smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(O)C#Cc1ccc(C[N@@H+]2CCc3n[nH]cc3C2)s1 ZINC000820608254 1090556146 /nfs/dbraw/zinc/55/61/46/1090556146.db2.gz HQZGGQMSRREIIB-UHFFFAOYSA-N 1 2 301.415 2.152 50 30 DEEALO CC(C)(O)C#Cc1ccc(C[N@H+]2CCc3n[nH]cc3C2)s1 ZINC000820608254 1090556149 /nfs/dbraw/zinc/55/61/49/1090556149.db2.gz HQZGGQMSRREIIB-UHFFFAOYSA-N 1 2 301.415 2.152 50 30 DEEALO N#Cc1cc2n(n1)CCC[N@@H+](CCOc1ccc(F)cc1)C2 ZINC000670457248 540936206 /nfs/dbraw/zinc/93/62/06/540936206.db2.gz KMBKRVPYAXJRHU-UHFFFAOYSA-N 1 2 300.337 2.179 50 30 DEEALO N#Cc1cc2n(n1)CCC[N@H+](CCOc1ccc(F)cc1)C2 ZINC000670457248 540936209 /nfs/dbraw/zinc/93/62/09/540936209.db2.gz KMBKRVPYAXJRHU-UHFFFAOYSA-N 1 2 300.337 2.179 50 30 DEEALO N#Cc1ccc(C[NH+]2CCN(c3nccs3)CC2)c(F)c1 ZINC000021815065 182292711 /nfs/dbraw/zinc/29/27/11/182292711.db2.gz ZEYGJUTZMVAOOG-UHFFFAOYSA-N 1 2 302.378 2.476 50 30 DEEALO O=C(OCC#Cc1ccccc1)c1ccnc(-n2cc[nH+]c2)c1 ZINC000097164075 402113557 /nfs/dbraw/zinc/11/35/57/402113557.db2.gz PAURCLBSLBYENR-UHFFFAOYSA-N 1 2 303.321 2.476 50 30 DEEALO Cc1nnc(N2CCc3c([nH+]c(C(C)C)n3C)C2)c(C#N)c1C ZINC000069534926 402229836 /nfs/dbraw/zinc/22/98/36/402229836.db2.gz CCUOBMAEAQQDHL-UHFFFAOYSA-N 1 2 310.405 2.385 50 30 DEEALO COc1c2c(cc3c1[C@@H](CC(=O)C=C(C)O)[N@H+](C)CC3)OCO2 ZINC000003984249 286188474 /nfs/dbraw/zinc/18/84/74/286188474.db2.gz OYQPPLXHBJXIDH-MVXISAMASA-N 1 2 319.357 2.374 50 30 biogenic DEEALO COc1c2c(cc3c1[C@@H](CC(=O)C=C(C)O)[N@@H+](C)CC3)OCO2 ZINC000003984249 286188478 /nfs/dbraw/zinc/18/84/78/286188478.db2.gz OYQPPLXHBJXIDH-MVXISAMASA-N 1 2 319.357 2.374 50 30 biogenic DEEALO N#Cc1cccc(C2(NC(=O)[C@H]3CCc4[nH+]c[nH]c4C3)CC2)c1 ZINC000408522680 534803602 /nfs/dbraw/zinc/80/36/02/534803602.db2.gz LLNUJOIMKFVXNS-ZDUSSCGKSA-N 1 2 306.369 2.192 50 30 DEEALO N#Cc1cccc(C2(NC(=O)[C@H]3CCc4[nH]c[nH+]c4C3)CC2)c1 ZINC000408522680 534803605 /nfs/dbraw/zinc/80/36/05/534803605.db2.gz LLNUJOIMKFVXNS-ZDUSSCGKSA-N 1 2 306.369 2.192 50 30 DEEALO Cc1nnc(N2CCc3c([nH+]c(C4CC4)n3C)C2)c(C#N)c1C ZINC000084057866 539392381 /nfs/dbraw/zinc/39/23/81/539392381.db2.gz YZMQGRKIHHGRTO-UHFFFAOYSA-N 1 2 308.389 2.139 50 30 DEEALO COc1ccc(Cl)cc1C(=O)ONC(=[NH2+])c1ccncc1 ZINC000018173076 182095807 /nfs/dbraw/zinc/09/58/07/182095807.db2.gz XNTAWHIEPRXIAW-UHFFFAOYSA-N 1 2 305.721 2.221 50 30 DEEALO C=CC[NH+]1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000020160964 182193961 /nfs/dbraw/zinc/19/39/61/182193961.db2.gz SJRKCBMYHRMIGJ-UHFFFAOYSA-N 1 2 309.207 2.393 50 30 DEEALO Cc1cc(C(=O)ONC(=[NH2+])COc2cccc(Cl)c2)no1 ZINC000008556459 401754089 /nfs/dbraw/zinc/75/40/89/401754089.db2.gz WLUDKOSAWDVWNP-UHFFFAOYSA-N 1 2 309.709 2.144 50 30 DEEALO O=C(NCCC[NH2+]Cc1ccccc1)/C(=N\O)c1ccccc1 ZINC000013119653 401796637 /nfs/dbraw/zinc/79/66/37/401796637.db2.gz PDNYMQLPOPTWSS-FXBPSFAMSA-N 1 2 311.385 2.161 50 30 DEEALO COc1c2c(cc3c1[C@H](C#CCC(C)(C)O)[N@H+](C)CC3)OCO2 ZINC000020112780 401823109 /nfs/dbraw/zinc/82/31/09/401823109.db2.gz XVBSRPXJYPYXEU-ZDUSSCGKSA-N 1 2 317.385 2.117 50 30 biogenic DEEALO COc1c2c(cc3c1[C@H](C#CCC(C)(C)O)[N@@H+](C)CC3)OCO2 ZINC000020112780 401823112 /nfs/dbraw/zinc/82/31/12/401823112.db2.gz XVBSRPXJYPYXEU-ZDUSSCGKSA-N 1 2 317.385 2.117 50 30 biogenic DEEALO NC(=[NH+]OCC(=O)Nc1cccc(F)c1)c1ccc(F)cc1 ZINC000029464493 401856422 /nfs/dbraw/zinc/85/64/22/401856422.db2.gz YUKUQCMWETWCJR-UHFFFAOYSA-N 1 2 305.284 2.240 50 30 DEEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000032832166 401884085 /nfs/dbraw/zinc/88/40/85/401884085.db2.gz NQDIZLFWKUSWTD-DGCLKSJQSA-N 1 2 305.344 2.315 50 30 DEEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000032832166 401884087 /nfs/dbraw/zinc/88/40/87/401884087.db2.gz NQDIZLFWKUSWTD-DGCLKSJQSA-N 1 2 305.344 2.315 50 30 DEEALO Cc1cc([C@H]2CCCN2c2[nH+]cnc3c2cnn3CCC#N)no1 ZINC000097200272 402116256 /nfs/dbraw/zinc/11/62/56/402116256.db2.gz DJFGPJITSGPWEK-CQSZACIVSA-N 1 2 323.360 2.378 50 30 DEEALO C=C(C)COc1cccc(NC(=O)NCC[NH+]2CCOCC2)c1 ZINC000067319636 402156149 /nfs/dbraw/zinc/15/61/49/402156149.db2.gz LSBQMBQVPXZHFR-UHFFFAOYSA-N 1 2 319.405 2.095 50 30 DEEALO Cc1noc([C@@H](C)N2CC[NH+](Cc3cccc(C#N)c3)CC2)n1 ZINC000069370340 402220475 /nfs/dbraw/zinc/22/04/75/402220475.db2.gz CJNXBJJVKOJNBP-CYBMUJFWSA-N 1 2 311.389 2.129 50 30 DEEALO C[C@@H]1CN(c2cccc(F)c2C#N)CCN1Cc1[nH+]ccn1C ZINC000069776664 402243861 /nfs/dbraw/zinc/24/38/61/402243861.db2.gz HATQUYVBJGWLOR-CYBMUJFWSA-N 1 2 313.380 2.142 50 30 DEEALO Cc1noc(C)c1C[N@H+](C)CC(=O)NC1(C#N)CCCCCC1 ZINC000046060564 424819327 /nfs/dbraw/zinc/81/93/27/424819327.db2.gz MSHMEJLWCGPGQC-UHFFFAOYSA-N 1 2 318.421 2.456 50 30 DEEALO Cc1noc(C)c1C[N@@H+](C)CC(=O)NC1(C#N)CCCCCC1 ZINC000046060564 424819328 /nfs/dbraw/zinc/81/93/28/424819328.db2.gz MSHMEJLWCGPGQC-UHFFFAOYSA-N 1 2 318.421 2.456 50 30 DEEALO C=CC[N@@H+](CC(=O)Nc1ccccc1C(N)=O)Cc1ccccc1 ZINC000058158663 518757568 /nfs/dbraw/zinc/75/75/68/518757568.db2.gz IEKRMCPUBOKVQQ-UHFFFAOYSA-N 1 2 323.396 2.412 50 30 DEEALO C=CC[N@H+](CC(=O)Nc1ccccc1C(N)=O)Cc1ccccc1 ZINC000058158663 518757579 /nfs/dbraw/zinc/75/75/79/518757579.db2.gz IEKRMCPUBOKVQQ-UHFFFAOYSA-N 1 2 323.396 2.412 50 30 DEEALO COc1ccccc1C[N@H+](C)CC(=O)NC1(C#N)CCCC1 ZINC000023815614 524435325 /nfs/dbraw/zinc/43/53/25/524435325.db2.gz GOHHPGNQQDRONX-UHFFFAOYSA-N 1 2 301.390 2.080 50 30 DEEALO COc1ccccc1C[N@@H+](C)CC(=O)NC1(C#N)CCCC1 ZINC000023815614 524435328 /nfs/dbraw/zinc/43/53/28/524435328.db2.gz GOHHPGNQQDRONX-UHFFFAOYSA-N 1 2 301.390 2.080 50 30 DEEALO CC[C@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@H]1[NH+]1CCOCC1 ZINC000084735674 192462952 /nfs/dbraw/zinc/46/29/52/192462952.db2.gz QUUBMFBHUGUTFW-JKSUJKDBSA-N 1 2 319.449 2.030 50 30 DEEALO C[NH+]1CCN(c2oc(COc3ccccc3F)nc2C#N)CC1 ZINC000003646569 181043464 /nfs/dbraw/zinc/04/34/64/181043464.db2.gz AOAZFRUGFFRJBN-UHFFFAOYSA-N 1 2 316.336 2.016 50 30 DEEALO CC(C)(C)C(=O)OCC(=[NH2+])NOC(=O)c1ccc(Cl)cc1 ZINC000004382895 181103890 /nfs/dbraw/zinc/10/38/90/181103890.db2.gz ZNQNCYOOTLUQRV-UHFFFAOYSA-N 1 2 312.753 2.358 50 30 DEEALO N#Cc1ccccc1N1CCC[N@H+](Cc2nnc(C3CC3)[nH]2)CC1 ZINC000180416967 199156893 /nfs/dbraw/zinc/15/68/93/199156893.db2.gz JFBBZGGKQWLFDL-UHFFFAOYSA-N 1 2 322.416 2.266 50 30 DEEALO N#Cc1ccccc1N1CCC[N@@H+](Cc2nnc(C3CC3)[nH]2)CC1 ZINC000180416967 199156894 /nfs/dbraw/zinc/15/68/94/199156894.db2.gz JFBBZGGKQWLFDL-UHFFFAOYSA-N 1 2 322.416 2.266 50 30 DEEALO Cc1nc(N(C)C[C@H](C)[NH+]2CCOCC2)c(C#N)c(C)c1C ZINC000670445327 540934773 /nfs/dbraw/zinc/93/47/73/540934773.db2.gz VCEVMAUACCLUPH-LBPRGKRZSA-N 1 2 302.422 2.035 50 30 DEEALO COc1ccc(C[N@@H+]2CCCn3nc(C#N)cc3C2)cc1F ZINC000670470890 540938236 /nfs/dbraw/zinc/93/82/36/540938236.db2.gz PCYBVRKMWVUPAA-UHFFFAOYSA-N 1 2 300.337 2.308 50 30 DEEALO COc1ccc(C[N@H+]2CCCn3nc(C#N)cc3C2)cc1F ZINC000670470890 540938239 /nfs/dbraw/zinc/93/82/39/540938239.db2.gz PCYBVRKMWVUPAA-UHFFFAOYSA-N 1 2 300.337 2.308 50 30 DEEALO C[C@H]1C[NH+]=C(N2CCN(c3ncc(C#N)cc3Cl)CC2)S1 ZINC000071922400 401698016 /nfs/dbraw/zinc/69/80/16/401698016.db2.gz ZYJLNEYMYRISDU-JTQLQIEISA-N 1 2 321.837 2.220 50 30 DEEALO N#CCC[N@@H+](Cc1ccc(C(N)=O)cc1[N+](=O)[O-])CC1CCC1 ZINC000072308442 401708337 /nfs/dbraw/zinc/70/83/37/401708337.db2.gz YGESGIBIWJZJSS-UHFFFAOYSA-N 1 2 316.361 2.209 50 30 DEEALO N#CCC[N@H+](Cc1ccc(C(N)=O)cc1[N+](=O)[O-])CC1CCC1 ZINC000072308442 401708340 /nfs/dbraw/zinc/70/83/40/401708340.db2.gz YGESGIBIWJZJSS-UHFFFAOYSA-N 1 2 316.361 2.209 50 30 DEEALO C[C@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000026461325 401841046 /nfs/dbraw/zinc/84/10/46/401841046.db2.gz VDRQOSVOLXLPPT-RBSFLKMASA-N 1 2 307.438 2.169 50 30 DEEALO C[N@@H+]1CCO[C@@H](C(=O)Nc2n[nH]c(-c3ccc(Cl)cc3)n2)C1 ZINC000085517894 401917288 /nfs/dbraw/zinc/91/72/88/401917288.db2.gz KFSOBCBRBWFDNC-LLVKDONJSA-N 1 2 321.768 2.044 50 30 DEEALO C[N@H+]1CCO[C@@H](C(=O)Nc2n[nH]c(-c3ccc(Cl)cc3)n2)C1 ZINC000085517894 401917291 /nfs/dbraw/zinc/91/72/91/401917291.db2.gz KFSOBCBRBWFDNC-LLVKDONJSA-N 1 2 321.768 2.044 50 30 DEEALO C=CCNC(=O)[C@@H](C)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000096318386 402077134 /nfs/dbraw/zinc/07/71/34/402077134.db2.gz BFQLMASJOMGXCG-CYBMUJFWSA-N 1 2 307.825 2.153 50 30 DEEALO COc1ccc(C#N)cc1CN1CC[NH+](Cc2ccncc2)CC1 ZINC000096489111 402095633 /nfs/dbraw/zinc/09/56/33/402095633.db2.gz SHVONITYZDZKOI-UHFFFAOYSA-N 1 2 322.412 2.280 50 30 DEEALO COc1ccc(C#N)cc1C[NH+]1CCN(Cc2ccncc2)CC1 ZINC000096489111 402095634 /nfs/dbraw/zinc/09/56/34/402095634.db2.gz SHVONITYZDZKOI-UHFFFAOYSA-N 1 2 322.412 2.280 50 30 DEEALO Cc1noc(C)c1C[NH+]1CCN(C(=O)C2(C#N)CCCC2)CC1 ZINC000071820924 402281397 /nfs/dbraw/zinc/28/13/97/402281397.db2.gz DGNWXEJEGROWKR-UHFFFAOYSA-N 1 2 316.405 2.020 50 30 DEEALO CCCC[N@H+](Cc1cc(C#N)cs1)[C@H]1CCS(=O)(=O)C1 ZINC000160789019 402360639 /nfs/dbraw/zinc/36/06/39/402360639.db2.gz DTDIDMDCFAEMJY-ZDUSSCGKSA-N 1 2 312.460 2.409 50 30 DEEALO CCCC[N@@H+](Cc1cc(C#N)cs1)[C@H]1CCS(=O)(=O)C1 ZINC000160789019 402360642 /nfs/dbraw/zinc/36/06/42/402360642.db2.gz DTDIDMDCFAEMJY-ZDUSSCGKSA-N 1 2 312.460 2.409 50 30 DEEALO COCCn1c[nH+]cc1CNC(=O)Nc1ccc(C)c(C#N)c1 ZINC000299796275 403578725 /nfs/dbraw/zinc/57/87/25/403578725.db2.gz OENFIKSTRLRZEZ-UHFFFAOYSA-N 1 2 313.361 2.031 50 30 DEEALO [NH2+]=C(NOC(=O)Cc1cccs1)c1ccc([N+](=O)[O-])cc1 ZINC000018251034 526808361 /nfs/dbraw/zinc/80/83/61/526808361.db2.gz KVFICKQAEHURRP-UHFFFAOYSA-N 1 2 305.315 2.063 50 30 DEEALO C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000026461317 401840932 /nfs/dbraw/zinc/84/09/32/401840932.db2.gz VDRQOSVOLXLPPT-ZNMIVQPWSA-N 1 2 307.438 2.169 50 30 DEEALO C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000026461317 401840934 /nfs/dbraw/zinc/84/09/34/401840934.db2.gz VDRQOSVOLXLPPT-ZNMIVQPWSA-N 1 2 307.438 2.169 50 30 DEEALO N#Cc1ccc(C[NH+]2CCN(Cc3nc(C4CC4)no3)CC2)cc1 ZINC000029455101 401856491 /nfs/dbraw/zinc/85/64/91/401856491.db2.gz AEKKUQXMOINAGX-UHFFFAOYSA-N 1 2 323.400 2.136 50 30 DEEALO N#Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2ccccn2)CC1 ZINC000040474137 401925067 /nfs/dbraw/zinc/92/50/67/401925067.db2.gz LJLBZCQRRAUODR-UHFFFAOYSA-N 1 2 323.356 2.184 50 30 DEEALO C=CC[NH+]1CCN(C(=O)c2ccc(OCC)c(OCC)c2)CC1 ZINC000055069396 402075627 /nfs/dbraw/zinc/07/56/27/402075627.db2.gz SCSQRQSOPRJXIL-UHFFFAOYSA-N 1 2 318.417 2.428 50 30 DEEALO C[C@@H]1CN=C(N2CC[NH+](Cc3cccc(C#N)c3)CC2)S1 ZINC000096449198 402089687 /nfs/dbraw/zinc/08/96/87/402089687.db2.gz ZPKPWNUKAASWFE-CYBMUJFWSA-N 1 2 300.431 2.167 50 30 DEEALO N#Cc1ccc(N2C[C@H]3OCC[N@H+](Cc4ccccc4)[C@H]3C2)nc1 ZINC000096469733 402093086 /nfs/dbraw/zinc/09/30/86/402093086.db2.gz TZJZMUHFRLOCKJ-ZWKOTPCHSA-N 1 2 320.396 2.043 50 30 DEEALO N#Cc1ccc(N2C[C@H]3OCC[N@@H+](Cc4ccccc4)[C@H]3C2)nc1 ZINC000096469733 402093088 /nfs/dbraw/zinc/09/30/88/402093088.db2.gz TZJZMUHFRLOCKJ-ZWKOTPCHSA-N 1 2 320.396 2.043 50 30 DEEALO C=CC[N@@H+](CC(=O)Nc1cc(C)no1)Cc1cccc(C#N)c1 ZINC000063300347 402112375 /nfs/dbraw/zinc/11/23/75/402112375.db2.gz FXRMXYFECLUDNF-UHFFFAOYSA-N 1 2 310.357 2.481 50 30 DEEALO C=CC[N@H+](CC(=O)Nc1cc(C)no1)Cc1cccc(C#N)c1 ZINC000063300347 402112377 /nfs/dbraw/zinc/11/23/77/402112377.db2.gz FXRMXYFECLUDNF-UHFFFAOYSA-N 1 2 310.357 2.481 50 30 DEEALO C#CC[N@H+]1CCCC[C@H]1C(=O)Nc1cc(OC)c(OC)cc1C ZINC000069432433 402223636 /nfs/dbraw/zinc/22/36/36/402223636.db2.gz SSNCTJDEIFKFES-HNNXBMFYSA-N 1 2 316.401 2.438 50 30 DEEALO C#CC[N@@H+]1CCCC[C@H]1C(=O)Nc1cc(OC)c(OC)cc1C ZINC000069432433 402223639 /nfs/dbraw/zinc/22/36/39/402223639.db2.gz SSNCTJDEIFKFES-HNNXBMFYSA-N 1 2 316.401 2.438 50 30 DEEALO CCO[C@H]1CCC[N@@H+]([C@@H](C(=O)OC)c2cccc(C#N)c2)C1 ZINC000229862164 402345468 /nfs/dbraw/zinc/34/54/68/402345468.db2.gz VNZOOXNRVODOMR-JKSUJKDBSA-N 1 2 302.374 2.273 50 30 DEEALO CCO[C@H]1CCC[N@H+]([C@@H](C(=O)OC)c2cccc(C#N)c2)C1 ZINC000229862164 402345471 /nfs/dbraw/zinc/34/54/71/402345471.db2.gz VNZOOXNRVODOMR-JKSUJKDBSA-N 1 2 302.374 2.273 50 30 DEEALO Cc1nnc(CC(=O)NCc2cc[nH+]c(N3CCCCC3)c2)o1 ZINC000328906464 404171305 /nfs/dbraw/zinc/17/13/05/404171305.db2.gz KTPIPEVFQOEHRC-UHFFFAOYSA-N 1 2 315.377 2.463 50 30 DEEALO C[C@H](C#N)CN(C)C(=O)[C@H](c1ccccc1)[NH+]1CCSCC1 ZINC000065523111 525918185 /nfs/dbraw/zinc/91/81/85/525918185.db2.gz CDWUXAQWXVSRCK-ZBFHGGJFSA-N 1 2 317.458 2.395 50 30 DEEALO NC(=[NH+]OCC(=O)N1CCCCCC1)c1ccc(F)c(F)c1 ZINC000084339170 526804265 /nfs/dbraw/zinc/80/42/65/526804265.db2.gz ULLJNVPOXOAFCI-UHFFFAOYSA-N 1 2 311.332 2.004 50 30 DEEALO [NH2+]=C(NOC(=O)COc1ccc2ccccc2c1)c1ccncc1 ZINC000013598907 526809575 /nfs/dbraw/zinc/80/95/75/526809575.db2.gz OSSPALIVGARIJV-UHFFFAOYSA-N 1 2 321.336 2.477 50 30 DEEALO [NH2+]=C(NOC(=O)c1cccc(Cl)c1)c1ccc2nonc2c1 ZINC000004361997 526811293 /nfs/dbraw/zinc/81/12/93/526811293.db2.gz LXHBVUFDBMTCEZ-UHFFFAOYSA-N 1 2 316.704 2.354 50 30 DEEALO N#Cc1cc(COC(=O)c2ccc(-n3cc[nH+]c3)cc2)ccn1 ZINC000095463444 185371271 /nfs/dbraw/zinc/37/12/71/185371271.db2.gz YGRSGTMJAMDKSE-UHFFFAOYSA-N 1 2 304.309 2.496 50 30 DEEALO [NH2+]=C(NOC(=O)Nc1ccccc1)[C@@H]1COc2ccccc2O1 ZINC000004361895 181102643 /nfs/dbraw/zinc/10/26/43/181102643.db2.gz LPGNDHZNBMPAEY-AWEZNQCLSA-N 1 2 313.313 2.347 50 30 DEEALO Brc1cccc(OCC#CC[NH+]2CCOCC2)c1 ZINC000016623845 182054130 /nfs/dbraw/zinc/05/41/30/182054130.db2.gz LFBFWVQEAGJAGF-UHFFFAOYSA-N 1 2 310.191 2.164 50 30 DEEALO C=CCn1c(O)c(C[N@H+]2CCC[C@@H](C)C2)c(C)c(C#N)c1=O ZINC000019973710 182172355 /nfs/dbraw/zinc/17/23/55/182172355.db2.gz BQZOXFHOUBQPPD-GFCCVEGCSA-N 1 2 301.390 2.152 50 30 DEEALO C=CCn1c(O)c(C[N@@H+]2CCC[C@@H](C)C2)c(C)c(C#N)c1=O ZINC000019973710 182172357 /nfs/dbraw/zinc/17/23/57/182172357.db2.gz BQZOXFHOUBQPPD-GFCCVEGCSA-N 1 2 301.390 2.152 50 30 DEEALO C=CCn1c(=O)c([C@@H]2[NH2+]CCc3ccccc32)c(O)[nH]c1=S ZINC000020150100 182192101 /nfs/dbraw/zinc/19/21/01/182192101.db2.gz QJOYVMIBYWOGJW-CYBMUJFWSA-N 1 2 315.398 2.033 50 30 DEEALO C=CCn1c(O)c([C@@H]2[NH2+]CCc3ccccc32)c(=O)[nH]c1=S ZINC000020150100 182192104 /nfs/dbraw/zinc/19/21/04/182192104.db2.gz QJOYVMIBYWOGJW-CYBMUJFWSA-N 1 2 315.398 2.033 50 30 DEEALO Cc1[nH]ncc1C[NH2+][C@@H]1CCCN(c2ccc(C#N)cc2F)C1 ZINC000109351900 194258906 /nfs/dbraw/zinc/25/89/06/194258906.db2.gz NOGGSORLOCYNTN-OAHLLOKOSA-N 1 2 313.380 2.488 50 30 DEEALO N#Cc1ccc(NC[C@@H]2CC[N@H+](Cc3nc(C4CC4)no3)C2)nc1 ZINC000065502632 184355880 /nfs/dbraw/zinc/35/58/80/184355880.db2.gz MMNLGAIZINEQAI-ZDUSSCGKSA-N 1 2 324.388 2.148 50 30 DEEALO N#Cc1ccc(NC[C@@H]2CC[N@@H+](Cc3nc(C4CC4)no3)C2)nc1 ZINC000065502632 184355882 /nfs/dbraw/zinc/35/58/82/184355882.db2.gz MMNLGAIZINEQAI-ZDUSSCGKSA-N 1 2 324.388 2.148 50 30 DEEALO N#Cc1cccc(C(=O)NCc2cccnc2-n2cc[nH+]c2)c1 ZINC000032778081 401882550 /nfs/dbraw/zinc/88/25/50/401882550.db2.gz YAGJPPRFFAZVBD-UHFFFAOYSA-N 1 2 303.325 2.069 50 30 DEEALO N#Cc1ccc(C[N@H+]2CCC[C@H]2C(=O)NCC(F)(F)F)cc1 ZINC000054991298 402074191 /nfs/dbraw/zinc/07/41/91/402074191.db2.gz CJIFCPCQICAWJB-ZDUSSCGKSA-N 1 2 311.307 2.201 50 30 DEEALO N#Cc1ccc(C[N@@H+]2CCC[C@H]2C(=O)NCC(F)(F)F)cc1 ZINC000054991298 402074193 /nfs/dbraw/zinc/07/41/93/402074193.db2.gz CJIFCPCQICAWJB-ZDUSSCGKSA-N 1 2 311.307 2.201 50 30 DEEALO N#Cc1cnc(N2CC[NH+](Cc3cccnc3)CC2)c(Cl)c1 ZINC000263784501 402803285 /nfs/dbraw/zinc/80/32/85/402803285.db2.gz MGNGSQBSFWCIID-UHFFFAOYSA-N 1 2 313.792 2.324 50 30 DEEALO C#CC[NH+]1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1 ZINC000195560954 402850945 /nfs/dbraw/zinc/85/09/45/402850945.db2.gz QSVRDZIXTQAZFL-UHFFFAOYSA-N 1 2 316.405 2.023 50 30 DEEALO C=CC[NH+]1CCN(C(=O)c2cccc(-c3cccc(N)n3)c2)CC1 ZINC000426485611 405363137 /nfs/dbraw/zinc/36/31/37/405363137.db2.gz LPBUICJVOXMGQS-UHFFFAOYSA-N 1 2 322.412 2.275 50 30 DEEALO NC(=[NH+]OCC(=O)N1CCCCCC1)c1ccc(Cl)cc1 ZINC000048250043 424831035 /nfs/dbraw/zinc/83/10/35/424831035.db2.gz MRQWTSYELNRYRQ-UHFFFAOYSA-N 1 2 309.797 2.380 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2cccc(C)c2C)CC1 ZINC000020417927 518863367 /nfs/dbraw/zinc/86/33/67/518863367.db2.gz FUMQRFHZPRKEKO-INIZCTEOSA-N 1 2 302.418 2.401 50 30 DEEALO N#Cc1cccc(C2(NC(=O)[C@@H]3CCc4[nH+]c[nH]c4C3)CC2)c1 ZINC000408522679 534803432 /nfs/dbraw/zinc/80/34/32/534803432.db2.gz LLNUJOIMKFVXNS-CYBMUJFWSA-N 1 2 306.369 2.192 50 30 DEEALO N#Cc1cccc(C2(NC(=O)[C@@H]3CCc4[nH]c[nH+]c4C3)CC2)c1 ZINC000408522679 534803434 /nfs/dbraw/zinc/80/34/34/534803434.db2.gz LLNUJOIMKFVXNS-CYBMUJFWSA-N 1 2 306.369 2.192 50 30 DEEALO C#CCn1ccnc1CNc1[nH+]c2ccccc2n1CCOC ZINC000952964099 792810820 /nfs/dbraw/zinc/81/08/20/792810820.db2.gz OZTNSCKGBSRIOJ-UHFFFAOYSA-N 1 2 309.373 2.125 50 30 DEEALO Cc1[nH+]ccn1C1(C(=O)[O-])CC[NH+](Cc2ccccc2C#N)CC1 ZINC000072424407 191160617 /nfs/dbraw/zinc/16/06/17/191160617.db2.gz WWSYODGPCKHSPP-UHFFFAOYSA-N 1 2 324.384 2.139 50 30 DEEALO N#Cc1c(NC(=O)CC[NH+]2CCOCC2)sc2c1CCCC2 ZINC000022019062 182304695 /nfs/dbraw/zinc/30/46/95/182304695.db2.gz VHUNTLHDSHSRAE-UHFFFAOYSA-N 1 2 319.430 2.159 50 30 DEEALO [NH2+]=C(NOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccncc1 ZINC000004170170 401725652 /nfs/dbraw/zinc/72/56/52/401725652.db2.gz KZHMJQHLCKMMQP-UHFFFAOYSA-N 1 2 320.692 2.121 50 30 DEEALO N#Cc1ccccc1OCC[NH+]1CCN(Cc2cccnc2)CC1 ZINC000095977246 402040372 /nfs/dbraw/zinc/04/03/72/402040372.db2.gz RWMKRIFZSUYWQF-UHFFFAOYSA-N 1 2 322.412 2.150 50 30 DEEALO N#Cc1ccccc1OCCN1CC[NH+](Cc2cccnc2)CC1 ZINC000095977246 402040376 /nfs/dbraw/zinc/04/03/76/402040376.db2.gz RWMKRIFZSUYWQF-UHFFFAOYSA-N 1 2 322.412 2.150 50 30 DEEALO C=CCCC[C@H](C)NC(=O)N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC000097136836 402110422 /nfs/dbraw/zinc/11/04/22/402110422.db2.gz YEGTYSUKFQNYEC-AWEZNQCLSA-N 1 2 317.437 2.361 50 30 DEEALO C=CCNC(=O)[C@@H](C)[N@@H+]1CCCN(Cc2ccc(C)cc2)CC1 ZINC000032892860 518912186 /nfs/dbraw/zinc/91/21/86/518912186.db2.gz BLVQYMHNEMTTAU-QGZVFWFLSA-N 1 2 315.461 2.193 50 30 DEEALO C=CCNC(=O)[C@@H](C)[N@H+]1CCCN(Cc2ccc(C)cc2)CC1 ZINC000032892860 518912193 /nfs/dbraw/zinc/91/21/93/518912193.db2.gz BLVQYMHNEMTTAU-QGZVFWFLSA-N 1 2 315.461 2.193 50 30 DEEALO COc1cccc(C(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)c1 ZINC000004834249 525838405 /nfs/dbraw/zinc/83/84/05/525838405.db2.gz VJBZAAZOQSCECH-UHFFFAOYSA-N 1 2 315.285 2.081 50 30 DEEALO C#CC[N@H+](CCNC(C)=O)Cc1ccc(Br)s1 