smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[NH2+]CC(=O)Nc1cc(Cl)ccc1Br ZINC000088122726 185240175 /nfs/dbraw/zinc/24/01/75/185240175.db2.gz NKCXVOVSLRADGJ-UHFFFAOYSA-N 1 1 301.571 2.264 10 30 DEEEMO Cc1[nH+]ccn1C[C@@H]1CCCN1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000613163848 362024840 /nfs/dbraw/zinc/02/48/40/362024840.db2.gz VPDZHFZVDVSPJG-SOUVJXGZSA-N 1 1 301.394 2.058 10 30 DEEEMO CN(CCC#N)c1ccc(C[NH2+][C@@H]2CCCn3ncnc32)cc1 ZINC000176802647 529870296 /nfs/dbraw/zinc/87/02/96/529870296.db2.gz XZFHRSBUSPDUNF-MRXNPFEDSA-N 1 1 310.405 2.253 10 30 DEEEMO C=CC(C)(C)CCNC(=O)C(=O)N(C)[C@@H]1CC[N@H+](CC)[C@@H](C)C1 ZINC000625525065 365814528 /nfs/dbraw/zinc/81/45/28/365814528.db2.gz QGYXDODJNDCWJO-LSDHHAIUSA-N 1 1 323.481 2.036 10 30 DEEEMO COc1ccc(C#CCO)c(C[N@H+]2CCS[C@@H](C)[C@@H]2C)c1 ZINC000133773254 186010773 /nfs/dbraw/zinc/01/07/73/186010773.db2.gz PSPKEZOVBMZFRM-KBPBESRZSA-N 1 1 305.443 2.365 10 30 DEEEMO C=CCOc1cccnc1C(=O)NC[C@@H]1CC[N@@H+]1C(C)(C)C ZINC000617010216 362994415 /nfs/dbraw/zinc/99/44/15/362994415.db2.gz KZEUBNFVKYIJFI-ZDUSSCGKSA-N 1 1 303.406 2.249 10 30 DEEEMO N#Cc1ccc(NC(=O)CCN2CC[N@H+]3CCCC[C@@H]3C2)cc1 ZINC000172800656 198150647 /nfs/dbraw/zinc/15/06/47/198150647.db2.gz XVUIRMPTCBOIKY-QGZVFWFLSA-N 1 1 312.417 2.057 10 30 DEEEMO N#Cc1ccc(NC(=O)CC[N@@H+]2CCN3CCCC[C@@H]3C2)cc1 ZINC000172800656 198150649 /nfs/dbraw/zinc/15/06/49/198150649.db2.gz XVUIRMPTCBOIKY-QGZVFWFLSA-N 1 1 312.417 2.057 10 30 DEEEMO N#Cc1ccc(NC(=O)CC[N@H+]2CCN3CCCC[C@@H]3C2)cc1 ZINC000172800656 198150651 /nfs/dbraw/zinc/15/06/51/198150651.db2.gz XVUIRMPTCBOIKY-QGZVFWFLSA-N 1 1 312.417 2.057 10 30 DEEEMO C[C@@H]1C[N@H+]2CCC[C@@H]2CN1Cc1nnc(-c2ccc(C#N)cc2)o1 ZINC000173652860 198236281 /nfs/dbraw/zinc/23/62/81/198236281.db2.gz BUXCLJAADFBLNG-CZUORRHYSA-N 1 1 323.400 2.277 10 30 DEEEMO C=C(C)CN(CC)C(=O)C[N@H+]1[C@H](C)[C@H](C(=O)OCC)CC[C@@H]1C ZINC000595559397 358484320 /nfs/dbraw/zinc/48/43/20/358484320.db2.gz OCXYQONGDULIAW-ARFHVFGLSA-N 1 1 324.465 2.463 10 30 DEEEMO CC[C@H]1CN(CC#Cc2cccc(Cl)c2)CC[N@H+]1C[C@H](C)O ZINC000246382907 356313225 /nfs/dbraw/zinc/31/32/25/356313225.db2.gz IKQYGYWOTUZNQE-YJBOKZPZSA-N 1 1 320.864 2.469 10 30 DEEEMO C[N@@H+](CC1CC1)C[C@H]1CN(c2cccc(F)c2C#N)CCO1 ZINC000328655608 356466974 /nfs/dbraw/zinc/46/69/74/356466974.db2.gz YNTZSXRQURLSPC-AWEZNQCLSA-N 1 1 303.381 2.244 10 30 DEEEMO C=C[C@@H](NC[C@]1(C)CCC[N@H+]1Cc1ccccc1)C(=O)OC ZINC000397890203 356719168 /nfs/dbraw/zinc/71/91/68/356719168.db2.gz FWEKQIMGAHXLKM-AEFFLSMTSA-N 1 1 302.418 2.358 10 30 DEEEMO C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CCc2ccccc2[C@H](C)C1 ZINC000593094843 358008286 /nfs/dbraw/zinc/00/82/86/358008286.db2.gz IOAJSLSTFDBLCM-KGLIPLIRSA-N 1 1 315.417 2.049 10 30 DEEEMO C=CCOCC[N@@H+]1CCC[C@@H](c2ncc(C(=O)OC)s2)C1 ZINC000595912675 358579068 /nfs/dbraw/zinc/57/90/68/358579068.db2.gz OWZBISMDFBGWOV-GFCCVEGCSA-N 1 1 310.419 2.312 10 30 DEEEMO C=CC[C@H]1CC[N@@H+](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C1 ZINC000599526807 359516562 /nfs/dbraw/zinc/51/65/62/359516562.db2.gz TZMZTAVXDXEYAU-LBPRGKRZSA-N 1 1 319.361 2.440 10 30 DEEEMO C=CC[C@H]1CC[N@H+](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C1 ZINC000599526807 359516566 /nfs/dbraw/zinc/51/65/66/359516566.db2.gz TZMZTAVXDXEYAU-LBPRGKRZSA-N 1 1 319.361 2.440 10 30 DEEEMO C[C@@H]1CC[C@](CO)([N@@H+](C)CC(=O)Nc2sccc2C#N)C1 ZINC000187897066 200173114 /nfs/dbraw/zinc/17/31/14/200173114.db2.gz IVDMPHSGFVSBCE-ABAIWWIYSA-N 1 1 307.419 2.041 10 30 DEEEMO C#CCOc1ccccc1NC(=O)N1CC[N@H+]2CCCC[C@H]2C1 ZINC000188106167 200195329 /nfs/dbraw/zinc/19/53/29/200195329.db2.gz XAFUDNPAHOTZHD-HNNXBMFYSA-N 1 1 313.401 2.401 10 30 DEEEMO CC[N@H+]1CC[C@H](N(C)C(=O)c2ccc(C#N)c(O)c2)[C@H](C)C1 ZINC000188705718 200291181 /nfs/dbraw/zinc/29/11/81/200291181.db2.gz BJGHDIUJUIBPKU-DOMZBBRYSA-N 1 1 301.390 2.066 10 30 DEEEMO COc1cc(C#N)ccc1OCC[N@H+]1CC[C@@H](C)[C@@H](OC)C1 ZINC000189259755 200371566 /nfs/dbraw/zinc/37/15/66/200371566.db2.gz WJFGXSVZLWTAJX-DYVFJYSZSA-N 1 1 304.390 2.302 10 30 DEEEMO C=C(C)CN(C)C(=O)NC[C@@H]1CC[N@H+]1Cc1ccc(OC)cc1 ZINC000624586429 365481306 /nfs/dbraw/zinc/48/13/06/365481306.db2.gz QOICYWBWBWOPIW-INIZCTEOSA-N 1 1 317.433 2.487 10 30 DEEEMO C=C(C)CN(C)C(=O)NC[C@@H]1CC[N@@H+]1Cc1ccc(OC)cc1 ZINC000624586429 365481316 /nfs/dbraw/zinc/48/13/16/365481316.db2.gz QOICYWBWBWOPIW-INIZCTEOSA-N 1 1 317.433 2.487 10 30 DEEEMO C=CCN(C)C(=O)NC[C@@H]1CC[N@H+]1Cc1ccc(OC)cc1 ZINC000624587538 365481948 /nfs/dbraw/zinc/48/19/48/365481948.db2.gz NKHURVYTGIZCAW-HNNXBMFYSA-N 1 1 303.406 2.097 10 30 DEEEMO C=CCN(C)C(=O)NC[C@@H]1CC[N@@H+]1Cc1ccc(OC)cc1 ZINC000624587538 365481952 /nfs/dbraw/zinc/48/19/52/365481952.db2.gz