs/dbraw/zinc/65/78/61/585657861.db2.gz FFFZTWGFISVCGX-UHFFFAOYSA-N -1 3 218.264 0.504 20 30 BCEDHM COCC(=NN=c1cc[n-]n1C)C1CC1 ZINC000774412242 585657926 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386213416 /nfs/dbraw/zinc/21/34/16/386213416.db2.gz MKRVIBHNUMDORI-ZETCQYMHSA-N -1 3 242.242 0.965 20 30 BCEDHM N#CC1(C[N-]S(=O)(=O)c2c[nH]cn2)CCC1 ZINC000416668137 386364621 /nfs/dbraw/zinc/36/46/21/386364621.db2.gz HCWHDHBLIZNDIN-UHFFFAOYSA-N -1 3 240.288 0.382 20 30 BCEDHM C#CC[N-]S(=O)(=O)c1ccc(C#N)s1 ZINC000230348337 386418351 /nfs/dbraw/zinc/41/83/51/386418351.db2.gz FXQMLKXLWTYCOH-UHFFFAOYSA-N -1 3 226.282 0.531 20 30 BCEDHM CC(C)c1nc(S(=O)(=O)[N-]CC#N)cn1C ZINC000414448111 386508783 /nfs/dbraw/zinc/50/87/83/386508783.db2.gz YWIFGOBYDGGRTB-UHFFFAOYSA-N -1 3 242.304 0.345 20 30 BCEDHM CN1CCOC[C@H]1C(=O)Nc1ncccc1[O-] ZINC000328954376 386652472 /nfs/dbraw/zinc/65/24/72/386652472.db2.gz MUIDSKNYFOJRCI-QMMMGPOBSA-N -1 3 237.259 0.706 20 30 BCEDHM C=C[C@@H](CO)NC(=O)c1ccc(C)c(O)c1[O-] ZINC000292617868 386700008 /nfs/dbraw/zinc/70/00/08/386700008.db2.gz JCJNZCHCBHGLAE-QMMMGPOBSA-N -1 3 237.255 0.683 20 30 BCEDHM CCNC(=O)c1cc(=O)[n-]c(N(C)C)n1 ZINC000330413856 386707741 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ZINC000820843017 587076471 /nfs/dbraw/zinc/07/64/71/587076471.db2.gz SIQNOQSFSNBONA-SSDOTTSWSA-N -1 3 245.246 0.227 20 30 BCEDHM COCCON=Cc1cccc(-c2nnn[n-]2)c1 ZINC000821692754 587134795 /nfs/dbraw/zinc/13/47/95/587134795.db2.gz AKNFMUZVQIYICY-UHFFFAOYSA-N -1 3 247.258 0.864 20 30 BCEDHM COCCON=Cc1cccc(-c2nn[n-]n2)c1 ZINC000821692754 587134797 /nfs/dbraw/zinc/13/47/97/587134797.db2.gz AKNFMUZVQIYICY-UHFFFAOYSA-N -1 3 247.258 0.864 20 30 BCEDHM C=CCC[C@H](O)CN1CC[C@H](N(C)C(=O)[O-])C1 ZINC000823496208 587227117 /nfs/dbraw/zinc/22/71/17/587227117.db2.gz FVASVFSSLWMNFS-QWRGUYRKSA-N -1 3 242.319 0.998 20 30 BCEDHM C=CCC[C@@H](O)CN(C)[C@H]1CCN(C(=O)[O-])C1 ZINC000823497135 587227439 /nfs/dbraw/zinc/22/74/39/587227439.db2.gz WMWUOQQYQCDMSQ-WDEREUQCSA-N -1 3 242.319 0.998 20 30 BCEDHM CC(C#N)C(=O)N1CC[C@H](NC(=O)[O-])C[C@@H]1C ZINC000823647070 587234091 /nfs/dbraw/zinc/23/40/91/587234091.db2.gz IPPCKOPXUHIOKA-VGMNWLOBSA-N -1 3 239.275 0.793 20 30 BCEDHM CC(C#N)C(=O)N1CC[C@H](NC(=O)[O-])C[C@H]1C ZINC000823647067 587234132 /nfs/dbraw/zinc/23/41/32/587234132.db2.gz IPPCKOPXUHIOKA-HLTSFMKQSA-N -1 3 239.275 0.793 20 30 BCEDHM CC(C#N)C(=O)N(C)[C@@H]1CCN(C(=O)[O-])C1 