ZINC000408515874 526902019 /nfs/dbraw/zinc/90/20/19/526902019.db2.gz SHEPSYQUUZYDBE-UHFFFAOYSA-N 1 2 315.236 2.082 50 30 DEEALO C#CC[N@@H+](CCNC(C)=O)Cc1ccc(Br)s1 ZINC000408515874 526902015 /nfs/dbraw/zinc/90/20/15/526902015.db2.gz SHEPSYQUUZYDBE-UHFFFAOYSA-N 1 2 315.236 2.082 50 30 DEEALO COc1ccc(NC(=[NH2+])Nc2nc(C)cc(C)n2)cc1OC ZINC000006255626 181323654 /nfs/dbraw/zinc/32/36/54/181323654.db2.gz BRNDCVZHQYAEHA-UHFFFAOYSA-N 1 2 301.350 2.169 50 30 DEEALO C=CC[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000020160984 182194118 /nfs/dbraw/zinc/19/41/18/182194118.db2.gz QDZQSESJOBKOPZ-UHFFFAOYSA-N 1 2 309.207 2.393 50 30 DEEALO C=CCNC(=O)[C@@H](C)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022787833 182335427 /nfs/dbraw/zinc/33/54/27/182335427.db2.gz WLKZPRAYOYPKOK-PYUISTEWSA-N 1 2 313.445 2.008 50 30 DEEALO C=CCNC(=O)[C@@H](C)[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000022787833 182335428 /nfs/dbraw/zinc/33/54/28/182335428.db2.gz WLKZPRAYOYPKOK-PYUISTEWSA-N 1 2 313.445 2.008 50 30 DEEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)Cn2cc[nH+]c2)c1C#N ZINC000010809720 401772287 /nfs/dbraw/zinc/77/22/87/401772287.db2.gz ZKEOCOPKKIDBND-UHFFFAOYSA-N 1 2 323.356 2.453 50 30 DEEALO CCn1cc(C[N@H+](C)Cc2nc(-c3ccccn3)no2)cc1C#N ZINC000077318894 401810393 /nfs/dbraw/zinc/81/03/93/401810393.db2.gz YKZRBTRRBQAGHB-UHFFFAOYSA-N 1 2 322.372 2.457 50 30 DEEALO CCn1cc(C[N@@H+](C)Cc2nc(-c3ccccn3)no2)cc1C#N ZINC000077318894 401810395 /nfs/dbraw/zinc/81/03/95/401810395.db2.gz YKZRBTRRBQAGHB-UHFFFAOYSA-N 1 2 322.372 2.457 50 30 DEEALO C[C@](C#N)(NC(=O)C[N@@H+]1CCC[C@@H](C(F)(F)F)C1)C1CC1 ZINC000032832169 401884418 /nfs/dbraw/zinc/88/44/18/401884418.db2.gz DDZZRLUULKLOCZ-DGCLKSJQSA-N 1 2 303.328 2.069 50 30 DEEALO C[C@](C#N)(NC(=O)C[N@H+]1CCC[C@@H](C(F)(F)F)C1)C1CC1 ZINC000032832169 401884421 /nfs/dbraw/zinc/88/44/21/401884421.db2.gz DDZZRLUULKLOCZ-DGCLKSJQSA-N 1 2 303.328 2.069 50 30 DEEALO C#CC[N@@H+](C)CCC[NH2+]C1CC[NH+](CCc2ccccc2)CC1 ZINC000295127370 403767972 /nfs/dbraw/zinc/76/79/72/403767972.db2.gz ZMYFEUOWINLUES-UHFFFAOYSA-N 1 2 313.489 2.238 50 30 DEEALO CC(C)(C[NH+]1CCOCC1)NC(=O)c1ccc(F)c(C#N)c1 ZINC000331319606 527082452 /nfs/dbraw/zinc/08/24/52/527082452.db2.gz DTAURAPGQAKBIE-UHFFFAOYSA-N 1 2 305.353 2.113 50 30 DEEALO C#CCCC1(CCC(=O)N2CC[C@@H](Oc3cc[nH+]cc3)C2)N=N1 ZINC000952880835 792794472 /nfs/dbraw/zinc/79/44/72/792794472.db2.gz IWRLPIULHWRRKY-OAHLLOKOSA-N 1 2 312.373 2.417 50 30 DEEALO COC(=O)C[C@@H]1CSCC[N@@H+]1Cc1ccc(F)cc1C#N ZINC000095417556 185359383 /nfs/dbraw/zinc/35/93/83/185359383.db2.gz AIHMNVCHPQHNBE-CQSZACIVSA-N 1 2 308.378 2.178 50 30 DEEALO COC(=O)C[C@@H]1CSCC[N@H+]1Cc1ccc(F)cc1C#N ZINC000095417556 185359384 /nfs/dbraw/zinc/35/93/84/185359384.db2.gz AIHMNVCHPQHNBE-CQSZACIVSA-N 1 2 308.378 2.178 50 30 DEEALO Cc1occc1C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000017843605 182086935 /nfs/dbraw/zinc/08/69/35/182086935.db2.gz PCZGHWGPDRUEGE-UHFFFAOYSA-N 1 2 309.369 2.418 50 30 DEEALO N#Cc1nc(-c2ccc(F)cc2)oc1NCC[NH+]1CCOCC1 ZINC000019862961 182158001 /nfs/dbraw/zinc/15/80/01/182158001.db2.gz VIKGGMVBPDFZFM-UHFFFAOYSA-N 1 2 316.336 2.096 50 30 DEEALO CC(C)[C@H](C)NC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000022880861 182338952 /nfs/dbraw/zinc/33/89/52/182338952.db2.gz DKMVIBWLZIFJHY-HNNXBMFYSA-N 1 2 314.433 2.430 50 30 DEEALO Cc1cc(CN2CC[NH+](Cc3ccc(C#N)cc3F)CC2)no1 ZINC000040023629 183028348 /nfs/dbraw/zinc/02/83/48/183028348.db2.gz NORTUKGFCYUWNI-UHFFFAOYSA-N 1 2 314.364 2.312 50 30 DEEALO N#Cc1ccc(CN2CCCC[C@H]2C[NH+]2CCOCC2)c(F)c1 ZINC000109820320 194290337 /nfs/dbraw/zinc/29/03/37/194290337.db2.gz KAUPWAHZNKPHHG-KRWDZBQOSA-N 1 2 317.408 2.384 50 30 DEEALO Cc1ccc(C#N)cc1NC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000058453581 184119318 /nfs/dbraw/zinc/11/93/18/184119318.db2.gz ICVWDULSHRBJPA-UHFFFAOYSA-N 1 2 316.405 2.099 50 30 DEEALO COc1cccc(C(=O)NC(C)(C)C[NH+]2CCOCC2)c1F ZINC000331358379 533383951 /nfs/dbraw/zinc/38/39/51/533383951.db2.gz VCUQVKCJJGZARA-UHFFFAOYSA-N 1 2 310.369 2.250 50 30 DEEALO CC(C)COC(=O)N1CCC[N@H+](C[C@@H](C#N)CCC#N)CC1 ZINC000071902815 401695279 /nfs/dbraw/zinc/69/52/79/401695279.db2.gz MUCSYEXXCKCRDX-OAHLLOKOSA-N 1 2 306.410 2.230 50 30 DEEALO CC(C)COC(=O)N1CCC[N@@H+](C[C@@H](C#N)CCC#N)CC1 ZINC000071902815 401695281 /nfs/dbraw/zinc/69/52/81/401695281.db2.gz MUCSYEXXCKCRDX-OAHLLOKOSA-N 1 2 306.410 2.230 50 30 DEEALO C#CCOc1cc(F)ccc1NC(=O)NCCCn1cc[nH+]c1 ZINC000076081686 401780977 /nfs/dbraw/zinc/78/09/77/401780977.db2.gz YARGSAQCJZUIKP-UHFFFAOYSA-N 1 2 316.336 2.246 50 30 DEEALO N#Cc1cccc(C(=O)NCc2ccc(N3CCCC3)[nH+]c2)c1 ZINC000012987035 401794996 /nfs/dbraw/zinc/79/49/96/401794996.db2.gz AHJQTNBILBJJCD-UHFFFAOYSA-N 1 2 306.369 2.483 50 30 DEEALO C=CCN(Cc1ccccc1C)C(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000055325716 518785550 /nfs/dbraw/zinc/78/55/50/518785550.db2.gz IPNGHEXPHKRPIQ-QGZVFWFLSA-N 1 2 315.461 2.146 50 30 DEEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](C)Cc1ccc(Cl)nc1 ZINC000080914777 519807562 /nfs/dbraw/zinc/80/75/62/519807562.db2.gz VMRRIYYJBVCBKW-OAHLLOKOSA-N 1 2 308.813 2.221 50 30 DEEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+](C)Cc1ccc(Cl)nc1 ZINC000080914777 519807563 /nfs/dbraw/zinc/80/75/63/519807563.db2.gz VMRRIYYJBVCBKW-OAHLLOKOSA-N 1 2 308.813 2.221 50 30 DEEALO CC(C)Cc1nnc(NC(=O)C[N@H+](C)[C@H]2CC[C@@H](C#N)C2)s1 ZINC000330466425 528675127 /nfs/dbraw/zinc/67/51/27/528675127.db2.gz WTVXQJZSMJLJHR-NEPJUHHUSA-N 1 2 321.450 2.299 50 30 DEEALO CC(C)Cc1nnc(NC(=O)C[N@@H+](C)[C@H]2CC[C@@H](C#N)C2)s1 ZINC000330466425 528675131 /nfs/dbraw/zinc/67/51/31/528675131.db2.gz WTVXQJZSMJLJHR-NEPJUHHUSA-N 1 2 321.450 2.299 50 30 DEEALO COCC1(CNC(=O)N2CC[C@H](C)[C@H](n3cc[nH+]c3)C2)CCC1 ZINC000328586269 563566248 /nfs/dbraw/zinc/56/62/48/563566248.db2.gz LPSRGVNTUZOQNL-LSDHHAIUSA-N 1 2 320.437 2.497 50 30 DEEALO COCC1(C[NH+]=C([O-])N2CC[C@H](C)[C@H](n3cc[nH+]c3)C2)CCC1 ZINC000328586269 563566252 /nfs/dbraw/zinc/56/62/52/563566252.db2.gz LPSRGVNTUZOQNL-LSDHHAIUSA-N 1 2 320.437 2.497 50 30 DEEALO CCN(CC)c1ccc(C=[NH+]Nc2nc(C)cc(=O)[nH]2)c(O)c1 ZINC000606346881 360997967 /nfs/dbraw/zinc/99/79/67/360997967.db2.gz SIZRILDZWSFJEO-UHFFFAOYSA-N 1 2 315.377 2.488 50 30 DEEALO Cc1cc(NC(=O)[C@H](C)O[NH+]=C(N)c2ccc(Cl)cc2)no1 ZINC000021702311 182283921 /nfs/dbraw/zinc/28/39/21/182283921.db2.gz UTDQZQSYGPKNSS-VIFPVBQESA-N 1 2 322.752 2.301 50 30 DEEALO CC(C)[C@@H](C)NC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000022880856 182339392 /nfs/dbraw/zinc/33/93/92/182339392.db2.gz DKMVIBWLZIFJHY-OAHLLOKOSA-N 1 2 314.433 2.430 50 30 DEEALO N#Cc1ccsc1NC(=O)C[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000058250804 184095022 /nfs/dbraw/zinc/09/50/22/184095022.db2.gz ZXBJCVMJFOSHQW-UHFFFAOYSA-N 1 2 315.402 2.161 50 30 DEEALO [NH2+]=C(NOC(=O)COc1cccc2ccccc21)c1cccnc1 ZINC000005044416 401728189 /nfs/dbraw/zinc/72/81/89/401728189.db2.gz ZNVYBLGOYQTRRY-UHFFFAOYSA-N 1 2 321.336 2.477 50 30 DEEALO C[N@H+](Cc1ccc(C#N)cc1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000014094301 401806769 /nfs/dbraw/zinc/80/67/69/401806769.db2.gz MIODEUSRBWYFGW-UHFFFAOYSA-N 1 2 304.353 2.427 50 30 DEEALO C[N@@H+](Cc1ccc(C#N)cc1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000014094301 401806773 /nfs/dbraw/zinc/80/67/73/401806773.db2.gz MIODEUSRBWYFGW-UHFFFAOYSA-N 1 2 304.353 2.427 50 30 DEEALO Cn1cc(C[NH+]2CCN(C3CC3)CC2)c(-c2ccc(C#N)cc2)n1 ZINC000095995481 402044689 /nfs/dbraw/zinc/04/46/89/402044689.db2.gz NJDHUQHIIGAKAV-UHFFFAOYSA-N 1 2 321.428 2.239 50 30 DEEALO C=CCOc1ccc(C[N@H+]2CCC[C@H]2C(N)=O)c(OCC=C)c1 ZINC000055071392 402075640 /nfs/dbraw/zinc/07/56/40/402075640.db2.gz QUOKUNIKOWLCIY-INIZCTEOSA-N 1 2 316.401 2.266 50 30 DEEALO C=CCOc1ccc(C[N@@H+]2CCC[C@H]2C(N)=O)c(OCC=C)c1 ZINC000055071392 402075642 /nfs/dbraw/zinc/07/56/42/402075642.db2.gz QUOKUNIKOWLCIY-INIZCTEOSA-N 1 2 316.401 2.266 50 30 DEEALO COC(=O)c1ccc(C[N@H+](C)Cc2cc(C#N)ccc2F)[nH]1 ZINC000097081519 402104603 /nfs/dbraw/zinc/10/46/03/402104603.db2.gz ZXYBONILLBNYPH-UHFFFAOYSA-N 1 2 301.321 2.444 50 30 DEEALO COC(=O)c1ccc(C[N@@H+](C)Cc2cc(C#N)ccc2F)[nH]1 ZINC000097081519 402104605 /nfs/dbraw/zinc/10/46/05/402104605.db2.gz ZXYBONILLBNYPH-UHFFFAOYSA-N 1 2 301.321 2.444 50 30 DEEALO Cc1nc(CC(N)=[NH+]OCc2ccc([N+](=O)[O-])cc2)cs1 ZINC000063456913 402112966 /nfs/dbraw/zinc/11/29/66/402112966.db2.gz PYLIYFMEWCMUBH-UHFFFAOYSA-N 1 2 306.347 2.391 50 30 DEEALO C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1[nH]nc2c1C[N@H+](C)CC2 ZINC000071748659 402276288 /nfs/dbraw/zinc/27/62/88/402276288.db2.gz DSJDHGQLKNESKW-CHWSQXEVSA-N 1 2 300.406 2.133 50 30 DEEALO C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1[nH]nc2c1C[N@@H+](C)CC2 ZINC000071748659 402276289 /nfs/dbraw/zinc/27/62/89/402276289.db2.gz DSJDHGQLKNESKW-CHWSQXEVSA-N 1 2 300.406 2.133 50 30 DEEALO CC[C@H](O[NH+]=C(N)c1ccccc1)C(=O)Nc1cc(C)on1 ZINC000032758571 522828030 /nfs/dbraw/zinc/82/80/30/522828030.db2.gz HLVVFRCMLYRXLG-LBPRGKRZSA-N 1 2 302.334 2.037 50 30 DEEALO NC(=O)c1ccc(CO[NH+]=C(N)Cc2ccccc2Cl)cc1 ZINC000058369949 527051117 /nfs/dbraw/zinc/05/11/17/527051117.db2.gz PBODFSQXARVHAX-UHFFFAOYSA-N 1 2 317.776 2.470 50 30 DEEALO Cc1cnc(C[NH+]2CCN([C@H](C#N)c3ccccc3)CC2)cn1 ZINC000088523713 185254858 /nfs/dbraw/zinc/25/48/58/185254858.db2.gz HJORMZFRFAOZAT-GOSISDBHSA-N 1 2 307.401 2.168 50 30 DEEALO Cc1ccc(SCC(=O)ONC(=[NH2+])c2ccncc2)cc1 ZINC000005047638 181196177 /nfs/dbraw/zinc/19/61/77/181196177.db2.gz WPWSNZXGVDBEON-UHFFFAOYSA-N 1 2 301.371 2.346 50 30 DEEALO C=CCn1c(=O)[nH]nc1SCCn1c(C)[nH+]c2ccccc21 ZINC000158191881 355958565 /nfs/dbraw/zinc/95/85/65/355958565.db2.gz KUMBFZFICRYEPN-UHFFFAOYSA-N 1 2 315.402 2.208 50 30 DEEALO N#CCC[C@@H](C#N)C[N@H+]1CCCN(C(=O)c2ccccc2)CC1 ZINC000040497409 183081979 /nfs/dbraw/zinc/08/19/79/183081979.db2.gz YTLLYMGTYMKTFL-INIZCTEOSA-N 1 2 310.401 2.278 50 30 DEEALO N#CCC[C@@H](C#N)C[N@@H+]1CCCN(C(=O)c2ccccc2)CC1 ZINC000040497409 183081982 /nfs/dbraw/zinc/08/19/82/183081982.db2.gz YTLLYMGTYMKTFL-INIZCTEOSA-N 1 2 310.401 2.278 50 30 DEEALO CC(C)C[N@H+](Cc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1 ZINC000026653993 401841738 /nfs/dbraw/zinc/84/17/38/401841738.db2.gz UUPFYGYVXGOICO-MRXNPFEDSA-N 1 2 306.431 2.203 50 30 DEEALO CC(C)C[N@@H+](Cc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1 ZINC000026653993 401841742 /nfs/dbraw/zinc/84/17/42/401841742.db2.gz UUPFYGYVXGOICO-MRXNPFEDSA-N 1 2 306.431 2.203 50 30 DEEALO C=CC[N@H+](CC(=O)NC1(C#N)CCCC1)Cc1cccc(C#N)c1 ZINC000063300698 402112093 /nfs/dbraw/zinc/11/20/93/402112093.db2.gz BYPSFSRZIDLALV-UHFFFAOYSA-N 1 2 322.412 2.499 50 30 DEEALO C=CC[N@@H+](CC(=O)NC1(C#N)CCCC1)Cc1cccc(C#N)c1 ZINC000063300698 402112096 /nfs/dbraw/zinc/11/20/96/402112096.db2.gz BYPSFSRZIDLALV-UHFFFAOYSA-N 1 2 322.412 2.499 50 30 DEEALO C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000069930011 402251645 /nfs/dbraw/zinc/25/16/45/402251645.db2.gz FZJFKCJMGIKDHI-GDBMZVCRSA-N 1 2 324.384 2.386 50 30 DEEALO N#Cc1ccccc1N1CC[NH+](CCn2cc(Cl)cn2)CC1 ZINC000244882584 402451305 /nfs/dbraw/zinc/45/13/05/402451305.db2.gz XUMPYMDJWPFZJD-UHFFFAOYSA-N 1 2 315.808 2.230 50 30 DEEALO CC(=O)C[C@@](C)(O)C#CC[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000248289417 402585771 /nfs/dbraw/zinc/58/57/71/402585771.db2.gz JHQIZBXNUJVHRC-ROUUACIJSA-N 1 2 300.402 2.342 50 30 biogenic DEEALO CC(=O)C[C@@](C)(O)C#CC[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000248289417 402585772 /nfs/dbraw/zinc/58/57/72/402585772.db2.gz JHQIZBXNUJVHRC-ROUUACIJSA-N 1 2 300.402 2.342 50 30 biogenic DEEALO CN(CC[N@@H+]1CCOC(C)(C)C1)c1ncc(C#N)cc1Cl ZINC000278837622 402876801 /nfs/dbraw/zinc/87/68/01/402876801.db2.gz KPKAGWUSTFARRA-UHFFFAOYSA-N 1 2 308.813 2.154 50 30 DEEALO CN(CC[N@H+]1CCOC(C)(C)C1)c1ncc(C#N)cc1Cl ZINC000278837622 402876802 /nfs/dbraw/zinc/87/68/02/402876802.db2.gz KPKAGWUSTFARRA-UHFFFAOYSA-N 1 2 308.813 2.154 50 30 DEEALO COC[C@@H]1C[N@H+](Cc2cc(C#N)ccc2OC)CC(C)(C)O1 ZINC000330528171 404681354 /nfs/dbraw/zinc/68/13/54/404681354.db2.gz LPZCIIKUGPFCCN-HNNXBMFYSA-N 1 2 304.390 2.193 50 30 DEEALO COC[C@@H]1C[N@@H+](Cc2cc(C#N)ccc2OC)CC(C)(C)O1 ZINC000330528171 404681357 /nfs/dbraw/zinc/68/13/57/404681357.db2.gz LPZCIIKUGPFCCN-HNNXBMFYSA-N 1 2 304.390 2.193 50 30 DEEALO C[C@@H](Oc1cccc(Cl)c1)C(=O)ONC(=[NH2+])c1cccnc1 ZINC000004978492 525942923 /nfs/dbraw/zinc/94/29/23/525942923.db2.gz JBQVNWWLWBANOI-SNVBAGLBSA-N 1 2 319.748 2.366 50 30 DEEALO C=CCNC(=O)[C@@H](C)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000096923299 185391811 /nfs/dbraw/zinc/39/18/11/185391811.db2.gz WLKZPRAYOYPKOK-CGQZWFTASA-N 1 2 313.445 2.008 50 30 DEEALO C=CCNC(=O)[C@@H](C)[NH+]1CCN(C/C=C\c2ccccc2)CC1 ZINC000096923299 185391812 /nfs/dbraw/zinc/39/18/12/185391812.db2.gz WLKZPRAYOYPKOK-CGQZWFTASA-N 1 2 313.445 2.008 50 30 DEEALO CC(C)(O)C#Cc1ccc(C(=O)N2CCCn3c[nH+]cc3C2)cc1 ZINC000072172505 191069499 /nfs/dbraw/zinc/06/94/99/191069499.db2.gz CXMIIVJVUWTRNY-UHFFFAOYSA-N 1 2 323.396 2.052 50 30 DEEALO N#Cc1ccc(C[NH+]2CCN(Cc3nnc(C4CC4)o3)CC2)cc1 ZINC000071824657 354898099 /nfs/dbraw/zinc/89/80/99/354898099.db2.gz HBFNNXSHQMFPNY-UHFFFAOYSA-N 1 2 323.400 2.136 50 30 DEEALO Cc1ccc2nc(C3C(O)=CN(Cc4ccco4)C3=[NH2+])[nH]c2c1 ZINC000008844132 401756883 /nfs/dbraw/zinc/75/68/83/401756883.db2.gz ZWXZRUZFHZQDSO-UHFFFAOYSA-N 1 2 308.341 2.177 50 30 DEEALO C[C@H]1C[C@@H]1c1ccc(C[N@H+](CC(=O)NCCC#N)C2CC2)o1 ZINC000030152639 401861183 /nfs/dbraw/zinc/86/11/83/401861183.db2.gz ZIOMQKATQSWKIT-WFASDCNBSA-N 1 2 301.390 2.397 50 30 DEEALO C[C@H]1C[C@@H]1c1ccc(C[N@@H+](CC(=O)NCCC#N)C2CC2)o1 ZINC000030152639 401861184 /nfs/dbraw/zinc/86/11/84/401861184.db2.gz ZIOMQKATQSWKIT-WFASDCNBSA-N 1 2 301.390 2.397 50 30 DEEALO C#CC[N@@H+](CCCc1ccccc1C)[C@H]1CCS(=O)(=O)C1 ZINC000084693692 401909323 /nfs/dbraw/zinc/90/93/23/401909323.db2.gz WKYNVBBTBQEWKE-KRWDZBQOSA-N 1 2 305.443 2.050 50 30 DEEALO C#CC[N@H+](CCCc1ccccc1C)[C@H]1CCS(=O)(=O)C1 ZINC000084693692 401909324 /nfs/dbraw/zinc/90/93/24/401909324.db2.gz WKYNVBBTBQEWKE-KRWDZBQOSA-N 1 2 305.443 2.050 50 30 DEEALO C#CC[N@@H+](Cc1ccc(Cl)cc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000136168606 401961616 /nfs/dbraw/zinc/96/16/16/401961616.db2.gz GZIWSWRGCGLRHG-OAHLLOKOSA-N 1 2 311.834 2.271 50 30 DEEALO C#CC[N@H+](Cc1ccc(Cl)cc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000136168606 401961619 /nfs/dbraw/zinc/96/16/19/401961619.db2.gz GZIWSWRGCGLRHG-OAHLLOKOSA-N 1 2 311.834 2.271 50 30 DEEALO C[C@H](Oc1ccccc1)c1ccnc2nc(/[NH+]=C/N(C)C)nn21 ZINC000100912186 402142840 /nfs/dbraw/zinc/14/28/40/402142840.db2.gz ZWYOQNMHRGTUPL-HWQJWEFDSA-N 1 2 310.361 2.486 50 30 DEEALO CC(C)(O)C#Cc1ccc(C(=O)Nc2c[nH+]c3n2CCCC3)o1 ZINC000067884857 402177634 /nfs/dbraw/zinc/17/76/34/402177634.db2.gz MGFGGFHGZSXNJG-UHFFFAOYSA-N 1 2 313.357 2.187 50 30 DEEALO Cc1csc(N2CCC[N@H+](C[C@H](C#N)CCC#N)CC2)n1 ZINC000071825130 402283375 /nfs/dbraw/zinc/28/33/75/402283375.db2.gz HRZLWPTYVWNUND-AWEZNQCLSA-N 1 2 303.435 2.407 50 30 DEEALO Cc1csc(N2CCC[N@@H+](C[C@H](C#N)CCC#N)CC2)n1 ZINC000071825130 402283376 /nfs/dbraw/zinc/28/33/76/402283376.db2.gz HRZLWPTYVWNUND-AWEZNQCLSA-N 1 2 303.435 2.407 50 30 DEEALO CCCC[N@H+](Cc1cc(C#N)cs1)[C@@H]1CCS(=O)(=O)C1 ZINC000160788876 402360648 /nfs/dbraw/zinc/36/06/48/402360648.db2.gz DTDIDMDCFAEMJY-CYBMUJFWSA-N 1 2 312.460 2.409 50 30 DEEALO CCCC[N@@H+](Cc1cc(C#N)cs1)[C@@H]1CCS(=O)(=O)C1 ZINC000160788876 402360651 /nfs/dbraw/zinc/36/06/51/402360651.db2.gz DTDIDMDCFAEMJY-CYBMUJFWSA-N 1 2 312.460 2.409 50 30 DEEALO N#Cc1c(F)cccc1N1CCC([C@@H](O)c2[nH]cc[nH+]2)CC1 ZINC000253419696 402665174 /nfs/dbraw/zinc/66/51/74/402665174.db2.gz BEMIDRCMJKOVAD-OAHLLOKOSA-N 1 2 300.337 2.370 50 30 DEEALO N#Cc1ccc(CN(CC[NH+]2CCOCC2)c2ccccc2)o1 ZINC000191972510 402702198 /nfs/dbraw/zinc/70/21/98/402702198.db2.gz PVBCYVXUFHKSJB-UHFFFAOYSA-N 1 2 311.385 2.490 50 30 DEEALO Cc1c[nH]c([C@@H](C)NC(=O)c2cccc(C#CC(C)(C)O)c2)[nH+]1 ZINC000534666186 334318813 /nfs/dbraw/zinc/31/88/13/334318813.db2.gz WTSLXPRUKWQYKW-CYBMUJFWSA-N 1 2 311.385 2.332 50 30 DEEALO [NH2+]=C(NOC(=O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000004685102 353992623 /nfs/dbraw/zinc/99/26/23/353992623.db2.gz GYLWRGQDHSEZGW-UHFFFAOYSA-N 1 2 303.249 2.211 50 30 DEEALO CCc1cnc(C[N@H+](C)[C@@H]2CCN(C[C@H](C#N)CCC#N)C2)o1 ZINC000078899700 355283994 /nfs/dbraw/zinc/28/39/94/355283994.db2.gz AFIDDIIXDNHACZ-LSDHHAIUSA-N 1 2 315.421 2.187 50 30 DEEALO CCc1cnc(C[N@@H+](C)[C@@H]2CCN(C[C@H](C#N)CCC#N)C2)o1 ZINC000078899700 355283997 /nfs/dbraw/zinc/28/39/97/355283997.db2.gz AFIDDIIXDNHACZ-LSDHHAIUSA-N 1 2 315.421 2.187 50 30 DEEALO CCc1cnc(CN(C)[C@@H]2CC[N@H+](C[C@H](C#N)CCC#N)C2)o1 ZINC000078899700 355284000 /nfs/dbraw/zinc/28/40/00/355284000.db2.gz AFIDDIIXDNHACZ-LSDHHAIUSA-N 1 2 315.421 2.187 50 30 DEEALO CCc1cnc(CN(C)[C@@H]2CC[N@@H+](C[C@H](C#N)CCC#N)C2)o1 ZINC000078899700 355284003 /nfs/dbraw/zinc/28/40/03/355284003.db2.gz AFIDDIIXDNHACZ-LSDHHAIUSA-N 1 2 315.421 2.187 50 30 DEEALO CCn1cc(CCN2CC[NH+](Cc3ccc(C#N)cc3)CC2)cn1 ZINC000390834543 540135488 /nfs/dbraw/zinc/13/54/88/540135488.db2.gz BJZOQZLCADSCKP-UHFFFAOYSA-N 1 2 323.444 2.135 50 30 DEEALO C=CC[NH+]1CCN(C(=O)c2c(F)c(F)c(F)c(F)c2F)CC1 ZINC000020160944 182194110 /nfs/dbraw/zinc/19/41/10/182194110.db2.gz ISRYXZYLKOJVSP-UHFFFAOYSA-N 1 2 320.261 2.326 50 30 DEEALO C#CC[N@H+]1CCCC[C@@H]1C(=O)Nc1cnc(C(C)(C)C)nc1 ZINC000058420779 184116029 /nfs/dbraw/zinc/11/60/29/184116029.db2.gz QARWZUQLROXTMP-CQSZACIVSA-N 1 2 300.406 2.200 50 30 DEEALO C#CC[N@@H+]1CCCC[C@@H]1C(=O)Nc1cnc(C(C)(C)C)nc1 ZINC000058420779 184116031 /nfs/dbraw/zinc/11/60/31/184116031.db2.gz QARWZUQLROXTMP-CQSZACIVSA-N 1 2 300.406 2.200 50 30 DEEALO C=CCO[C@H](C)C(=O)NC[C@H](c1c(F)cccc1F)[NH+](C)C ZINC000071908877 401696212 /nfs/dbraw/zinc/69/62/12/401696212.db2.gz YZXWDCNIXYOFEZ-BXUZGUMPSA-N 1 2 312.360 2.275 50 30 DEEALO N#Cc1ccc(NC(=O)N2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000032779427 401883027 /nfs/dbraw/zinc/88/30/27/401883027.db2.gz GCIMOSQMVXXQTG-UHFFFAOYSA-N 1 2 321.384 2.303 50 30 DEEALO CC[C@H]1C[N@H+](CCS(=O)(=O)c2ccc(C#N)cc2)CCS1 