NKHURVYTGIZCAW-HNNXBMFYSA-N 1 1 303.406 2.097 10 30 DEEEMO C[C@H]1C[N@@H+](Cc2ccccc2)C[C@H]1NC(=O)c1ccc(C#N)n1C ZINC000450638940 242048732 /nfs/dbraw/zinc/04/87/32/242048732.db2.gz UWRFIFQLNHZXPQ-WMLDXEAASA-N 1 1 322.412 2.147 10 30 DEEEMO CSC1(C#N)CC[NH+]([C@H]2CCC[C@@H](S(C)(=O)=O)C2)CC1 ZINC000094636526 193387133 /nfs/dbraw/zinc/38/71/33/193387133.db2.gz GNGDOUHTVSQNMA-QWHCGFSZSA-N 1 1 316.492 2.063 10 30 DEEEMO C[C@@H]1C[N@H+]2CCCC[C@@H]2CN1Cc1cc(C#CCO)cs1 ZINC000094441012 193369698 /nfs/dbraw/zinc/36/96/98/193369698.db2.gz PVYFUMJLNADQHP-GDBMZVCRSA-N 1 1 304.459 2.151 10 30 DEEEMO C[C@@H]1CN2CCCC[C@@H]2C[N@@H+]1Cc1cc(C#CCO)cs1 ZINC000094441012 193369700 /nfs/dbraw/zinc/36/97/00/193369700.db2.gz PVYFUMJLNADQHP-GDBMZVCRSA-N 1 1 304.459 2.151 10 30 DEEEMO C[C@@H]1CN2CCCC[C@@H]2C[N@H+]1Cc1cc(C#CCO)cs1 ZINC000094441012 193369701 /nfs/dbraw/zinc/36/97/01/193369701.db2.gz PVYFUMJLNADQHP-GDBMZVCRSA-N 1 1 304.459 2.151 10 30 DEEEMO Cc1oc(NC(=O)CN(C)[C@@H]2CC[N@@H+](C)[C@H](C)C2)c(C#N)c1C ZINC000157179181 197168625 /nfs/dbraw/zinc/16/86/25/197168625.db2.gz MXVPFTCSCUHYNP-BXUZGUMPSA-N 1 1 318.421 2.121 10 30 DEEEMO C=CCO[C@@H]1C[N@@H+](Cc2cccnc2OC)[C@H]2CCCO[C@@H]12 ZINC000247882927 257115608 /nfs/dbraw/zinc/11/56/08/257115608.db2.gz QOTHVXOXYFNIGK-ARFHVFGLSA-N 1 1 304.390 2.025 10 30 DEEEMO C=CCO[C@@H]1C[N@H+](Cc2cccnc2OC)[C@H]2CCCO[C@@H]12 ZINC000247882927 257115609 /nfs/dbraw/zinc/11/56/09/257115609.db2.gz QOTHVXOXYFNIGK-ARFHVFGLSA-N 1 1 304.390 2.025 10 30 DEEEMO N#Cc1cccc(C[N@H+]2CC[C@@H]3[C@H]2CCN3c2ncccn2)c1 ZINC000503720920 257208623 /nfs/dbraw/zinc/20/86/23/257208623.db2.gz XQKSLYCJCSEQCJ-IAGOWNOFSA-N 1 1 305.385 2.201 10 30 DEEEMO C[C@H]1C[N@H+](C2CCN(Cc3ccc(C#N)s3)CC2)CCO1 ZINC000121776120 195345307 /nfs/dbraw/zinc/34/53/07/195345307.db2.gz RMYIURULGAUFGO-ZDUSSCGKSA-N 1 1 305.447 2.305 10 30 DEEEMO C[C@H]1CN(C2CC[NH+](Cc3ccc(C#N)s3)CC2)CCO1 ZINC000121776120 195345308 /nfs/dbraw/zinc/34/53/08/195345308.db2.gz RMYIURULGAUFGO-ZDUSSCGKSA-N 1 1 305.447 2.305 10 30 DEEEMO C[C@H](C[NH+]1CCCCCC1)NC(=O)c1ccc(C#N)c(O)c1 ZINC000189222863 145024135 /nfs/dbraw/zinc/02/41/35/145024135.db2.gz RFEXZFPOUKBHBV-CYBMUJFWSA-N 1 1 301.390 2.258 10 30 DEEEMO CC[C@@H]1C[N@H+]2CCC[C@H]2CN1C(=O)NCc1ccc(C#N)cc1 ZINC000246441810 145102637 /nfs/dbraw/zinc/10/26/37/145102637.db2.gz UEJWCGQZSJDVDQ-SJORKVTESA-N 1 1 312.417 2.326 10 30 DEEEMO N#Cc1ccccc1NC(=O)CC[N@H+]1CC[C@@H]2OCCC[C@H]2C1 ZINC000246501463 145104999 /nfs/dbraw/zinc/10/49/99/145104999.db2.gz FBJOQDZFKDGSTI-RDJZCZTQSA-N 1 1 313.401 2.388 10 30 DEEEMO C[C@H](Oc1ccccc1C#N)C(=O)N(C)[C@H]1CC[N@@H+](C)C[C@H]1C ZINC000247303405 145132541 /nfs/dbraw/zinc/13/25/41/145132541.db2.gz HBLSATPLBSKVOD-YCPHGPKFSA-N 1 1 315.417 2.124 10 30 DEEEMO CC[N@H+]1CC[C@@H](N(C)C(=O)c2ccc(C#N)c(C)n2)[C@@H](C)C1 ZINC000247433852 145137136 /nfs/dbraw/zinc/13/71/36/145137136.db2.gz OWJKSUZXFOAQRQ-BLLLJJGKSA-N 1 1 300.406 2.064 10 30 DEEEMO N#Cc1ccc([C@H](O)C[N@H+]2CCCN(c3ccccn3)CC2)cc1 ZINC000248866108 145170490 /nfs/dbraw/zinc/17/04/90/145170490.db2.gz HUPVGNQFURATKZ-GOSISDBHSA-N 1 1 322.412 2.199 10 30 DEEEMO N#Cc1ccc(NC(=O)C[N@@H+]2CC[C@]3(O)CCCC[C@@H]3C2)cc1 ZINC000127957305 401757237 /nfs/dbraw/zinc/75/72/37/401757237.db2.gz PSLLQUUJPAZKCS-CRAIPNDOSA-N 1 1 313.401 2.124 10 30 DEEEMO N#Cc1ccc(NC(=O)C[N@H+]2CC[C@]3(O)CCCC[C@@H]3C2)cc1 ZINC000127957305 401757238 /nfs/dbraw/zinc/75/72/38/401757238.db2.gz PSLLQUUJPAZKCS-CRAIPNDOSA-N 1 1 313.401 2.124 10 30 DEEEMO CC[N@H+]1CC[C@@H](N(C)C(=O)COc2ccccc2C#N)[C@H](C)C1 ZINC000076485481 401796521 /nfs/dbraw/zinc/79/65/21/401796521.db2.gz CDVLQYFXAZLXDU-GDBMZVCRSA-N 1 1 315.417 2.126 10 30 DEEEMO C=CCCO[C@@H](C)C(=O)NC1CCN(c2cccc(C)[nH+]2)CC1 ZINC000116670428 401856369 /nfs/dbraw/zinc/85/63/69/401856369.db2.gz DHFZRXCOAJXIGM-HNNXBMFYSA-N 1 1 317.433 2.456 10 30 DEEEMO C#CCNC(=O)[C@H](C)[NH2+][C@@H](C)c1ccccc1Br ZINC000119234212 401935038 /nfs/dbraw/zinc/93/50/38/401935038.db2.gz LPUKDIMPJYPVJQ-QWRGUYRKSA-N 1 1 309.207 2.238 10 30 DEEEMO COCC[N@H+]1CCC[C@H]1CNC(=O)Nc1cc(C#N)ccc1C ZINC000118017229 401889025 /nfs/dbraw/zinc/88/90/25/401889025.db2.gz KZFUJIGPLLAUEK-HNNXBMFYSA-N 1 1 316.405 2.099 10 30 DEEEMO C=CCC[C@H](O)C[NH2+]Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000036160633 401903204 /nfs/dbraw/zinc/90/32/04/401903204.db2.gz JBZYYHAWKVUSTE-ZDUSSCGKSA-N 1 1 318.333 2.062 10 30 DEEEMO C=CCC[C@@H](O)C[NH2+]Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000036160637 401903332 /nfs/dbraw/zinc/90/33/32/401903332.db2.gz JBZYYHAWKVUSTE-CYBMUJFWSA-N 1 1 318.333 2.062 10 30 DEEEMO C=CCOc1ccc(C[N@@H+]2CCC[C@@H](NC(C)=O)C2)cc1OC ZINC000153886673 402177382 /nfs/dbraw/zinc/17/73/82/402177382.db2.gz FQSNEQFOKMHBAF-MRXNPFEDSA-N 