ZINC000823648654 587234437 /nfs/dbraw/zinc/23/44/37/587234437.db2.gz UWTJCIZKECXHLG-HTQZYQBOSA-N -1 3 225.248 0.357 20 30 BCEDHM CC(C#N)C(=O)N1CCN(C(=O)[O-])CC1(C)C ZINC000823648548 587234527 /nfs/dbraw/zinc/23/45/27/587234527.db2.gz UKBSNULDRQHYLE-MRVPVSSYSA-N -1 3 239.275 0.747 20 30 BCEDHM C#CC(=O)N[C@H](C)c1ccc(-c2nnn[n-]2)cc1 ZINC000823838271 587242028 /nfs/dbraw/zinc/24/20/28/587242028.db2.gz NEUSBLPKKHOOBN-MRVPVSSYSA-N -1 3 241.254 0.677 20 30 BCEDHM C#CC(=O)N[C@H](C)c1ccc(-c2nn[n-]n2)cc1 ZINC000823838271 587242029 /nfs/dbraw/zinc/24/20/29/587242029.db2.gz NEUSBLPKKHOOBN-MRVPVSSYSA-N -1 3 241.254 0.677 20 30 BCEDHM C#CC(=O)Nc1cc(-c2nnn[n-]2)ccc1C ZINC000823838847 587242200 /nfs/dbraw/zinc/24/22/00/587242200.db2.gz VUOCINQPZWMXNN-UHFFFAOYSA-N -1 3 227.227 0.747 20 30 BCEDHM C#CC(=O)Nc1cc(-c2nn[n-]n2)ccc1C ZINC000823838847 587242201 /nfs/dbraw/zinc/24/22/01/587242201.db2.gz VUOCINQPZWMXNN-UHFFFAOYSA-N -1 3 227.227 0.747 20 30 BCEDHM C#CC(=O)N[C@@H](C)c1cccc(-c2nnn[n-]2)c1 ZINC000823838753 587242400 /nfs/dbraw/zinc/24/24/00/587242400.db2.gz TZVYGDYSCXTSKR-QMMMGPOBSA-N -1 3 241.254 0.677 20 30 BCEDHM C#CC(=O)N[C@@H](C)c1cccc(-c2nn[n-]n2)c1 ZINC000823838753 587242402 /nfs/dbraw/zinc/24/24/02/587242402.db2.gz TZVYGDYSCXTSKR-QMMMGPOBSA-N -1 3 241.254 0.677 20 30 BCEDHM C#CCCNc1cnccc1-c1nnn[n-]1 ZINC000823845513 587243179 /nfs/dbraw/zinc/24/31/79/587243179.db2.gz VNFCHEIBFVGHKH-UHFFFAOYSA-N -1 3 214.232 0.697 20 30 BCEDHM C#CCCNc1cnccc1-c1nn[n-]n1 ZINC000823845513 587243180 /nfs/dbraw/zinc/24/31/80/587243180.db2.gz VNFCHEIBFVGHKH-UHFFFAOYSA-N -1 3 214.232 0.697 20 30 BCEDHM C=CC[C@@H](C)NC(=O)c1c[nH]c(-c2nnn[n-]2)c1 ZINC000823888779 587245602 /nfs/dbraw/zinc/24/56/02/587245602.db2.gz WNHIRNZZEVLGBL-SSDOTTSWSA-N -1 3 246.274 0.889 20 30 BCEDHM C=CC[C@@H](C)NC(=O)c1c[nH]c(-c2nn[n-]n2)c1 ZINC000823888779 587245603 /nfs/dbraw/zinc/24/56/03/587245603.db2.gz WNHIRNZZEVLGBL-SSDOTTSWSA-N -1 3 246.274 0.889 20 30 BCEDHM CC#CCOC(=O)c1c[nH]c(-c2nnn[n-]2)c1 ZINC000823942590 587246391 /nfs/dbraw/zinc/24/63/91/587246391.db2.gz GUJVTSYOCPHXRJ-UHFFFAOYSA-N -1 3 231.215 0.375 20 30 BCEDHM CC#CCOC(=O)c1c[nH]c(-c2nn[n-]n2)c1 ZINC000823942590 587246392 /nfs/dbraw/zinc/24/63/92/587246392.db2.gz GUJVTSYOCPHXRJ-UHFFFAOYSA-N -1 3 231.215 0.375 20 30 BCEDHM CC#CCNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000823943714 587246583 /nfs/dbraw/zinc/24/65/83/587246583.db2.gz RIHGSKZFGJIDFV-UHFFFAOYSA-N -1 3 241.254 0.620 20 30 BCEDHM CC#CCNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000823943714 587246584 /nfs/dbraw/zinc/24/65/84/587246584.db2.gz RIHGSKZFGJIDFV-UHFFFAOYSA-N -1 3 241.254 0.620 20 30 BCEDHM C[C@H](C#N)CNc1cnccc1-c1nnn[n-]1 ZINC000824034976 587250070 /nfs/dbraw/zinc/25/00/70/587250070.db2.gz RCHRPDRAAXZAMT-SSDOTTSWSA-N -1 3 229.247 0.833 20 30 BCEDHM C[C@H](C#N)CNc1cnccc1-c1nn[n-]n1 ZINC000824034976 587250072 /nfs/dbraw/zinc/25/00/72/587250072.db2.gz RCHRPDRAAXZAMT-SSDOTTSWSA-N -1 3 229.247 0.833 20 30 BCEDHM CC(C)C[C@@H](CNC(=O)[O-])NC(=O)C(C)C#N ZINC000824184095 587259827 /nfs/dbraw/zinc/25/98/27/587259827.db2.gz WYCLNAKWOIILOZ-BDAKNGLRSA-N -1 3 241.291 0.945 20 30 BCEDHM C=CCON=C([O-])Nc1c(C)cnn1C ZINC000824416622 587269820 /nfs/dbraw/zinc/26/98/20/587269820.db2.gz QEITWWURHDGQTP-UHFFFAOYSA-N -1 3 210.237 0.968 20 30 BCEDHM C=CCO[N-]C(=O)Nc1c(C)cnn1C ZINC000824416622 587269821 /nfs/dbraw/zinc/26/98/21/587269821.db2.gz QEITWWURHDGQTP-UHFFFAOYSA-N -1 3 210.237 0.968 20 30 BCEDHM C=CCC[C@H](O)CN1CC[C@](F)(C(=O)[O-])C1 ZINC000825664486 587330401 /nfs/dbraw/zinc/33/04/01/587330401.db2.gz BLFPJFDXOZZUKI-GXSJLCMTSA-N -1 3 231.267 0.812 20 30 BCEDHM CN(CCC#N)C(=O)c1c[nH]c(-c2nnn[n-]2)c1 ZINC000825914592 587345349 /nfs/dbraw/zinc/34/53/49/587345349.db2.gz KXJAQQCQUXFGOH-UHFFFAOYSA-N -1 3 245.246 0.180 20 30 BCEDHM CN(CCC#N)C(=O)c1c[nH]c(-c2nn[n-]n2)c1 ZINC000825914592 587345350 /nfs/dbraw/zinc/34/53/50/587345350.db2.gz KXJAQQCQUXFGOH-UHFFFAOYSA-N -1 3 245.246 0.180 20 30 BCEDHM CC(C#N)C(=O)N[C@H](C(=O)[O-])c1ccccn1 ZINC000825966456 587347063 /nfs/dbraw/zinc/34/70/63/587347063.db2.gz DETRCPRZPQYRKG-CBAPKCEASA-N -1 3 233.227 0.483 20 30 BCEDHM CC(C#N)C(=O)N[C@H](C(=O)[O-])c1ccccn1 ZINC000825966455 587347287 /nfs/dbraw/zinc/34/72/87/587347287.db2.gz DETRCPRZPQYRKG-APPZFPTMSA-N -1 3 233.227 0.483 20 30 BCEDHM CC(C#N)C(=O)N[C@@H](CC(=O)[O-])C1CC1 ZINC000825967742 587347373 /nfs/dbraw/zinc/34/73/73/587347373.db2.gz ZXFUPKFDJNQUQW-SVRRBLITSA-N -1 3 210.233 0.516 20 30 BCEDHM CC(C#N)C(=O)N(C[C@H](C)C(=O)[O-])C1CC1 ZINC000825967377 587347402 /nfs/dbraw/zinc/34/74/02/587347402.db2.gz UVXUXMULLUKAPT-SFYZADRCSA-N -1 3 224.260 0.858 20 30 BCEDHM CC(C#N)C(=O)N[C@H](CC(=O)[O-])C1CC1 ZINC000825967741 587347425 /nfs/dbraw/zinc/34/74/25/587347425.db2.gz ZXFUPKFDJNQUQW-POYBYMJQSA-N -1 3 210.233 0.516 20 30 BCEDHM CC(C#N)C(=O)N[C@@H](CC(=O)[O-])C1CC1 