ZINC000096448418 402089323 /nfs/dbraw/zinc/08/93/23/402089323.db2.gz YWIXYMBKQPLESB-AWEZNQCLSA-N 1 2 324.471 2.159 50 30 DEEALO CC[C@H]1C[N@@H+](CCS(=O)(=O)c2ccc(C#N)cc2)CCS1 ZINC000096448418 402089326 /nfs/dbraw/zinc/08/93/26/402089326.db2.gz YWIXYMBKQPLESB-AWEZNQCLSA-N 1 2 324.471 2.159 50 30 DEEALO C[C@H](c1ccsc1)[NH+]1CCN(C(=O)c2c[nH]c(C#N)c2)CC1 ZINC000097142221 402111003 /nfs/dbraw/zinc/11/10/03/402111003.db2.gz RSKZFJOZKSCDBC-GFCCVEGCSA-N 1 2 314.414 2.467 50 30 DEEALO CCc1ccc(C[NH+]2CCN(c3ncccc3C#N)CC2)nc1 ZINC000065393615 402123780 /nfs/dbraw/zinc/12/37/80/402123780.db2.gz QTNXABDDQALMSM-UHFFFAOYSA-N 1 2 307.401 2.233 50 30 DEEALO Cc1noc([C@H](C)N2CC[NH+](Cc3cccc(C#N)c3)CC2)n1 ZINC000069370343 402220586 /nfs/dbraw/zinc/22/05/86/402220586.db2.gz CJNXBJJVKOJNBP-ZDUSSCGKSA-N 1 2 311.389 2.129 50 30 DEEALO N#Cc1ccc(OCC[NH2+][C@@H](c2ncc[nH]2)c2cccnc2)cc1 ZINC000195073124 402830001 /nfs/dbraw/zinc/83/00/01/402830001.db2.gz QYLQTKORFKPCHN-QGZVFWFLSA-N 1 2 319.368 2.434 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@@H](CC)Oc2ccccc2C)CC1 ZINC000020572963 518863817 /nfs/dbraw/zinc/86/38/17/518863817.db2.gz JSKQIOSISREQNI-MRXNPFEDSA-N 1 2 302.418 2.483 50 30 DEEALO CC(=O)N(Cc1ncc(C(C)C)o1)[C@@H]1CC[N@H+](CCC#N)C1 ZINC000084630721 519473001 /nfs/dbraw/zinc/47/30/01/519473001.db2.gz DPTFFNOCNKGZRK-CQSZACIVSA-N 1 2 304.394 2.134 50 30 DEEALO CC(=O)N(Cc1ncc(C(C)C)o1)[C@@H]1CC[N@@H+](CCC#N)C1 ZINC000084630721 519473007 /nfs/dbraw/zinc/47/30/07/519473007.db2.gz DPTFFNOCNKGZRK-CQSZACIVSA-N 1 2 304.394 2.134 50 30 DEEALO Cc1cc(C)c(C)c(OCC(=O)ONC(=[NH2+])c2ccncc2)c1 ZINC000008553178 524247018 /nfs/dbraw/zinc/24/70/18/524247018.db2.gz VFFCMKCUQXFQLL-UHFFFAOYSA-N 1 2 313.357 2.249 50 30 DEEALO CCc1nnc([C@H]2C[N@@H+]([C@@H](C)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000083830070 539390126 /nfs/dbraw/zinc/39/01/26/539390126.db2.gz AKJZLVJVELFGCC-SWLSCSKDSA-N 1 2 311.389 2.373 50 30 DEEALO CCc1nnc([C@H]2C[N@H+]([C@@H](C)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000083830070 539390130 /nfs/dbraw/zinc/39/01/30/539390130.db2.gz AKJZLVJVELFGCC-SWLSCSKDSA-N 1 2 311.389 2.373 50 30 DEEALO N#CC1(C(=O)N2CC[NH+](Cc3ccncc3)CC2)CCCCC1 ZINC000057383948 184037137 /nfs/dbraw/zinc/03/71/37/184037137.db2.gz ZCZQZJALMYTONW-UHFFFAOYSA-N 1 2 312.417 2.200 50 30 DEEALO C#CC[N@@H+](Cc1ccc(Cl)cc1C)[C@H]1CCS(=O)(=O)C1 ZINC000136168640 401961684 /nfs/dbraw/zinc/96/16/84/401961684.db2.gz GZIWSWRGCGLRHG-HNNXBMFYSA-N 1 2 311.834 2.271 50 30 DEEALO C#CC[N@H+](Cc1ccc(Cl)cc1C)[C@H]1CCS(=O)(=O)C1 ZINC000136168640 401961687 /nfs/dbraw/zinc/96/16/87/401961687.db2.gz GZIWSWRGCGLRHG-HNNXBMFYSA-N 1 2 311.834 2.271 50 30 DEEALO N#Cc1cccc(OCCN2CC[NH+](Cc3ccccn3)CC2)c1 ZINC000051506644 402034787 /nfs/dbraw/zinc/03/47/87/402034787.db2.gz NMFIEJFFLFUYLG-UHFFFAOYSA-N 1 2 322.412 2.150 50 30 DEEALO Cc1cc([C@@H]2CCCN2c2[nH+]cnc3c2cnn3CCC#N)no1 ZINC000097200271 402115638 /nfs/dbraw/zinc/11/56/38/402115638.db2.gz DJFGPJITSGPWEK-AWEZNQCLSA-N 1 2 323.360 2.378 50 30 DEEALO N#CCCn1ncc2c1nc[nH+]c2N1CCc2sccc2C1 ZINC000097200075 402116245 /nfs/dbraw/zinc/11/62/45/402116245.db2.gz IJEZKYHGDLKBSP-UHFFFAOYSA-N 1 2 310.386 2.364 50 30 DEEALO COc1c2c(cc3c1[C@H](CC(=O)C=C(C)O)[N@H+](C)CC3)OCO2 ZINC000100746268 402142485 /nfs/dbraw/zinc/14/24/85/402142485.db2.gz OYQPPLXHBJXIDH-TZQNSNDFSA-N 1 2 319.357 2.374 50 30 biogenic DEEALO COc1c2c(cc3c1[C@H](CC(=O)C=C(C)O)[N@@H+](C)CC3)OCO2 ZINC000100746268 402142489 /nfs/dbraw/zinc/14/24/89/402142489.db2.gz OYQPPLXHBJXIDH-TZQNSNDFSA-N 1 2 319.357 2.374 50 30 biogenic DEEALO Cn1cc([C@@H]2CCC[N@@H+]2CC(=O)Nc2sccc2C#N)cn1 ZINC000071797271 402278815 /nfs/dbraw/zinc/27/88/15/402278815.db2.gz BHQIRRVMPVKQHV-ZDUSSCGKSA-N 1 2 315.402 2.129 50 30 DEEALO Cn1cc([C@@H]2CCC[N@H+]2CC(=O)Nc2sccc2C#N)cn1 ZINC000071797271 402278817 /nfs/dbraw/zinc/27/88/17/402278817.db2.gz BHQIRRVMPVKQHV-ZDUSSCGKSA-N 1 2 315.402 2.129 50 30 DEEALO Cc1ccc(NC(=O)[C@H]2CCC[N@@H+](Cc3cn(C)nn3)C2)nc1 ZINC000328901808 404170076 /nfs/dbraw/zinc/17/00/76/404170076.db2.gz ZNWPHBQUNYFNNH-ZDUSSCGKSA-N 1 2 314.393 2.019 50 30 DEEALO Cc1ccc(NC(=O)[C@H]2CCC[N@H+](Cc3cn(C)nn3)C2)nc1 ZINC000328901808 404170083 /nfs/dbraw/zinc/17/00/83/404170083.db2.gz ZNWPHBQUNYFNNH-ZDUSSCGKSA-N 1 2 314.393 2.019 50 30 DEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)C3(C#N)CCCC3)CC2)cc1 ZINC000032084145 424807648 /nfs/dbraw/zinc/80/76/48/424807648.db2.gz KKFUJYNKCRSPSB-UHFFFAOYSA-N 1 2 322.412 2.286 50 30 DEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)N3CCCCC3)CC2)cc1 ZINC000022474670 294911884 /nfs/dbraw/zinc/91/18/84/294911884.db2.gz RSWXSNQEUKRANK-UHFFFAOYSA-N 1 2 312.417 2.282 50 30 DEEALO C=CC[NH+]1CCN(C(=O)COc2ccc(F)c(Cl)c2)CC1 ZINC000020160900 518861838 /nfs/dbraw/zinc/86/18/38/518861838.db2.gz YAMSBKDKRMLPFA-UHFFFAOYSA-N 1 2 312.772 2.188 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2ccccc2Cl)CC1 ZINC000013321027 518863592 /nfs/dbraw/zinc/86/35/92/518863592.db2.gz HWJIUFPBXAZUQG-CYBMUJFWSA-N 1 2 308.809 2.438 50 30 DEEALO [NH2+]=C(NOC(=O)Oc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000018161844 526803893 /nfs/dbraw/zinc/80/38/93/526803893.db2.gz SMLYTUXSARWMRU-UHFFFAOYSA-N 1 2 301.258 2.431 50 30 DEEALO C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000069895692 190835223 /nfs/dbraw/zinc/83/52/23/190835223.db2.gz ITRWACUUEKJHSK-GDBMZVCRSA-N 1 2 324.384 2.386 50 30 DEEALO N#Cc1ccc(NC[C@@H]2CC[N@H+](Cc3nnc(C4CC4)o3)C2)nc1 ZINC000065494330 184354644 /nfs/dbraw/zinc/35/46/44/184354644.db2.gz FSGYSQAPRMKLDU-ZDUSSCGKSA-N 1 2 324.388 2.148 50 30 DEEALO N#Cc1ccc(NC[C@@H]2CC[N@@H+](Cc3nnc(C4CC4)o3)C2)nc1 ZINC000065494330 184354646 /nfs/dbraw/zinc/35/46/46/184354646.db2.gz FSGYSQAPRMKLDU-ZDUSSCGKSA-N 1 2 324.388 2.148 50 30 DEEALO C#CC[N@H+]1CCCC[C@@H]1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 ZINC000075137916 401751373 /nfs/dbraw/zinc/75/13/73/401751373.db2.gz NTWSFAWVUQTUQA-XJKSGUPXSA-N 1 2 310.401 2.228 50 30 DEEALO C#CC[N@@H+]1CCCC[C@@H]1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 ZINC000075137916 401751376 /nfs/dbraw/zinc/75/13/76/401751376.db2.gz NTWSFAWVUQTUQA-XJKSGUPXSA-N 1 2 310.401 2.228 50 30 DEEALO C[C@@H](C(=O)N1CCCN(c2ccc(C#N)cc2)CC1)n1cc[nH+]c1 ZINC000053211517 402053097 /nfs/dbraw/zinc/05/30/97/402053097.db2.gz DADNITALGZHTAZ-HNNXBMFYSA-N 1 2 323.400 2.055 50 30 DEEALO C=CCn1cc(C[NH2+][C@H](C(=O)N(C)C)c2ccccc2)c(C)n1 ZINC000055088260 402075499 /nfs/dbraw/zinc/07/54/99/402075499.db2.gz BXVXYYZUINPGBB-KRWDZBQOSA-N 1 2 312.417 2.297 50 30 DEEALO C=CCn1cc(C[NH+]2CCN(C(=O)C(C)(C)C)CC2)c(C)n1 ZINC000055326584 402079698 /nfs/dbraw/zinc/07/96/98/402079698.db2.gz MZJSSLGJKIHRMY-UHFFFAOYSA-N 1 2 304.438 2.068 50 30 DEEALO N#CCCC[NH+]1CCN(Cc2nc(-c3cccs3)no2)CC1 ZINC000069440482 402223805 /nfs/dbraw/zinc/22/38/05/402223805.db2.gz OAFHPCHXBKEMNZ-UHFFFAOYSA-N 1 2 317.418 2.219 50 30 DEEALO N#Cc1cccnc1N1C[C@@H]2[C@H](C1)OCC[N@@H+]2Cc1ccccc1 ZINC000229881840 402345492 /nfs/dbraw/zinc/34/54/92/402345492.db2.gz XJKQJMGWNXAIQE-MSOLQXFVSA-N 1 2 320.396 2.043 50 30 DEEALO N#Cc1cccnc1N1C[C@@H]2[C@H](C1)OCC[N@H+]2Cc1ccccc1 ZINC000229881840 402345494 /nfs/dbraw/zinc/34/54/94/402345494.db2.gz XJKQJMGWNXAIQE-MSOLQXFVSA-N 1 2 320.396 2.043 50 30 DEEALO N#Cc1ccc(C[N@H+]2C[C@@H](Oc3ccccc3)C[C@H]2C(N)=O)cc1 ZINC000575552768 406812385 /nfs/dbraw/zinc/81/23/85/406812385.db2.gz PKTOVTLQZRFYAN-ROUUACIJSA-N 1 2 321.380 2.065 50 30 DEEALO N#Cc1ccc(C[N@@H+]2C[C@@H](Oc3ccccc3)C[C@H]2C(N)=O)cc1 ZINC000575552768 406812388 /nfs/dbraw/zinc/81/23/88/406812388.db2.gz PKTOVTLQZRFYAN-ROUUACIJSA-N 1 2 321.380 2.065 50 30 DEEALO C=CCNC(=O)c1ccc(N2CCC(n3cc[nH+]c3)CC2)nc1 ZINC000079089424 185156363 /nfs/dbraw/zinc/15/63/63/185156363.db2.gz NMCCJKXYPUGCQZ-UHFFFAOYSA-N 1 2 311.389 2.035 50 30 DEEALO Cc1c(C[NH+]2CCN(Cc3ncccc3C)CC2)cc(C#N)n1C ZINC000072146340 191052717 /nfs/dbraw/zinc/05/27/17/191052717.db2.gz HFEIAUUKHAFFHQ-UHFFFAOYSA-N 1 2 323.444 2.226 50 30 DEEALO C[C@@H](c1ccccn1)[NH+]1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000097378936 355705086 /nfs/dbraw/zinc/70/50/86/355705086.db2.gz QDAAHCAOVKHKBL-HNNXBMFYSA-N 1 2 320.396 2.472 50 30 DEEALO Cc1ccccc1-c1nc(C#N)c(NCC[NH+]2CCOCC2)o1 ZINC000020150149 182192229 /nfs/dbraw/zinc/19/22/29/182192229.db2.gz ZRCRIWPJQSUPGZ-UHFFFAOYSA-N 1 2 312.373 2.266 50 30 DEEALO C=CC[NH+]1CCN(C(=O)c2ccc(Br)s2)CC1 ZINC000020160977 182194199 /nfs/dbraw/zinc/19/41/99/182194199.db2.gz ZJQWZZHGGTULFG-UHFFFAOYSA-N 1 2 315.236 2.454 50 30 DEEALO N#Cc1ccc(NC[C@H]2CC[N@H+](Cc3nc(C4CC4)no3)C2)nc1 ZINC000065502637 184356044 /nfs/dbraw/zinc/35/60/44/184356044.db2.gz MMNLGAIZINEQAI-CYBMUJFWSA-N 1 2 324.388 2.148 50 30 DEEALO N#Cc1ccc(NC[C@H]2CC[N@@H+](Cc3nc(C4CC4)no3)C2)nc1 ZINC000065502637 184356046 /nfs/dbraw/zinc/35/60/46/184356046.db2.gz MMNLGAIZINEQAI-CYBMUJFWSA-N 1 2 324.388 2.148 50 30 DEEALO COc1ccc(/C=[NH+]/CCNS(=O)(=O)c2ccccc2)cc1 ZINC000009226770 401760389 /nfs/dbraw/zinc/76/03/89/401760389.db2.gz NAZJVRMPASFZHI-GHRIWEEISA-N 1 2 318.398 2.093 50 30 DEEALO C#CC[N@@H+](CCCc1ccccc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000084693691 401909253 /nfs/dbraw/zinc/90/92/53/401909253.db2.gz WKYNVBBTBQEWKE-QGZVFWFLSA-N 1 2 305.443 2.050 50 30 DEEALO C#CC[N@H+](CCCc1ccccc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000084693691 401909255 /nfs/dbraw/zinc/90/92/55/401909255.db2.gz WKYNVBBTBQEWKE-QGZVFWFLSA-N 1 2 305.443 2.050 50 30 DEEALO Cc1nnc(N2CC[C@H](CNc3cccc[nH+]3)C2)c(C#N)c1C ZINC000097200885 402116053 /nfs/dbraw/zinc/11/60/53/402116053.db2.gz GDRODGBQTYIZTI-CQSZACIVSA-N 1 2 308.389 2.299 50 30 DEEALO Cc1cc(C)n(CCCNc2[nH+]cnc3c2cnn3CCC#N)n1 ZINC000097199978 402116127 /nfs/dbraw/zinc/11/61/27/402116127.db2.gz QCMBOYLKWSBUIH-UHFFFAOYSA-N 1 2 324.392 2.056 50 30 DEEALO CCc1nc(C[N@@H+]2CCCN(c3ccc(C#N)cc3)CC2)no1 ZINC000054316915 402066026 /nfs/dbraw/zinc/06/60/26/402066026.db2.gz MGMQOQHASGIHNF-UHFFFAOYSA-N 1 2 311.389 2.216 50 30 DEEALO CCc1nc(C[N@H+]2CCCN(c3ccc(C#N)cc3)CC2)no1 ZINC000054316915 402066030 /nfs/dbraw/zinc/06/60/30/402066030.db2.gz MGMQOQHASGIHNF-UHFFFAOYSA-N 1 2 311.389 2.216 50 30 DEEALO N#Cc1ccc(C[N@@H+]2CCc3nc(-c4cn[nH]c4)[nH]c3C2)cc1 ZINC000215440143 402283154 /nfs/dbraw/zinc/28/31/54/402283154.db2.gz ZGMLSTUAYXUQJD-UHFFFAOYSA-N 1 2 304.357 2.230 50 30 DEEALO N#Cc1ccc(C[N@H+]2CCc3nc(-c4cn[nH]c4)[nH]c3C2)cc1 ZINC000215440143 402283155 /nfs/dbraw/zinc/28/31/55/402283155.db2.gz ZGMLSTUAYXUQJD-UHFFFAOYSA-N 1 2 304.357 2.230 50 30 DEEALO COc1ccc2c(c1)C[N@@H+](CC(=O)N[C@@](C)(C#N)C(C)C)CC2 ZINC000170593148 402506211 /nfs/dbraw/zinc/50/62/11/402506211.db2.gz WSRADXDHPIGMOZ-SFHVURJKSA-N 1 2 315.417 2.108 50 30 DEEALO COc1ccc2c(c1)C[N@H+](CC(=O)N[C@@](C)(C#N)C(C)C)CC2 ZINC000170593148 402506215 /nfs/dbraw/zinc/50/62/15/402506215.db2.gz WSRADXDHPIGMOZ-SFHVURJKSA-N 1 2 315.417 2.108 50 30 DEEALO Cc1c(C(=O)N2CC[NH+](C)CC2)oc2c1/C(=N\O)CC(C)(C)C2 ZINC000100931424 278586150 /nfs/dbraw/zinc/58/61/50/278586150.db2.gz ZYZNSDKFSKNHOA-PDGQHHTCSA-N 1 2 319.405 2.126 50 30 DEEALO CC(C)(C#CC[NH+]1CCOCC1)OCCOCc1ccccc1 ZINC000020230921 518504401 /nfs/dbraw/zinc/50/44/01/518504401.db2.gz JONMYJMHWAFKQI-UHFFFAOYSA-N 1 2 317.429 2.334 50 30 DEEALO N#CCNC(=O)C[NH2+][C@@H](c1cccc(Cl)c1)c1ccccn1 ZINC000079111159 526471400 /nfs/dbraw/zinc/47/14/00/526471400.db2.gz RUTCHJFEYNEXHP-INIZCTEOSA-N 1 2 314.776 2.054 50 30 DEEALO [NH2+]=C(NOC(=O)CCc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004934871 526808555 /nfs/dbraw/zinc/80/85/55/526808555.db2.gz BACPBWYFBUCRHK-UHFFFAOYSA-N 1 2 313.313 2.391 50 30 DEEALO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccncc1 ZINC000004723520 526810646 /nfs/dbraw/zinc/81/06/46/526810646.db2.gz SHCYTESUGNVLSO-UHFFFAOYSA-N 1 2 320.692 2.121 50 30 DEEALO Cc1noc([C@@H]2CCC[N@@H+]2Cc2cc(C#CCO)cs2)n1 ZINC000828644574 783837132 /nfs/dbraw/zinc/83/71/32/783837132.db2.gz FZWUBNCQDRDTJA-AWEZNQCLSA-N 1 2 303.387 2.120 50 30 DEEALO Cc1noc([C@@H]2CCC[N@H+]2Cc2cc(C#CCO)cs2)n1 ZINC000828644574 783837139 /nfs/dbraw/zinc/83/71/39/783837139.db2.gz FZWUBNCQDRDTJA-AWEZNQCLSA-N 1 2 303.387 2.120 50 30 DEEALO CCN(c1cc[nH+]cc1)S(=O)(=O)c1cccc(F)c1C#N ZINC000089977085 185273103 /nfs/dbraw/zinc/27/31/03/185273103.db2.gz ZPRYWRIVRWURBE-UHFFFAOYSA-N 1 2 305.334 2.308 50 30 DEEALO C[C@H](Nc1cc(N2CCC[C@@H]2CO)nc[nH+]1)c1ccc(C#N)cc1 ZINC000072276104 191097834 /nfs/dbraw/zinc/09/78/34/191097834.db2.gz GQYQOBSFIAZYIL-XJKSGUPXSA-N 1 2 323.400 2.482 50 30 DEEALO C[C@H](Nc1cc(N2CCC[C@@H]2CO)[nH+]cn1)c1ccc(C#N)cc1 ZINC000072276104 191097836 /nfs/dbraw/zinc/09/78/36/191097836.db2.gz GQYQOBSFIAZYIL-XJKSGUPXSA-N 1 2 323.400 2.482 50 30 DEEALO CN(C)c1cc(CNC(=O)Nc2ccc(F)cc2C#N)cc[nH+]1 ZINC000097473150 402125786 /nfs/dbraw/zinc/12/57/86/402125786.db2.gz XZCSAZWWKOAXJF-UHFFFAOYSA-N 1 2 313.336 2.480 50 30 DEEALO N#Cc1ccc(C(=O)N2CCCC[C@@H]2CCn2cc[nH+]c2)cn1 ZINC000222595647 402308138 /nfs/dbraw/zinc/30/81/38/402308138.db2.gz XPCCWWAQQXTNHX-MRXNPFEDSA-N 1 2 309.373 2.235 50 30 DEEALO CC(=[NH+]NC(=S)NC[C@@H]1CCCO1)c1ccc(N(C)C)cc1 ZINC000254840264 402671990 /nfs/dbraw/zinc/67/19/90/402671990.db2.gz AAKKFDRCEFAGTK-HNNXBMFYSA-N 1 2 320.462 2.120 50 30 DEEALO N#CCC[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000032900888 526459050 /nfs/dbraw/zinc/45/90/50/526459050.db2.gz BLWMZKBPZRXUPJ-UHFFFAOYSA-N 1 2 300.358 2.266 50 30 DEEALO CCc1nnc([C@@H]2C[N@@H+]([C@@H](C)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000083830069 539390412 /nfs/dbraw/zinc/39/04/12/539390412.db2.gz AKJZLVJVELFGCC-WFASDCNBSA-N 1 2 311.389 2.373 50 30 DEEALO CCc1nnc([C@@H]2C[N@H+]([C@@H](C)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000083830069 539390414 /nfs/dbraw/zinc/39/04/14/539390414.db2.gz AKJZLVJVELFGCC-WFASDCNBSA-N 1 2 311.389 2.373 50 30 DEEALO COc1ccc(C(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004723515 181142488 /nfs/dbraw/zinc/14/24/88/181142488.db2.gz HPEGXABOKQTPRP-UHFFFAOYSA-N 1 2 315.285 2.081 50 30 DEEALO N#CC1(C(=O)N2CC[NH+](Cc3cccnc3)CC2)CCCCC1 ZINC000057428754 184038180 /nfs/dbraw/zinc/03/81/80/184038180.db2.gz DJCXGWUGPHCUOU-UHFFFAOYSA-N 1 2 312.417 2.200 50 30 DEEALO N#Cc1ccc(NC[C@H]2CC[N@H+](Cc3nnc(C4CC4)o3)C2)nc1 ZINC000065494334 184354617 /nfs/dbraw/zinc/35/46/17/184354617.db2.gz FSGYSQAPRMKLDU-CYBMUJFWSA-N 1 2 324.388 2.148 50 30 DEEALO N#Cc1ccc(NC[C@H]2CC[N@@H+](Cc3nnc(C4CC4)o3)C2)nc1 ZINC000065494334 184354619 /nfs/dbraw/zinc/35/46/19/184354619.db2.gz FSGYSQAPRMKLDU-CYBMUJFWSA-N 1 2 324.388 2.148 50 30 DEEALO C[C@H]1C[C@H]1c1ccc(C[N@H+](CC(=O)NCCC#N)C2CC2)o1 ZINC000030152641 401861174 /nfs/dbraw/zinc/86/11/74/401861174.db2.gz ZIOMQKATQSWKIT-SWLSCSKDSA-N 1 2 301.390 2.397 50 30 DEEALO C[C@H]1C[C@H]1c1ccc(C[N@@H+](CC(=O)NCCC#N)C2CC2)o1 ZINC000030152641 401861175 /nfs/dbraw/zinc/86/11/75/401861175.db2.gz ZIOMQKATQSWKIT-SWLSCSKDSA-N 1 2 301.390 2.397 50 30 DEEALO CC(C)(C#N)c1nc(-c2cccc(C[NH+]3CCOCC3)c2)no1 ZINC000096449317 402090004 /nfs/dbraw/zinc/09/00/04/402090004.db2.gz GTAJLRDEZIHJIH-UHFFFAOYSA-N 1 2 312.373 2.370 50 30 DEEALO C[C@@H](CC#N)[N@H+](C)CCCOc1cccc(S(C)(=O)=O)c1 ZINC000057909545 402098299 /nfs/dbraw/zinc/09/82/99/402098299.db2.gz LEQPKEZOULVXRO-ZDUSSCGKSA-N 1 2 310.419 2.093 50 30 DEEALO C[C@@H](CC#N)[N@@H+](C)CCCOc1cccc(S(C)(=O)=O)c1 ZINC000057909545 402098301 /nfs/dbraw/zinc/09/83/01/402098301.db2.gz LEQPKEZOULVXRO-ZDUSSCGKSA-N 1 2 310.419 2.093 50 30 DEEALO CN(Cc1cccc(C#N)c1)c1[nH+]cnc2c1cnn2CCC#N ZINC000097199922 402115666 /nfs/dbraw/zinc/11/56/66/402115666.db2.gz LLOVNMJKPTVJLP-UHFFFAOYSA-N 1 2 317.356 2.248 50 30 DEEALO O=C1c2ccccc2C(=O)C(NCCCn2cc[nH+]c2)=C1Cl ZINC000100244762 402140698 /nfs/dbraw/zinc/14/06/98/402140698.db2.gz SREBQEPGZTUGJM-UHFFFAOYSA-N 1 2 315.760 2.392 50 30 DEEALO C=CCNC(=O)N1CC[NH+]([C@@H](C)c2ccccc2OC)CC1 ZINC000069698924 402239355 /nfs/dbraw/zinc/23/93/55/402239355.db2.gz SMBYKSAHYHTQHN-AWEZNQCLSA-N 1 2 303.406 2.269 50 30 DEEALO COC[C@H]1C[N@H+](Cc2cc(C#N)ccc2OC)CC(C)(C)O1 ZINC000330528172 404680607 /nfs/dbraw/zinc/68/06/07/404680607.db2.gz LPZCIIKUGPFCCN-OAHLLOKOSA-N 1 2 304.390 2.193 50 30 DEEALO COC[C@H]1C[N@@H+](Cc2cc(C#N)ccc2OC)CC(C)(C)O1 ZINC000330528172 404680613 /nfs/dbraw/zinc/68/06/13/404680613.db2.gz 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182158094 /nfs/dbraw/zinc/15/80/94/182158094.db2.gz KQUKLTYUOYHMQI-UHFFFAOYSA-N 1 2 312.373 2.266 50 30 DEEALO CC(C)(CNc1snc(Cl)c1C#N)[NH+]1CCOCC1 ZINC000047405247 183590388 /nfs/dbraw/zinc/59/03/88/183590388.db2.gz WNJGKIAOVNEDAZ-UHFFFAOYSA-N 1 2 300.815 2.191 50 30 DEEALO C=CCSCC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000072286718 401706523 /nfs/dbraw/zinc/70/65/23/401706523.db2.gz MFULDGRFAJCEHF-UHFFFAOYSA-N 1 2 306.431 2.377 50 30 DEEALO COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c[nH+]c[nH]1 ZINC000020421645 401823695 /nfs/dbraw/zinc/82/36/95/401823695.db2.gz RIOCWNICOOZIDQ-HNNXBMFYSA-N 1 2 315.373 2.187 50 30 DEEALO COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c[nH]c[nH+]1 ZINC000020421645 401823696 /nfs/dbraw/zinc/82/36/96/401823696.db2.gz RIOCWNICOOZIDQ-HNNXBMFYSA-N 1 2 315.373 2.187 50 30 DEEALO C=CCNC(=O)[C@H](C)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000096318385 402077288 /nfs/dbraw/zinc/07/72/88/402077288.db2.gz BFQLMASJOMGXCG-ZDUSSCGKSA-N 1 2 307.825 2.153 50 30 DEEALO C=CCCO[C@@H](C)C(=O)N1CC[NH+](Cc2cccc(O)c2)CC1 ZINC000096415617 402081191 /nfs/dbraw/zinc/08/11/91/402081191.db2.gz BJFUKRIRBZBUNA-HNNXBMFYSA-N 1 2 318.417 2.018 50 30 DEEALO N#Cc1ccccc1NC(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000055554895 402084045 /nfs/dbraw/zinc/08/40/45/402084045.db2.gz CWHZZCOUGLQMGC-UHFFFAOYSA-N 1 2 320.396 2.319 50 30 DEEALO CN(Cc1[nH+]ccn1Cc1ccccc1)c1nccnc1C#N ZINC000096489020 402095234 /nfs/dbraw/zinc/09/52/34/402095234.db2.gz PWIXIBMOTNVNCQ-UHFFFAOYSA-N 1 2 304.357 2.229 50 30 DEEALO Cc1csc(CCNc2[nH+]cnc3c2cnn3CCC#N)n1 ZINC000097200396 402116074 /nfs/dbraw/zinc/11/60/74/402116074.db2.gz URQCAGWOTKIMQK-UHFFFAOYSA-N 1 2 313.390 2.160 50 30 DEEALO CCn1cc[nH+]c1CN1CCN(c2cccc(F)c2C#N)CC1 ZINC000065621936 402126686 /nfs/dbraw/zinc/12/66/86/402126686.db2.gz SXKPFBPXMWVGAP-UHFFFAOYSA-N 1 2 313.380 2.236 50 30 DEEALO Cc1cnn(C2C[NH+](CCC(=O)Nc3sccc3C#N)C2)c1 