1 1 318.417 2.361 10 30 DEEEMO C=CCOc1ccc(C[N@H+]2CCC[C@@H](NC(C)=O)C2)cc1OC ZINC000153886673 402177385 /nfs/dbraw/zinc/17/73/85/402177385.db2.gz FQSNEQFOKMHBAF-MRXNPFEDSA-N 1 1 318.417 2.361 10 30 DEEEMO CCc1[nH+]ccn1[C@H]1CCCN(C(=O)c2ccc(C#N)cn2)C1 ZINC000107596644 402235873 /nfs/dbraw/zinc/23/58/73/402235873.db2.gz XIQXCKYZMLTDQG-AWEZNQCLSA-N 1 1 309.373 2.189 10 30 DEEEMO N#Cc1ccccc1-c1ccc(C[N@@H+]2C[C@H](O)C[C@@H]2CO)cc1 ZINC000184731579 402296185 /nfs/dbraw/zinc/29/61/85/402296185.db2.gz VRKZVHFAGNBVLQ-QZTJIDSGSA-N 1 1 308.381 2.153 10 30 DEEEMO CCN(C[C@H](C)C#N)C(=O)C[N@H+](CC)CCc1nccs1 ZINC000159149396 402318588 /nfs/dbraw/zinc/31/85/88/402318588.db2.gz TZUAGEISEGAVMF-CYBMUJFWSA-N 1 1 308.451 2.016 10 30 DEEEMO CCN(C[C@H](C)C#N)C(=O)C[N@@H+](CC)CCc1nccs1 ZINC000159149396 402318591 /nfs/dbraw/zinc/31/85/91/402318591.db2.gz TZUAGEISEGAVMF-CYBMUJFWSA-N 1 1 308.451 2.016 10 30 DEEEMO CC[C@H]1CN(CC#Cc2ccc(Cl)cc2)CC[N@H+]1C[C@@H](C)O ZINC000177130470 402372845 /nfs/dbraw/zinc/37/28/45/402372845.db2.gz XHHXQWONFXXPOY-QAPCUYQASA-N 1 1 320.864 2.469 10 30 DEEEMO C=CC[N@@H+](Cc1ccc(OC)cc1)C[C@@H](C)CS(C)(=O)=O ZINC000163074392 402440996 /nfs/dbraw/zinc/44/09/96/402440996.db2.gz COHIRHMCRIUSLA-CQSZACIVSA-N 1 1 311.447 2.364 10 30 DEEEMO C=CC[N@H+](Cc1ccc(OC)cc1)C[C@@H](C)CS(C)(=O)=O ZINC000163074392 402440997 /nfs/dbraw/zinc/44/09/97/402440997.db2.gz COHIRHMCRIUSLA-CQSZACIVSA-N 1 1 311.447 2.364 10 30 DEEEMO C=C(C)CN(CC)C(=O)C[N@H+]1CC[C@@H](C(=O)OC(C)(C)C)C1 ZINC000178528636 402507899 /nfs/dbraw/zinc/50/78/99/402507899.db2.gz YRQXNUYQBVTTJC-CQSZACIVSA-N 1 1 310.438 2.075 10 30 DEEEMO C[C@H](O)C[N@H+]1CCN(CC#Cc2cccc(Cl)c2)C[C@@H]1C ZINC000246387448 402528496 /nfs/dbraw/zinc/52/84/96/402528496.db2.gz IUGOTUYUFUXSGY-GJZGRUSLSA-N 1 1 306.837 2.078 10 30 DEEEMO C[C@H](NC(=O)c1cc(C#N)cn1C)[C@@H]1CCC[N@H+](C2CCC2)C1 ZINC000180864593 402628127 /nfs/dbraw/zinc/62/81/27/402628127.db2.gz FFLGSHZQVCZYSR-DZGCQCFKSA-N 1 1 314.433 2.280 10 30 DEEEMO C=CCOc1ccccc1CNC(=O)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000171777567 402621260 /nfs/dbraw/zinc/62/12/60/402621260.db2.gz HPDPJDNBORYUOP-MRXNPFEDSA-N 1 1 315.417 2.241 10 30 DEEEMO N#Cc1ccc(NC(=O)CCN2CCC[N@H+](C3CC3)CC2)cc1 ZINC000172346058 402651849 /nfs/dbraw/zinc/65/18/49/402651849.db2.gz KFHHSPNXLFSNKN-UHFFFAOYSA-N 1 1 312.417 2.057 10 30 DEEEMO N#Cc1ccc(NC(=O)CC[N@@H+]2CCCN(C3CC3)CC2)cc1 ZINC000172346058 402651850 /nfs/dbraw/zinc/65/18/50/402651850.db2.gz KFHHSPNXLFSNKN-UHFFFAOYSA-N 1 1 312.417 2.057 10 30 DEEEMO N#Cc1ccc(NC(=O)CC[N@H+]2CCCN(C3CC3)CC2)cc1 ZINC000172346058 402651852 /nfs/dbraw/zinc/65/18/52/402651852.db2.gz KFHHSPNXLFSNKN-UHFFFAOYSA-N 1 1 312.417 2.057 10 30 DEEEMO CNC(=O)[C@@H]([NH2+]Cc1cc(C#N)ccc1Br)C(C)C ZINC000191821140 402694796 /nfs/dbraw/zinc/69/47/96/402694796.db2.gz ASRXVGGLELPWNC-ZDUSSCGKSA-N 1 1 324.222 2.181 10 30 DEEEMO C[N@@H+](CCCNC(=O)c1ccnc(C#N)c1)C1CCCCC1 ZINC000192546803 402736347 /nfs/dbraw/zinc/73/63/47/402736347.db2.gz SXDUUAQUNJEQOJ-UHFFFAOYSA-N 1 1 300.406 2.338 10 30 DEEEMO C=C(C)C[C@@H](C)C(=O)N1CCCC[C@@H](N2CC[NH+](C)CC2)C1 ZINC000184236989 402829340 /nfs/dbraw/zinc/82/93/40/402829340.db2.gz HRIOZLOHXYGUMQ-IAGOWNOFSA-N 1 1 307.482 2.217 10 30 DEEEMO C=CCOc1ccc(C[N@@H+]2CC[C@@H](C(=O)OC)C2)cc1OC ZINC000271089611 403262679 /nfs/dbraw/zinc/26/26/79/403262679.db2.gz KNALMOWXFKLDMC-CQSZACIVSA-N 1 1 305.374 2.255 10 30 DEEEMO C[N@H+]1CCC[C@@H]2CN(C(=O)N[C@H]3CC[C@@H](CC#N)C3)CC[C@@H]21 ZINC000334085575 403909538 /nfs/dbraw/zinc/90/95/38/403909538.db2.gz LWAYWDGOAOVEKI-FZKCQIBNSA-N 1 1 304.438 2.194 10 30 DEEEMO CS[C@@H](C)CNC(=O)NC[C@@H]1CC[N@@H+](C)[C@H]1c1cccnc1 ZINC000328629180 404120205 /nfs/dbraw/zinc/12/02/05/404120205.db2.gz OOQJEBSAWOBCPD-QEJZJMRPSA-N 1 1 322.478 2.330 10 30 DEEEMO C=CCn1c(-c2ccc[nH]2)nnc1N1C[C@H]2CCC[N@@H+]2C[C@@H]1C ZINC000290494132 404192382 /nfs/dbraw/zinc/19/23/82/404192382.db2.gz VHHWXRRZXKAQGQ-UONOGXRCSA-N 1 1 312.421 2.132 10 30 DEEEMO CC(C)[C@@H]1C[C@H]([NH+]=C([O-])N2CCC[C@H]2Cn2ccnc2)CCO1 ZINC000329136687 404241407 /nfs/dbraw/zinc/24/14/07/404241407.db2.gz HDPYOSCBYDGEDZ-PMPSAXMXSA-N 1 1 320.437 2.465 10 30 DEEEMO Cc1noc(C)c1C[C@H](C)NC(=O)N1CC[C@@H]2CC[N@@H+](C)C[C@H]21 ZINC000329245309 404278219 /nfs/dbraw/zinc/27/82/19/404278219.db2.gz AEUHKJWNEQYVAP-HZUKXOBISA-N 1 1 320.437 2.162 10 30 DEEEMO C=CCC[C@@H](NC(=O)CC[C@@H]1CCCC[N@H+]1C)C(=O)OCC ZINC000412401249 404284691 /nfs/dbraw/zinc/28/46/91/404284691.db2.gz 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C=CCCCS(=O)(=O)N[C@@H]1CC[N@H+](C)[C@H]1c1ccccc1 ZINC000292572416 403370155 /nfs/dbraw/zinc/37/01/55/403370155.db2.gz LHAAVAJBKWWDQP-CVEARBPZSA-N 1 1 308.447 2.317 10 30 DEEEMO