ZINC000825967743 587347561 /nfs/dbraw/zinc/34/75/61/587347561.db2.gz ZXFUPKFDJNQUQW-XPUUQOCRSA-N -1 3 210.233 0.516 20 30 BCEDHM Cc1ccnc(N(C)CCC#N)c1-c1nnn[n-]1 ZINC000826309223 587352458 /nfs/dbraw/zinc/35/24/58/587352458.db2.gz IDFFVTRESWGOSG-UHFFFAOYSA-N -1 3 243.274 0.920 20 30 BCEDHM Cc1ccnc(N(C)CCC#N)c1-c1nn[n-]n1 ZINC000826309223 587352459 /nfs/dbraw/zinc/35/24/59/587352459.db2.gz IDFFVTRESWGOSG-UHFFFAOYSA-N -1 3 243.274 0.920 20 30 BCEDHM CC(C)NC(=O)C(C#N)C(=O)[C@H](C)CC(=O)[O-] ZINC000826971557 587367047 /nfs/dbraw/zinc/36/70/47/587367047.db2.gz KKFLZTXTYRKFGR-HTQZYQBOSA-N -1 3 240.259 0.331 20 30 BCEDHM CCC(CC)(NC(=O)C(C)C#N)C(=O)[O-] ZINC000828820690 587463724 /nfs/dbraw/zinc/46/37/24/587463724.db2.gz PNSCOVZHZVLBHN-SSDOTTSWSA-N -1 3 212.249 0.906 20 30 BCEDHM N#CCSCCCN1CC[C@@H](NC(=O)[O-])C1 ZINC000831109604 587586639 /nfs/dbraw/zinc/58/66/39/587586639.db2.gz ONQLLSGEWFQUHO-SECBINFHSA-N -1 3 243.332 0.975 20 30 BCEDHM COC[C@](C)(CC(=O)[O-])NC(=O)C(C)C#N ZINC000831545010 587618361 /nfs/dbraw/zinc/61/83/61/587618361.db2.gz NESWSBCSDSLICE-XCBNKYQSSA-N -1 3 228.248 0.142 20 30 BCEDHM CC#CCN1CCN(CCC(=O)[O-])C[C@H]1C ZINC000833380616 587711388 /nfs/dbraw/zinc/71/13/88/587711388.db2.gz LCQDFBJRFVAGBO-LLVKDONJSA-N -1 3 224.304 0.491 20 30 BCEDHM N#CCC[C@H](C#N)CNCC1CN(C(=O)[O-])C1 ZINC000833969167 587740882 /nfs/dbraw/zinc/74/08/82/587740882.db2.gz SINFTXOBZRMFGQ-SECBINFHSA-N -1 3 236.275 0.629 20 30 BCEDHM C[C@@H](CC#N)C(=O)[N-]OC[C@H]1CCOC1 ZINC000834294600 587750685 /nfs/dbraw/zinc/75/06/85/587750685.db2.gz UUUGVYRGTYOTSD-IUCAKERBSA-N -1 3 212.249 0.620 20 30 BCEDHM Cc1ccc([O-])c(C(=O)N[C@@H]2CNC[C@H]2C#N)c1 ZINC000834506210 587758354 /nfs/dbraw/zinc/75/83/54/587758354.db2.gz QSICHWGBIWHEQE-MWLCHTKSSA-N -1 3 245.282 0.542 20 30 BCEDHM CC(C)(C)C#CC(=O)[N-]OCC(C)(C)O ZINC000834630883 587762128 /nfs/dbraw/zinc/76/21/28/587762128.db2.gz FWKHFXKTTGDNLS-UHFFFAOYSA-N -1 3 213.277 0.855 20 30 BCEDHM C=C(C)C[N-]S(=O)(=O)N=S(C)(C)=O ZINC000867128796 587807430 /nfs/dbraw/zinc/80/74/30/587807430.db2.gz XXGAOTKBNGSCCU-UHFFFAOYSA-N -1 3 226.323 0.125 20 30 BCEDHM C=CCO[N-]C(=O)Cc1ccccc1CO ZINC000837047824 587850823 /nfs/dbraw/zinc/85/08/23/587850823.db2.gz FZHRTAOQLPEVLF-UHFFFAOYSA-N -1 3 221.256 0.955 20 30 BCEDHM C#CC[C@@H]([N-]C(=O)C(C)(F)F)C(=O)OC ZINC000837947430 587905096 /nfs/dbraw/zinc/90/50/96/587905096.db2.gz LJOMTAZGXMIGRI-ZCFIWIBFSA-N -1 3 219.187 0.323 20 30 BCEDHM