ZINC000069569647 402231945 /nfs/dbraw/zinc/23/19/45/402231945.db2.gz HALHLHJRSCEZNF-UHFFFAOYSA-N 1 2 315.402 2.010 50 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402081136 /nfs/dbraw/zinc/08/11/36/402081136.db2.gz BJFUKRIRBZBUNA-OAHLLOKOSA-N 1 2 318.417 2.018 50 30 DEEALO C=CCCC[C@@H](C)NC(=O)N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC000097136842 402110502 /nfs/dbraw/zinc/11/05/02/402110502.db2.gz YEGTYSUKFQNYEC-CQSZACIVSA-N 1 2 317.437 2.361 50 30 DEEALO N#Cc1ccc(OCC[N@@H+]2CCO[C@@H](c3nccs3)C2)cc1 ZINC000097203670 402117562 /nfs/dbraw/zinc/11/75/62/402117562.db2.gz VBMYXRWFBUWFRW-OAHLLOKOSA-N 1 2 315.398 2.467 50 30 DEEALO N#Cc1ccc(OCC[N@H+]2CCO[C@@H](c3nccs3)C2)cc1 ZINC000097203670 402117564 /nfs/dbraw/zinc/11/75/64/402117564.db2.gz VBMYXRWFBUWFRW-OAHLLOKOSA-N 1 2 315.398 2.467 50 30 DEEALO Cc1cc(N)nc(SCC(=O)N(CC#N)c2ccccc2)[nH+]1 ZINC000007049297 525042141 /nfs/dbraw/zinc/04/21/41/525042141.db2.gz JPHCRUSFEDNIAT-UHFFFAOYSA-N 1 2 313.386 2.016 50 30 DEEALO N#CC1(NC(=O)C[N@H+]2CCC[C@H](C(F)(F)F)C2)CCCC1 ZINC000023992419 526433384 /nfs/dbraw/zinc/43/33/84/526433384.db2.gz JPTSAIVIDDDHOY-NSHDSACASA-N 1 2 303.328 2.213 50 30 DEEALO N#CC1(NC(=O)C[N@@H+]2CCC[C@H](C(F)(F)F)C2)CCCC1 ZINC000023992419 526433388 /nfs/dbraw/zinc/43/33/88/526433388.db2.gz JPTSAIVIDDDHOY-NSHDSACASA-N 1 2 303.328 2.213 50 30 DEEALO [NH2+]=C(NOC(=O)c1ccccc1Br)c1ccncc1 ZINC000004860229 181164308 /nfs/dbraw/zinc/16/43/08/181164308.db2.gz MOVKINDGOSXQTO-UHFFFAOYSA-N 1 2 320.146 2.321 50 30 DEEALO C[C@H](c1ccccn1)[NH+]1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000097378937 355705002 /nfs/dbraw/zinc/70/50/02/355705002.db2.gz QDAAHCAOVKHKBL-OAHLLOKOSA-N 1 2 320.396 2.472 50 30 DEEALO N#Cc1cccnc1NC[C@H]1CC[N@H+](Cc2nnc(C3CC3)o2)C1 ZINC000065474184 184351230 /nfs/dbraw/zinc/35/12/30/184351230.db2.gz NPGMLSRBRMGBRY-GFCCVEGCSA-N 1 2 324.388 2.148 50 30 DEEALO N#Cc1cccnc1NC[C@H]1CC[N@@H+](Cc2nnc(C3CC3)o2)C1 ZINC000065474184 184351233 /nfs/dbraw/zinc/35/12/33/184351233.db2.gz NPGMLSRBRMGBRY-GFCCVEGCSA-N 1 2 324.388 2.148 50 30 DEEALO C#CC[N@H+]1CCCC[C@@H]1C(=O)N[C@H](C)c1nc2ccccc2[nH]1 ZINC000075137917 401751416 /nfs/dbraw/zinc/75/14/16/401751416.db2.gz 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C[C@H](C(=O)N(C)C1(C#N)CCCCC1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000026461332 401840963 /nfs/dbraw/zinc/84/09/63/401840963.db2.gz VDRQOSVOLXLPPT-QLFBSQMISA-N 1 2 307.438 2.169 50 30 DEEALO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000032832163 401884401 /nfs/dbraw/zinc/88/44/01/401884401.db2.gz NQDIZLFWKUSWTD-YPMHNXCESA-N 1 2 305.344 2.315 50 30 DEEALO CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000032832163 401884403 /nfs/dbraw/zinc/88/44/03/401884403.db2.gz NQDIZLFWKUSWTD-YPMHNXCESA-N 1 2 305.344 2.315 50 30 DEEALO N#Cc1ccc(NC[C@H](c2ccccc2)[NH+]2CCOCC2)nc1 ZINC000044724889 401947316 /nfs/dbraw/zinc/94/73/16/401947316.db2.gz BUYLZUZRAGTDCE-QGZVFWFLSA-N 1 2 308.385 2.439 50 30 DEEALO N#CCNC(=O)[C@@H](c1ccc(Br)cc1)[NH+]1CCCC1 ZINC000095965117 402037735 /nfs/dbraw/zinc/03/77/35/402037735.db2.gz MHKLVWJVRVDCGD-CYBMUJFWSA-N 1 2 322.206 2.226 50 30 DEEALO C=C(C)C[N@@H+](Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 ZINC000053065935 402050119 /nfs/dbraw/zinc/05/01/19/402050119.db2.gz TWMYMTDSJQJTLF-AWEZNQCLSA-N 1 2 313.401 2.480 50 30 DEEALO C=C(C)C[N@H+](Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 ZINC000053065935 402050122 /nfs/dbraw/zinc/05/01/22/402050122.db2.gz TWMYMTDSJQJTLF-AWEZNQCLSA-N 1 2 313.401 2.480 50 30 DEEALO C[NH+]1CCN(C(=O)c2ccnc(-c3ccc(C#N)cc3)c2)CC1 ZINC000097294928 402121209 /nfs/dbraw/zinc/12/12/09/402121209.db2.gz HEIISNPAGKVCIM-UHFFFAOYSA-N 1 2 306.369 2.008 50 30 DEEALO Cc1c[nH]c([C@H](C)NC(=O)c2cccc(C#CC(C)(C)O)c2)[nH+]1 ZINC000534666187 334318951 /nfs/dbraw/zinc/31/89/51/334318951.db2.gz WTSLXPRUKWQYKW-ZDUSSCGKSA-N 1 2 311.385 2.332 50 30 DEEALO N#CCCn1ncc2c1nc[nH+]c2N1CCc2ccccc2C1 ZINC000065549687 526467291 /nfs/dbraw/zinc/46/72/91/526467291.db2.gz YZZIPUFOLZNFCT-UHFFFAOYSA-N 1 2 304.357 2.303 50 30 DEEALO C=C(C)CS(=O)(=O)N1CCC(CCCn2cc[nH+]c2)CC1 ZINC000331241449 526673911 /nfs/dbraw/zinc/67/39/11/526673911.db2.gz XNUPXEVMWSLZDT-UHFFFAOYSA-N 1 2 311.451 2.281 50 30 DEEALO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCCn3cncc3C2)s1 ZINC000072161513 191062536 /nfs/dbraw/zinc/06/25/36/191062536.db2.gz PPMCUMBPFOJNOS-UHFFFAOYSA-N 1 2 315.442 2.473 50 30 DEEALO CC(C)(O)C#Cc1ccc(C[N@H+]2CCCn3cncc3C2)s1 ZINC000072161513 191062539 /nfs/dbraw/zinc/06/25/39/191062539.db2.gz PPMCUMBPFOJNOS-UHFFFAOYSA-N 1 2 315.442 2.473 50 30 DEEALO CC(C)(O)C#Cc1ccc(CN2CCCn3c[nH+]cc3C2)s1 ZINC000072161513 191062541 /nfs/dbraw/zinc/06/25/41/191062541.db2.gz PPMCUMBPFOJNOS-UHFFFAOYSA-N 1 2 315.442 2.473 50 30 DEEALO CC(C)(O)C#Cc1ccc(CN2CCn3c[nH+]cc3C2)s1 ZINC000072165429 191065259 /nfs/dbraw/zinc/06/52/59/191065259.db2.gz LJZAGRQEQAUJBG-UHFFFAOYSA-N 1 2 301.415 2.083 50 30 DEEALO CCO[C@@H]1CCC[N@@H+]([C@H](C(=O)OC)c2cccc(C#N)c2)C1 ZINC000083030785 355461468 /nfs/dbraw/zinc/46/14/68/355461468.db2.gz VNZOOXNRVODOMR-CVEARBPZSA-N 1 2 302.374 2.273 50 30 DEEALO CCO[C@@H]1CCC[N@H+]([C@H](C(=O)OC)c2cccc(C#N)c2)C1 ZINC000083030785 355461473 /nfs/dbraw/zinc/46/14/73/355461473.db2.gz VNZOOXNRVODOMR-CVEARBPZSA-N 1 2 302.374 2.273 50 30 DEEALO OCC#Cc1ccc(C[N@@H+]2CCC[C@H](c3ccn[nH]3)C2)s1 ZINC000670457288 540936364 /nfs/dbraw/zinc/93/63/64/540936364.db2.gz XYZFKDOFBXNOGI-ZDUSSCGKSA-N 1 2 301.415 2.195 50 30 DEEALO OCC#Cc1ccc(C[N@H+]2CCC[C@H](c3ccn[nH]3)C2)s1 ZINC000670457288 540936366 /nfs/dbraw/zinc/93/63/66/540936366.db2.gz XYZFKDOFBXNOGI-ZDUSSCGKSA-N 1 2 301.415 2.195 50 30 DEEALO [NH2+]=C(NOC(=O)c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000018161834 182095160 /nfs/dbraw/zinc/09/51/60/182095160.db2.gz PDVHJMJFGRFDBY-UHFFFAOYSA-N 1 2 303.249 2.211 50 30 DEEALO C=CCNC(=O)C[NH+]1CCN(c2nc3ccccc3o2)CC1 ZINC000022760346 182333268 /nfs/dbraw/zinc/33/32/68/182333268.db2.gz TYTPZELZDQVFRC-UHFFFAOYSA-N 1 2 300.362 2.092 50 30 DEEALO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000040460837 183069993 /nfs/dbraw/zinc/06/99/93/183069993.db2.gz NQDIZLFWKUSWTD-AAEUAGOBSA-N 1 2 305.344 2.315 50 30 DEEALO CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000040460837 183069996 /nfs/dbraw/zinc/06/99/96/183069996.db2.gz NQDIZLFWKUSWTD-AAEUAGOBSA-N 1 2 305.344 2.315 50 30 DEEALO C[NH+]1CCN(c2oc(COc3ccc(F)cc3)nc2C#N)CC1 ZINC000000108410 401688094 /nfs/dbraw/zinc/68/80/94/401688094.db2.gz BWVVPUOZHJGVCM-UHFFFAOYSA-N 1 2 316.336 2.016 50 30 DEEALO C#CC[N@H+]1CCCC[C@H]1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 ZINC000075137912 401751709 /nfs/dbraw/zinc/75/17/09/401751709.db2.gz NTWSFAWVUQTUQA-BBRMVZONSA-N 1 2 310.401 2.228 50 30 DEEALO C#CC[N@@H+]1CCCC[C@H]1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 ZINC000075137912 401751712 /nfs/dbraw/zinc/75/17/12/401751712.db2.gz NTWSFAWVUQTUQA-BBRMVZONSA-N 1 2 310.401 2.228 50 30 DEEALO Cc1cc(C#N)ccc1S(=O)(=O)Nc1c[nH+]ccc1N(C)C ZINC000077966227 401837633 /nfs/dbraw/zinc/83/76/33/401837633.db2.gz ZYIHJNQXQNBJJH-UHFFFAOYSA-N 1 2 316.386 2.129 50 30 DEEALO C#CCOc1ccc(NC(=O)N2CCn3cc(C)[nH+]c3C2)cc1 ZINC000096007961 402046642 /nfs/dbraw/zinc/04/66/42/402046642.db2.gz GBSLEJYQNQNWNP-UHFFFAOYSA-N 1 2 310.357 2.251 50 30 DEEALO C=CCn1c(N)nnc1SCc1[nH+]cc(C)c(OC)c1C ZINC000096411903 402080169 /nfs/dbraw/zinc/08/01/69/402080169.db2.gz NGQXHWYPSUYJRV-UHFFFAOYSA-N 1 2 305.407 2.359 50 30 DEEALO N#Cc1cccnc1Nc1ccc([NH+]2CCC(C(N)=O)CC2)cc1 ZINC000096452863 402090694 /nfs/dbraw/zinc/09/06/94/402090694.db2.gz KCVKGYQQPUUALV-UHFFFAOYSA-N 1 2 321.384 2.399 50 30 DEEALO Cc1cc(C)n(C[C@@H]2C[N@H+](Cc3cccc(C#N)c3)CCO2)n1 ZINC000069349788 402219514 /nfs/dbraw/zinc/21/95/14/402219514.db2.gz MBSQWJKIZHGJEE-SFHVURJKSA-N 1 2 310.401 2.273 50 30 DEEALO Cc1cc(C)n(C[C@@H]2C[N@@H+](Cc3cccc(C#N)c3)CCO2)n1 ZINC000069349788 402219517 /nfs/dbraw/zinc/21/95/17/402219517.db2.gz MBSQWJKIZHGJEE-SFHVURJKSA-N 1 2 310.401 2.273 50 30 DEEALO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1)c1ccc2nonc2c1 ZINC000004361995 181102714 /nfs/dbraw/zinc/10/27/14/181102714.db2.gz UGWZCRYSUHLGEU-UHFFFAOYSA-N 1 2 316.704 2.354 50 30 DEEALO N#Cc1ccc(N2C[C@@H]3[C@H](C2)OCC[N@@H+]3Cc2ccccc2)nc1 ZINC000110682203 194349529 /nfs/dbraw/zinc/34/95/29/194349529.db2.gz TZJZMUHFRLOCKJ-MSOLQXFVSA-N 1 2 320.396 2.043 50 30 DEEALO N#Cc1ccc(N2C[C@@H]3[C@H](C2)OCC[N@H+]3Cc2ccccc2)nc1 ZINC000110682203 194349531 /nfs/dbraw/zinc/34/95/31/194349531.db2.gz TZJZMUHFRLOCKJ-MSOLQXFVSA-N 1 2 320.396 2.043 50 30 DEEALO CC1=C(C)C(=O)C(N2CC[NH+](Cc3ccccc3)CC2)=CC1=O ZINC000003177251 401722583 /nfs/dbraw/zinc/72/25/83/401722583.db2.gz IGOADUUEOAVNDI-UHFFFAOYSA-N 1 2 310.397 2.176 50 30 DEEALO [NH2+]=C(NOC(=O)c1cccc(Br)c1)c1cccnc1 ZINC000004318643 401726139 /nfs/dbraw/zinc/72/61/39/401726139.db2.gz YRLFVVFFLYGSFE-UHFFFAOYSA-N 1 2 320.146 2.321 50 30 DEEALO N#Cc1cnn(-c2ccccc2)c1NC(=O)C[NH+]1CCCCC1 ZINC000000160076 401688799 /nfs/dbraw/zinc/68/87/99/401688799.db2.gz GHIUEPGUOCBUDV-UHFFFAOYSA-N 1 2 309.373 2.168 50 30 DEEALO CCc1nsc(N2CCC[N@H+](C[C@@H](C#N)CCC#N)CC2)n1 ZINC000110635518 401692639 /nfs/dbraw/zinc/69/26/39/401692639.db2.gz GJCUBZSATKWJPR-CYBMUJFWSA-N 1 2 318.450 2.056 50 30 DEEALO CCc1nsc(N2CCC[N@@H+](C[C@@H](C#N)CCC#N)CC2)n1 ZINC000110635518 401692641 /nfs/dbraw/zinc/69/26/41/401692641.db2.gz GJCUBZSATKWJPR-CYBMUJFWSA-N 1 2 318.450 2.056 50 30 DEEALO N#Cc1cccnc1NC[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000029525975 401857130 /nfs/dbraw/zinc/85/71/30/401857130.db2.gz ANNRPNKGAJDFRV-QGZVFWFLSA-N 1 2 308.385 2.439 50 30 DEEALO CN(Cc1[nH+]ccn1C)C(=O)C(C)(C)Oc1ccc(C#N)cc1 ZINC000089620916 401954673 /nfs/dbraw/zinc/95/46/73/401954673.db2.gz PLEUKWCLSCVQKY-UHFFFAOYSA-N 1 2 312.373 2.108 50 30 DEEALO N#CCNC(=O)[C@H](c1ccc(Br)cc1)[NH+]1CCCC1 ZINC000095965116 402037716 /nfs/dbraw/zinc/03/77/16/402037716.db2.gz MHKLVWJVRVDCGD-ZDUSSCGKSA-N 1 2 322.206 2.226 50 30 DEEALO N#CCCn1ncc2c1nc[nH+]c2NCc1ccc2c(c1)OCO2 ZINC000097200057 402115910 /nfs/dbraw/zinc/11/59/10/402115910.db2.gz QDRDMSGKXRESOA-UHFFFAOYSA-N 1 2 322.328 2.081 50 30 DEEALO CCN(CC)c1ccc(C=[NH+]Nc2nc([N+](=O)[O-])nn2C)cc1 ZINC000252628091 402659418 /nfs/dbraw/zinc/65/94/18/402659418.db2.gz SHWKNOOPRKZZPX-UHFFFAOYSA-N 1 2 317.353 2.016 50 30 DEEALO CO[C@H](C)C(N)=[NH+]O[C@H](C)C(=O)N1c2ccccc2CC[C@@H]1C ZINC000134220821 294202143 /nfs/dbraw/zinc/20/21/43/294202143.db2.gz OZVOCUFSRLBPKN-YNEHKIRRSA-N 1 2 319.405 2.067 50 30 DEEALO C=CCC(=O)NCC1CC[NH+](Cc2[nH]nc(C)c2Cl)CC1 ZINC000067514602 518686138 /nfs/dbraw/zinc/68/61/38/518686138.db2.gz SZWMBBQOXYTQMD-UHFFFAOYSA-N 1 2 310.829 2.276 50 30 DEEALO Cc1noc([C@H]2CCC[N@@H+]2Cc2cc(C#CCO)cs2)n1 ZINC000828644575 783837921 /nfs/dbraw/zinc/83/79/21/783837921.db2.gz FZWUBNCQDRDTJA-CQSZACIVSA-N 1 2 303.387 2.120 50 30 DEEALO Cc1noc([C@H]2CCC[N@H+]2Cc2cc(C#CCO)cs2)n1 ZINC000828644575 783837923 /nfs/dbraw/zinc/83/79/23/783837923.db2.gz FZWUBNCQDRDTJA-CQSZACIVSA-N 1 2 303.387 2.120 50 30 DEEALO Cc1cc(CO[NH+]=C(N)c2ccnc(N3CCCCC3)c2)on1 ZINC000064430437 354666690 /nfs/dbraw/zinc/66/66/90/354666690.db2.gz OJZSRQQRNASXOS-UHFFFAOYSA-N 1 2 315.377 2.205 50 30 DEEALO N#Cc1ccc(OCC[NH2+][C@H](c2ncc[nH]2)c2cccnc2)cc1 ZINC000195073110 201335073 /nfs/dbraw/zinc/33/50/73/201335073.db2.gz QYLQTKORFKPCHN-KRWDZBQOSA-N 1 2 319.368 2.434 50 30 DEEALO N#CCCn1ncc2c1nc[nH+]c2N1CCNc2ccccc2C1 ZINC000097199738 193687086 /nfs/dbraw/zinc/68/70/86/193687086.db2.gz PMSGSWPNIVLGPD-UHFFFAOYSA-N 1 2 319.372 2.172 50 30 DEEALO CCc1nsc(N2CCC[N@H+](C[C@H](C#N)CCC#N)CC2)n1 ZINC000096435856 256556610 /nfs/dbraw/zinc/55/66/10/256556610.db2.gz GJCUBZSATKWJPR-ZDUSSCGKSA-N 1 2 318.450 2.056 50 30 DEEALO CCc1nsc(N2CCC[N@@H+](C[C@H](C#N)CCC#N)CC2)n1 ZINC000096435856 256556612 /nfs/dbraw/zinc/55/66/12/256556612.db2.gz GJCUBZSATKWJPR-ZDUSSCGKSA-N 1 2 318.450 2.056 50 30 DEEALO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cnc(-c2ccccc2)nc1 ZINC000072277422 401706305 /nfs/dbraw/zinc/70/63/05/401706305.db2.gz HNZSWBGLQKFGRR-INIZCTEOSA-N 1 2 306.369 2.180 50 30 DEEALO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cnc(-c2ccccc2)nc1 ZINC000072277422 401706307 /nfs/dbraw/zinc/70/63/07/401706307.db2.gz HNZSWBGLQKFGRR-INIZCTEOSA-N 1 2 306.369 2.180 50 30 DEEALO N#Cc1ccc(NC(=S)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000002582318 401715426 /nfs/dbraw/zinc/71/54/26/401715426.db2.gz CHVPSHZWHRALFS-UHFFFAOYSA-N 1 2 323.425 2.472 50 30 DEEALO C[N@@H+](Cc1cccc(C#N)c1)Cc1nc(=O)c2ccsc2[nH]1 ZINC000014077185 401806407 /nfs/dbraw/zinc/80/64/07/401806407.db2.gz MWQDBJGVKFLBPW-UHFFFAOYSA-N 1 2 310.382 2.488 50 30 DEEALO C[N@H+](Cc1cccc(C#N)c1)Cc1nc(=O)c2ccsc2[nH]1 ZINC000014077185 401806410 /nfs/dbraw/zinc/80/64/10/401806410.db2.gz MWQDBJGVKFLBPW-UHFFFAOYSA-N 1 2 310.382 2.488 50 30 DEEALO [NH2+]=C(NOC(=O)Nc1ccccc1)[C@H]1COc2ccccc2O1 ZINC000008552919 401754193 /nfs/dbraw/zinc/75/41/93/401754193.db2.gz LPGNDHZNBMPAEY-CQSZACIVSA-N 1 2 313.313 2.347 50 30 DEEALO N#CCNC(=O)[C@H](c1cccc(Br)c1)[NH+]1CCCC1 ZINC000097212719 402118155 /nfs/dbraw/zinc/11/81/55/402118155.db2.gz OCPZJOAZQPUBLA-ZDUSSCGKSA-N 1 2 322.206 2.226 50 30 DEEALO N#Cc1ccc(F)c(C[NH+]2CCN(Cc3cscn3)CC2)c1 ZINC000071826837 402284478 /nfs/dbraw/zinc/28/44/78/402284478.db2.gz RQBWTRKJLAPMJJ-UHFFFAOYSA-N 1 2 316.405 2.472 50 30 DEEALO COc1ccc(OC)c(C[NH+]2CCN(CCCC#N)CC2)c1 ZINC000048368170 424832694 /nfs/dbraw/zinc/83/26/94/424832694.db2.gz FYYVRVWOILDRHQ-UHFFFAOYSA-N 1 2 303.406 2.125 50 30 DEEALO CCOC(=O)c1c(C)[nH]nc1N[NH+]=Cc1ccc(N(C)C)cc1 ZINC000033384438 521399650 /nfs/dbraw/zinc/39/96/50/521399650.db2.gz GXSNSXGLYNPSGK-YVLHZVERSA-N 1 2 315.377 2.407 50 30 DEEALO C[C@H](Oc1cccc(Cl)c1)C(=O)ONC(=[NH2+])c1ccncc1 ZINC000004986083 525948301 /nfs/dbraw/zinc/94/83/01/525948301.db2.gz GUOIPCXHSSDZSW-JTQLQIEISA-N 1 2 319.748 2.366 50 30 DEEALO N#CCC[C@H](C#N)C[NH+]1CCC(NC(=O)c2ccccc2)CC1 ZINC000025305213 526465162 /nfs/dbraw/zinc/46/51/62/526465162.db2.gz YEROOJFRJCXTGX-OAHLLOKOSA-N 1 2 310.401 2.324 50 30 DEEALO C=CCO[C@H](C)C(=O)NC[C@@H](c1c(F)cccc1F)[NH+](C)C ZINC000071908875 401696247 /nfs/dbraw/zinc/69/62/47/401696247.db2.gz YZXWDCNIXYOFEZ-RISCZKNCSA-N 1 2 312.360 2.275 50 30 DEEALO C[N@H+](Cc1ccc(C#N)cc1F)[C@@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000095962963 402037234 /nfs/dbraw/zinc/03/72/34/402037234.db2.gz GKQFRCBZTOKBFM-CVEARBPZSA-N 1 2 324.421 2.485 50 30 DEEALO C[N@@H+](Cc1ccc(C#N)cc1F)[C@@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000095962963 402037236 /nfs/dbraw/zinc/03/72/36/402037236.db2.gz GKQFRCBZTOKBFM-CVEARBPZSA-N 1 2 324.421 2.485 50 30 DEEALO COc1ncnc2c1C[N@H+](CCCOc1ccc(C#N)cc1)CC2 ZINC000097201799 402116861 /nfs/dbraw/zinc/11/68/61/402116861.db2.gz VJZVVEBQJJUTLX-UHFFFAOYSA-N 1 2 324.384 2.184 50 30 DEEALO COc1ncnc2c1C[N@@H+](CCCOc1ccc(C#N)cc1)CC2 ZINC000097201799 402116864 /nfs/dbraw/zinc/11/68/64/402116864.db2.gz VJZVVEBQJJUTLX-UHFFFAOYSA-N 1 2 324.384 2.184 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2cccc(C)c2C)CC1 ZINC000020417924 518864014 /nfs/dbraw/zinc/86/40/14/518864014.db2.gz FUMQRFHZPRKEKO-MRXNPFEDSA-N 1 2 302.418 2.401 50 30 DEEALO C=CCn1cc(C[N@@H+]2CCN(C)C(=O)[C@H]2CCCC)c(C)n1 ZINC000055244171 519276741 /nfs/dbraw/zinc/27/67/41/519276741.db2.gz LXWAMYMZULPTAR-MRXNPFEDSA-N 1 2 304.438 2.210 50 30 DEEALO C=CCn1cc(C[N@H+]2CCN(C)C(=O)[C@H]2CCCC)c(C)n1 ZINC000055244171 519276747 /nfs/dbraw/zinc/27/67/47/519276747.db2.gz LXWAMYMZULPTAR-MRXNPFEDSA-N 1 2 304.438 2.210 50 30 DEEALO Cc1cc(NN=Cc2ccccc2F)nc(N2CCOCC2)[nH+]1 ZINC000004811455 525044914 /nfs/dbraw/zinc/04/49/14/525044914.db2.gz PRYWCIXBHSKJDM-WOJGMQOQSA-N 1 2 315.352 2.207 50 30 DEEALO CN(C)c1ccc(C=[NH+]Nc2ccc(-n3ccnc3)nn2)cc1 ZINC000004135525 181077405 /nfs/dbraw/zinc/07/74/05/181077405.db2.gz OLZIKBWKDSTYNK-WOJGMQOQSA-N 1 2 307.361 2.174 50 30 DEEALO C[C@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1C(=O)c1cccnc1 ZINC000170596494 355986910 /nfs/dbraw/zinc/98/69/10/355986910.db2.gz HSPXVXZKOGJIBL-HNNXBMFYSA-N 1 2 320.396 2.300 50 30 DEEALO C[C@H]1C[N@@H+](Cc2ccc(C#N)cc2)CCN1C(=O)c1cccnc1 ZINC000170596494 355986912 /nfs/dbraw/zinc/98/69/12/355986912.db2.gz HSPXVXZKOGJIBL-HNNXBMFYSA-N 1 2 320.396 2.300 50 30 DEEALO N#CC1(C(=O)N2CC[NH+](Cc3ccco3)CC2)CCCCC1 ZINC000057384966 184036902 /nfs/dbraw/zinc/03/69/02/184036902.db2.gz DFFVPNNPEVHFHX-UHFFFAOYSA-N 1 2 301.390 2.398 50 30 DEEALO C[N@H+](CC(=O)Nc1cccc(C#N)c1)Cc1ccc2c(c1)OCO2 ZINC000007639545 401742525 /nfs/dbraw/zinc/74/25/25/401742525.db2.gz IPIUXGYTVOKCSZ-UHFFFAOYSA-N 1 2 323.352 2.357 50 30 DEEALO C[N@@H+](CC(=O)Nc1cccc(C#N)c1)Cc1ccc2c(c1)OCO2 ZINC000007639545 401742526 /nfs/dbraw/zinc/74/25/26/401742526.db2.gz IPIUXGYTVOKCSZ-UHFFFAOYSA-N 1 2 323.352 2.357 50 30 DEEALO Fc1ccc(NC(=S)NCC[NH+]2CCOCC2)c(F)c1F ZINC000013684313 401802896 /nfs/dbraw/zinc/80/28/96/401802896.db2.gz HYEZSWDGFXQHLL-UHFFFAOYSA-N 1 2 319.352 2.134 50 30 DEEALO N#Cc1nc(C2CC2)oc1N1CC[NH+](Cc2cccnc2)CC1 ZINC000029229291 401855150 /nfs/dbraw/zinc/85/51/50/401855150.db2.gz HHICXWDKEYNKRT-UHFFFAOYSA-N 1 2 309.373 2.141 50 30 DEEALO CO[C@H](C)C(N)=[NH+]O[C@@H](C)C(=O)N1c2ccccc2CC[C@@H]1C ZINC000134220867 401900597 /nfs/dbraw/zinc/90/05/97/401900597.db2.gz OZVOCUFSRLBPKN-XQQFMLRXSA-N 1 2 319.405 2.067 50 30 DEEALO C=CCNC(=O)N1CC[NH+]([C@@H](C)c2cccc(OC)c2)CC1 ZINC000069813385 402245410 /nfs/dbraw/zinc/24/54/10/402245410.db2.gz ZNEFALZCPXEIJT-AWEZNQCLSA-N 1 2 303.406 2.269 50 30 DEEALO N#Cc1ccc(C[NH+]2CCN(Cc3cscn3)CC2)c(F)c1 ZINC000071841059 402287282 /nfs/dbraw/zinc/28/72/82/402287282.db2.gz UIRZGCLZHPIUPT-UHFFFAOYSA-N 1 2 316.405 2.472 50 30 DEEALO C=CC[NH+]1CCN(C(=O)Nc2ccc(F)c(NC(C)=O)c2)CC1 ZINC000426574954 405369770 /nfs/dbraw/zinc/36/97/70/405369770.db2.gz DEAYPPQFWQZFIC-UHFFFAOYSA-N 1 2 320.368 2.120 50 30 DEEALO C=CCn1cc(CN2CC[NH+](Cc3ccccn3)CC2)c(C)n1 ZINC000055327060 519278174 /nfs/dbraw/zinc/27/81/74/519278174.db2.gz SIUDFTZFHXQEQI-UHFFFAOYSA-N 1 2 311.433 2.090 50 30 DEEALO C=CCn1cc(C[NH+]2CCN(Cc3ccccn3)CC2)c(C)n1 ZINC000055327060 519278179 /nfs/dbraw/zinc/27/81/79/519278179.db2.gz SIUDFTZFHXQEQI-UHFFFAOYSA-N 1 2 311.433 