CC(=O)Nc1ccn([C@@H]2CC[N@@H+](Cc3nc(C)ccc3O)C2)n1 ZINC000328623390 404117657 /nfs/dbraw/zinc/11/76/57/404117657.db2.gz JAWKAXWQWQUYHA-CYBMUJFWSA-N 1 1 315.377 2.347 10 30 DEEEMO CC(=O)Nc1ccn([C@H]2CC[N@@H+](C[C@H](O)c3ccccc3)C2)n1 ZINC000328626159 404117692 /nfs/dbraw/zinc/11/76/92/404117692.db2.gz LKVRMAGNXILXNT-HOTGVXAUSA-N 1 1 314.389 2.471 10 30 DEEEMO C[C@@H]1C[C@H](C(=O)NC[C@@H]2CCC[N@@H+](C)[C@H]2c2ccnn2C)CO1 ZINC000329049749 404212052 /nfs/dbraw/zinc/21/20/52/404212052.db2.gz WCXQETZRDDANDF-ORIJERBGSA-N 1 1 320.437 2.185 10 30 DEEEMO C=CCN1CCC([NH2+]Cc2cnnn2Cc2ccccc2)CC1 ZINC000291966029 404602713 /nfs/dbraw/zinc/60/27/13/404602713.db2.gz PXIYTEYXPVTEKN-UHFFFAOYSA-N 1 1 311.433 2.066 10 30 DEEEMO C=C(C)Cn1c(CC2CC2)nnc1N1C[C@H]2CCC[N@@H+]2C[C@H]1C ZINC000359248341 404787897 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C[N@@H+](Cc1ccccn1)[C@@H]1CCCN(c2cnc(C#N)cn2)CC1 ZINC000275469312 212354086 /nfs/dbraw/zinc/35/40/86/212354086.db2.gz AKOXDYODBNMEGP-QGZVFWFLSA-N 1 1 322.416 2.234 10 30 DEEEMO C=CC(C)(C)CCNC(=O)N[C@H]1CC[N@H+](C2CCN(C)CC2)C1 ZINC000623638352 365114184 /nfs/dbraw/zinc/11/41/84/365114184.db2.gz BDQQAGSVPOAHMX-HNNXBMFYSA-N 1 1 322.497 2.056 10 30 DEEEMO C=CC(C)(C)CCNC(=O)N[C@H]1CCN(C2CC[NH+](C)CC2)C1 ZINC000623638352 365114187 /nfs/dbraw/zinc/11/41/87/365114187.db2.gz BDQQAGSVPOAHMX-HNNXBMFYSA-N 1 1 322.497 2.056 10 30 DEEEMO Cc1cc(C#N)ccc1-c1nc([C@H]2C[N@H+]3CCC[C@@H]3CO2)no1 ZINC000274007437 211264904 /nfs/dbraw/zinc/26/49/04/211264904.db2.gz MTINEWOPPPZOBI-UKRRQHHQSA-N 1 1 310.357 2.452 10 30 DEEEMO CO[C@H]1C[C@@H](CN(C)c2c(C#N)cnc3ccccc32)[N@@H+](C)C1 ZINC000284535072 218067539 /nfs/dbraw/zinc/06/75/39/218067539.db2.gz LGNNSFNBPCJRLP-GJZGRUSLSA-N 1 1 310.401 2.262 10 30 DEEEMO N#Cc1cccc(S(=O)(=O)CC[N@@H+]2C[C@@H]3CCCC[C@@H]3C2)c1 ZINC000156830893 197143781 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N#Cc1ccc(NC(=O)C[N@H+]2CC[C@@]3(O)CCCC[C@@H]3C2)cc1 ZINC000127957565 401757185 /nfs/dbraw/zinc/75/71/85/401757185.db2.gz PSLLQUUJPAZKCS-QAPCUYQASA-N 1 1 313.401 2.124 10 30 DEEEMO Cn1cc([C@@H]2CC[N@@H+](CCC(=O)Nc3ccc(C#N)cc3)C2)cn1 ZINC000116311371 401848473 /nfs/dbraw/zinc/84/84/73/401848473.db2.gz MNAJUHUGHDLGMV-OAHLLOKOSA-N 1 1 323.400 2.110 10 30 DEEEMO C=CCOc1ccc(C(=O)N2CC[N@@H+](CCOC)[C@@H](C)C2)cc1 ZINC000117289383 401872986 /nfs/dbraw/zinc/87/29/86/401872986.db2.gz YVGXIYXVRKKASE-HNNXBMFYSA-N 1 1 318.417 2.044 10 30 DEEEMO C=CCOc1ccc(C(=O)N2CC[N@H+](CCOC)[C@@H](C)C2)cc1 ZINC000117289383 401872990 /nfs/dbraw/zinc/87/29/90/401872990.db2.gz YVGXIYXVRKKASE-HNNXBMFYSA-N 1 1 318.417 2.044 10 30 DEEEMO C[N@@H+](CC(=O)N(CCC#N)c1ccccc1)C[C@@H]1CCCO1 ZINC000052102655 402039480 /nfs/dbraw/zinc/03/94/80/402039480.db2.gz UVDSBNHPBFXLAO-INIZCTEOSA-N 1 1 301.390 2.044 10 30 DEEEMO C[N@H+](CC(=O)N(CCC#N)c1ccccc1)C[C@@H]1CCCO1 ZINC000052102655 402039481 /nfs/dbraw/zinc/03/94/81/402039481.db2.gz UVDSBNHPBFXLAO-INIZCTEOSA-N 1 1 301.390 2.044 10 30 DEEEMO CC[N@H+]1CCC[C@H]1CN(C)C(=O)Cc1cccc(OCC#N)c1 ZINC000120772439 402001181 /nfs/dbraw/zinc/00/11/81/402001181.db2.gz BQXJPENUJNKNSN-INIZCTEOSA-N 1 1 315.417 2.074 10 30 DEEEMO CC[N@H+]1CC[C@H](N(C)C(=O)c2ccccc2OCC#N)[C@H](C)C1 ZINC000122457734 402079597 /nfs/dbraw/zinc/07/95/97/402079597.db2.gz FTDCPAQADDXIMN-ZBFHGGJFSA-N 1 1 315.417 2.391 10 30 DEEEMO CN(c1cnc(C#N)cn1)[C@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000126127182 402265556 /nfs/dbraw/zinc/26/55/56/402265556.db2.gz AVNVOAKCGDVKLH-KRWDZBQOSA-N 1 1 307.401 2.449 10 30 DEEEMO C#CCOCCC(=O)NC[C@]1(C)CCC[N@H+]1Cc1ccccc1 ZINC000163410259 402449341 /nfs/dbraw/zinc/44/93/41/402449341.db2.gz IHRSYIRPCAEJPM-IBGZPJMESA-N 1 1 314.429 2.197 10 30 DEEEMO C=CCC(CC=C)C(=O)N1CCCC[C@H](N2CC[NH+](C)CC2)C1 ZINC000163023912 402439467 /nfs/dbraw/zinc/43/94/67/402439467.db2.gz QACOFDOYHJEHMC-SFHVURJKSA-N 1 1 319.493 2.383 10 30 DEEEMO N#CCCCOc1cccc(C[N@@H+]2CCO[C@@]3(CCOC3)C2)c1 ZINC000187532903 402503928 /nfs/dbraw/zinc/50/39/28/402503928.db2.gz QUTZAJQHTBZDGS-SFHVURJKSA-N 1 1 316.401 2.360 10 30 DEEEMO N#CCCCOc1cccc(C[N@H+]2CCO[C@@]3(CCOC3)C2)c1 ZINC000187532903 402503931 /nfs/dbraw/zinc/50/39/31/402503931.db2.gz QUTZAJQHTBZDGS-SFHVURJKSA-N 1 1 316.401 2.360 10 30 DEEEMO C=CCN(CCOC)C(=O)N[C@H]1CC[N@@H+](C)[C@H]1c1ccccc1 ZINC000189687665 402552052 /nfs/dbraw/zinc/55/20/52/402552052.db2.gz RHOSCUAOBRZWSI-IRXDYDNUSA-N 1 1 317.433 2.276 10 30 DEEEMO CC[C@H]1CN(Cc2ccc(C#N)cc2C)CC[N@H+]1C[C@H](C)O ZINC000249154597 402622403 /nfs/dbraw/zinc/62/24/03/402622403.db2.gz ZYDULGCNQIWYOI-YJBOKZPZSA-N 1 1 301.434 2.144 10 30 DEEEMO N#Cc1cccc(NC(=O)C[N@@H+]2CC[C@]3(O)CCCC[C@H]3C2)c1 ZINC000252644051 402659779 /nfs/dbraw/zinc/65/97/79/402659779.db2.gz NIQYXANCPDYWRN-MAUKXSAKSA-N 1 1 313.401 2.124 