C#CC[C@H]([N-]S(=O)(=O)CCC=C)C(=O)OC ZINC000841540817 587957980 /nfs/dbraw/zinc/95/79/80/587957980.db2.gz OIDSZXPKLOGOQN-VIFPVBQESA-N -1 3 245.300 0.047 20 30 BCEDHM CC1(C)CC(=N[N-]S(C)(=O)=O)CO1 ZINC000841628630 587961491 /nfs/dbraw/zinc/96/14/91/587961491.db2.gz GMKQFMSMDPTHFL-UHFFFAOYSA-N -1 3 206.267 0.091 20 30 BCEDHM CCC(=N[N-]S(C)(=O)=O)[C@@H]1C[C@@H]1C ZINC000841629425 587961923 /nfs/dbraw/zinc/96/19/23/587961923.db2.gz UPHOURNACQRAHJ-NKWVEPMBSA-N -1 3 204.295 0.958 20 30 BCEDHM CNC(=S)N(C)N=Cc1nc(C)ccc1[O-] ZINC000841647310 587966337 /nfs/dbraw/zinc/96/63/37/587966337.db2.gz QCQBGUIRQBNTLL-UHFFFAOYSA-N -1 3 238.316 0.866 20 30 BCEDHM Cc1ccc([O-])c(C=NN2CCC[C@@H]2CO)n1 ZINC000841658661 587968695 /nfs/dbraw/zinc/96/86/95/587968695.db2.gz AIZAQFDMCKYSKY-SNVBAGLBSA-N -1 3 235.287 0.886 20 30 BCEDHM C[C@@H]1CN=C(NN=Cc2ccc([O-])cc2F)N1 ZINC000844589939 588205814 /nfs/dbraw/zinc/20/58/14/588205814.db2.gz LZYSSCYECAPKBX-SSDOTTSWSA-N -1 3 236.250 0.803 20 30 BCEDHM C=CCCCOC(=O)[C@H]1CCS(=O)(=O)[N-]1 ZINC000845373964 588228323 /nfs/dbraw/zinc/22/83/23/588228323.db2.gz YYNUMZFKBQUDPD-MRVPVSSYSA-N -1 3 233.289 0.188 20 30 BCEDHM C=C(CC)COC(=O)[C@@H]1CCS(=O)(=O)[N-]1 ZINC000845375436 588228432 /nfs/dbraw/zinc/22/84/32/588228432.db2.gz KUJIEOVJEDDAGK-QMMMGPOBSA-N -1 3 233.289 0.188 20 30 BCEDHM C=CC(C)(C)COC(=O)[C@H]1CCS(=O)(=O)[N-]1 ZINC000845582965 588234147 /nfs/dbraw/zinc/23/41/47/588234147.db2.gz BHJWDCFWUXHVSH-MRVPVSSYSA-N -1 3 247.316 0.434 20 30 BCEDHM 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NBZRGBCQLLEVGM-UHFFFAOYSA-N -1 3 214.652 0.961 20 30 BCEDHM C=CCC(F)(F)C(=O)[N-][C@H]1CCN(CC)C1=O ZINC000816600614 586743976 /nfs/dbraw/zinc/74/39/76/586743976.db2.gz CNEBRDNDILHPPO-QMMMGPOBSA-N -1 3 246.257 0.935 20 30 BCEDHM O=C(CCc1ccncc1)N[C@@H]1CCN([O-])C1=O ZINC000816690085 586755746 /nfs/dbraw/zinc/75/57/46/586755746.db2.gz IERFTMPWZWRVFW-SNVBAGLBSA-N -1 3 249.270 0.121 20 30 BCEDHM Cc1cccc(CC(=O)N[C@H]2CCN([O-])C2=O)c1 ZINC000816690737 586755814 /nfs/dbraw/zinc/75/58/14/586755814.db2.gz AZTBXMCMDVJCLZ-NSHDSACASA-N -1 3 248.282 0.644 20 30 BCEDHM Cc1ccc(C(=O)N[C@@H]2CCN([O-])C2=O)c(C)n1 ZINC000816690811 586756019 /nfs/dbraw/zinc/75/60/19/586756019.db2.gz DHXIKOHDEPDFCW-SNVBAGLBSA-N -1 3 249.270 0.418 20 30 BCEDHM CCCSCC(=O)N[C@H]1CCN([O-])C1=O ZINC000816692092 586756214 /nfs/dbraw/zinc/75/62/14/586756214.db2.gz GMGHAKJEJUZSSF-ZETCQYMHSA-N -1 3 232.305 0.236 20 30 