2.090 50 30 DEEALO COc1ccccc1C[N@H+](C)CC(=O)NC1(C#N)CCCCC1 ZINC000040460835 524435199 /nfs/dbraw/zinc/43/51/99/524435199.db2.gz GJWRCVHVUVYDOX-UHFFFAOYSA-N 1 2 315.417 2.470 50 30 DEEALO COc1ccccc1C[N@@H+](C)CC(=O)NC1(C#N)CCCCC1 ZINC000040460835 524435207 /nfs/dbraw/zinc/43/52/07/524435207.db2.gz GJWRCVHVUVYDOX-UHFFFAOYSA-N 1 2 315.417 2.470 50 30 DEEALO N#CCC[C@@H](C#N)C[NH+]1CCC(NC(=O)c2ccccc2)CC1 ZINC000025305211 526463919 /nfs/dbraw/zinc/46/39/19/526463919.db2.gz YEROOJFRJCXTGX-HNNXBMFYSA-N 1 2 310.401 2.324 50 30 DEEALO CC(C)Cc1nnc(NC(=O)C[N@H+](C)[C@@H]2CC[C@H](C#N)C2)s1 ZINC000330466426 528675996 /nfs/dbraw/zinc/67/59/96/528675996.db2.gz WTVXQJZSMJLJHR-NWDGAFQWSA-N 1 2 321.450 2.299 50 30 DEEALO CC(C)Cc1nnc(NC(=O)C[N@@H+](C)[C@@H]2CC[C@H](C#N)C2)s1 ZINC000330466426 528675999 /nfs/dbraw/zinc/67/59/99/528675999.db2.gz WTVXQJZSMJLJHR-NWDGAFQWSA-N 1 2 321.450 2.299 50 30 DEEALO OCC#Cc1ccc(C[N@@H+]2CCC[C@@H](c3ccn[nH]3)C2)s1 ZINC000670457287 540936283 /nfs/dbraw/zinc/93/62/83/540936283.db2.gz XYZFKDOFBXNOGI-CYBMUJFWSA-N 1 2 301.415 2.195 50 30 DEEALO OCC#Cc1ccc(C[N@H+]2CCC[C@@H](c3ccn[nH]3)C2)s1 ZINC000670457287 540936284 /nfs/dbraw/zinc/93/62/84/540936284.db2.gz XYZFKDOFBXNOGI-CYBMUJFWSA-N 1 2 301.415 2.195 50 30 DEEALO C=CC[C@]1(CO)CCC[N@H+](CCS(=O)(=O)c2ccccc2)C1 ZINC000091691256 193092814 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N#Cc1cccnc1NC[C@@H]1CC[N@H+](Cc2nc(C3CC3)no2)C1 ZINC000097200639 402116069 /nfs/dbraw/zinc/11/60/69/402116069.db2.gz ZDNBKKKYIZSOAZ-LBPRGKRZSA-N 1 2 324.388 2.148 50 30 DEEALO N#Cc1cccnc1NC[C@@H]1CC[N@@H+](Cc2nc(C3CC3)no2)C1 ZINC000097200639 402116070 /nfs/dbraw/zinc/11/60/70/402116070.db2.gz ZDNBKKKYIZSOAZ-LBPRGKRZSA-N 1 2 324.388 2.148 50 30 DEEALO C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000069930006 402252073 /nfs/dbraw/zinc/25/20/73/402252073.db2.gz FZJFKCJMGIKDHI-ZBFHGGJFSA-N 1 2 324.384 2.386 50 30 DEEALO COCc1[nH+]cc(C)n1[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000575548901 406812013 /nfs/dbraw/zinc/81/20/13/406812013.db2.gz HUFDPLSHXRFBBK-MRXNPFEDSA-N 1 2 324.384 2.297 50 30 DEEALO C=CCc1cc(OC)ccc1OCCOCC[NH+]1CCOCC1 ZINC000020118473 519131767 /nfs/dbraw/zinc/13/17/67/519131767.db2.gz HBMLNLIBPSECPG-UHFFFAOYSA-N 1 2 321.417 2.151 50 30 DEEALO C=CCn1cc(C[NH2+]Cc2cn3nc(C)sc3n2)c(C)n1 ZINC000055369636 519280213 /nfs/dbraw/zinc/28/02/13/519280213.db2.gz NTJGIPBHWWJFBQ-UHFFFAOYSA-N 1 2 302.407 2.080 50 30 DEEALO CCOC(=O)c1nnsc1NC=[NH+]c1cccc(OC)c1 ZINC000004476506 521606449 /nfs/dbraw/zinc/60/64/49/521606449.db2.gz BKQMJVHMBAUBHB-UHFFFAOYSA-N 1 2 306.347 2.495 50 30 DEEALO Cc1nc(CCNc2[nH+]cnc3c2cnn3CCC#N)cs1 ZINC000065519817 526830201 /nfs/dbraw/zinc/83/02/01/526830201.db2.gz WPMUBDKFSJYQOR-UHFFFAOYSA-N 1 2 313.390 2.160 50 30 DEEALO C[C@@H]1C[C@@H](C)CN(C(=O)CO[NH+]=C(N)Cc2ccc(F)cc2)C1 ZINC000095959080 1088883728 /nfs/dbraw/zinc/88/37/28/1088883728.db2.gz PJMHGKLESJKPMQ-CHWSQXEVSA-N 1 2 321.396 2.162 50 30 DEEALO C=CCn1c(C)cc(C(=O)C[N@@H+](C)C2CCS(=O)CC2)c1C ZINC000079463668 355310811 /nfs/dbraw/zinc/31/08/11/355310811.db2.gz MHJBTGLGAHMZSM-UHFFFAOYSA-N 1 2 322.474 2.317 50 30 DEEALO C=CCn1c(C)cc(C(=O)C[N@H+](C)C2CCS(=O)CC2)c1C ZINC000079463668 355310817 /nfs/dbraw/zinc/31/08/17/355310817.db2.gz MHJBTGLGAHMZSM-UHFFFAOYSA-N 1 2 322.474 2.317 50 30 DEEALO COCCN(C)c1ccc(/C=C\C(=O)c2cc(OC)no2)c[nH+]1 ZINC000606442397 361008628 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Cc1csc(C2=C(N)N(c3ccc([NH+](C)C)cc3)CC2=O)n1 ZINC000013690330 401803079 /nfs/dbraw/zinc/80/30/79/401803079.db2.gz NPHXYFHADIANKC-UHFFFAOYSA-N 1 2 314.414 2.234 50 30 DEEALO CCOC(=O)c1c(C)n(C)c2cc(C#N)c(O)c(C[NH+](C)C)c21 ZINC000075567740 401762656 /nfs/dbraw/zinc/76/26/56/401762656.db2.gz LQJWGHCMKLDAFG-UHFFFAOYSA-N 1 2 315.373 2.302 50 30 DEEALO CC[C@@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@H]1[NH+]1CCOCC1 ZINC000084735673 401909537 /nfs/dbraw/zinc/90/95/37/401909537.db2.gz QUUBMFBHUGUTFW-HZPDHXFCSA-N 1 2 319.449 2.030 50 30 DEEALO Cc1nn(C)c(C)c1[C@H]1COCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000095983627 402042323 /nfs/dbraw/zinc/04/23/23/402042323.db2.gz SKRRNKCWOIVSPD-QGZVFWFLSA-N 1 2 310.401 2.482 50 30 DEEALO Cc1nn(C)c(C)c1[C@H]1COCC[N@H+]1Cc1ccc(C#N)cc1 ZINC000095983627 402042325 /nfs/dbraw/zinc/04/23/25/402042325.db2.gz SKRRNKCWOIVSPD-QGZVFWFLSA-N 1 2 310.401 2.482 50 30 DEEALO COc1ccccc1CNc1[nH+]cnc2c1cnn2CCC#N ZINC000097200200 402116136 /nfs/dbraw/zinc/11/61/36/402116136.db2.gz IBYTXNNMGSRYTD-UHFFFAOYSA-N 1 2 308.345 2.361 50 30 DEEALO N#Cc1cccc(OCC[N@@H+]2CCO[C@H](c3nccs3)C2)c1 ZINC000097200030 402116396 /nfs/dbraw/zinc/11/63/96/402116396.db2.gz FRCHBPPZGZBNSS-HNNXBMFYSA-N 1 2 315.398 2.467 50 30 DEEALO N#Cc1cccc(OCC[N@H+]2CCO[C@H](c3nccs3)C2)c1 ZINC000097200030 402116399 /nfs/dbraw/zinc/11/63/99/402116399.db2.gz FRCHBPPZGZBNSS-HNNXBMFYSA-N 1 2 315.398 2.467 50 30 DEEALO Cc1c(CNc2ccc(N3CCOCC3)c[nH+]2)cc(C#N)n1C ZINC000044973887 424815136 /nfs/dbraw/zinc/81/51/36/424815136.db2.gz OHEHCDWUZBESTC-UHFFFAOYSA-N 1 2 311.389 2.049 50 30 DEEALO C=CCn1cc(C[N@@H+]2C[C@H](Cc3ccccc3)NC(=O)[C@@H]2C)cn1 ZINC000067934280 519280456 /nfs/dbraw/zinc/28/04/56/519280456.db2.gz BDEZUFBBWKOKDH-YJBOKZPZSA-N 1 2 324.428 2.001 50 30 DEEALO C=CCn1cc(C[N@H+]2C[C@H](Cc3ccccc3)NC(=O)[C@@H]2C)cn1 ZINC000067934280 519280466 /nfs/dbraw/zinc/28/04/66/519280466.db2.gz BDEZUFBBWKOKDH-YJBOKZPZSA-N 1 2 324.428 2.001 50 30 DEEALO CN(CCO)c1ccc(C=[NH+]Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000254711794 685198099 /nfs/dbraw/zinc/19/80/99/685198099.db2.gz UDPCVEGHCRWVQE-UHFFFAOYSA-N 1 2 314.345 2.469 50 30 DEEALO CC12CN3CC(C)(C[NH+](C1)C3C1(CCC#N)CCCC1)C2=O ZINC000019332165 182116158 /nfs/dbraw/zinc/11/61/58/182116158.db2.gz DQPBSAWGKJFPPR-UHFFFAOYSA-N 1 2 301.434 2.403 50 30 DEEALO C=CC[NH+]1CCN(C(=O)c2ccccc2Br)CC1 ZINC000020160992 182194114 /nfs/dbraw/zinc/19/41/14/182194114.db2.gz JSJQAFRPGUXBFJ-UHFFFAOYSA-N 1 2 309.207 2.393 50 30 DEEALO C=C(C)CN(CC)C(=O)C(=O)Nc1cccc(-n2cc[nH+]c2)c1 ZINC000154618601 196979184 /nfs/dbraw/zinc/97/91/84/196979184.db2.gz FHCSJHQIYUEYQN-UHFFFAOYSA-N 1 2 312.373 2.235 50 30 DEEALO C[NH+](C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccccn2)cc1 ZINC000025667060 401836158 /nfs/dbraw/zinc/83/61/58/401836158.db2.gz CAUGNTZMIDCWNY-ZHACJKMWSA-N 1 2 309.369 2.478 50 30 DEEALO Cn1cc([C@@]2(C)C[N@H+](Cc3cc(C#N)cs3)CCO2)cn1 ZINC000092017194 401999875 /nfs/dbraw/zinc/99/98/75/401999875.db2.gz YKPVMSMIKYTMNI-OAHLLOKOSA-N 1 2 302.403 2.101 50 30 DEEALO Cn1cc([C@@]2(C)C[N@@H+](Cc3cc(C#N)cs3)CCO2)cn1 ZINC000092017194 401999876 /nfs/dbraw/zinc/99/98/76/401999876.db2.gz YKPVMSMIKYTMNI-OAHLLOKOSA-N 1 2 302.403 2.101 50 30 DEEALO N#Cc1ccc(OCC[N@@H+]2CCO[C@H](c3nccs3)C2)cc1 ZINC000097203668 402117512 /nfs/dbraw/zinc/11/75/12/402117512.db2.gz VBMYXRWFBUWFRW-HNNXBMFYSA-N 1 2 315.398 2.467 50 30 DEEALO N#Cc1ccc(OCC[N@H+]2CCO[C@H](c3nccs3)C2)cc1 ZINC000097203668 402117515 /nfs/dbraw/zinc/11/75/15/402117515.db2.gz VBMYXRWFBUWFRW-HNNXBMFYSA-N 1 2 315.398 2.467 50 30 DEEALO CCCc1nc(N2CCN(c3ncccc3C#N)CC2)cc(C)[nH+]1 ZINC000065398253 402124685 /nfs/dbraw/zinc/12/46/85/402124685.db2.gz LNQHERASXIOLTO-UHFFFAOYSA-N 1 2 322.416 2.331 50 30 DEEALO C[C@@H](Oc1ccccc1)c1ccnc2nc(/[NH+]=C/N(C)C)nn21 ZINC000100912187 402142851 /nfs/dbraw/zinc/14/28/51/402142851.db2.gz ZWYOQNMHRGTUPL-MBNTZHJCSA-N 1 2 310.361 2.486 50 30 DEEALO N#Cc1cc2n(n1)CCC[N@H+](Cc1ccc(-c3cc[nH]n3)o1)C2 ZINC000670462600 540937393 /nfs/dbraw/zinc/93/73/93/540937393.db2.gz OBJCDGRPSBKBEO-UHFFFAOYSA-N 1 2 308.345 2.144 50 30 DEEALO N#Cc1cc2n(n1)CCC[N@@H+](Cc1ccc(-c3cc[nH]n3)o1)C2 ZINC000670462600 540937396 /nfs/dbraw/zinc/93/73/96/540937396.db2.gz OBJCDGRPSBKBEO-UHFFFAOYSA-N 1 2 308.345 2.144 50 30 DEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccnc(F)c3)CC2)cc1 ZINC000058004929 184065888 /nfs/dbraw/zinc/06/58/88/184065888.db2.gz DEMCBJVNUDLOEW-UHFFFAOYSA-N 1 2 324.359 2.050 50 30 DEEALO Cc1ccoc1C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000014139055 401807511 /nfs/dbraw/zinc/80/75/11/401807511.db2.gz HHAQRUSIUFYATF-UHFFFAOYSA-N 1 2 309.369 2.418 50 30 DEEALO CC(C)[N@@H+]1CCc2c(C#N)c(N3CCCCC3)n3cnnc3c2C1 ZINC000020714286 401824586 /nfs/dbraw/zinc/82/45/86/401824586.db2.gz ZXMCIVMZUZEJAU-UHFFFAOYSA-N 1 2 324.432 2.358 50 30 DEEALO CC(C)[N@H+]1CCc2c(C#N)c(N3CCCCC3)n3cnnc3c2C1 ZINC000020714286 401824589 /nfs/dbraw/zinc/82/45/89/401824589.db2.gz ZXMCIVMZUZEJAU-UHFFFAOYSA-N 1 2 324.432 2.358 50 30 DEEALO C[C@@H]1C[C@@H]1c1ccc(C[N@H+](CC(=O)NCCC#N)C2CC2)o1 ZINC000030152638 401861217 /nfs/dbraw/zinc/86/12/17/401861217.db2.gz ZIOMQKATQSWKIT-DOMZBBRYSA-N 1 2 301.390 2.397 50 30 DEEALO C[C@@H]1C[C@@H]1c1ccc(C[N@@H+](CC(=O)NCCC#N)C2CC2)o1 ZINC000030152638 401861220 /nfs/dbraw/zinc/86/12/20/401861220.db2.gz ZIOMQKATQSWKIT-DOMZBBRYSA-N 1 2 301.390 2.397 50 30 DEEALO Cc1nnc(N2CC[C@@H](CNc3cccc[nH+]3)C2)c(C#N)c1C ZINC000097200886 402115690 /nfs/dbraw/zinc/11/56/90/402115690.db2.gz GDRODGBQTYIZTI-AWEZNQCLSA-N 1 2 308.389 2.299 50 30 DEEALO C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000069706695 402240208 /nfs/dbraw/zinc/24/02/08/402240208.db2.gz KFQINULDQKUUPO-HOCLYGCPSA-N 1 2 324.384 2.386 50 30 DEEALO Cc1ccc(NC(=O)[C@@H]2CCC[N@@H+](Cc3cn(C)nn3)C2)nc1 ZINC000328901807 404170854 /nfs/dbraw/zinc/17/08/54/404170854.db2.gz ZNWPHBQUNYFNNH-CYBMUJFWSA-N 1 2 314.393 2.019 50 30 DEEALO Cc1ccc(NC(=O)[C@@H]2CCC[N@H+](Cc3cn(C)nn3)C2)nc1 ZINC000328901807 404170864 /nfs/dbraw/zinc/17/08/64/404170864.db2.gz ZNWPHBQUNYFNNH-CYBMUJFWSA-N 1 2 314.393 2.019 50 30 DEEALO N#CCNC(=O)C[NH2+][C@H](c1cccc(Cl)c1)c1ccccn1 ZINC000079111156 526471616 /nfs/dbraw/zinc/47/16/16/526471616.db2.gz RUTCHJFEYNEXHP-MRXNPFEDSA-N 1 2 314.776 2.054 50 30 DEEALO [NH2+]=C(NOC(=O)Oc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000008573028 526808827 /nfs/dbraw/zinc/80/88/27/526808827.db2.gz IRFQHCAHZRZYQF-UHFFFAOYSA-N 1 2 301.258 2.431 50 30 DEEALO CSC[C@@H](C)[N@H+](C)CCS(=O)(=O)c1cccc(C#N)c1 ZINC000095436518 185365047 /nfs/dbraw/zinc/36/50/47/185365047.db2.gz OXVLTPTXBAHGEA-GFCCVEGCSA-N 1 2 312.460 2.015 50 30 DEEALO CSC[C@@H](C)[N@@H+](C)CCS(=O)(=O)c1cccc(C#N)c1 ZINC000095436518 185365048 /nfs/dbraw/zinc/36/50/48/185365048.db2.gz OXVLTPTXBAHGEA-GFCCVEGCSA-N 1 2 312.460 2.015 50 30 DEEALO Cc1nn(C)c(N[NH+]=Cc2ccc(N(C)C)cc2)c1[N+](=O)[O-] ZINC000004733425 181144550 /nfs/dbraw/zinc/14/45/50/181144550.db2.gz VPNAVCYNKKDUKG-OQLLNIDSSA-N 1 2 302.338 2.149 50 30 DEEALO CCc1cnc(C[N@H+](C)[C@H]2CCN(C[C@@H](C#N)CCC#N)C2)o1 ZINC000107142833 355727433 /nfs/dbraw/zinc/72/74/33/355727433.db2.gz AFIDDIIXDNHACZ-CABCVRRESA-N 1 2 315.421 2.187 50 30 DEEALO CCc1cnc(C[N@@H+](C)[C@H]2CCN(C[C@@H](C#N)CCC#N)C2)o1 ZINC000107142833 355727438 /nfs/dbraw/zinc/72/74/38/355727438.db2.gz AFIDDIIXDNHACZ-CABCVRRESA-N 1 2 315.421 2.187 50 30 DEEALO CCc1cnc(CN(C)[C@H]2CC[N@H+](C[C@@H](C#N)CCC#N)C2)o1 ZINC000107142833 355727442 /nfs/dbraw/zinc/72/74/42/355727442.db2.gz AFIDDIIXDNHACZ-CABCVRRESA-N 1 2 315.421 2.187 50 30 DEEALO CCc1cnc(CN(C)[C@H]2CC[N@@H+](C[C@@H](C#N)CCC#N)C2)o1 ZINC000107142833 355727445 /nfs/dbraw/zinc/72/74/45/355727445.db2.gz AFIDDIIXDNHACZ-CABCVRRESA-N 1 2 315.421 2.187 50 30 DEEALO C=CCn1c(O)c(C[N@H+]2CCC[C@H](C)C2)c(C)c(C#N)c1=O ZINC000019973711 182172240 /nfs/dbraw/zinc/17/22/40/182172240.db2.gz BQZOXFHOUBQPPD-LBPRGKRZSA-N 1 2 301.390 2.152 50 30 DEEALO C=CCn1c(O)c(C[N@@H+]2CCC[C@H](C)C2)c(C)c(C#N)c1=O ZINC000019973711 182172242 /nfs/dbraw/zinc/17/22/42/182172242.db2.gz BQZOXFHOUBQPPD-LBPRGKRZSA-N 1 2 301.390 2.152 50 30 DEEALO N#Cc1ccc(CN2CCCC[C@@H]2C[NH+]2CCOCC2)c(F)c1 ZINC000109820316 194289616 /nfs/dbraw/zinc/28/96/16/194289616.db2.gz KAUPWAHZNKPHHG-QGZVFWFLSA-N 1 2 317.408 2.384 50 30 DEEALO COCCCN1CNC(SCc2cccc(C#N)c2)=[NH+]C1 ZINC000003126522 401721984 /nfs/dbraw/zinc/72/19/84/401721984.db2.gz BRSLWPRDVNUOIY-UHFFFAOYSA-N 1 2 304.419 2.004 50 30 DEEALO C=C(Br)C[N@H+](C)C[C@@H](O)COCc1ccccc1 ZINC000071909524 401696095 /nfs/dbraw/zinc/69/60/95/401696095.db2.gz WBVMWJRMFUVLOQ-CQSZACIVSA-N 1 2 314.223 2.405 50 30 DEEALO C=C(Br)C[N@@H+](C)C[C@@H](O)COCc1ccccc1 ZINC000071909524 401696097 /nfs/dbraw/zinc/69/60/97/401696097.db2.gz WBVMWJRMFUVLOQ-CQSZACIVSA-N 1 2 314.223 2.405 50 30 DEEALO Brc1ccc(OCC#CC[NH+]2CCOCC2)cc1 ZINC000016623031 401819267 /nfs/dbraw/zinc/81/92/67/401819267.db2.gz GSGXMMQEFXRIBN-UHFFFAOYSA-N 1 2 310.191 2.164 50 30 DEEALO COC(=O)N1CC[NH+](Cc2ccccc2C(C)(C)C#N)CC1 ZINC000089620873 401954717 /nfs/dbraw/zinc/95/47/17/401954717.db2.gz YYKQKWHSWOADMC-UHFFFAOYSA-N 1 2 301.390 2.372 50 30 DEEALO C[N@H+](Cc1ccc(C#N)cc1F)[C@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000095962964 402037195 /nfs/dbraw/zinc/03/71/95/402037195.db2.gz GKQFRCBZTOKBFM-HOTGVXAUSA-N 1 2 324.421 2.485 50 30 DEEALO C[N@@H+](Cc1ccc(C#N)cc1F)[C@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000095962964 402037197 /nfs/dbraw/zinc/03/71/97/402037197.db2.gz GKQFRCBZTOKBFM-HOTGVXAUSA-N 1 2 324.421 2.485 50 30 DEEALO N#Cc1nccnc1N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000065387049 402124163 /nfs/dbraw/zinc/12/41/63/402124163.db2.gz VFRUNOGEEYHACO-QPJJXVBHSA-N 1 2 305.385 2.184 50 30 DEEALO C[C@H]1CN(c2cccc(F)c2C#N)CCN1Cc1[nH+]ccn1C ZINC000069776666 402243974 /nfs/dbraw/zinc/24/39/74/402243974.db2.gz HATQUYVBJGWLOR-ZDUSSCGKSA-N 1 2 313.380 2.142 50 30 DEEALO CC(C)[C@H](NS(=O)(=O)c1ccc(C#N)cc1F)c1[nH]cc[nH+]1 ZINC000580696015 405668684 /nfs/dbraw/zinc/66/86/84/405668684.db2.gz RDOHIEORKMFXSL-ZDUSSCGKSA-N 1 2 322.365 2.096 50 30 DEEALO N#CCC[C@@H](C#N)C[N@H+]1CCCN(c2cncc(F)c2)CC1 ZINC000253416698 225250327 /nfs/dbraw/zinc/25/03/27/225250327.db2.gz AIYCKDUGLGBWAF-AWEZNQCLSA-N 1 2 301.369 2.176 50 30 DEEALO N#CCC[C@@H](C#N)C[N@@H+]1CCCN(c2cncc(F)c2)CC1 ZINC000253416698 225250331 /nfs/dbraw/zinc/25/03/31/225250331.db2.gz AIYCKDUGLGBWAF-AWEZNQCLSA-N 1 2 301.369 2.176 50 30 DEEALO C#CC[N@@H+](CC(=O)N(C)C(C)(C)C#N)Cc1ccc(F)cc1 ZINC000065522819 518255405 /nfs/dbraw/zinc/25/54/05/518255405.db2.gz PXXMHIJRAXHCTO-UHFFFAOYSA-N 1 2 301.365 2.021 50 30 DEEALO C#CC[N@H+](CC(=O)N(C)C(C)(C)C#N)Cc1ccc(F)cc1 ZINC000065522819 518255407 /nfs/dbraw/zinc/25/54/07/518255407.db2.gz PXXMHIJRAXHCTO-UHFFFAOYSA-N 1 2 301.365 2.021 50 30 DEEALO C[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1C(=O)c1cccnc1 ZINC000170596493 355986984 /nfs/dbraw/zinc/98/69/84/355986984.db2.gz HSPXVXZKOGJIBL-OAHLLOKOSA-N 1 2 320.396 2.300 50 30 DEEALO C[C@@H]1C[N@@H+](Cc2ccc(C#N)cc2)CCN1C(=O)c1cccnc1 ZINC000170596493 355986987 /nfs/dbraw/zinc/98/69/87/355986987.db2.gz HSPXVXZKOGJIBL-OAHLLOKOSA-N 1 2 320.396 2.300 50 30 DEEALO CCc1cnc(C[N@H+](C)[C@@H]2CCN(C[C@@H](C#N)CCC#N)C2)o1 ZINC000229830161 356282342 /nfs/dbraw/zinc/28/23/42/356282342.db2.gz AFIDDIIXDNHACZ-HUUCEWRRSA-N 1 2 315.421 2.187 50 30 DEEALO CCc1cnc(C[N@@H+](C)[C@@H]2CCN(C[C@@H](C#N)CCC#N)C2)o1 ZINC000229830161 356282348 /nfs/dbraw/zinc/28/23/48/356282348.db2.gz AFIDDIIXDNHACZ-HUUCEWRRSA-N 1 2 315.421 2.187 50 30 DEEALO CCc1cnc(CN(C)[C@@H]2CC[N@H+](C[C@@H](C#N)CCC#N)C2)o1 ZINC000229830161 356282351 /nfs/dbraw/zinc/28/23/51/356282351.db2.gz AFIDDIIXDNHACZ-HUUCEWRRSA-N 1 2 315.421 2.187 50 30 DEEALO CCc1cnc(CN(C)[C@@H]2CC[N@@H+](C[C@@H](C#N)CCC#N)C2)o1 ZINC000229830161 356282356 /nfs/dbraw/zinc/28/23/56/356282356.db2.gz AFIDDIIXDNHACZ-HUUCEWRRSA-N 1 2 315.421 2.187 50 30 DEEALO C#CC(CC)(CC)NC(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000057323134 184033295 /nfs/dbraw/zinc/03/32/95/184033295.db2.gz UTTWZMJRAGFYKG-UHFFFAOYSA-N 1 2 313.445 2.117 50 30 DEEALO C=CCO[C@@H](C)C(=O)NC[C@H](c1c(F)cccc1F)[NH+](C)C ZINC000071908876 401696041 /nfs/dbraw/zinc/69/60/41/401696041.db2.gz YZXWDCNIXYOFEZ-SMDDNHRTSA-N 1 2 312.360 2.275 50 30 DEEALO N#Cc1ccc(Cn2c3ccccc3[nH+]c2NCCO)c(F)c1 ZINC000010517199 401770949 /nfs/dbraw/zinc/77/09/49/401770949.db2.gz GVCAJFAYJMTJRR-UHFFFAOYSA-N 1 2 310.332 2.500 50 30 DEEALO COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c[nH+]c[nH]1 ZINC000020421643 401823650 /nfs/dbraw/zinc/82/36/50/401823650.db2.gz RIOCWNICOOZIDQ-OAHLLOKOSA-N 1 2 315.373 2.187 50 30 DEEALO COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c[nH]c[nH+]1 ZINC000020421643 401823651 /nfs/dbraw/zinc/82/36/51/401823651.db2.gz RIOCWNICOOZIDQ-OAHLLOKOSA-N 1 2 315.373 2.187 50 30 DEEALO Cc1nc(C#N)c(NC[C@@H](c2ccccc2)[NH+]2CCOCC2)o1 ZINC000027745255 401847761 /nfs/dbraw/zinc/84/77/61/401847761.db2.gz IEQBRCVLIPKAGK-INIZCTEOSA-N 1 2 312.373 2.340 50 30 DEEALO C[C@H](C(=O)N1CCCN(c2ccc(C#N)cc2)CC1)n1cc[nH+]c1 ZINC000053211520 402052874 /nfs/dbraw/zinc/05/28/74/402052874.db2.gz DADNITALGZHTAZ-OAHLLOKOSA-N 1 2 323.400 2.055 50 30 DEEALO Cn1cc([C@]2(C)C[N@H+](Cc3cc(C#N)cs3)CCO2)cn1 ZINC000092017197 402000258 /nfs/dbraw/zinc/00/02/58/402000258.db2.gz YKPVMSMIKYTMNI-HNNXBMFYSA-N 1 2 302.403 2.101 50 30 DEEALO Cn1cc([C@]2(C)C[N@@H+](Cc3cc(C#N)cs3)CCO2)cn1 ZINC000092017197 402000259 /nfs/dbraw/zinc/00/02/59/402000259.db2.gz YKPVMSMIKYTMNI-HNNXBMFYSA-N 1 2 302.403 2.101 50 30 DEEALO C=CC[N@H+](CC(=O)Nc1nncs1)Cc1ccc(OC)cc1 ZINC000054272708 402065473 /nfs/dbraw/zinc/06/54/73/402065473.db2.gz PPDBZCKRIYVKBF-UHFFFAOYSA-N 1 2 318.402 2.173 50 30 DEEALO C=CC[N@@H+](CC(=O)Nc1nncs1)Cc1ccc(OC)cc1 ZINC000054272708 402065475 /nfs/dbraw/zinc/06/54/75/402065475.db2.gz PPDBZCKRIYVKBF-UHFFFAOYSA-N 1 2 318.402 2.173 50 30 DEEALO N#CCc1ccc(OCC(=O)N2CCC[C@@H](n3cc[nH+]c3)C2)cc1 ZINC000069657195 526486431 /nfs/dbraw/zinc/48/64/31/526486431.db2.gz DEZOSFNQVGXSRP-MRXNPFEDSA-N 1 2 324.384 2.192 50 30 DEEALO C[C@H]1C[C@H](C)CN(C(=O)CO[NH+]=C(N)Cc2ccc(F)cc2)C1 ZINC000095959079 1088881789 /nfs/dbraw/zinc/88/17/89/1088881789.db2.gz PJMHGKLESJKPMQ-STQMWFEESA-N 1 2 321.396 2.162 50 30 DEEALO C[C@@H](Nc1cc(N2CCC[C@@H]2CO)nc[nH+]1)c1ccc(C#N)cc1 ZINC000072276105 191098063 /nfs/dbraw/zinc/09/80/63/191098063.db2.gz GQYQOBSFIAZYIL-CZUORRHYSA-N 1 2 323.400 2.482 50 30 DEEALO C[C@@H](Nc1cc(N2CCC[C@@H]2CO)[nH+]cn1)c1ccc(C#N)cc1 ZINC000072276105 191098065 /nfs/dbraw/zinc/09/80/65/191098065.db2.gz GQYQOBSFIAZYIL-CZUORRHYSA-N 1 2 323.400 2.482 50 30 DEEALO C[C@H](c1cccc(C#N)c1)N1CC[NH+](Cc2ccnc(N)c2)CC1 ZINC000225616459 186284027 /nfs/dbraw/zinc/28/40/27/186284027.db2.gz