10 30 DEEEMO N#Cc1cccc(NC(=O)C[N@H+]2CC[C@]3(O)CCCC[C@H]3C2)c1 ZINC000252644051 402659780 /nfs/dbraw/zinc/65/97/80/402659780.db2.gz NIQYXANCPDYWRN-MAUKXSAKSA-N 1 1 313.401 2.124 10 30 DEEEMO C[C@H]([NH2+]C[C@@H](O)CN1CCCCC1)c1ccc(OCC#N)cc1 ZINC000181559132 402649776 /nfs/dbraw/zinc/64/97/76/402649776.db2.gz HDDBARRYIHFQBT-DOTOQJQBSA-N 1 1 317.433 2.086 10 30 DEEEMO N#Cc1ccc(CSCC(=O)N2CC[N@H+]3CCC[C@H]3C2)cc1 ZINC000195333212 402842546 /nfs/dbraw/zinc/84/25/46/402842546.db2.gz CTASRYVUFRQYKV-INIZCTEOSA-N 1 1 315.442 2.098 10 30 DEEEMO CC[C@H]1CN(c2cc(C(C)=O)ccc2C#N)CC[N@@H+]1CCOC ZINC000272490341 402943532 /nfs/dbraw/zinc/94/35/32/402943532.db2.gz KDKINCBPCPKIRT-KRWDZBQOSA-N 1 1 315.417 2.308 10 30 DEEEMO CC[C@H]1CN(c2cc(C(C)=O)ccc2C#N)CC[N@H+]1CCOC ZINC000272490341 402943533 /nfs/dbraw/zinc/94/35/33/402943533.db2.gz KDKINCBPCPKIRT-KRWDZBQOSA-N 1 1 315.417 2.308 10 30 DEEEMO C[C@]1(O)CCOC[C@H]1[C@H]1CCC[N@H+]1Cc1ccc(C#N)cc1 ZINC000284785358 403271697 /nfs/dbraw/zinc/27/16/97/403271697.db2.gz YPOGMYXZVVHUCS-KSZLIROESA-N 1 1 300.402 2.310 10 30 DEEEMO C#CCC(CC#C)C(=O)NCC[N@H+](C)Cc1ccc(F)cc1 ZINC000287651594 403643119 /nfs/dbraw/zinc/64/31/19/403643119.db2.gz 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CC(C)[C@H]1CCC[N@H+]1CCS(=O)(=O)c1cccc(C#N)c1 ZINC000158826367 197304801 /nfs/dbraw/zinc/30/48/01/197304801.db2.gz UWUDTCHYCGHPOY-MRXNPFEDSA-N 1 1 306.431 2.452 10 30 DEEEMO CC#CCC[NH2+][C@@H](CN)c1ccc(OC)c(Br)c1 ZINC000158417036 197270217 /nfs/dbraw/zinc/27/02/17/197270217.db2.gz GMGWSXQHXKDFPR-ZDUSSCGKSA-N 1 1 311.223 2.461 10 30 DEEEMO COc1cc(C[N@@H+]2C[C@]3(CCOC3)OC(C)(C)C2)ccc1C#N ZINC000368521098 133276682 /nfs/dbraw/zinc/27/66/82/133276682.db2.gz BMMWZUARRHWJMS-SFHVURJKSA-N 1 1 316.401 2.337 10 30 DEEEMO COc1cc(C[N@H+]2C[C@]3(CCOC3)OC(C)(C)C2)ccc1C#N ZINC000368521098 133276683 /nfs/dbraw/zinc/27/66/83/133276683.db2.gz BMMWZUARRHWJMS-SFHVURJKSA-N 1 1 316.401 2.337 10 30 DEEEMO C[C@H](CNCc1cnc2ccc(C#N)cn12)[N@@H+]1CCC[C@@H](C)C1 ZINC000246759992 145113410 /nfs/dbraw/zinc/11/34/10/145113410.db2.gz MWROTCXDSONHJC-HUUCEWRRSA-N 1 1 311.433 2.416 10 30 DEEEMO C[C@H](CNCc1cnc2ccc(C#N)cn12)[N@H+]1CCC[C@@H](C)C1 ZINC000246759992 145113411 /nfs/dbraw/zinc/11/34/11/145113411.db2.gz MWROTCXDSONHJC-HUUCEWRRSA-N 1 1 311.433 2.416 10 30 DEEEMO C[C@H](C(=O)Nc1ccccc1C#N)[N@H+]1CC[C@@H]2OCCC[C@H]2C1 ZINC000246898929 145118665 /nfs/dbraw/zinc/11/86/65/145118665.db2.gz VNQRTSQOCBADSN-KMFMINBZSA-N 1 1 313.401 2.386 10 30 DEEEMO Cc1cccc(NC[C@@H]2CCCN2C(=O)c2c[nH]c(C#N)c2)[nH+]1 ZINC000371500145 148110730 /nfs/dbraw/zinc/11/07/30/148110730.db2.gz LOWYQDDVBJTFKE-HNNXBMFYSA-N 1 1 309.373 2.307 10 30 DEEEMO C=CCCC[N@H+](C)CCC(=O)N1CCN(c2ccccn2)CC1 ZINC000076737143 401799677 /nfs/dbraw/zinc/79/96/77/401799677.db2.gz MMGCOAIXUPCNRQ-UHFFFAOYSA-N 1 1 316.449 2.018 10 30 DEEEMO C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CCC[C@@]2(CC=CCC2)C1 ZINC000114494479 401802300 /nfs/dbraw/zinc/80/23/00/401802300.db2.gz OSOQEWQNVBRUIW-YOEHRIQHSA-N 1 1 305.422 2.209 10 30 DEEEMO Cc1cc(C)c(C#N)c(N2CCC[N@H+](Cc3cnn(C)c3)CC2)n1 ZINC000115517481 401830545 /nfs/dbraw/zinc/83/05/45/401830545.db2.gz FALTYZGRLXUTDM-UHFFFAOYSA-N 1 1 324.432 2.016 10 30 DEEEMO C#CCNC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccccc1Br ZINC000119234407 401934936 /nfs/dbraw/zinc/93/49/36/401934936.db2.gz LPUKDIMPJYPVJQ-WDEREUQCSA-N 1 1 309.207 2.238 10 30 DEEEMO C=CCOc1ccc(C[N@@H+]2CC(=O)N[C@@H]3CCCC[C@@H]32)cc1 ZINC000092676517 402007247 /nfs/dbraw/zinc/00/72/47/402007247.db2.gz ABZLHYNZCVZHJX-SJORKVTESA-N 1 1 300.402 2.494 10 30 DEEEMO C=CCOc1ccc(C[N@H+]2CC(=O)N[C@@H]3CCCC[C@@H]32)cc1 ZINC000092676517 402007250 /nfs/dbraw/zinc/00/72/50/402007250.db2.gz ABZLHYNZCVZHJX-SJORKVTESA-N 1 1 300.402 2.494 10 30 DEEEMO CCC[N@H+](CC(=O)N[C@@](C)(C#N)C(C)C)C[C@@H]1CCCCO1 ZINC000106867194 402218541 /nfs/dbraw/zinc/21/85/41/402218541.db2.gz HRDYITHFKUSUSL-RDJZCZTQSA-N 1 1 309.454 2.322 10 30 DEEEMO C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)c1c(F)cc(C#N)cc1F ZINC000154787670 402232004 /nfs/dbraw/zinc/23/20/04/402232004.db2.gz BKIRVYGJOKKXNX-ZYHUDNBSSA-N 1 1 305.328 2.145 10 30 DEEEMO C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)Nc1ccc(F)c(C#N)c1 ZINC000177163650 402377350 /nfs/dbraw/zinc/37/73/50/402377350.db2.gz SCOKAHHYALJAND-BXUZGUMPSA-N 1 1 302.353 2.398 10 30 DEEEMO N#Cc1cccnc1-n1cc(N[C@H]2CC[N@H+]3CCC[C@@H]3C2)cn1 ZINC000185998493 402396255 /nfs/dbraw/zinc/39/62/55/402396255.db2.gz COMNPYCEOQNEHB-GOEBONIOSA-N 1 1 308.389 2.178 10 30 DEEEMO C#C[C@H](C)NC(=O)N[C@H]1CC[N@H+](C)[C@@H]1c1ccc(Cl)cc1 ZINC000185974002 402394058 /nfs/dbraw/zinc/39/40/58/402394058.db2.gz JPSBBGRTDUSRGB-TUKIKUTGSA-N 1 1 305.809 2.406 