BCEDHM C/C=C(\CC)C(=O)N[C@H]1CCN([O-])C1=O ZINC000816691068 586756218 /nfs/dbraw/zinc/75/62/18/586756218.db2.gz 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/nfs/dbraw/zinc/30/79/86/591307986.db2.gz RBRIFDJOLDCIHL-LURJTMIESA-N -1 3 243.288 0.507 20 30 BCEDHM C=CC[C@@H](Sc1n[n-]c(CO)n1)C(=O)OC ZINC000882158321 591308284 /nfs/dbraw/zinc/30/82/84/591308284.db2.gz RBRIFDJOLDCIHL-ZCFIWIBFSA-N -1 3 243.288 0.507 20 30 BCEDHM C=C(C)C[C@@H]([N-]S(=O)(=O)CC)C(=O)OCC ZINC000882645315 591405807 /nfs/dbraw/zinc/40/58/07/591405807.db2.gz YVFKEIKJYCPJSW-SECBINFHSA-N -1 3 249.332 0.824 20 30 BCEDHM C=CCO[N-]C(=O)c1cn(C)nc1OC ZINC000883971983 591786706 /nfs/dbraw/zinc/78/67/06/591786706.db2.gz UTBFBTAPPVZHSO-UHFFFAOYSA-N -1 3 211.221 0.276 20 30 BCEDHM COC[C@@H](C#N)OC(=O)c1cccc2nn[n-]c21 ZINC000800208915 591838789 /nfs/dbraw/zinc/83/87/89/591838789.db2.gz QLQOXELOPCBFMV-SSDOTTSWSA-N -1 3 246.226 0.653 20 30 BCEDHM COC[C@@H](C#N)OC(=O)c1cccc2[n-]nnc21 ZINC000800208915 591838791 /nfs/dbraw/zinc/83/87/91/591838791.db2.gz QLQOXELOPCBFMV-SSDOTTSWSA-N -1 3 246.226 0.653 20 30 BCEDHM COC[C@@H](C#N)OC(=O)c1cccc2n[n-]nc21 ZINC000800208915 591838795 /nfs/dbraw/zinc/83/87/95/591838795.db2.gz QLQOXELOPCBFMV-SSDOTTSWSA-N -1 3 246.226 0.653 20 30 BCEDHM C#CC[C@H]1CCN(c2nc3nncc-3c(O)[n-]2)C1 ZINC000884594002 591990952 /nfs/dbraw/zinc/99/09/52/591990952.db2.gz XTIMBRBQLIFTMP-QMMMGPOBSA-N -1 3 243.270 0.908 20 30 BCEDHM N#CCCCS(=O)(=O)[N-]C(CF)CF ZINC000885418111 592077084 /nfs/dbraw/zinc/07/70/84/592077084.db2.gz KBXKMVQLEAXMSU-UHFFFAOYSA-N -1 3 226.248 0.517 20 30 BCEDHM C=CCCS(=O)(=O)[N-]C(CF)CF ZINC000885417227 592077525 /nfs/dbraw/zinc/07/75/25/592077525.db2.gz WRFXCLWIFICBBY-UHFFFAOYSA-N -1 3 213.249 0.790 20 30 BCEDHM N#CCOc1ccc(-c2nnn[n-]2)c(F)c1 ZINC000737697190 598547874 /nfs/dbraw/zinc/54/78/74/598547874.db2.gz XVGDFFLQLLZNFQ-UHFFFAOYSA-N -1 3 219.179 0.908 20 30 BCEDHM N#CCOc1ccc(-c2nn[n-]n2)c(F)c1 ZINC000737697190 598547876 /nfs/dbraw/zinc/54/78/76/598547876.db2.gz XVGDFFLQLLZNFQ-UHFFFAOYSA-N -1 3 219.179 0.908 20 30 BCEDHM N#CC(C(=O)CCNC(=O)[O-])c1ccccn1 ZINC000739074791 599798373 /nfs/dbraw/zinc/79/83/73/599798373.db2.gz LTIHVBFUDIAONW-MRVPVSSYSA-N -1 3 233.227 0.916 20 30 BCEDHM CC#CCN1CCC[C@@H](CNC(=O)[O-])C1 ZINC000738503557 603327891 /nfs/dbraw/zinc/32/78/91/603327891.db2.gz RYEBFDDMOWEYPW-JTQLQIEISA-N -1 3 210.277 0.989 20 30 BCEDHM CC#CCN1CC[C@@H](NC(=O)[O-])[C@H](C)C1 