10 30 DEEEMO C#C[C@H](C)NC(=O)N[C@H]1CC[N@@H+](C)[C@@H]1c1ccc(Cl)cc1 ZINC000185974002 402394060 /nfs/dbraw/zinc/39/40/60/402394060.db2.gz JPSBBGRTDUSRGB-TUKIKUTGSA-N 1 1 305.809 2.406 10 30 DEEEMO Cn1cc(C#N)cc1C(=O)N[C@@H]1CC[N@@H+](C)[C@H]1c1ccccc1 ZINC000245695665 402479946 /nfs/dbraw/zinc/47/99/46/402479946.db2.gz YDDSNHBMNDILRR-WBVHZDCISA-N 1 1 308.385 2.072 10 30 DEEEMO C[C@@H](C#N)Oc1ccc(C[N@H+]2CCC[C@H](n3cncn3)C2)cc1 ZINC000179466189 402590657 /nfs/dbraw/zinc/59/06/57/402590657.db2.gz VIIFIQMEKYWBMX-HOCLYGCPSA-N 1 1 311.389 2.406 10 30 DEEEMO C[C@H]1CC(O)C[C@H](C)[NH+]1Cc1nnc(-c2ccc(C#N)cc2)o1 ZINC000191187705 402649380 /nfs/dbraw/zinc/64/93/80/402649380.db2.gz DTKXAAPLRLCMLM-RYUDHWBXSA-N 1 1 312.373 2.342 10 30 DEEEMO CNC(=O)[C@H]([NH2+]Cc1cc(C#N)ccc1Br)C(C)C ZINC000191821157 402694663 /nfs/dbraw/zinc/69/46/63/402694663.db2.gz ASRXVGGLELPWNC-CYBMUJFWSA-N 1 1 324.222 2.181 10 30 DEEEMO N#Cc1cc(C(=O)N[C@@H]2CCC[N@@H+](Cc3ccccc3)C2)ccn1 ZINC000192658393 402742934 /nfs/dbraw/zinc/74/29/34/402742934.db2.gz VVMCXIJHXUJUAN-QGZVFWFLSA-N 1 1 320.396 2.348 10 30 DEEEMO COc1ccc(C#N)cc1NC(=O)N1C[C@@H]2CCC[N@H+]2C[C@@H]1C ZINC000271345946 402860063 /nfs/dbraw/zinc/86/00/63/402860063.db2.gz GUOYMWOSYDEYFV-JSGCOSHPSA-N 1 1 314.389 2.267 10 30 DEEEMO C=C[C@@](C)(O)CC(=O)NC[C@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000278965815 402891480 /nfs/dbraw/zinc/89/14/80/402891480.db2.gz XATYIALFCQPLSK-IEBWSBKVSA-N 1 1 316.445 2.484 10 30 DEEEMO C=CCC(C)(C)C(=O)N1CCN(C[C@@H]2CCCC[N@@H+]2C)CC1 ZINC000340040729 403532965 /nfs/dbraw/zinc/53/29/65/403532965.db2.gz OIRAUBIHSAPRQW-INIZCTEOSA-N 1 1 307.482 2.217 10 30 DEEEMO C=CCCCN(C)C(=O)NCCCCN1CC[NH+](CC)CC1 ZINC000347052001 403612826 /nfs/dbraw/zinc/61/28/26/403612826.db2.gz UHLTVEYOOBOGOH-UHFFFAOYSA-N 1 1 310.486 2.012 10 30 DEEEMO C[C@@H]1C[N@H+](C2CCN(c3ccc(Cl)c(C#N)n3)CC2)CCO1 ZINC000301504543 403639404 /nfs/dbraw/zinc/63/94/04/403639404.db2.gz GKLBGZQPZPDHNA-GFCCVEGCSA-N 1 1 320.824 2.296 10 30 DEEEMO C[C@@H]1CCC[N@H+]1C1CCN(c2nccc(C#N)c2[N+](=O)[O-])CC1 ZINC000301808612 403683012 /nfs/dbraw/zinc/68/30/12/403683012.db2.gz YOZVEVZZAJZNSS-GFCCVEGCSA-N 1 1 315.377 2.315 10 30 DEEEMO C=CCC[C@@H](O)C[N@@H+]1CCC[C@@H](C(=O)Nc2cccc(C)n2)C1 ZINC000305052455 403812274 /nfs/dbraw/zinc/81/22/74/403812274.db2.gz DCHVYXOAVKVHNT-HZPDHXFCSA-N 1 1 317.433 2.368 10 30 DEEEMO C=CCn1c(-c2cccnc2)nnc1N1C[C@@H]2CCC[N@@H+]2C[C@@H]1C ZINC000289649875 403989852 /nfs/dbraw/zinc/98/98/52/403989852.db2.gz LOIDYHUNNGKYLY-HOCLYGCPSA-N 1 1 324.432 2.199 10 30 DEEEMO C=CCn1c(-c2ccccn2)nnc1N1C[C@H]2CCC[N@@H+]2C[C@@H]1C ZINC000289854552 404004280 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C#CCOc1ccc(CNC(=O)[C@H]2CC[N@@H+](C)[C@@H](C)C2)cc1 ZINC000296849974 404341394 /nfs/dbraw/zinc/34/13/94/404341394.db2.gz DUQNVXBERSDVGT-HOCLYGCPSA-N 1 1 300.402 2.045 10 30 DEEEMO C=C(C)C[C@@H](C)C(=O)N(C)[C@H]1CC[N@H+](C2CCN(C)CC2)C1 ZINC000364056440 404302024 /nfs/dbraw/zinc/30/20/24/404302024.db2.gz NFGTYKIEJKPFOS-WBVHZDCISA-N 1 1 307.482 2.216 10 30 DEEEMO C=C(C)C[C@@H](C)C(=O)N(C)[C@H]1CCN(C2CC[NH+](C)CC2)C1 ZINC000364056440 404302034 /nfs/dbraw/zinc/30/20/34/404302034.db2.gz NFGTYKIEJKPFOS-WBVHZDCISA-N 1 1 307.482 2.216 10 30 DEEEMO N#Cc1ccnc(N2CCC[C@H](c3[nH+]cc4n3CCCC4)C2)n1 ZINC000296896754 404363531 /nfs/dbraw/zinc/36/35/31/404363531.db2.gz YQENZIMVHHLWRV-ZDUSSCGKSA-N 1 1 308.389 2.265 10 30 DEEEMO CC(C)(C)[C@@H]1NC(=O)CC[C@H]1NC(=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000329713245 404431225 /nfs/dbraw/zinc/43/12/25/404431225.db2.gz RGDSLWRIVWYECT-GZBFAFLISA-N 1 1 322.453 2.214 10 30 DEEEMO CCOC(=O)[C@@H]1C[N@H+]([C@H](C)c2cccc(C#N)c2)CC12COC2 ZINC000451136738 404875964 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N#Cc1cccc(NC(=O)C[N@@H+]2CC[C@@]3(O)CCCC[C@H]3C2)c1 ZINC000252644052 402659632 /nfs/dbraw/zinc/65/96/32/402659632.db2.gz NIQYXANCPDYWRN-YJBOKZPZSA-N 1 1 313.401 2.124 10 30 DEEEMO N#Cc1cccc(NC(=O)C[N@H+]2CC[C@@]3(O)CCCC[C@H]3C2)c1 ZINC000252644052 402659636 /nfs/dbraw/zinc/65/96/36/402659636.db2.gz NIQYXANCPDYWRN-YJBOKZPZSA-N 1 1 313.401 2.124 10 30 DEEEMO CO[C@@H]1C[N@H+]([C@@H](C)C(=O)NC2(C#N)CCCCC2)CC[C@H]1C ZINC000252039949 402652673 /nfs/dbraw/zinc/65/26/73/402652673.db2.gz ZHXQHWRHHVLJIY-QLFBSQMISA-N 1 1 307.438 2.074 10 30 DEEEMO Cc1[nH+]ccn1C[C@@H]1CCCN1C(=O)c1cc(C#N)cs1 ZINC000175345657 402798968 /nfs/dbraw/zinc/79/89/68/402798968.db2.gz YCLOCZDYDYYCFN-ZDUSSCGKSA-N 1 1 300.387 2.430 10 30 DEEEMO C[N@H+](Cc1ncccn1)[C@@H]1CCN(c2cccc(F)c2C#N)C1 ZINC000275682839 403115522 /nfs/dbraw/zinc/11/55/22/403115522.db2.gz MCWQVVSTMOGZQT-CYBMUJFWSA-N 1 1 311.364 2.198 10 30 DEEEMO C[N@@H+](Cc1ncccn1)[C@@H]1CCN(c2cccc(F)c2C#N)C1 ZINC000275682839 403115526 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C#Cc1ccc(CNC(=O)NC[C@H](c2ccco2)[NH+](C)C)cc1 ZINC000297661473 404583847 /nfs/dbraw/zinc/58/38/47/404583847.db2.gz IZLKYFDJZBFFAN-MRXNPFEDSA-N 1 1 311.385 2.363 10 30 DEEEMO C#Cc1ccc(CNC(=O)N2CCC[C@H]3C[N@@H+](C)CC[C@H]32)cc1 ZINC000297705506 404597691 /nfs/dbraw/zinc/59/76/91/404597691.db2.gz RPGQNFUHYWXXSL-ZWKOTPCHSA-N 1 1 311.429 2.294 10 30 DEEEMO C#Cc1ccc(CNC(=O)N2CCC[C@@H]3C[N@@H+](C)CC[C@H]32)cc1 ZINC000297705502 404598013 /nfs/dbraw/zinc/59/80/13/404598013.db2.gz RPGQNFUHYWXXSL-QZTJIDSGSA-N 1 1 311.429 2.294 10 30 DEEEMO C=CC[C@H](CO)C[NH2+][C@H](c1ccn(C)n1)c1ccc(F)cc1 ZINC000359200225 404786675 /nfs/dbraw/zinc/78/66/75/404786675.db2.gz AIZSZMNLQUMBDS-GUYCJALGSA-N 1 1 303.381 2.423 10 30 DEEEMO CCOC(=O)[C@H]1C[N@H+]([C@@H](C)c2cccc(C#N)c2)CC12COC2 ZINC000451136740 404876691 /nfs/dbraw/zinc/87/66/91/404876691.db2.gz NVNJBCPJRAINAE-XJKSGUPXSA-N 1 1 314.385 2.131 10 30 DEEEMO C=C[C@H](CC(=O)N1C[C@@H](C)[N@H+](CCO)C[C@@H]1C)c1ccccc1 ZINC000416302663 405094133 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C=CC(C)(C)CCNC(=O)[C@@H](N)C[N@H+](C)Cc1ccccc1 ZINC000638455540 405480628 /nfs/dbraw/zinc/48/06/28/405480628.db2.gz XDCCHFXIAVPEBO-INIZCTEOSA-N 1 1 303.450 2.164 10 30 DEEEMO C=CC(C)(C)CCNC(=O)[C@@H]([NH3+])CN(C)Cc1ccccc1 ZINC000638455540 405480633 /nfs/dbraw/zinc/48/06/33/405480633.db2.gz XDCCHFXIAVPEBO-INIZCTEOSA-N 1 1 303.450 2.164 10 30 DEEEMO C=CCc1cc(C[N@@H+](CCO)[C@H]2CCO[C@H]2C)cc(OC)c1O ZINC000449677743 405686291 /nfs/dbraw/zinc/68/62/91/405686291.db2.gz NVGMTHKQOCLPCY-BBRMVZONSA-N 1 1 321.417 2.101 10 30 DEEEMO C=CCC1(CNC(=O)NC[C@@H]2CCCC[N@@H+]2CCO)CCCC1 ZINC000459109942 405752256 /nfs/dbraw/zinc/75/22/56/405752256.db2.gz RUQBIYOWRFPSLB-INIZCTEOSA-N 1 1 323.481 2.269 10 30 DEEEMO C=CC[C@@H]1CCCC[C@@H]1NS(=O)(=O)CC1([NH+](C)C)CC1 ZINC000632544471 406176762 /nfs/dbraw/zinc/17/67/62/406176762.db2.gz HCLYLYDILYUISL-KGLIPLIRSA-N 1 1 300.468 2.135 10 30 DEEEMO C=CC[N@@H+](CCOC)CC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000484669486 406181138 /nfs/dbraw/zinc/18/11/38/406181138.db2.gz 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ZINC000131864900 196205324 /nfs/dbraw/zinc/20/53/24/196205324.db2.gz NUPQPNHIOYSJBI-MRXNPFEDSA-N 1 1 306.373 2.277 10 30 DEEEMO CC[N@@H+]1CCO[C@H](CNc2ccc(Br)cc2C#N)C1 ZINC000132381724 196250634 /nfs/dbraw/zinc/25/06/34/196250634.db2.gz FBKDZTIZXVNVDF-CYBMUJFWSA-N 1 1 324.222 2.453 10 30 DEEEMO CC[N@H+]1CCO[C@H](CNc2ccc(Br)cc2C#N)C1 ZINC000132381724 196250636 /nfs/dbraw/zinc/25/06/36/196250636.db2.gz FBKDZTIZXVNVDF-CYBMUJFWSA-N 1 1 324.222 2.453 10 30 DEEEMO [NH2+]=C(NCCN1CCC2(CCCCC2)CC1)NC[C@H]1CCCO1 ZINC000262822958 225286117 /nfs/dbraw/zinc/28/61/17/225286117.db2.gz YWXQHAPVMSAPDA-MRXNPFEDSA-N 1 1 322.497 2.116 10 30 DEEEMO CCn1cc(C[N@H+]2CCCN(c3ccc(C)c(C#N)n3)CC2)cn1 ZINC000302690520 230353016 /nfs/dbraw/zinc/35/30/16/230353016.db2.gz ZIGNAPZRMCPCLG-UHFFFAOYSA-N 1 1 324.432 2.190 10 30 DEEEMO C=CCOc1ccc(C[N@@H+](CC)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000505563405 340171177 /nfs/dbraw/zinc/17/11/77/340171177.db2.gz FJUCWTZQCPNJAK-OAHLLOKOSA-N 1 1 309.431 2.260 10 30 DEEEMO C=CCOc1ccc(C[N@H+](CC)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000505563405 340171178 /nfs/dbraw/zinc/17/11/78/340171178.db2.gz FJUCWTZQCPNJAK-OAHLLOKOSA-N 1 1 309.431 2.260 10 30 DEEEMO Cc1csc(C2([NH2+][C@H](C)C(=O)N(C)CCC#N)CCC2)n1 ZINC000264835446 534797330 /nfs/dbraw/zinc/79/73/30/534797330.db2.gz DXRRFQZNPHPZMH-GFCCVEGCSA-N 1 1 306.435 2.181 10 30 DEEEMO C=CCOCC[N@@H+](Cc1ccccc1)C[C@]1(O)CCO[C@H]1C ZINC000339137178 526769550 /nfs/dbraw/zinc/76/95/50/526769550.db2.gz AABAMQBECLKROC-FUHWJXTLSA-N 1 1 305.418 2.231 10 30 DEEEMO C=CCOCCNC(=O)N1CCC[C@@H](C[N@@H+]2CCCC[C@H]2C)C1 ZINC000378554850 526775703 /nfs/dbraw/zinc/77/57/03/526775703.db2.gz CDEBYKTXUJVHEZ-SJORKVTESA-N 1 1 323.481 2.485 10 30 DEEEMO CC(=O)c1ccc(C#N)cc1NCCCC[NH+]1CCOCC1 ZINC000302054311 527231191 /nfs/dbraw/zinc/23/11/91/527231191.db2.gz PUPFJTAZXGIQJE-UHFFFAOYSA-N 1 1 301.390 2.285 10 30 DEEEMO C#CC[N@H+](CCCCS(C)(=O)=O)[C@@H]1CCc2ccccc21 ZINC000161460687 625084592 /nfs/dbraw/zinc/08/45/92/625084592.db2.gz 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VMCYIMDLMIOOEO-INIZCTEOSA-N 1 1 311.389 2.194 10 30 DEEEMO CC[C@H]1C[N@@H+](Cn2c(C)nnc2-c2cccc(C#N)c2)CCO1 ZINC000172607184 646745037 /nfs/dbraw/zinc/74/50/37/646745037.db2.gz VMCYIMDLMIOOEO-INIZCTEOSA-N 1 1 311.389 2.194 10 30 DEEEMO C[C@@H](C#N)Oc1ccc(C[N@H+](C)CC(=O)NC(C)(C)C)cc1 ZINC000120665726 684099506 /nfs/dbraw/zinc/09/95/06/684099506.db2.gz IAUQFBUPNRWIAF-ZDUSSCGKSA-N 1 1 303.406 2.324 10 30 DEEEMO