ZINC000738502462 603347537 /nfs/dbraw/zinc/34/75/37/603347537.db2.gz DQPRXHMNYOXFLT-NXEZZACHSA-N -1 3 210.277 0.988 20 30 BCEDHM CC(=NNC(=N)N)c1ccc(C(=O)[O-])cc1 ZINC000390206254 604631764 /nfs/dbraw/zinc/63/17/64/604631764.db2.gz SLZWIZAFFHPEPS-UHFFFAOYSA-N -1 3 220.232 0.592 20 30 BCEDHM C=CCNC(=O)c1cc(-c2nnn[n-]2)c[nH]1 ZINC000819751155 606245814 /nfs/dbraw/zinc/24/58/14/606245814.db2.gz SHPSZRPDNKGRIC-UHFFFAOYSA-N -1 3 218.220 0.111 20 30 BCEDHM C=CCNC(=O)c1cc(-c2nn[n-]n2)c[nH]1 ZINC000819751155 606245815 /nfs/dbraw/zinc/24/58/15/606245815.db2.gz SHPSZRPDNKGRIC-UHFFFAOYSA-N -1 3 218.220 0.111 20 30 BCEDHM N#CCCCNc1ccc(-c2nnn[n-]2)nc1 ZINC000826381585 609589029 /nfs/dbraw/zinc/58/90/29/609589029.db2.gz RAUVMHURJGUNON-UHFFFAOYSA-N -1 3 229.247 0.977 20 30 BCEDHM N#CCCCNc1ccc(-c2nn[n-]n2)nc1 ZINC000826381585 609589032 /nfs/dbraw/zinc/58/90/32/609589032.db2.gz RAUVMHURJGUNON-UHFFFAOYSA-N -1 3 229.247 0.977 20 30 BCEDHM N#CCCNC(=O)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000427608127 635841984 /nfs/dbraw/zinc/84/19/84/635841984.db2.gz WKKSPUPSPZMLAJ-UHFFFAOYSA-N -1 3 243.222 0.214 20 30 BCEDHM Cn1ncc(C([O-])=C(C#N)c2ccccn2)n1 ZINC000304326993 635938968 /nfs/dbraw/zinc/93/89/68/635938968.db2.gz GVLMHRPHVHDCMP-MRVPVSSYSA-N -1 3 227.227 0.700 20 30 BCEDHM C[C@H](C#N)OC(=O)CNC(=O)c1ccc([O-])cc1 ZINC000727542049 636145982 /nfs/dbraw/zinc/14/59/82/636145982.db2.gz KOKKUUZIUUXZDQ-MRVPVSSYSA-N -1 3 248.238 0.577 20 30 BCEDHM CCCCN([O-])C(=O)[C@@H]1COC(=O)N1 ZINC000904215869 637390907 /nfs/dbraw/zinc/39/09/07/637390907.db2.gz ODBQDYOUXOGSBD-LURJTMIESA-N -1 3 202.210 0.113 20 30 BCEDHM CCCCN([O-])C(=O)C[C@H]1CCNC1=O ZINC000904216192 637393307 /nfs/dbraw/zinc/39/33/07/637393307.db2.gz ZPWLXLHOBFBBHL-MRVPVSSYSA-N -1 3 214.265 0.531 20 30 BCEDHM COc1cccc([O-])c1C(=O)N1CC(C#N)C1 ZINC000908398967 638695601 /nfs/dbraw/zinc/69/56/01/638695601.db2.gz LPYZWCJEXZDJDT-UHFFFAOYSA-N -1 3 232.239 0.996 20 30 BCEDHM C=CCC[C@@H](NC(=O)CN(CC)CC)C(=O)[O-] ZINC000909718732 639210027 /nfs/dbraw/zinc/21/00/27/639210027.db2.gz RVIZNGCTNGUENK-SNVBAGLBSA-N -1 3 242.319 0.864 20 30 BCEDHM C=CCC[C@H](NC(=O)CN(CC)CC)C(=O)[O-] ZINC000909718731 639210720 /nfs/dbraw/zinc/21/07/20/639210720.db2.gz RVIZNGCTNGUENK-JTQLQIEISA-N -1 3 242.319 0.864 20 30 BCEDHM C=CCN(CC(=O)[O-])c1ccnc(CO)c1 ZINC000910396715 639438367 /nfs/dbraw/zinc/43/83/67/639438367.db2.gz ZPLAZADCEAAWJW-UHFFFAOYSA-N -1 3 222.244 0.651 20 