C[C@@H](C#N)Oc1ccc(C[N@@H+](C)CC(=O)NC(C)(C)C)cc1 ZINC000120665726 684099509 /nfs/dbraw/zinc/09/95/09/684099509.db2.gz IAUQFBUPNRWIAF-ZDUSSCGKSA-N 1 1 303.406 2.324 10 30 DEEEMO COc1ccc(C[NH2+][C@](C)(C(N)=O)c2ccccc2)cc1C#N ZINC000135178104 684233257 /nfs/dbraw/zinc/23/32/57/684233257.db2.gz KECDHGUQGDUIND-SFHVURJKSA-N 1 1 309.369 2.057 10 30 DEEEMO C=CCCC[N@H+](C)CC(=O)Nc1cccc(C(=O)NCC)c1 ZINC000076734696 185036834 /nfs/dbraw/zinc/03/68/34/185036834.db2.gz VKAJARQUPJFFRM-UHFFFAOYSA-N 1 1 303.406 2.273 10 30 DEEEMO C[N@@H+]1CC[C@H](NC(=O)c2ccc(C#N)c(O)c2)[C@@H]1c1ccccc1 ZINC000188735830 529806307 /nfs/dbraw/zinc/80/63/07/529806307.db2.gz NLERYCPQCDFHEB-WMZOPIPTSA-N 1 1 321.380 2.439 10 30 DEEEMO C[N@H+]1CC[C@H](NC(=O)c2ccc(C#N)c(O)c2)[C@@H]1c1ccccc1 ZINC000188735830 529806308 /nfs/dbraw/zinc/80/63/08/529806308.db2.gz NLERYCPQCDFHEB-WMZOPIPTSA-N 1 1 321.380 2.439 10 30 DEEEMO C=CC[C@H]1CC[N@H+](CCOc2ccc(S(C)(=O)=O)cc2)C1 ZINC000625702363 365877626 /nfs/dbraw/zinc/87/76/26/365877626.db2.gz XWLOQUGRVREZLT-AWEZNQCLSA-N 1 1 309.431 2.367 10 30 DEEEMO N#Cc1ccc(S(=O)(=O)N2CCCCC[C@H]2[NH3+])cc1Cl ZINC000126935369 185905356 /nfs/dbraw/zinc/90/53/56/185905356.db2.gz AVYBBRHOBXUDBZ-ZDUSSCGKSA-N 1 1 313.810 2.061 10 30 DEEEMO C[C@@H]1C[C@@H](C)CC[N@@H+]1CCS(=O)(=O)c1cccc(C#N)c1 ZINC000147438920 186040225 /nfs/dbraw/zinc/04/02/25/186040225.db2.gz FVPLIVYNOIAFNN-UONOGXRCSA-N 1 1 306.431 2.452 10 30 DEEEMO C[C@@H]1C[C@@H](C)CC[N@H+]1CCS(=O)(=O)c1cccc(C#N)c1 ZINC000147438920 186040227 /nfs/dbraw/zinc/04/02/27/186040227.db2.gz FVPLIVYNOIAFNN-UONOGXRCSA-N 1 1 306.431 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UZUWLEXJTIMOHF-MRXNPFEDSA-N 1 1 304.434 2.404 10 30 DEEEMO C=CCOc1cccc(C[N@@H+]2CCN(CCOC)[C@H](C)C2)c1 ZINC000120801430 195240856 /nfs/dbraw/zinc/24/08/56/195240856.db2.gz UZUWLEXJTIMOHF-MRXNPFEDSA-N 1 1 304.434 2.404 10 30 DEEEMO C=CCO[C@H]1CC[N@H+](Cc2nccs2)[C@@H]1Cc1cnn(C)c1 ZINC000248107424 257108988 /nfs/dbraw/zinc/10/89/88/257108988.db2.gz GJHSFXMOVGGFLW-CABCVRRESA-N 1 1 318.446 2.265 10 30 DEEEMO C=CCO[C@H]1CC[N@@H+](Cc2nccs2)[C@@H]1Cc1cnn(C)c1 ZINC000248107424 257108989 /nfs/dbraw/zinc/10/89/89/257108989.db2.gz GJHSFXMOVGGFLW-CABCVRRESA-N 1 1 318.446 2.265 10 30 DEEEMO C=CCO[C@@H]1CC[N@H+](Cc2nccs2)[C@@H]1Cc1cnn(C)c1 ZINC000248107429 257109800 /nfs/dbraw/zinc/10/98/00/257109800.db2.gz GJHSFXMOVGGFLW-HUUCEWRRSA-N 1 1 318.446 2.265 10 30 DEEEMO C=CCO[C@@H]1CC[N@@H+](Cc2nccs2)[C@@H]1Cc1cnn(C)c1 ZINC000248107429 257109801 /nfs/dbraw/zinc/10/98/01/257109801.db2.gz GJHSFXMOVGGFLW-HUUCEWRRSA-N 1 1 318.446 2.265 10 30 DEEEMO N#Cc1ccc(NC(=O)C[N@@H+]2CC[C@@]3(O)CCCC[C@H]3C2)cc1 ZINC000248028841 145146639 /nfs/dbraw/zinc/14/66/39/145146639.db2.gz PSLLQUUJPAZKCS-YJBOKZPZSA-N 1 1 313.401 2.124 10 30 DEEEMO N#Cc1ccc(NC(=O)C[N@H+]2CC[C@@]3(O)CCCC[C@H]3C2)cc1 ZINC000248028841 145146640 /nfs/dbraw/zinc/14/66/40/145146640.db2.gz PSLLQUUJPAZKCS-YJBOKZPZSA-N 1 1 313.401 2.124 10 30 DEEEMO N#Cc1ccc(F)c(C[N@H+]2CCCC[C@H]2CN2CCOCC2)c1 ZINC000111302105 401710218 /nfs/dbraw/zinc/71/02/18/401710218.db2.gz BMKYNFNAYLUHDN-KRWDZBQOSA-N 1 1 317.408 2.384 10 30 DEEEMO N#Cc1ccc(-c2nnc(CN3CCC[N@H+](C4CC4)CC3)o2)cc1 ZINC000075675773 401766410 /nfs/dbraw/zinc/76/64/10/401766410.db2.gz NXFPCEMPKPAMEE-UHFFFAOYSA-N 1 1 323.400 2.278 10 30 DEEEMO C[C@H](Oc1ccccc1C#N)C(=O)N(C)C[C@@H]1CCC[N@@H+](C)C1 ZINC000115443350 401828609 /nfs/dbraw/zinc/82/86/09/401828609.db2.gz PVTYBLXAESPGGX-LSDHHAIUSA-N 1 1 315.417 2.126 10 30 DEEEMO C[C@@H]1CCCC[N@H+]1CC#CCON1C(=O)c2ccccc2C1=O ZINC000033868583 401892106 /nfs/dbraw/zinc/89/21/06/401892106.db2.gz CJCZZSQPDRODAT-CQSZACIVSA-N 1 1 312.369 2.092 10 30 DEEEMO CCN(C[C@H](C)C#N)C(=O)C[N@@H+](C)CCc1ccc(F)cc1 ZINC000097269051 402120392 /nfs/dbraw/zinc/12/03/92/402120392.db2.gz DUHGOJNDLBNOFO-CQSZACIVSA-N 1 1 305.397 2.308 10 30 DEEEMO N#Cc1cc(F)ccc1NC(=O)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000154828494 402234887 /nfs/dbraw/zinc/23/48/87/402234887.db2.gz YJHMZZHUBFOXED-CQSZACIVSA-N 1 1 302.353 2.399 10 30 DEEEMO COc1cccc([C@H](C)[NH+]2CCN(c3cnc(C#N)cn3)CC2)c1 ZINC000185355495 402346379 /nfs/dbraw/zinc/34/63/79/402346379.db2.gz QSFBLKJAKMZZOM-AWEZNQCLSA-N 1 1 323.400 2.240 10 30 DEEEMO C#CCOc1ccc(C(=O)N(C)C[C@@H]2CCC[N@@H+]2CC)cc1 ZINC000177034049 402361462 /nfs/dbraw/zinc/36/14/62/402361462.db2.gz QQRLHJYWZOIZRM-INIZCTEOSA-N 1 1 300.402 2.255 10 30 DEEEMO CC[N@H+]1CCC[C@H]1CN(C)[C@H](C(=O)OC)c1cccc(C#N)c1 ZINC000177179059 402378490 /nfs/dbraw/zinc/37/84/90/402378490.db2.gz JDEQYBLUPMDWBL-IRXDYDNUSA-N 1 1 315.417 2.188 10 30 DEEEMO N#CCCCOc1cccc(C[N@@H+]2CCO[C@]3(CCOC3)C2)c1 ZINC000187532884 402503739 /nfs/dbraw/zinc/50/37/39/402503739.db2.gz 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