30 BCEDHM C=C[C@H](C)O[N-]C(=O)[C@H]1[C@@H]2C(=O)CC[C@H]12 ZINC000911903024 639884368 /nfs/dbraw/zinc/88/43/68/639884368.db2.gz LHGPFAAFZJATJO-ZRUAGYDASA-N -1 3 209.245 0.834 20 30 BCEDHM C=CCCO[N-]C(=O)[C@]1(C)C[C@@H](O)CN1C ZINC000912627447 640144912 /nfs/dbraw/zinc/14/49/12/640144912.db2.gz DRYDOTIGUPRVRG-KOLCDFICSA-N -1 3 228.292 0.065 20 30 BCEDHM Cc1nc2c(c(=O)[n-]1)CN(C[C@H](O)CC#N)C2 ZINC000931312890 640152047 /nfs/dbraw/zinc/15/20/47/640152047.db2.gz AETZLYPIKKGRAP-MRVPVSSYSA-N -1 3 234.259 0.081 20 30 BCEDHM C#C[C@H](C)NC(=O)c1cccc(O)c1[O-] ZINC000166861896 640682365 /nfs/dbraw/zinc/68/23/65/640682365.db2.gz VURYZWQCSSZHBL-ZETCQYMHSA-N -1 3 205.213 0.849 20 30 BCEDHM C=CCOC(=O)[C@H]([N-]S(C)(=O)=O)C(C)(C)C ZINC000152330572 641558676 /nfs/dbraw/zinc/55/86/76/641558676.db2.gz VVWCZPAUCPJDNC-QMMMGPOBSA-N -1 3 249.332 0.680 20 30 BCEDHM C=CCOC(=O)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000732340821 641830140 /nfs/dbraw/zinc/83/01/40/641830140.db2.gz MQWPXACJGDCQCK-UHFFFAOYSA-N -1 3 231.207 0.913 20 30 BCEDHM C#CCN1CC[C@H](NC(=O)c2ccccc2[O-])C1 ZINC001010248520 642853942 /nfs/dbraw/zinc/85/39/42/642853942.db2.gz JXWHBBRDDPLUTB-NSHDSACASA-N -1 3 244.294 0.830 20 30 BCEDHM C#C[C@@H](C)NC(=O)c1nnc2ccccc2c1[O-] ZINC000186002889 643422543 /nfs/dbraw/zinc/42/25/43/643422543.db2.gz 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CC[C@H](C)Cn1c(N)nc(C#N)c1-c1nnn[n-]1 ZINC000825066876 587302376 /nfs/dbraw/zinc/30/23/76/587302376.db2.gz FPNQTGGMVFGCME-LURJTMIESA-N -1 3 246.278 0.563 20 30 BCEDHM CC(C#N)C(=O)NC1(CC(=O)[O-])CCOCC1 ZINC000825966762 587347090 /nfs/dbraw/zinc/34/70/90/587347090.db2.gz MOIORRMHXPGUBI-MRVPVSSYSA-N -1 3 240.259 0.286 20 30 BCEDHM CC(C#N)C(=O)NC1(CC(=O)[O-])CCC1 ZINC000825966415 587347100 /nfs/dbraw/zinc/34/71/00/587347100.db2.gz CALFOCVCXXBWAG-SSDOTTSWSA-N -1 3 210.233 0.660 20 30 BCEDHM CC(C#N)C(=O)N[C@@](C)(C(=O)[O-])C1CC1 ZINC000825967267 587347619 /nfs/dbraw/zinc/34/76/19/587347619.db2.gz SEZPIMHXQHAPBX-QUBYGPBYSA-N -1 3 210.233 0.516 20 30 BCEDHM N#C[C@H](NC(=O)Cc1cncc([O-])c1)C1CC1 ZINC000826936640 587366098 /nfs/dbraw/zinc/36/60/98/587366098.db2.gz BGBPYSCHZBMHAG-NSHDSACASA-N -1 3 231.255 0.748 20 30 BCEDHM CC(C)OC[C@@H](C(=O)[O-])N(C)C(=O)C(C)C#N ZINC000826995672 587367444 /nfs/dbraw/zinc/36/74/44/587367444.db2.gz MDKHGXKWBVAQMJ-IUCAKERBSA-N -1 3 242.275 0.483 20 30 BCEDHM 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