AXOAHTSATHDREI-OAHLLOKOSA-N 1 2 321.428 2.414 50 30 DEEALO [NH2+]=C(NOC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccncc1 ZINC000004860295 181164640 /nfs/dbraw/zinc/16/46/40/181164640.db2.gz UTMSZYNRSHPMSC-UHFFFAOYSA-N 1 2 320.692 2.121 50 30 DEEALO CN(C)c1cc(CNC(=O)NCC2CCC(C#N)CC2)cc[nH+]1 ZINC000252492145 356334518 /nfs/dbraw/zinc/33/45/18/356334518.db2.gz MEEGTGUFCZAYDT-UHFFFAOYSA-N 1 2 315.421 2.277 50 30 DEEALO CN(C)/C=C(\CC[NH+]1CCOCC1)C(=O)c1ccc(F)cc1 ZINC000020218635 257269025 /nfs/dbraw/zinc/26/90/25/257269025.db2.gz AMAJYILTJLYZEQ-FYWRMAATSA-N 1 2 306.381 2.176 50 30 DEEALO Cc1nnc([C@@H](C)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)o1 ZINC000048275010 401997289 /nfs/dbraw/zinc/99/72/89/401997289.db2.gz FCPPQYIXEUPOOD-CYBMUJFWSA-N 1 2 311.389 2.129 50 30 DEEALO Cc1nnc([C@H](C)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)o1 ZINC000048275012 401997031 /nfs/dbraw/zinc/99/70/31/401997031.db2.gz FCPPQYIXEUPOOD-ZDUSSCGKSA-N 1 2 311.389 2.129 50 30 DEEALO N#CCCn1ncc2c1nc[nH+]c2N1CCC[C@H]1c1ccc[nH]1 ZINC000097199686 402116193 /nfs/dbraw/zinc/11/61/93/402116193.db2.gz FWWMZDOXSLRMKW-AWEZNQCLSA-N 1 2 307.361 2.410 50 30 DEEALO N#CCNC(=O)[C@@H](c1cccc(Br)c1)[NH+]1CCCC1 ZINC000097212720 402117894 /nfs/dbraw/zinc/11/78/94/402117894.db2.gz OCPZJOAZQPUBLA-CYBMUJFWSA-N 1 2 322.206 2.226 50 30 DEEALO CCCc1ncc(C[NH+]2CCN(c3ncccc3C#N)CC2)cn1 ZINC000065451283 402124709 /nfs/dbraw/zinc/12/47/09/402124709.db2.gz YILXCBKBFXDXME-UHFFFAOYSA-N 1 2 322.416 2.018 50 30 DEEALO Cc1[nH+]c(N2CCOCC2)ccc1NC(=O)C#Cc1ccccc1 ZINC000123175651 281932222 /nfs/dbraw/zinc/93/22/22/281932222.db2.gz XALUALNCKOEAFU-UHFFFAOYSA-N 1 2 321.380 2.217 50 30 DEEALO C#Cc1cccc(NC(=O)C[NH2+]Cc2c(C)nn(C)c2Cl)c1 ZINC000095352962 518362685 /nfs/dbraw/zinc/36/26/85/518362685.db2.gz MVIBVYVPNWDOTQ-UHFFFAOYSA-N 1 2 316.792 2.092 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2ccc(C)c(C)c2)CC1 ZINC000020394838 518861810 /nfs/dbraw/zinc/86/18/10/518861810.db2.gz HUSATBFIFJUXBC-MRXNPFEDSA-N 1 2 302.418 2.401 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@@H](CC)Oc2ccc(F)cc2)CC1 ZINC000020572955 518864547 /nfs/dbraw/zinc/86/45/47/518864547.db2.gz OOPNSHVLRFAJEH-MRXNPFEDSA-N 1 2 306.381 2.313 50 30 DEEALO C=CC[N@@H+](C)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000004978178 181183137 /nfs/dbraw/zinc/18/31/37/181183137.db2.gz QDLGBUHSPQLEKZ-LBPRGKRZSA-N 1 2 323.190 2.199 50 30 DEEALO C=CC[N@H+](C)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000004978178 181183138 /nfs/dbraw/zinc/18/31/38/181183138.db2.gz QDLGBUHSPQLEKZ-LBPRGKRZSA-N 1 2 323.190 2.199 50 30 DEEALO CCc1cnc(C[N@H+](C)[C@H]2CCN(C[C@H](C#N)CCC#N)C2)o1 ZINC000078899702 355283909 /nfs/dbraw/zinc/28/39/09/355283909.db2.gz AFIDDIIXDNHACZ-GJZGRUSLSA-N 1 2 315.421 2.187 50 30 DEEALO CCc1cnc(C[N@@H+](C)[C@H]2CCN(C[C@H](C#N)CCC#N)C2)o1 ZINC000078899702 355283913 /nfs/dbraw/zinc/28/39/13/355283913.db2.gz AFIDDIIXDNHACZ-GJZGRUSLSA-N 1 2 315.421 2.187 50 30 DEEALO CCc1cnc(CN(C)[C@H]2CC[N@H+](C[C@H](C#N)CCC#N)C2)o1 ZINC000078899702 355283918 /nfs/dbraw/zinc/28/39/18/355283918.db2.gz AFIDDIIXDNHACZ-GJZGRUSLSA-N 1 2 315.421 2.187 50 30 DEEALO CCc1cnc(CN(C)[C@H]2CC[N@@H+](C[C@H](C#N)CCC#N)C2)o1 ZINC000078899702 355283920 /nfs/dbraw/zinc/28/39/20/355283920.db2.gz AFIDDIIXDNHACZ-GJZGRUSLSA-N 1 2 315.421 2.187 50 30 DEEALO CCc1ccc2nc(NC3=[NH+]CN(C(C)C)CN3)nc(C)c2c1 ZINC000019325506 182116241 /nfs/dbraw/zinc/11/62/41/182116241.db2.gz ZFMZDFOEIRKIJD-UHFFFAOYSA-N 1 2 312.421 2.306 50 30 DEEALO CC(=O)C[C@](C)(O)C#CC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000055243460 402078526 /nfs/dbraw/zinc/07/85/26/402078526.db2.gz JHQIZBXNUJVHRC-QZTJIDSGSA-N 1 2 300.402 2.342 50 30 biogenic DEEALO CC(=O)C[C@](C)(O)C#CC[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000055243460 402078527 /nfs/dbraw/zinc/07/85/27/402078527.db2.gz JHQIZBXNUJVHRC-QZTJIDSGSA-N 1 2 300.402 2.342 50 30 biogenic DEEALO Cc1nsc(NCc2cc[nH+]c(N3CCOCC3)c2)c1C#N ZINC000253415225 402664163 /nfs/dbraw/zinc/66/41/63/402664163.db2.gz GYTSEBUSPRPNSY-UHFFFAOYSA-N 1 2 315.402 2.167 50 30 DEEALO CC(C)C[N@H+](Cc1ccccc1C#N)[C@H]1CCS(=O)(=O)C1 ZINC000026653998 277381449 /nfs/dbraw/zinc/38/14/49/277381449.db2.gz UUPFYGYVXGOICO-INIZCTEOSA-N 1 2 306.431 2.203 50 30 DEEALO CC(C)C[N@@H+](Cc1ccccc1C#N)[C@H]1CCS(=O)(=O)C1 ZINC000026653998 277381451 /nfs/dbraw/zinc/38/14/51/277381451.db2.gz UUPFYGYVXGOICO-INIZCTEOSA-N 1 2 306.431 2.203 50 30 DEEALO N#Cc1c(N)nc2c(c1-c1ccc(O)c(Cl)c1)C[NH2+]CC2 ZINC000072135606 303177254 /nfs/dbraw/zinc/17/72/54/303177254.db2.gz RTJYJMCZSMJSPY-UHFFFAOYSA-N 1 2 300.749 2.207 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(C)cc2C)CC1 ZINC000020357049 518864237 /nfs/dbraw/zinc/86/42/37/518864237.db2.gz ZPFREQGGWCFSQD-INIZCTEOSA-N 1 2 302.418 2.401 50 30 DEEALO NC(Cc1ccccc1)=[NH+]OCC(=O)NC1CCCCCC1 ZINC000058376979 526814084 /nfs/dbraw/zinc/81/40/84/526814084.db2.gz DYOLNPUBSYKKOJ-UHFFFAOYSA-N 1 2 303.406 2.357 50 30 DEEALO C#CCCC1(CCC(=O)NCCc2cn3c([nH+]2)CCCC3)N=N1 ZINC000952882779 792796870 /nfs/dbraw/zinc/79/68/70/792796870.db2.gz XNLYYBYKJIFDEU-UHFFFAOYSA-N 1 2 313.405 2.234 50 30 DEEALO Cc1ccc(SCC(=O)ONC(=[NH2+])c2cccnc2)cc1 ZINC000005047634 181196581 /nfs/dbraw/zinc/19/65/81/181196581.db2.gz NPHZIXKCMYDLNB-UHFFFAOYSA-N 1 2 301.371 2.346 50 30 DEEALO CC1(C)C[NH+]=C(N2CCN(Cc3ccc(C#N)o3)CC2)S1 ZINC000092032133 355615278 /nfs/dbraw/zinc/61/52/78/355615278.db2.gz PVFNVCFUKZOILJ-UHFFFAOYSA-N 1 2 304.419 2.150 50 30 DEEALO CC(C)[C@@H](CNc1ncc(C#N)cc1Cl)[NH+]1CCOCC1 ZINC000058296514 184102543 /nfs/dbraw/zinc/10/25/43/184102543.db2.gz LYNQOHZMYNXIEQ-CQSZACIVSA-N 1 2 308.813 2.375 50 30 DEEALO CC(C)[N@@H+](Cc1ccc(C#N)cc1)Cn1nc2ccccn2c1=O ZINC000063729650 184287634 /nfs/dbraw/zinc/28/76/34/184287634.db2.gz HNTHHEBNCCOHGN-UHFFFAOYSA-N 1 2 321.384 2.236 50 30 DEEALO CC(C)[N@H+](Cc1ccc(C#N)cc1)Cn1nc2ccccn2c1=O ZINC000063729650 184287636 /nfs/dbraw/zinc/28/76/36/184287636.db2.gz HNTHHEBNCCOHGN-UHFFFAOYSA-N 1 2 321.384 2.236 50 30 DEEALO C[N@@H+]1CCc2c(C#N)c(Cl)nc(NC[C@H]3CCCO3)c2C1 ZINC000013813757 401804552 /nfs/dbraw/zinc/80/45/52/401804552.db2.gz CEVBQUUZUQYJQD-SNVBAGLBSA-N 1 2 306.797 2.185 50 30 DEEALO C[N@H+]1CCc2c(C#N)c(Cl)nc(NC[C@H]3CCCO3)c2C1 ZINC000013813757 401804556 /nfs/dbraw/zinc/80/45/56/401804556.db2.gz CEVBQUUZUQYJQD-SNVBAGLBSA-N 1 2 306.797 2.185 50 30 DEEALO C[N@@H+]1CCc2c(C#N)c(Cl)nc(NC[C@@H]3CCCO3)c2C1 ZINC000013813753 401804725 /nfs/dbraw/zinc/80/47/25/401804725.db2.gz CEVBQUUZUQYJQD-JTQLQIEISA-N 1 2 306.797 2.185 50 30 DEEALO C[N@H+]1CCc2c(C#N)c(Cl)nc(NC[C@@H]3CCCO3)c2C1 ZINC000013813753 401804727 /nfs/dbraw/zinc/80/47/27/401804727.db2.gz CEVBQUUZUQYJQD-JTQLQIEISA-N 1 2 306.797 2.185 50 30 DEEALO Cc1cc(C[NH+]2CCN(Cc3ccc(C#N)cc3F)CC2)on1 ZINC000029594640 401857627 /nfs/dbraw/zinc/85/76/27/401857627.db2.gz KUWXLTFGGZBQTJ-UHFFFAOYSA-N 1 2 314.364 2.312 50 30 DEEALO N#Cc1ccc(C(=O)NCc2ccc(N3CCCC3)[nH+]c2)cc1 ZINC000031314150 401870105 /nfs/dbraw/zinc/87/01/05/401870105.db2.gz JHROFKGHQFWLEP-UHFFFAOYSA-N 1 2 306.369 2.483 50 30 DEEALO N#Cc1c(F)cccc1N1CCC([C@H](O)c2[nH]cc[nH+]2)CC1 ZINC000253419692 402665336 /nfs/dbraw/zinc/66/53/36/402665336.db2.gz BEMIDRCMJKOVAD-HNNXBMFYSA-N 1 2 300.337 2.370 50 30 DEEALO CC(=NNC(=S)NC(C)C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000254397898 402670578 /nfs/dbraw/zinc/67/05/78/402670578.db2.gz JUCYUZOBYVIZFK-UHFFFAOYSA-N 1 2 301.419 2.469 50 30 aggregator DEEALO C[C@H](Nc1cc(N2CCC[C@H]2CO)nc[nH+]1)c1ccc(C#N)cc1 ZINC000257365193 534017289 /nfs/dbraw/zinc/01/72/89/534017289.db2.gz GQYQOBSFIAZYIL-BBRMVZONSA-N 1 2 323.400 2.482 50 30 DEEALO C[C@H](Nc1cc(N2CCC[C@H]2CO)[nH+]cn1)c1ccc(C#N)cc1 ZINC000257365193 534017292 /nfs/dbraw/zinc/01/72/92/534017292.db2.gz GQYQOBSFIAZYIL-BBRMVZONSA-N 1 2 323.400 2.482 50 30 DEEALO [NH2+]=C(NOC(=O)COc1ccc2ccccc2c1)c1cccnc1 ZINC000018161693 526808478 /nfs/dbraw/zinc/80/84/78/526808478.db2.gz DQAIUPYBBZPTOV-UHFFFAOYSA-N 1 2 321.336 2.477 50 30 DEEALO O=C1CC(c2ccccc2)CC(=O)C1=CNCCc1c[nH]c[nH+]1 ZINC000003766887 181045347 /nfs/dbraw/zinc/04/53/47/181045347.db2.gz FTJJRQKGNQSENC-UHFFFAOYSA-N 1 2 309.369 2.142 50 30 DEEALO O=C1CC(c2ccccc2)CC(=O)C1=CNCCc1c[nH+]c[nH]1 ZINC000003766887 181045348 /nfs/dbraw/zinc/04/53/48/181045348.db2.gz FTJJRQKGNQSENC-UHFFFAOYSA-N 1 2 309.369 2.142 50 30 DEEALO Cc1cccc(-c2nc(C#N)c(NCC[NH+]3CCOCC3)o2)c1 ZINC000020134472 182190457 /nfs/dbraw/zinc/19/04/57/182190457.db2.gz OSBXNVWNRUWQPP-UHFFFAOYSA-N 1 2 312.373 2.266 50 30 DEEALO C[C@@](C#N)(NC(=O)C[N@@H+]1CCC[C@@H](C(F)(F)F)C1)C1CC1 ZINC000032832171 401884078 /nfs/dbraw/zinc/88/40/78/401884078.db2.gz DDZZRLUULKLOCZ-YPMHNXCESA-N 1 2 303.328 2.069 50 30 DEEALO C[C@@](C#N)(NC(=O)C[N@H+]1CCC[C@@H](C(F)(F)F)C1)C1CC1 ZINC000032832171 401884079 /nfs/dbraw/zinc/88/40/79/401884079.db2.gz DDZZRLUULKLOCZ-YPMHNXCESA-N 1 2 303.328 2.069 50 30 DEEALO N#Cc1ccc(C(=O)N2CCCC[C@H]2CCn2cc[nH+]c2)cn1 ZINC000222595708 402307923 /nfs/dbraw/zinc/30/79/23/402307923.db2.gz XPCCWWAQQXTNHX-INIZCTEOSA-N 1 2 309.373 2.235 50 30 DEEALO CCO[C@@H]1CCC[N@@H+]([C@@H](C(=O)OC)c2cccc(C#N)c2)C1 ZINC000229862159 286206554 /nfs/dbraw/zinc/20/65/54/286206554.db2.gz VNZOOXNRVODOMR-HZPDHXFCSA-N 1 2 302.374 2.273 50 30 DEEALO CCO[C@@H]1CCC[N@H+]([C@@H](C(=O)OC)c2cccc(C#N)c2)C1 ZINC000229862159 286206555 /nfs/dbraw/zinc/20/65/55/286206555.db2.gz VNZOOXNRVODOMR-HZPDHXFCSA-N 1 2 302.374 2.273 50 30 DEEALO COc1ccc2c(c1)C[N@@H+](CC(=O)N[C@](C)(C#N)C(C)C)CC2 ZINC000170593146 402505993 /nfs/dbraw/zinc/50/59/93/402505993.db2.gz WSRADXDHPIGMOZ-GOSISDBHSA-N 1 2 315.417 2.108 50 30 DEEALO COc1ccc2c(c1)C[N@H+](CC(=O)N[C@](C)(C#N)C(C)C)CC2 ZINC000170593146 402505995 /nfs/dbraw/zinc/50/59/95/402505995.db2.gz WSRADXDHPIGMOZ-GOSISDBHSA-N 1 2 315.417 2.108 50 30 DEEALO CCc1nnc([C@H]2C[N@@H+]([C@H](C)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000107323032 424849938 /nfs/dbraw/zinc/84/99/38/424849938.db2.gz AKJZLVJVELFGCC-IUODEOHRSA-N 1 2 311.389 2.373 50 30 DEEALO CCc1nnc([C@H]2C[N@H+]([C@H](C)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000107323032 424849941 /nfs/dbraw/zinc/84/99/41/424849941.db2.gz AKJZLVJVELFGCC-IUODEOHRSA-N 1 2 311.389 2.373 50 30 DEEALO N#CCc1ccc(OCC(=O)N2CCC[C@H](n3cc[nH+]c3)C2)cc1 ZINC000069657192 526485388 /nfs/dbraw/zinc/48/53/88/526485388.db2.gz DEZOSFNQVGXSRP-INIZCTEOSA-N 1 2 324.384 2.192 50 30 DEEALO N#Cc1cc2n(n1)CC[N@@H+](Cc1c[nH]nc1-c1cccc(F)c1)C2 ZINC000826805563 783659229 /nfs/dbraw/zinc/65/92/29/783659229.db2.gz ASAKYSULZQMQRH-UHFFFAOYSA-N 1 2 322.347 2.300 50 30 DEEALO N#Cc1cc2n(n1)CC[N@H+](Cc1c[nH]nc1-c1cccc(F)c1)C2 ZINC000826805563 783659236 /nfs/dbraw/zinc/65/92/36/783659236.db2.gz ASAKYSULZQMQRH-UHFFFAOYSA-N 1 2 322.347 2.300 50 30 DEEALO CCO[C@H]1CCC[N@@H+]([C@H](C(=O)OC)c2cccc(C#N)c2)C1 ZINC000083030786 355462492 /nfs/dbraw/zinc/46/24/92/355462492.db2.gz VNZOOXNRVODOMR-HOTGVXAUSA-N 1 2 302.374 2.273 50 30 DEEALO CCO[C@H]1CCC[N@H+]([C@H](C(=O)OC)c2cccc(C#N)c2)C1 ZINC000083030786 355462493 /nfs/dbraw/zinc/46/24/93/355462493.db2.gz VNZOOXNRVODOMR-HOTGVXAUSA-N 1 2 302.374 2.273 50 30 DEEALO Cc1cccn2cc(CNc3nccc(C#N)c3[N+](=O)[O-])[nH+]c12 ZINC000091628141 193081942 /nfs/dbraw/zinc/08/19/42/193081942.db2.gz UEUPGTVFTHMAPR-UHFFFAOYSA-N 1 2 308.301 2.430 50 30 DEEALO N#Cc1nc(-c2ccccc2)oc1NCCC[NH+]1CCOCC1 ZINC000019862949 182158079 /nfs/dbraw/zinc/15/80/79/182158079.db2.gz YQYMWBYTADXYHI-UHFFFAOYSA-N 1 2 312.373 2.347 50 30 DEEALO N#CC1(C(=O)N2CC[NH+](Cc3ccccn3)CC2)CCCCC1 ZINC000057384946 184036871 /nfs/dbraw/zinc/03/68/71/184036871.db2.gz JGFSNDFJYPCFNV-UHFFFAOYSA-N 1 2 312.417 2.200 50 30 DEEALO C#CC[N@H+]1CCCC[C@H]1C(=O)Nc1cnc(C(C)(C)C)nc1 ZINC000058420776 184115699 /nfs/dbraw/zinc/11/56/99/184115699.db2.gz QARWZUQLROXTMP-AWEZNQCLSA-N 1 2 300.406 2.200 50 30 DEEALO C#CC[N@@H+]1CCCC[C@H]1C(=O)Nc1cnc(C(C)(C)C)nc1 ZINC000058420776 184115700 /nfs/dbraw/zinc/11/57/00/184115700.db2.gz QARWZUQLROXTMP-AWEZNQCLSA-N 1 2 300.406 2.200 50 30 DEEALO Cn1cc([C@H]2CCC[N@@H+]2CC(=O)Nc2sccc2C#N)cn1 ZINC000071797272 402278855 /nfs/dbraw/zinc/27/88/55/402278855.db2.gz BHQIRRVMPVKQHV-CYBMUJFWSA-N 1 2 315.402 2.129 50 30 DEEALO Cn1cc([C@H]2CCC[N@H+]2CC(=O)Nc2sccc2C#N)cn1 ZINC000071797272 402278856 /nfs/dbraw/zinc/27/88/56/402278856.db2.gz BHQIRRVMPVKQHV-CYBMUJFWSA-N 1 2 315.402 2.129 50 30 DEEALO Cc1nc(C[N@@H+]2CCCN(c3ncccc3C#N)CC2)oc1C ZINC000071824868 402283402 /nfs/dbraw/zinc/28/34/02/402283402.db2.gz PEPMIGVVFRGLMN-UHFFFAOYSA-N 1 2 311.389 2.270 50 30 DEEALO Cc1nc(C[N@H+]2CCCN(c3ncccc3C#N)CC2)oc1C ZINC000071824868 402283403 /nfs/dbraw/zinc/28/34/03/402283403.db2.gz PEPMIGVVFRGLMN-UHFFFAOYSA-N 1 2 311.389 2.270 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2ccccc2Cl)CC1 ZINC000013321029 518863448 /nfs/dbraw/zinc/86/34/48/518863448.db2.gz HWJIUFPBXAZUQG-ZDUSSCGKSA-N 1 2 308.809 2.438 50 30 DEEALO C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000069895689 190834734 /nfs/dbraw/zinc/83/47/34/190834734.db2.gz ITRWACUUEKJHSK-GOEBONIOSA-N 1 2 324.384 2.386 50 30 DEEALO CC(C)N1CC[NH+](CCCSc2cc(C#N)ccn2)CC1 ZINC000188297861 200223347 /nfs/dbraw/zinc/22/33/47/200223347.db2.gz MBUUZSJZZZFMIS-UHFFFAOYSA-N 1 2 304.463 2.461 50 30 DEEALO CN(C)c1cc(CNC(=O)NCCc2cccc(C#N)c2)cc[nH+]1 ZINC000241869056 202469422 /nfs/dbraw/zinc/46/94/22/202469422.db2.gz SUBJYRCGRDPZLB-UHFFFAOYSA-N 1 2 323.400 2.061 50 30 DEEALO Cc1nc(N(C)C[C@@H](C)[NH+]2CCOCC2)c(C#N)c(C)c1C ZINC000670445325 540934860 /nfs/dbraw/zinc/93/48/60/540934860.db2.gz VCEVMAUACCLUPH-GFCCVEGCSA-N 1 2 302.422 2.035 50 30 DEEALO C=CCn1c(=S)[nH]nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000020528697 182227309 /nfs/dbraw/zinc/22/73/09/182227309.db2.gz ZWDLDMALOAAYMJ-UHFFFAOYSA-N 1 2 315.446 2.449 50 30 DEEALO Cc1noc([C@@H](C)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1 ZINC000042652000 183294916 /nfs/dbraw/zinc/29/49/16/183294916.db2.gz CRHZHGVEZIBLME-CYBMUJFWSA-N 1 2 311.389 2.129 50 30 DEEALO Cc1[nH]ncc1C[NH2+][C@H]1CCCN(c2ccc(C#N)cc2F)C1 ZINC000109351901 194259585 /nfs/dbraw/zinc/25/95/85/194259585.db2.gz NOGGSORLOCYNTN-HNNXBMFYSA-N 1 2 313.380 2.488 50 30 DEEALO C#CC[N@H+]1CCCC[C@@H]1C(=O)Nc1cc(OC)c(OC)cc1C ZINC000069432440 184514422 /nfs/dbraw/zinc/51/44/22/184514422.db2.gz SSNCTJDEIFKFES-OAHLLOKOSA-N 1 2 316.401 2.438 50 30 DEEALO C#CC[N@@H+]1CCCC[C@@H]1C(=O)Nc1cc(OC)c(OC)cc1C ZINC000069432440 184514423 /nfs/dbraw/zinc/51/44/23/184514423.db2.gz SSNCTJDEIFKFES-OAHLLOKOSA-N 1 2 316.401 2.438 50 30 DEEALO CC[C@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@@H]1[NH+]1CCOCC1 ZINC000084735672 401909894 /nfs/dbraw/zinc/90/98/94/401909894.db2.gz QUUBMFBHUGUTFW-HOTGVXAUSA-N 1 2 319.449 2.030 50 30 DEEALO CC(=O)Nc1cccc2c1CC[N@H+](Cc1ccnc(C#N)c1)C2 ZINC000089265602 401940525 /nfs/dbraw/zinc/94/05/25/401940525.db2.gz ZKAMLZLPJALBJL-UHFFFAOYSA-N 1 2 306.369 2.470 50 30 DEEALO CC(=O)Nc1cccc2c1CC[N@@H+](Cc1ccnc(C#N)c1)C2 ZINC000089265602 401940528 /nfs/dbraw/zinc/94/05/28/401940528.db2.gz ZKAMLZLPJALBJL-UHFFFAOYSA-N 1 2 306.369 2.470 50 30 DEEALO Cc1nn(C)c(C)c1[C@@H]1COCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000095983626 402042343 /nfs/dbraw/zinc/04/23/43/402042343.db2.gz SKRRNKCWOIVSPD-KRWDZBQOSA-N 1 2 310.401 2.482 50 30 DEEALO Cc1nn(C)c(C)c1[C@@H]1COCC[N@H+]1Cc1ccc(C#N)cc1 ZINC000095983626 402042346 /nfs/dbraw/zinc/04/23/46/402042346.db2.gz SKRRNKCWOIVSPD-KRWDZBQOSA-N 1 2 310.401 2.482 50 30 DEEALO COc1c2c(cc3c1[C@@H](C#CCC(C)(C)O)[N@H+](C)CC3)OCO2 ZINC000020112782 286188563 /nfs/dbraw/zinc/18/85/63/286188563.db2.gz XVBSRPXJYPYXEU-CYBMUJFWSA-N 1 2 317.385 2.117 50 30 biogenic DEEALO COc1c2c(cc3c1[C@@H](C#CCC(C)(C)O)[N@@H+](C)CC3)OCO2 ZINC000020112782 286188564 /nfs/dbraw/zinc/18/85/64/286188564.db2.gz XVBSRPXJYPYXEU-CYBMUJFWSA-N 1 2 317.385 2.117 50 30 biogenic DEEALO C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000069930003 402252065 /nfs/dbraw/zinc/25/20/65/402252065.db2.gz FZJFKCJMGIKDHI-HOCLYGCPSA-N 1 2 324.384 2.386 50 30 DEEALO CC(C)(C)C(=O)N1CC[NH+](CCOc2cccc(C#N)c2)CC1 ZINC000071810529 402280496 /nfs/dbraw/zinc/28/04/96/402280496.db2.gz ACJQFJWMFMGXSB-UHFFFAOYSA-N 1 2 315.417 2.127 50 30 DEEALO C=CCNC(=O)[C@@H](C)[N@H+](C)Cc1nc2cc(Cl)ccc2[nH]1 ZINC000244874920 402450726 /nfs/dbraw/zinc/45/07/26/402450726.db2.gz XJOIHMJGAQKGPR-SNVBAGLBSA-N 1 2 306.797 2.339 50 30 DEEALO C=CCNC(=O)[C@@H](C)[N@@H+](C)Cc1nc2cc(Cl)ccc2[nH]1 ZINC000244874920 402450728 /nfs/dbraw/zinc/45/07/28/402450728.db2.gz XJOIHMJGAQKGPR-SNVBAGLBSA-N 1 2 306.797 2.339 50 30 DEEALO CCc1nnc(C[N@@H+]2CCCN(c3ccc(C#N)cc3)CC2)o1 ZINC000046085927 424819224 /nfs/dbraw/zinc/81/92/24/424819224.db2.gz DNPOAIIAEVPRDP-UHFFFAOYSA-N 1 2 311.389 2.216 50 30 DEEALO CCc1nnc(C[N@H+]2CCCN(c3ccc(C#N)cc3)CC2)o1 ZINC000046085927 424819226 /nfs/dbraw/zinc/81/92/26/424819226.db2.gz DNPOAIIAEVPRDP-UHFFFAOYSA-N 1 2 311.389 2.216 50 30 DEEALO C[C@H](C[NH+]=C([O-])N1CCC(c2c[nH+]c[nH]2)CC1)Cn1cccn1 ZINC000328588674 563929711 /nfs/dbraw/zinc/92/97/11/563929711.db2.gz VBZITHLBUWBLJE-CYBMUJFWSA-N 1 2 316.409 2.036 50 30 DEEALO C#CC[N@H+]1CCCN(C(=O)c2cc(-c3ccccc3)no2)CC1 ZINC000585117860 789707846 /nfs/dbraw/zinc/70/78/46/789707846.db2.gz AWLODJWDKWMKQM-UHFFFAOYSA-N 1 2 309.369 2.123 50 30 DEEALO C#CC[N@@H+]1CCCN(C(=O)c2cc(-c3ccccc3)no2)CC1 ZINC000585117860 789707857 /nfs/dbraw/zinc/70/78/57/789707857.db2.gz AWLODJWDKWMKQM-UHFFFAOYSA-N 1 2 309.369 2.123 50 30 DEEALO C=C(C)CN(Cc1ccccc1)C(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000279992685 215296529 /nfs/dbraw/zinc/29/65/29/215296529.db2.gz LXIZJNRJUFUIIA-KRWDZBQOSA-N 1 2 315.461 2.227 50 30 DEEALO Cc1cnc([C@H](C)NC(=O)N2CC[C@H](c3[nH+]ccn3C)C2)o1 ZINC000329457424 539920997 /nfs/dbraw/zinc/92/09/97/539920997.db2.gz QRCPJEVTURZAQO-RYUDHWBXSA-N 1 2 303.366 2.181 50 30 DEEALO Cc1cc(Cl)ccc1OCC(=O)ONC(=[NH2+])c1cccnc1 ZINC000004192139 401725605 /nfs/dbraw/zinc/72/56/05/401725605.db2.gz CHXPGHRKXXTMSW-UHFFFAOYSA-N 1 2 319.748 2.286 50 30 DEEALO Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000002262593 401712840 /nfs/dbraw/zinc/71/28/40/401712840.db2.gz JAYUSTQMGFNPRF-VCHYOVAHSA-N 1 2 315.446 2.327 50 30 DEEALO N#Cc1c(Cl)nsc1N1CC[NH+](Cc2cccnc2)CC1 ZINC000044944608 401951148 /nfs/dbraw/zinc/95/11/48/401951148.db2.gz AVRBDSJXZZYWBQ-UHFFFAOYSA-N 1 2 319.821 2.385 50 30 DEEALO COC(=O)C[C@@H]1CSCC[N@@H+]1Cc1ccc(F)c(C#N)c1 ZINC000095966694 402037857 /nfs/dbraw/zinc/03/78/57/402037857.db2.gz YIERWOWVCJWRHD-CYBMUJFWSA-N 1 2 308.378 2.178 50 30 DEEALO COC(=O)C[C@@H]1CSCC[N@H+]1Cc1ccc(F)c(C#N)c1 ZINC000095966694 402037860 /nfs/dbraw/zinc/03/78/60/402037860.db2.gz YIERWOWVCJWRHD-CYBMUJFWSA-N 1 2 308.378 2.178 50 30 DEEALO CC(=[NH+]NC(=S)NC[C@H]1CCCO1)c1ccc(N(C)C)cc1 ZINC000254840266 402671975 /nfs/dbraw/zinc/67/19/75/402671975.db2.gz AAKKFDRCEFAGTK-OAHLLOKOSA-N 1 2 320.462 2.120 50 30 DEEALO O=C(CC1=C(c2ccccc2)CCC1=O)NCCc1[nH]cc[nH+]1 ZINC000426402185 405357610 /nfs/dbraw/zinc/35/76/10/405357610.db2.gz ZYZKLLRWOVAJRX-UHFFFAOYSA-N 1 2 309.369 2.275 50 30 DEEALO COC(=O)[C@H](c1cccc(C#N)c1)[N@@H+]1CC[C@@H](CSC)C1 ZINC000107359694 424850293 /nfs/dbraw/zinc/85/02/93/424850293.db2.gz QYVCJTWLVULNCC-HIFRSBDPSA-N 1 2 304.415 2.457 50 30 DEEALO COC(=O)[C@H](c1cccc(C#N)c1)[N@H+]1CC[C@@H](CSC)C1 ZINC000107359694 424850297 /nfs/dbraw/zinc/85/02/97/424850297.db2.gz QYVCJTWLVULNCC-HIFRSBDPSA-N 1 2 304.415 2.457 50 30 DEEALO CNC(=O)[C@H]1CCC[N@@H+]1CC#Cc1ccc(C(F)(F)F)cc1 ZINC000072312073 277012989 /nfs/dbraw/zinc/01/29/89/277012989.db2.gz FMXDQPPEWOFHRY-CQSZACIVSA-N 1 2 310.319 2.267 50 30 DEEALO CNC(=O)[C@H]1CCC[N@H+]1CC#Cc1ccc(C(F)(F)F)cc1 ZINC000072312073 277012990 /nfs/dbraw/zinc/01/29/90/277012990.db2.gz FMXDQPPEWOFHRY-CQSZACIVSA-N 1 2 310.319 2.267 50 30 DEEALO C=CC[NH+]1CCN(C(=O)NCc2c(C)nn(C(C)C)c2C)CC1 ZINC000534587901 334292925 /nfs/dbraw/zinc/29/29/25/334292925.db2.gz WZTHJEMJHYEHFJ-UHFFFAOYSA-N 1 2 319.453 2.094 50 30 DEEALO C=CC[NH+](CC=C)CC(=O)Nc1cccc(N2CCCC2=O)c1 ZINC000032928689 518768594 /nfs/dbraw/zinc/76/85/94/518768594.db2.gz YLIGQWDMGNAODV-UHFFFAOYSA-N 1 2 313.401 2.426 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(CC)cc2)CC1 ZINC000020192665 518863295 /nfs/dbraw/zinc/86/32/95/518863295.db2.gz XEAJUMWQPXQRCE-HNNXBMFYSA-N 1 2 302.418 2.347 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@H](CC)Oc2ccc(F)cc2)CC1 ZINC000020572956 518864210 /nfs/dbraw/zinc/86/42/10/518864210.db2.gz OOPNSHVLRFAJEH-INIZCTEOSA-N 1 2 306.381 2.313 50 30 DEEALO CC(C)Cc1nnc(NC(=O)C[N@H+](C)[C@@H]2CC[C@@H](C#N)C2)s1 ZINC000330466428 528675647 /nfs/dbraw/zinc/67/56/47/528675647.db2.gz WTVXQJZSMJLJHR-VXGBXAGGSA-N 1 2 321.450 2.299 50 30 DEEALO CC(C)Cc1nnc(NC(=O)C[N@@H+](C)[C@@H]2CC[C@@H](C#N)C2)s1 ZINC000330466428 528675651 /nfs/dbraw/zinc/67/56/51/528675651.db2.gz WTVXQJZSMJLJHR-VXGBXAGGSA-N 1 2 321.450 2.299 50 30 DEEALO NC(=[NH+]OCc1c(F)cccc1Br)[C@@H]1CCOC1 ZINC000092896973 684046293 /nfs/dbraw/zinc/04/62/93/684046293.db2.gz SYPXQEGFVXNZIG-MRVPVSSYSA-N 1 2 317.158 2.414 50 30 DEEALO NC(COc1ccccc1)=[NH+]OCc1ccc2c(c1)OCCO2 ZINC000065947684 354695886 /nfs/dbraw/zinc/69/58/86/354695886.db2.gz QYFRKSIBCLHCFD-UHFFFAOYSA-N 1 2 314.341 2.326 50 30 DEEALO C=CCCS(=O)(=O)NCCn1c[nH+]cc1-c1ccccc1 ZINC000585137326 357337972 /nfs/dbraw/zinc/33/79/72/357337972.db2.gz SLJRQHKDSJFXEC-UHFFFAOYSA-N 1 2 305.403 2.046 50 30 DEEALO N#Cc1nc(-c2ccccc2F)oc1NCC[NH+]1CCOCC1 ZINC000019898465 182161595 /nfs/dbraw/zinc/16/15/95/182161595.db2.gz KVZQWESCFRSSID-UHFFFAOYSA-N 1 2 316.336 2.096 50 30 aggregator DEEALO Cc1nc(NC(=O)C[NH+]2CCCCC2)sc1C(=O)N(C)C ZINC000020343272 182209761 /nfs/dbraw/zinc/20/97/61/182209761.db2.gz FHWZRZKDVGZDQN-UHFFFAOYSA-N 1 2 310.423 2.227 50 30 DEEALO Cc1cc(NC(=O)[C@@H](C)O[NH+]=C(N)c2ccc(Cl)cc2)no1 ZINC000021702307 182284151 /nfs/dbraw/zinc/28/41/51/182284151.db2.gz UTDQZQSYGPKNSS-SECBINFHSA-N 1 2 322.752 2.301 50 30 DEEALO N#CCCNC(=O)C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1 ZINC000043765056 183384956 /nfs/dbraw/zinc/38/49/56/183384956.db2.gz DXWGGZDYFQFTIL-ZDUSSCGKSA-N 1 2 314.414 2.463 50 30 DEEALO N#CCCNC(=O)C[N@H+]1CCC[C@H]1c1nc2ccccc2s1 ZINC000043765056 183384958 /nfs/dbraw/zinc/38/49/58/183384958.db2.gz DXWGGZDYFQFTIL-ZDUSSCGKSA-N 1 2 314.414 2.463 50 30 DEEALO C[C@H](c1cccnc1)[NH+]1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000071908184 401695874 /nfs/dbraw/zinc/69/58/74/401695874.db2.gz LSPQWBRHPIUKDY-OAHLLOKOSA-N 1 2 320.396 2.472 50 30 DEEALO C#CCOc1ccc(F)cc1NC(=O)CCCn1cc[nH+]c1 ZINC000072295539 401707711 /nfs/dbraw/zinc/70/77/11/401707711.db2.gz QPMICLIDSHFFQK-UHFFFAOYSA-N 1 2 301.321 2.453 50 30 DEEALO N#Cc1cccnc1NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000058341192 402100478 /nfs/dbraw/zinc/10/04/78/402100478.db2.gz OGPOBMOSJYWXAU-QGZVFWFLSA-N 1 2 308.385 2.266 50 30 DEEALO N#Cc1cccnc1NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000058341192 402100480 /nfs/dbraw/zinc/10/04/80/402100480.db2.gz OGPOBMOSJYWXAU-QGZVFWFLSA-N 1 2 308.385 2.266 50 30 DEEALO CC(C)COC(=O)N1CCC[N@H+](C[C@H](C#N)CCC#N)CC1 ZINC000071902814 401694970 /nfs/dbraw/zinc/69/49/70/401694970.db2.gz MUCSYEXXCKCRDX-HNNXBMFYSA-N 1 2 306.410 2.230 50 30 DEEALO CC(C)COC(=O)N1CCC[N@@H+](C[C@H](C#N)CCC#N)CC1 ZINC000071902814 401694972 /nfs/dbraw/zinc/69/49/72/401694972.db2.gz MUCSYEXXCKCRDX-HNNXBMFYSA-N 1 2 306.410 2.230 50 30 DEEALO C[C@H](C(=O)N1CCCN(c2ccccc2C#N)CC1)n1cc[nH+]c1 ZINC000053211998 402052937 /nfs/dbraw/zinc/05/29/37/402052937.db2.gz PANMHLFQEWFTRZ-OAHLLOKOSA-N 1 2 323.400 2.055 50 30 DEEALO N#Cc1ccc(N2C[C@@H]3OCC[N@H+](Cc4ccccc4)[C@H]3C2)nc1 ZINC000096469730 402092781 /nfs/dbraw/zinc/09/27/81/402092781.db2.gz TZJZMUHFRLOCKJ-ROUUACIJSA-N 1 2 320.396 2.043 50 30 DEEALO N#Cc1ccc(N2C[C@@H]3OCC[N@@H+](Cc4ccccc4)[C@H]3C2)nc1 ZINC000096469730 402092783 /nfs/dbraw/zinc/09/27/83/402092783.db2.gz TZJZMUHFRLOCKJ-ROUUACIJSA-N 1 2 320.396 2.043 50 30 DEEALO CCOc1ncccc1CNc1[nH+]cnc2c1cnn2CCC#N ZINC000097199854 402115939 /nfs/dbraw/zinc/11/59/39/402115939.db2.gz UCCLSOFAILHHCF-UHFFFAOYSA-N 1 2 323.360 2.146 50 30 DEEALO C[C@@H](Nc1cc(N2CCC[C@H]2CO)nc[nH+]1)c1ccc(C#N)cc1 ZINC000106905886 402222064 /nfs/dbraw/zinc/22/20/64/402222064.db2.gz GQYQOBSFIAZYIL-CJNGLKHVSA-N 1 2 323.400 2.482 50 30 DEEALO C[C@@H](Nc1cc(N2CCC[C@H]2CO)[nH+]cn1)c1ccc(C#N)cc1 ZINC000106905886 402222065 /nfs/dbraw/zinc/22/20/65/402222065.db2.gz GQYQOBSFIAZYIL-CJNGLKHVSA-N 1 2 323.400 2.482 50 30 DEEALO C=C(C)CNc1ccc(C(=O)N(CC)Cc2[nH+]ccn2C)cn1 ZINC000019148583 518609015 /nfs/dbraw/zinc/60/90/15/518609015.db2.gz PGCSCCLYMBGICO-UHFFFAOYSA-N 1 2 313.405 2.465 50 30 DEEALO COc1ccc(C(N)=[NH+]OCc2nnc(SC)s2)cc1 ZINC000058367196 523371011 /nfs/dbraw/zinc/37/10/11/523371011.db2.gz DRRMWIRVEXMHSP-UHFFFAOYSA-N 1 2 310.404 2.106 50 30 DEEALO C[C@@H]1C[C@H](C)CN(C(=O)CO[NH+]=C(N)Cc2ccc(F)cc2)C1 ZINC000095959078 641483293 /nfs/dbraw/zinc/48/32/93/641483293.db2.gz PJMHGKLESJKPMQ-BETUJISGSA-N 1 2 321.396 2.162 50 30 DEEALO C=C(C)COc1ccc(C[N@@H+]2CCCNC(=O)C2)cc1OCC ZINC000823364544 1090675361 /nfs/dbraw/zinc/67/53/61/1090675361.db2.gz LOSYOCKTVFBSCJ-UHFFFAOYSA-N 1 2 318.417 2.362 50 30 DEEALO C=C(C)COc1ccc(C[N@H+]2CCCNC(=O)C2)cc1OCC ZINC000823364544 1090675365 /nfs/dbraw/zinc/67/53/65/1090675365.db2.gz LOSYOCKTVFBSCJ-UHFFFAOYSA-N 1 2 318.417 2.362 50 30 DEEALO [NH2+]=C(NOC(=O)c1ccc(Br)o1)c1ccncc1 ZINC000003633301 181042908 /nfs/dbraw/zinc/04/29/08/181042908.db2.gz YOJQUGGPHRCYEO-UHFFFAOYSA-N 1 2 310.107 2.124 50 30 DEEALO C=CC[N@@H+](C)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000020271586 182201815 /nfs/dbraw/zinc/20/18/15/182201815.db2.gz QDLGBUHSPQLEKZ-GFCCVEGCSA-N 1 2 323.190 2.199 50 30 DEEALO C=CC[N@H+](C)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000020271586 182201818 /nfs/dbraw/zinc/20/18/18/182201818.db2.gz QDLGBUHSPQLEKZ-GFCCVEGCSA-N 1 2 323.190 2.199 50 30 DEEALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2ccccc2C#N)CC1 ZINC000071922101 401698098 /nfs/dbraw/zinc/69/80/98/401698098.db2.gz RMMWNMRUDTVTSB-ZDUSSCGKSA-N 1 2 303.431 2.203 50 30 DEEALO CN1CCN(C2CC[NH+](Cc3ccc(F)cc3C#N)CC2)C1=O ZINC000075131584 401751003 /nfs/dbraw/zinc/75/10/03/401751003.db2.gz VQIPBHKLTMFHDJ-UHFFFAOYSA-N 1 2 316.380 2.029 50 30 DEEALO N#Cc1cccnc1N1C[C@@H]2OCC[N@H+](Cc3ccccc3)[C@H]2C1 ZINC000084539020 401906699 /nfs/dbraw/zinc/90/66/99/401906699.db2.gz XJKQJMGWNXAIQE-ROUUACIJSA-N 1 2 320.396 2.043 50 30 DEEALO N#Cc1cccnc1N1C[C@@H]2OCC[N@@H+](Cc3ccccc3)[C@H]2C1 ZINC000084539020 401906701 /nfs/dbraw/zinc/90/67/01/401906701.db2.gz XJKQJMGWNXAIQE-ROUUACIJSA-N 1 2 320.396 2.043 50 30 DEEALO CC(C)c1ccc(OCC(=O)ONC(=[NH2+])c2cccnc2)cc1 ZINC000004819771 519838071 /nfs/dbraw/zinc/83/80/71/519838071.db2.gz KYIAVBVVGZVRKQ-UHFFFAOYSA-N 1 2 313.357 2.448 50 30 DEEALO CCCNC(=O)C[N@H+](C)Cc1ccc(C#N)cc1OC(F)F ZINC000095409431 185356978 /nfs/dbraw/zinc/35/69/78/185356978.db2.gz NLYUQRXUDAQVLB-UHFFFAOYSA-N 1 2 311.332 2.118 50 30 DEEALO CCCNC(=O)C[N@@H+](C)Cc1ccc(C#N)cc1OC(F)F ZINC000095409431 185356979 /nfs/dbraw/zinc/35/69/79/185356979.db2.gz NLYUQRXUDAQVLB-UHFFFAOYSA-N 1 2 311.332 2.118 50 30 DEEALO COc1cccc(/C=C/c2nc(C#N)c(N3CC[NH+](C)CC3)o2)c1 ZINC000004856479 181163824 /nfs/dbraw/zinc/16/38/24/181163824.db2.gz BZERVXBDGYQINA-VOTSOKGWSA-N 1 2 324.384 2.477 50 30 aggregator DEEALO N#Cc1nc(-c2cccs2)oc1NCC[NH+]1CCOCC1 ZINC000019882304 182159791 /nfs/dbraw/zinc/15/97/91/182159791.db2.gz JTELPPFMIYXVON-UHFFFAOYSA-N 1 2 304.375 2.019 50 30 aggregator DEEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000040460836 183070160 /nfs/dbraw/zinc/07/01/60/183070160.db2.gz NQDIZLFWKUSWTD-WCQYABFASA-N 1 2 305.344 2.315 50 30 DEEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000040460836 183070161 /nfs/dbraw/zinc/07/01/61/183070161.db2.gz NQDIZLFWKUSWTD-WCQYABFASA-N 1 2 305.344 2.315 50 30 DEEALO CC[NH+]1CCN(C(=O)[C@@H](C)Sc2ccccc2C#N)CC1 ZINC000071922100 401697895 /nfs/dbraw/zinc/69/78/95/401697895.db2.gz RMMWNMRUDTVTSB-CYBMUJFWSA-N 1 2 303.431 2.203 50 30 DEEALO Brc1ccccc1OCC#CC[NH+]1CCOCC1 ZINC000016623372 401820080 /nfs/dbraw/zinc/82/00/80/401820080.db2.gz FMOLYLDETGELGD-UHFFFAOYSA-N 1 2 310.191 2.164 50 30 DEEALO C[C@@H](C(=O)Nc1nccs1)[N@H+](C)Cc1cccc(C#N)c1 ZINC000026329960 401839966 /nfs/dbraw/zinc/83/99/66/401839966.db2.gz LOUQXRDRXRCGJG-NSHDSACASA-N 1 2 300.387 2.474 50 30 DEEALO C[C@@H](C(=O)Nc1nccs1)[N@@H+](C)Cc1cccc(C#N)c1 ZINC000026329960 401839967 /nfs/dbraw/zinc/83/99/67/401839967.db2.gz LOUQXRDRXRCGJG-NSHDSACASA-N 1 2 300.387 2.474 50 30 DEEALO CC[C@@H]1C[N@H+](CCS(=O)(=O)c2ccc(C#N)cc2)CCS1 ZINC000096448417 402089380 /nfs/dbraw/zinc/08/93/80/402089380.db2.gz YWIXYMBKQPLESB-CQSZACIVSA-N 1 2 324.471 2.159 50 30 DEEALO CC[C@@H]1C[N@@H+](CCS(=O)(=O)c2ccc(C#N)cc2)CCS1 ZINC000096448417 402089382 /nfs/dbraw/zinc/08/93/82/402089382.db2.gz YWIXYMBKQPLESB-CQSZACIVSA-N 1 2 324.471 2.159 50 30 DEEALO Cc1cc(C[NH+]2CCN(c3cccc(F)c3C#N)CC2)on1 ZINC000054369351 402067396 /nfs/dbraw/zinc/06/73/96/402067396.db2.gz POPVCEIDDKUSBK-UHFFFAOYSA-N 1 2 300.337 2.316 50 30 DEEALO N#Cc1csc(C[NH+]2CCN(c3ccc(C#N)cn3)CC2)c1 ZINC000179988659 402604844 /nfs/dbraw/zinc/60/48/44/402604844.db2.gz ZBQRTKDZILDOPV-UHFFFAOYSA-N 1 2 309.398 2.209 50 30 DEEALO CN(CCOc1ccccc1)c1[nH+]cnc2c1cnn2CCC#N ZINC000065533149 522919549 /nfs/dbraw/zinc/91/95/49/522919549.db2.gz HCNNFYKPUMMEBY-UHFFFAOYSA-N 1 2 322.372 2.255 50 30 DEEALO Cc1cc(C)c(C)c(OCC(=O)ONC(=[NH2+])c2cccnc2)c1 ZINC000018161846 524248004 /nfs/dbraw/zinc/24/80/04/524248004.db2.gz LLWQTYQUSRUIBH-UHFFFAOYSA-N 1 2 313.357 2.249 50 30 DEEALO C[C@H](C#N)CN(C)C(=O)[C@@H](c1ccccc1)[NH+]1CCSCC1 ZINC000065523107 525916981 /nfs/dbraw/zinc/91/69/81/525916981.db2.gz CDWUXAQWXVSRCK-GDBMZVCRSA-N 1 2 317.458 2.395 50 30 DEEALO Cc1ccc(NC(=O)C(=O)NCCCn2cc[nH+]c2)cc1C ZINC000002995014 525967846 /nfs/dbraw/zinc/96/78/46/525967846.db2.gz BHIXJUSWTUPNCZ-UHFFFAOYSA-N 1 2 300.362 2.294 50 30 DEEALO NC(=[NH+]OCC(=O)N1CCCc2ccccc21)c1ccccc1 ZINC000020887352 526810142 /nfs/dbraw/zinc/81/01/42/526810142.db2.gz ODWUOZOQFLFXNB-UHFFFAOYSA-N 1 2 309.369 2.303 50 30 DEEALO C#CCCC1(CCC(=O)N[C@@H]2CCN(c3cccc[nH+]3)C2)N=N1 ZINC000952880824 792795213 /nfs/dbraw/zinc/79/52/13/792795213.db2.gz ISYYQKRFXZEAFX-CQSZACIVSA-N 1 2 311.389 2.132 50 30 DEEALO COc1ccc(NC(=[NH2+])Nc2nc(C)cc(C)n2)c(OC)c1 ZINC000018068474 182092046 /nfs/dbraw/zinc/09/20/46/182092046.db2.gz PCNBTDSMRUMXKS-UHFFFAOYSA-N 1 2 301.350 2.169 50 30 DEEALO C[C@@H]1CN(c2ccc(CNc3ncccc3C#N)c[nH+]2)CCO1 ZINC000052245529 402040879 /nfs/dbraw/zinc/04/08/79/402040879.db2.gz WRLWOVODHBZDTR-CYBMUJFWSA-N 1 2 309.373 2.185 50 30 DEEALO N#Cc1ccc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000055564334 402084317 /nfs/dbraw/zinc/08/43/17/402084317.db2.gz ZGHHKHRCRUYHMN-UHFFFAOYSA-N 1 2 320.396 2.319 50 30 DEEALO CC(C)(C)[N@H+](CC(N)=O)Cc1ccc(C#N)cc1Br ZINC000097047164 402102384 /nfs/dbraw/zinc/10/23/84/402102384.db2.gz UNZAETNEOBNFFC-UHFFFAOYSA-N 1 2 324.222 2.407 50 30 DEEALO CC(C)(C)[N@@H+](CC(N)=O)Cc1ccc(C#N)cc1Br ZINC000097047164 402102387 /nfs/dbraw/zinc/10/23/87/402102387.db2.gz UNZAETNEOBNFFC-UHFFFAOYSA-N 1 2 324.222 2.407 50 30 DEEALO CCn1ccnc1CN1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC000069436732 402223375 /nfs/dbraw/zinc/22/33/75/402223375.db2.gz RVGPFRFQFGMSJC-UHFFFAOYSA-N 1 2 309.417 2.092 50 30 DEEALO CCc1nnc([C@@H]2C[N@@H+]([C@H](C)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000107323035 424850169 /nfs/dbraw/zinc/85/01/69/424850169.db2.gz AKJZLVJVELFGCC-DOMZBBRYSA-N 1 2 311.389 2.373 50 30 DEEALO CCc1nnc([C@@H]2C[N@H+]([C@H](C)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000107323035 424850173 /nfs/dbraw/zinc/85/01/73/424850173.db2.gz AKJZLVJVELFGCC-DOMZBBRYSA-N 1 2 311.389 2.373 50 30 DEEALO C[N@@H+]1Cc2sc3c(c2CC1(C)C)c(N=[N+]=[N-])nc1nnnn13 ZINC000019720147 277213092 /nfs/dbraw/zinc/21/30/92/277213092.db2.gz MTTOMBUOZCECTB-UHFFFAOYSA-N 1 2 315.366 2.442 50 30 DEEALO C[N@H+]1Cc2sc3c(c2CC1(C)C)c(N=[N+]=[N-])nc1nnnn13 ZINC000019720147 277213093 /nfs/dbraw/zinc/21/30/93/277213093.db2.gz MTTOMBUOZCECTB-UHFFFAOYSA-N 1 2 315.366 2.442 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(C)c(C)c2)CC1 ZINC000020394841 518863868 /nfs/dbraw/zinc/86/38/68/518863868.db2.gz HUSATBFIFJUXBC-INIZCTEOSA-N 1 2 302.418 2.401 50 30 DEEALO CC(C)[C@](C)(C#N)NC(=O)C[N@H+](C)Cc1ccc(Cl)nc1 ZINC000080914785 519828880 /nfs/dbraw/zinc/82/88/80/519828880.db2.gz VMRRIYYJBVCBKW-HNNXBMFYSA-N 1 2 308.813 2.221 50 30 DEEALO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+](C)Cc1ccc(Cl)nc1 ZINC000080914785 519828881 /nfs/dbraw/zinc/82/88/81/519828881.db2.gz VMRRIYYJBVCBKW-HNNXBMFYSA-N 1 2 308.813 2.221 50 30 DEEALO COc1ccc(Cl)cc1C(=O)ONC(=[NH2+])c1cccnc1 ZINC000004454638 524199786 /nfs/dbraw/zinc/19/97/86/524199786.db2.gz XLNLQLASJUYUKH-UHFFFAOYSA-N 1 2 305.721 2.221 50 30 DEEALO N#CC1(C(=O)N2CC[NH+](Cc3ccsc3)CC2)CCCC1 ZINC000032427789 526432135 /nfs/dbraw/zinc/43/21/35/526432135.db2.gz AAEOTTMSQYSDIX-UHFFFAOYSA-N 1 2 303.431 2.476 50 30 DEEALO CCN(CC[NH+]1CCOCC1)c1nc(C(C)C)ccc1C#N ZINC001529114168 1070861757 /nfs/dbraw/zinc/86/17/57/1070861757.db2.gz MEBKRRTXTHNBCN-UHFFFAOYSA-N 1 2 302.422 2.235 50 30 DEEALO Cc1cnc(C[NH+]2CCN([C@@H](C#N)c3ccccc3)CC2)cn1 ZINC000088523712 185254997 /nfs/dbraw/zinc/25/49/97/185254997.db2.gz HJORMZFRFAOZAT-SFHVURJKSA-N 1 2 307.401 2.168 50 30 DEEALO Cc1cc(C#N)ccc1C(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000159861322 197369090 /nfs/dbraw/zinc/36/90/90/197369090.db2.gz AERLSRMXGMDFAI-UHFFFAOYSA-N 1 2 320.396 2.220 50 30 DEEALO Cc1noc(C)c1C[NH+]1CCN(Cc2cccc(C#N)c2)CC1 ZINC000057869680 184059645 /nfs/dbraw/zinc/05/96/45/184059645.db2.gz SJMAURFFYCGYKC-UHFFFAOYSA-N 1 2 310.401 2.481 50 30 DEEALO Cc1noc(C)c1CN1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC000057869680 184059646 /nfs/dbraw/zinc/05/96/46/184059646.db2.gz SJMAURFFYCGYKC-UHFFFAOYSA-N 1 2 310.401 2.481 50 30 DEEALO C#CC[N@H+](CC(=O)NCc1ccco1)Cc1ccc(F)cc1 ZINC000058180027 184085447 /nfs/dbraw/zinc/08/54/47/184085447.db2.gz PIZLROPRIWUIMN-UHFFFAOYSA-N 1 2 300.333 2.170 50 30 DEEALO C#CC[N@@H+](CC(=O)NCc1ccco1)Cc1ccc(F)cc1 ZINC000058180027 184085448 /nfs/dbraw/zinc/08/54/48/184085448.db2.gz PIZLROPRIWUIMN-UHFFFAOYSA-N 1 2 300.333 2.170 50 30 DEEALO Cc1nnc(N2CC[NH+](Cc3ccsc3)CC2)c(C#N)c1C ZINC000024055012 401829099 /nfs/dbraw/zinc/82/90/99/401829099.db2.gz PFOPOOLJSOBROU-UHFFFAOYSA-N 1 2 313.430 2.349 50 30 DEEALO CO[C@H](C)C(N)=[NH+]O[C@H](C)C(=O)N1c2ccccc2CC[C@H]1C ZINC000134220804 401900930 /nfs/dbraw/zinc/90/09/30/401900930.db2.gz OZVOCUFSRLBPKN-JHJVBQTASA-N 1 2 319.405 2.067 50 30 DEEALO C=CCn1cc(C[NH2+][C@@H](CC(C)C)c2ncnn2C)c(C)n1 ZINC000055108561 402076058 /nfs/dbraw/zinc/07/60/58/402076058.db2.gz PRUGQOUHPGXUNW-HNNXBMFYSA-N 1 2 302.426 2.383 50 30 DEEALO N#Cc1cccnc1NC[C@H]1CC[N@H+](Cc2nc(C3CC3)no2)C1 ZINC000097200640 402115882 /nfs/dbraw/zinc/11/58/82/402115882.db2.gz ZDNBKKKYIZSOAZ-GFCCVEGCSA-N 1 2 324.388 2.148 50 30 DEEALO N#Cc1cccnc1NC[C@H]1CC[N@@H+](Cc2nc(C3CC3)no2)C1 ZINC000097200640 402115885 /nfs/dbraw/zinc/11/58/85/402115885.db2.gz ZDNBKKKYIZSOAZ-GFCCVEGCSA-N 1 2 324.388 2.148 50 30 DEEALO COC[C@]1(C(=O)OC)CCCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000585133398 405875055 /nfs/dbraw/zinc/87/50/55/405875055.db2.gz GYMSRVOSIIINFW-KRWDZBQOSA-N 1 2 302.374 2.102 50 30 DEEALO COC[C@]1(C(=O)OC)CCCC[N@H+]1Cc1ccc(C#N)cc1 ZINC000585133398 405875060 /nfs/dbraw/zinc/87/50/60/405875060.db2.gz GYMSRVOSIIINFW-KRWDZBQOSA-N 1 2 302.374 2.102 50 30 DEEALO C=CCn1cc(C[N@@H+]2CCN(C)C(=O)[C@@H]2CCCC)c(C)n1 ZINC000055244173 519277919 /nfs/dbraw/zinc/27/79/19/519277919.db2.gz LXWAMYMZULPTAR-INIZCTEOSA-N 1 2 304.438 2.210 50 30 DEEALO C=CCn1cc(C[N@H+]2CCN(C)C(=O)[C@@H]2CCCC)c(C)n1 ZINC000055244173 519277927 /nfs/dbraw/zinc/27/79/27/519277927.db2.gz LXWAMYMZULPTAR-INIZCTEOSA-N 1 2 304.438 2.210 50 30 DEEALO Cc1ncc(CN(C)c2[nH+]cnc3c2cnn3CCC#N)s1 ZINC000065533133 527251157 /nfs/dbraw/zinc/25/11/57/527251157.db2.gz QXUQFYKNIWCOEK-UHFFFAOYSA-N 1 2 313.390 2.141 50 30 DEEALO C=CCN1CC[NH+](Cc2ccc(OC(C)C)c(CO)c2)CC1 ZINC000820478078 1090548375 /nfs/dbraw/zinc/54/83/75/1090548375.db2.gz QSRQUDFUJWOJKB-UHFFFAOYSA-N 1 2 304.434 2.270 50 30 DEEALO CNC(=O)[C@@H]1CCC[N@@H+]1CC#Cc1ccc(C(F)(F)F)cc1 ZINC000072312072 283395393 /nfs/dbraw/zinc/39/53/93/283395393.db2.gz FMXDQPPEWOFHRY-AWEZNQCLSA-N 1 2 310.319 2.267 50 30 DEEALO CNC(=O)[C@@H]1CCC[N@H+]1CC#Cc1ccc(C(F)(F)F)cc1 ZINC000072312072 283395397 /nfs/dbraw/zinc/39/53/97/283395397.db2.gz FMXDQPPEWOFHRY-AWEZNQCLSA-N 1 2 310.319 2.267 50 30 DEEALO CCOc1ccc2c(c1)C[N@@H+](CC(=O)N(C)C(C)(C)C#N)CC2 ZINC000058178440 184084778 /nfs/dbraw/zinc/08/47/78/184084778.db2.gz AJHHNEQHCSSZLH-UHFFFAOYSA-N 1 2 315.417 2.204 50 30 DEEALO CCOc1ccc2c(c1)C[N@H+](CC(=O)N(C)C(C)(C)C#N)CC2 ZINC000058178440 184084779 /nfs/dbraw/zinc/08/47/79/184084779.db2.gz AJHHNEQHCSSZLH-UHFFFAOYSA-N 1 2 315.417 2.204 50 30 DEEALO Cn1ncc2c1nc[nH+]c2SCCOc1cccc(C#N)c1 ZINC000048363772 401999271 /nfs/dbraw/zinc/99/92/71/401999271.db2.gz ZJCYOFXYJTTYNT-UHFFFAOYSA-N 1 2 311.370 2.406 50 30 DEEALO N#Cc1ccccc1OCC[NH+]1CCN(Cc2ccncc2)CC1 ZINC000095977225 402040177 /nfs/dbraw/zinc/04/01/77/402040177.db2.gz OJVJFHGSSDKZKG-UHFFFAOYSA-N 1 2 322.412 2.150 50 30 DEEALO N#Cc1ccccc1OCCN1CC[NH+](Cc2ccncc2)CC1 ZINC000095977225 402040181 /nfs/dbraw/zinc/04/01/81/402040181.db2.gz OJVJFHGSSDKZKG-UHFFFAOYSA-N 1 2 322.412 2.150 50 30 DEEALO CCCn1ncc(C[NH+]2CCN(c3ncccc3C#N)CC2)c1C ZINC000065461712 402124901 /nfs/dbraw/zinc/12/49/01/402124901.db2.gz DIIVSUIDHQNDMO-UHFFFAOYSA-N 1 2 324.432 2.190 50 30 DEEALO N#Cc1ccccc1OCC[NH+]1CCN(Cc2ccccn2)CC1 ZINC000071821731 402282684 /nfs/dbraw/zinc/28/26/84/402282684.db2.gz ZNDXQCNVCXDAIA-UHFFFAOYSA-N 1 2 322.412 2.150 50 30 DEEALO N#Cc1ccccc1OCCN1CC[NH+](Cc2ccccn2)CC1 ZINC000071821731 402282687 /nfs/dbraw/zinc/28/26/87/402282687.db2.gz ZNDXQCNVCXDAIA-UHFFFAOYSA-N 1 2 322.412 2.150 50 30 DEEALO COC(=O)[C@@H](c1cccc(C#N)c1)[N@@H+]1CC[C@@H](CSC)C1 ZINC000229862379 402345195 /nfs/dbraw/zinc/34/51/95/402345195.db2.gz QYVCJTWLVULNCC-UKRRQHHQSA-N 1 2 304.415 2.457 50 30 DEEALO COC(=O)[C@@H](c1cccc(C#N)c1)[N@H+]1CC[C@@H](CSC)C1 ZINC000229862379 402345198 /nfs/dbraw/zinc/34/51/98/402345198.db2.gz QYVCJTWLVULNCC-UKRRQHHQSA-N 1 2 304.415 2.457 50 30 DEEALO C=CCNC(=O)[C@H](C)[N@H+](C)Cc1nc2cc(Cl)ccc2[nH]1 ZINC000244874919 402451179 /nfs/dbraw/zinc/45/11/79/402451179.db2.gz XJOIHMJGAQKGPR-JTQLQIEISA-N 1 2 306.797 2.339 50 30 DEEALO C=CCNC(=O)[C@H](C)[N@@H+](C)Cc1nc2cc(Cl)ccc2[nH]1 ZINC000244874919 402451182 /nfs/dbraw/zinc/45/11/82/402451182.db2.gz XJOIHMJGAQKGPR-JTQLQIEISA-N 1 2 306.797 2.339 50 30 DEEALO CCc1[nH]c(C)c(-c2c(C#N)c(N)nc3c2N2CCC3CC2)[nH+]1 ZINC000102400665 332225564 /nfs/dbraw/zinc/22/55/64/332225564.db2.gz AIEXIMZPYHZNJC-UHFFFAOYSA-N 1 2 308.389 2.494 50 30 DEEALO CC(C)c1ccc(OCC(=O)ONC(=[NH2+])c2ccncc2)cc1 ZINC000004819814 519838094 /nfs/dbraw/zinc/83/80/94/519838094.db2.gz RYIRVAMYCJYLKK-UHFFFAOYSA-N 1 2 313.357 2.448 50 30 DEEALO O=C1CC(c2cccs2)CC(=O)C1=CNCCc1c[nH]c[nH+]1 ZINC000003766893 526961034 /nfs/dbraw/zinc/96/10/34/526961034.db2.gz XDXRLWLFDTVVEA-UHFFFAOYSA-N 1 2 315.398 2.203 50 30 DEEALO O=C1CC(c2cccs2)CC(=O)C1=CNCCc1c[nH+]c[nH]1 ZINC000003766893 526961039 /nfs/dbraw/zinc/96/10/39/526961039.db2.gz XDXRLWLFDTVVEA-UHFFFAOYSA-N 1 2 315.398 2.203 50 30 DEEALO COC(=O)[C@H](c1cccc(C#N)c1)[N@@H+]1CC[C@H](CSC)C1 ZINC000083207559 539388622 /nfs/dbraw/zinc/38/86/22/539388622.db2.gz QYVCJTWLVULNCC-ZFWWWQNUSA-N 1 2 304.415 2.457 50 30 DEEALO COC(=O)[C@H](c1cccc(C#N)c1)[N@H+]1CC[C@H](CSC)C1 ZINC000083207559 539388625 /nfs/dbraw/zinc/38/86/25/539388625.db2.gz QYVCJTWLVULNCC-ZFWWWQNUSA-N 1 2 304.415 2.457 50 30 DEEALO C[C@@H](c1cccc(C#N)c1)N1CC[NH+](Cc2ccnc(N)c2)CC1 ZINC000225616434 186283712 /nfs/dbraw/zinc/28/37/12/186283712.db2.gz AXOAHTSATHDREI-HNNXBMFYSA-N 1 2 321.428 2.414 50 30 DEEALO Cc1nc(N)c(CNC(=O)c2csc(CC(C)C)n2)c[nH+]1 ZINC000328592023 539908679 /nfs/dbraw/zinc/90/86/79/539908679.db2.gz OBSJMLQODKMFRM-UHFFFAOYSA-N 1 2 305.407 2.527 50 30 DEEALO NC(C[NH+]1CCSCC1)=NOCc1c(F)cccc1Cl ZINC000004323196 181097708 /nfs/dbraw/zinc/09/77/08/181097708.db2.gz GFQMRGSWTAMLNL-UHFFFAOYSA-N 1 2 317.817 2.317 50 30 DEEALO N#CCCNC(=O)C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1 ZINC000043765057 183385045 /nfs/dbraw/zinc/38/50/45/183385045.db2.gz DXWGGZDYFQFTIL-CYBMUJFWSA-N 1 2 314.414 2.463 50 30 DEEALO N#CCCNC(=O)C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1 ZINC000043765057 183385046 /nfs/dbraw/zinc/38/50/46/183385046.db2.gz DXWGGZDYFQFTIL-CYBMUJFWSA-N 1 2 314.414 2.463 50 30 DEEALO C=CCSc1ccccc1C(=O)NCC[NH+]1CCOCC1 ZINC000072434096 401709589 /nfs/dbraw/zinc/70/95/89/401709589.db2.gz CAHZPLNXGHFBOV-UHFFFAOYSA-N 1 2 306.431 2.027 50 30 DEEALO N#Cc1ccc(C(=O)NCc2cccnc2-n2cc[nH+]c2)cc1 ZINC000032777612 401882451 /nfs/dbraw/zinc/88/24/51/401882451.db2.gz LYIZYAPCBZWHNI-UHFFFAOYSA-N 1 2 303.325 2.069 50 30 DEEALO COc1ccc(OC)c(C[NH+]2CCN([C@@H](C)CC#N)CC2)c1 ZINC000053603281 402057423 /nfs/dbraw/zinc/05/74/23/402057423.db2.gz DGKPRWRXMODOGE-AWEZNQCLSA-N 1 2 303.406 2.124 50 30 DEEALO N#Cc1ccc(COC(=O)c2ccnc(-n3cc[nH+]c3)c2)cc1 ZINC000097164142 402113525 /nfs/dbraw/zinc/11/35/25/402113525.db2.gz GUDODANBMBIMGM-UHFFFAOYSA-N 1 2 304.309 2.496 50 30 DEEALO Cc1nc(CN(C)c2[nH+]cnc3c2cnn3CCC#N)cs1 ZINC000097199798 402115683 /nfs/dbraw/zinc/11/56/83/402115683.db2.gz UEZKRVIYVSJFAL-UHFFFAOYSA-N 1 2 313.390 2.141 50 30 DEEALO N#Cc1ccsc1NC(=O)C[NH+]1CCC(c2cn[nH]c2)CC1 ZINC000097203359 402117758 /nfs/dbraw/zinc/11/77/58/402117758.db2.gz ZZBIUQPVBMYVOA-UHFFFAOYSA-N 1 2 315.402 2.161 50 30 DEEALO COC(=O)c1oc(CO[NH+]=C(N)Cc2csc(C)n2)cc1C ZINC000058421433 522406171 /nfs/dbraw/zinc/40/61/71/522406171.db2.gz OUVJGCMJUMUUGU-UHFFFAOYSA-N 1 2 323.374 2.171 50 30 DEEALO COc1ccccc1C[N@H+](CCCO)C[C@@H](C#N)CCC#N ZINC000025700316 524440221 /nfs/dbraw/zinc/44/02/21/524440221.db2.gz BYHZRSJOFOXHSS-OAHLLOKOSA-N 1 2 301.390 2.323 50 30 DEEALO COc1ccccc1C[N@@H+](CCCO)C[C@@H](C#N)CCC#N ZINC000025700316 524440230 /nfs/dbraw/zinc/44/02/30/524440230.db2.gz BYHZRSJOFOXHSS-OAHLLOKOSA-N 1 2 301.390 2.323 50 30 DEEALO NC(=S)N/[NH+]=C\c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000032609506 527110046 /nfs/dbraw/zinc/11/00/46/527110046.db2.gz NMZWXFUXLIVTKB-YBEGLDIGSA-N 1 2 321.406 2.142 50 30 DEEALO C=CCOc1cc(C(=O)N2CC[NH+](C)CC2)cc2occc21 ZINC000072240251 191083759 /nfs/dbraw/zinc/08/37/59/191083759.db2.gz OLXDVWAESPPVLI-UHFFFAOYSA-N 1 2 300.358 2.385 50 30 DEEALO [NH2+]=C(NOC(=O)c1ccc(Br)cc1)c1cccnc1 ZINC000004191454 181083708 /nfs/dbraw/zinc/08/37/08/181083708.db2.gz OBPNMMMLLHWIFR-UHFFFAOYSA-N 1 2 320.146 2.321 50 30 DEEALO CCN(c1cc[nH+]cc1)S(=O)(=O)c1cc(C#N)ccc1C ZINC000096474645 193661568 /nfs/dbraw/zinc/66/15/68/193661568.db2.gz XASAFGDNLXJPTL-UHFFFAOYSA-N 1 2 301.371 2.477 50 30 DEEALO N#Cc1nc(-c2cccs2)oc1NCCC[NH+]1CCOCC1 ZINC000020134000 182190574 /nfs/dbraw/zinc/19/05/74/182190574.db2.gz DPFSNGVNTGSWSZ-UHFFFAOYSA-N 1 2 318.402 2.409 50 30 DEEALO CCc1nc(NCC[NH+]2CCOCC2)c(C#N)c2c1CCCC2 ZINC000020842045 182248666 /nfs/dbraw/zinc/24/86/66/182248666.db2.gz FEKNNLZLKBTJQJ-UHFFFAOYSA-N 1 2 314.433 2.139 50 30 DEEALO N#Cc1ccc(CCC(=O)N2CC[NH+](Cc3ccco3)CC2)cc1 ZINC000065514223 184358139 /nfs/dbraw/zinc/35/81/39/184358139.db2.gz PHWQHOZEPWMYHX-UHFFFAOYSA-N 1 2 323.396 2.428 50 30 DEEALO N#CCN(CC[NH+]1CCOCC1)c1cccc(C(F)(F)F)c1 ZINC000521396536 257239987 /nfs/dbraw/zinc/23/99/87/257239987.db2.gz VDCAHLXMJOYZGX-UHFFFAOYSA-N 1 2 313.323 2.368 50 30 DEEALO Cc1cc(C[NH+]2CCN(Cc3cc(C#N)ccc3F)CC2)on1 ZINC000025437326 401834278 /nfs/dbraw/zinc/83/42/78/401834278.db2.gz OMEPMJUNZQVNEX-UHFFFAOYSA-N 1 2 314.364 2.312 50 30 DEEALO N#Cc1c(Cl)nsc1N1CC[NH+](Cc2ccncc2)CC1 ZINC000051347974 402034052 /nfs/dbraw/zinc/03/40/52/402034052.db2.gz UIPAXERPXWBRTM-UHFFFAOYSA-N 1 2 319.821 2.385 50 30 DEEALO Cc1ccc(NC(=O)C[N@H+](C)CCOc2ccccc2C#N)nc1 ZINC000069014135 402211808 /nfs/dbraw/zinc/21/18/08/402211808.db2.gz LRLVYLMQEOHRHU-UHFFFAOYSA-N 1 2 324.384 2.211 50 30 DEEALO Cc1ccc(NC(=O)C[N@@H+](C)CCOc2ccccc2C#N)nc1 ZINC000069014135 402211810 /nfs/dbraw/zinc/21/18/10/402211810.db2.gz LRLVYLMQEOHRHU-UHFFFAOYSA-N 1 2 324.384 2.211 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2ccc(F)cc2F)CC1 ZINC000020311769 518862309 /nfs/dbraw/zinc/86/23/09/518862309.db2.gz JKXNEDCMODKRFR-GFCCVEGCSA-N 1 2 310.344 2.062 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2cccc(Cl)c2)CC1 ZINC000020311801 518864034 /nfs/dbraw/zinc/86/40/34/518864034.db2.gz LQEMWELMZYYXIJ-ZDUSSCGKSA-N 1 2 308.809 2.438 50 30 DEEALO Cc1cc(NC(=O)CO[NH+]=C(N)Cc2ccccc2Cl)no1 ZINC000058342545 525149959 /nfs/dbraw/zinc/14/99/59/525149959.db2.gz SGPULAFFQMVYQC-UHFFFAOYSA-N 1 2 322.752 2.106 50 30 DEEALO N#Cc1ccc(C(=O)N2CC[NH+](Cc3cccc(F)c3)CC2)cn1 ZINC000072433899 191164332 /nfs/dbraw/zinc/16/43/32/191164332.db2.gz DEVPVTBWUPQPLQ-UHFFFAOYSA-N 1 2 324.359 2.050 50 30 DEEALO CCNC(=S)[NH+]=C(Nc1nc(C)cc(C)n1)NC1CCCC1 ZINC000004724027 401726733 /nfs/dbraw/zinc/72/67/33/401726733.db2.gz QKIQJXSEZBTOEQ-UHFFFAOYSA-N 1 2 320.466 2.288 50 30 DEEALO COc1cc(NC(=[NH2+])Nc2nc(C)cc(C)n2)cc(OC)c1 ZINC000013124805 401797281 /nfs/dbraw/zinc/79/72/81/401797281.db2.gz ZRDSBBAVUWTFNV-UHFFFAOYSA-N 1 2 301.350 2.169 50 30 DEEALO Cc1nc(C#N)c(NC[C@H](c2ccccc2)[NH+]2CCOCC2)o1 ZINC000027745248 401847757 /nfs/dbraw/zinc/84/77/57/401847757.db2.gz IEQBRCVLIPKAGK-MRXNPFEDSA-N 1 2 312.373 2.340 50 30 DEEALO Cc1ccc(OCC[N@@H+](C)CC(=O)Nc2nncs2)cc1 ZINC000045810488 424817751 /nfs/dbraw/zinc/81/77/51/424817751.db2.gz INPBFTNZQCGRNY-UHFFFAOYSA-N 1 2 306.391 2.445 50 30 DEEALO Cc1ccc(OCC[N@H+](C)CC(=O)Nc2nncs2)cc1 ZINC000045810488 424817755 /nfs/dbraw/zinc/81/77/55/424817755.db2.gz INPBFTNZQCGRNY-UHFFFAOYSA-N 1 2 306.391 2.445 50 30 DEEALO C[N@H+](CCC#N)C[C@@H](O)COc1ccccc1C(F)(F)F ZINC000071909528 522673460 /nfs/dbraw/zinc/67/34/60/522673460.db2.gz PLUZIASHKHIHFK-LLVKDONJSA-N 1 2 302.296 2.291 50 30 DEEALO C[N@@H+](CCC#N)C[C@@H](O)COc1ccccc1C(F)(F)F ZINC000071909528 522673463 /nfs/dbraw/zinc/67/34/63/522673463.db2.gz PLUZIASHKHIHFK-LLVKDONJSA-N 1 2 302.296 2.291 50 30 DEEALO C[C@H](Oc1cccc(Cl)c1)C(=O)ONC(=[NH2+])c1cccnc1 ZINC000018161875 525947662 /nfs/dbraw/zinc/94/76/62/525947662.db2.gz JBQVNWWLWBANOI-JTQLQIEISA-N 1 2 319.748 2.366 50 30 DEEALO C=CC[N@H+](CC(=O)NCc1ccco1)Cc1cccc(C#N)c1 ZINC000063300786 527581795 /nfs/dbraw/zinc/58/17/95/527581795.db2.gz YCKLPIVJSOIOPH-UHFFFAOYSA-N 1 2 309.369 2.456 50 30 DEEALO C=CC[N@@H+](CC(=O)NCc1ccco1)Cc1cccc(C#N)c1 ZINC000063300786 527581801 /nfs/dbraw/zinc/58/18/01/527581801.db2.gz YCKLPIVJSOIOPH-UHFFFAOYSA-N 1 2 309.369 2.456 50 30 DEEALO C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000026461308 295702577 /nfs/dbraw/zinc/70/25/77/295702577.db2.gz VDRQOSVOLXLPPT-KFWWJZLASA-N 1 2 307.438 2.169 50 30 DEEALO C=CCNc1nc(N(C)c2ccccc2)nc(-n2cc[nH+]c2)n1 ZINC000006110178 181312716 /nfs/dbraw/zinc/31/27/16/181312716.db2.gz IRAYYTVQMGEHAY-UHFFFAOYSA-N 1 2 307.361 2.423 50 30 DEEALO C=CCNC(=O)[C@H](C)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022787826 182334881 /nfs/dbraw/zinc/33/48/81/182334881.db2.gz WLKZPRAYOYPKOK-JEJOPICUSA-N 1 2 313.445 2.008 50 30 DEEALO C=CCNC(=O)[C@H](C)[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000022787826 182334884 /nfs/dbraw/zinc/33/48/84/182334884.db2.gz WLKZPRAYOYPKOK-JEJOPICUSA-N 1 2 313.445 2.008 50 30 DEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1 ZINC000023437389 182361383 /nfs/dbraw/zinc/36/13/83/182361383.db2.gz HPYNWMROGMDPOG-UHFFFAOYSA-N 1 2 321.380 2.222 50 30 DEEALO N#CCC[C@H](C#N)C[N@H+]1CCCN(C(=O)c2ccccc2)CC1 ZINC000040497410 183081964 /nfs/dbraw/zinc/08/19/64/183081964.db2.gz YTLLYMGTYMKTFL-MRXNPFEDSA-N 1 2 310.401 2.278 50 30 DEEALO N#CCC[C@H](C#N)C[N@@H+]1CCCN(C(=O)c2ccccc2)CC1 ZINC000040497410 183081966 /nfs/dbraw/zinc/08/19/66/183081966.db2.gz YTLLYMGTYMKTFL-MRXNPFEDSA-N 1 2 310.401 2.278 50 30 DEEALO N#Cc1cccnc1NC[C@@H]1CC[N@H+](Cc2nnc(C3CC3)o2)C1 ZINC000065474181 184351406 /nfs/dbraw/zinc/35/14/06/184351406.db2.gz NPGMLSRBRMGBRY-LBPRGKRZSA-N 1 2 324.388 2.148 50 30 DEEALO N#Cc1cccnc1NC[C@@H]1CC[N@@H+](Cc2nnc(C3CC3)o2)C1 ZINC000065474181 184351407 /nfs/dbraw/zinc/35/14/07/184351407.db2.gz NPGMLSRBRMGBRY-LBPRGKRZSA-N 1 2 324.388 2.148 50 30 DEEALO N#Cc1nc(C2CC2)oc1N1CC[NH+](Cc2ccccn2)CC1 ZINC000029229298 401855017 /nfs/dbraw/zinc/85/50/17/401855017.db2.gz YVVPUNBEIJLADG-UHFFFAOYSA-N 1 2 309.373 2.141 50 30 DEEALO Cc1cc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc[nH+]1 ZINC000096489202 402095605 /nfs/dbraw/zinc/09/56/05/402095605.db2.gz KPLIUENXUQMPBN-UHFFFAOYSA-N 1 2 322.372 2.011 50 30 DEEALO C[N@H+](CCC#N)C[C@H](O)COc1ccccc1C(F)(F)F ZINC000071909527 522673274 /nfs/dbraw/zinc/67/32/74/522673274.db2.gz PLUZIASHKHIHFK-NSHDSACASA-N 1 2 302.296 2.291 50 30 DEEALO C[N@@H+](CCC#N)C[C@H](O)COc1ccccc1C(F)(F)F ZINC000071909527 522673286 /nfs/dbraw/zinc/67/32/86/522673286.db2.gz PLUZIASHKHIHFK-NSHDSACASA-N 1 2 302.296 2.291 50 30 DEEALO COc1ccccc1CCNc1[nH+]cnc2c1cnn2CCC#N ZINC000065519950 524424774 /nfs/dbraw/zinc/42/47/74/524424774.db2.gz WYNPOAYILLGLBH-UHFFFAOYSA-N 1 2 322.372 2.403 50 30 DEEALO Cc1cc(OCC(=O)ONC(=[NH2+])c2ccncc2)ccc1Cl ZINC000015837847 525367296 /nfs/dbraw/zinc/36/72/96/525367296.db2.gz LHXFRAJOTQFEEW-UHFFFAOYSA-N 1 2 319.748 2.286 50 30 DEEALO N#CC1(NC(=O)CSc2[nH+]cc3ccccn32)CCCC1 ZINC000024763814 526437642 /nfs/dbraw/zinc/43/76/42/526437642.db2.gz VIYSFSNIKBNXEC-UHFFFAOYSA-N 1 2 300.387 2.379 50 30 DEEALO COCC1(CNC(=O)N2CC[C@H](C)[C@@H](n3cc[nH+]c3)C2)CCC1 ZINC000328586268 563566306 /nfs/dbraw/zinc/56/63/06/563566306.db2.gz LPSRGVNTUZOQNL-GJZGRUSLSA-N 1 2 320.437 2.497 50 30 DEEALO COCC1(C[NH+]=C([O-])N2CC[C@H](C)[C@@H](n3cc[nH+]c3)C2)CCC1 ZINC000328586268 563566310 /nfs/dbraw/zinc/56/63/10/563566310.db2.gz LPSRGVNTUZOQNL-GJZGRUSLSA-N 1 2 320.437 2.497 50 30 DEEALO C#CCCC1(CCC(=O)N2CCN(c3cccc[nH+]3)CC2)N=N1 ZINC000888095768 635521233 /nfs/dbraw/zinc/52/12/33/635521233.db2.gz AQVQJGDKWGUSIC-UHFFFAOYSA-N 1 2 311.389 2.086 50 30 DEEALO C[N@H+](Cc1ccc(C#N)cc1F)[C@@H]1CCCC[C@H]1S(C)(=O)=O ZINC000245418150 529984087 /nfs/dbraw/zinc/98/40/87/529984087.db2.gz GKQFRCBZTOKBFM-HZPDHXFCSA-N 1 2 324.421 2.485 50 30 DEEALO C[N@@H+](Cc1ccc(C#N)cc1F)[C@@H]1CCCC[C@H]1S(C)(=O)=O ZINC000245418150 529984088 /nfs/dbraw/zinc/98/40/88/529984088.db2.gz GKQFRCBZTOKBFM-HZPDHXFCSA-N 1 2 324.421 2.485 50 30 DEEALO Cc1cccc(NC(=O)C[N@@H+](C)Cc2cc(C#N)cs2)n1 ZINC000092760883 539428587 /nfs/dbraw/zinc/42/85/87/539428587.db2.gz CNCSECLCPUFGBM-UHFFFAOYSA-N 1 2 300.387 2.394 50 30 DEEALO Cc1cccc(NC(=O)C[N@H+](C)Cc2cc(C#N)cs2)n1 ZINC000092760883 539428590 /nfs/dbraw/zinc/42/85/90/539428590.db2.gz CNCSECLCPUFGBM-UHFFFAOYSA-N 1 2 300.387 2.394 50 30 DEEALO N#Cc1ccc(N2C[C@H]3OCC[N@H+](Cc4ccccc4)[C@@H]3C2)nc1 ZINC000110682198 194349268 /nfs/dbraw/zinc/34/92/68/194349268.db2.gz TZJZMUHFRLOCKJ-QZTJIDSGSA-N 1 2 320.396 2.043 50 30 DEEALO N#Cc1ccc(N2C[C@H]3OCC[N@@H+](Cc4ccccc4)[C@@H]3C2)nc1 ZINC000110682198 194349270 /nfs/dbraw/zinc/34/92/70/194349270.db2.gz TZJZMUHFRLOCKJ-QZTJIDSGSA-N 1 2 320.396 2.043 50 30 DEEALO C[C@@H]1C[NH+]=C(N2CCN(c3ncc(C#N)cc3Cl)CC2)S1 ZINC000071922399 184907093 /nfs/dbraw/zinc/90/70/93/184907093.db2.gz ZYJLNEYMYRISDU-SNVBAGLBSA-N 1 2 321.837 2.220 50 30 DEEALO N#Cc1ccc(CNC(=O)NCc2cn3ccccc3[nH+]2)cc1 ZINC000048015708 401991902 /nfs/dbraw/zinc/99/19/02/401991902.db2.gz VAQCUMVRQCRIMC-UHFFFAOYSA-N 1 2 305.341 2.205 50 30 DEEALO COc1ccc(C(N)=[NH+]OCC(=O)N2CCCCCCC2)cc1 ZINC000054230397 402064488 /nfs/dbraw/zinc/06/44/88/402064488.db2.gz JVJZQNQSSJNTOH-UHFFFAOYSA-N 1 2 319.405 2.125 50 30 DEEALO Cc1ccnc(N2CC[C@@H](Oc3ccc[nH+]c3N(C)C)C2)c1C#N ZINC000225575355 402321607 /nfs/dbraw/zinc/32/16/07/402321607.db2.gz ATCWHTIAVGLQOQ-CQSZACIVSA-N 1 2 323.400 2.380 50 30 DEEALO C=CCN(Cc1ccccc1C)C(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000055325718 518785718 /nfs/dbraw/zinc/78/57/18/518785718.db2.gz IPNGHEXPHKRPIQ-KRWDZBQOSA-N 1 2 315.461 2.146 50 30 DEEALO [NH2+]=C(NOC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1cccnc1 ZINC000004853404 526810268 /nfs/dbraw/zinc/81/02/68/526810268.db2.gz ABAFHGJLKCAUCH-UHFFFAOYSA-N 1 2 320.692 2.121 50 30 DEEALO [NH2+]=C(NOC(=O)c1ccccc1Cl)c1ccc2nonc2c1 ZINC000004361996 526811365 /nfs/dbraw/zinc/81/13/65/526811365.db2.gz ZJGFSNBKSVEAHV-UHFFFAOYSA-N 1 2 316.704 2.354 50 30 DEEALO Cc1cc(C#N)ccc1C(=O)N1CC[NH+](Cc2ccco2)CC1 ZINC000269579813 186390421 /nfs/dbraw/zinc/39/04/21/186390421.db2.gz AQCMTDXKIYDLLA-UHFFFAOYSA-N 1 2 309.369 2.418 50 30 DEEALO O=[N+]([O-])c1cccc(C=NNc2ccc(-n3cc[nH+]c3)nn2)c1 ZINC000004135523 181077198 /nfs/dbraw/zinc/07/71/98/181077198.db2.gz UPZLNZVGXQTOGW-CXUHLZMHSA-N 1 2 309.289 2.017 50 30 DEEALO N#Cc1csc(CNc2ccc[nH+]c2N2CCOCC2)c1 ZINC000095973735 193469557 /nfs/dbraw/zinc/46/95/57/193469557.db2.gz YRKOXYHJHNEPRS-UHFFFAOYSA-N 1 2 300.387 2.463 50 30 DEEALO Cc1csc(=O)n1CC[N@@H+](C)Cc1cc(C#N)ccc1F ZINC000058166786 184083113 /nfs/dbraw/zinc/08/31/13/184083113.db2.gz ABCGFKCLYSZDDK-UHFFFAOYSA-N 1 2 305.378 2.361 50 30 DEEALO Cc1csc(=O)n1CC[N@H+](C)Cc1cc(C#N)ccc1F ZINC000058166786 184083115 /nfs/dbraw/zinc/08/31/15/184083115.db2.gz ABCGFKCLYSZDDK-UHFFFAOYSA-N 1 2 305.378 2.361 50 30 DEEALO CC(C)NC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013686028 401802605 /nfs/dbraw/zinc/80/26/05/401802605.db2.gz VVUBDOYIKDJQIW-UHFFFAOYSA-N 1 2 321.446 2.227 50 30 DEEALO C[N@@H+]1CCO[C@H](C(=O)Nc2n[nH]c(-c3ccc(Cl)cc3)n2)C1 ZINC000085517889 401917452 /nfs/dbraw/zinc/91/74/52/401917452.db2.gz KFSOBCBRBWFDNC-NSHDSACASA-N 1 2 321.768 2.044 50 30 DEEALO C[N@H+]1CCO[C@H](C(=O)Nc2n[nH]c(-c3ccc(Cl)cc3)n2)C1 ZINC000085517889 401917454 /nfs/dbraw/zinc/91/74/54/401917454.db2.gz KFSOBCBRBWFDNC-NSHDSACASA-N 1 2 321.768 2.044 50 30 DEEALO C=C(C)C[N@@H+](Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 ZINC000053065938 402050379 /nfs/dbraw/zinc/05/03/79/402050379.db2.gz TWMYMTDSJQJTLF-CQSZACIVSA-N 1 2 313.401 2.480 50 30 DEEALO C=C(C)C[N@H+](Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 ZINC000053065938 402050381 /nfs/dbraw/zinc/05/03/81/402050381.db2.gz TWMYMTDSJQJTLF-CQSZACIVSA-N 1 2 313.401 2.480 50 30 DEEALO O=C(NCC#Cc1ccccc1)NCCc1[nH+]ccn1C(F)F ZINC000069565522 402230920 /nfs/dbraw/zinc/23/09/20/402230920.db2.gz KRZOUIBJIHWAMY-UHFFFAOYSA-N 1 2 318.327 2.172 50 30 DEEALO NC(=[NH+]OCc1c(F)cccc1Br)[C@H]1CCOC1 ZINC000092896976 684046469 /nfs/dbraw/zinc/04/64/69/684046469.db2.gz SYPXQEGFVXNZIG-QMMMGPOBSA-N 1 2 317.158 2.414 50 30 DEEALO C=C(Br)COC(=O)c1ccnc(-n2cc[nH+]c2)c1 ZINC000187645683 356213224 /nfs/dbraw/zinc/21/32/24/356213224.db2.gz AGRNLMZHMGDWMX-UHFFFAOYSA-N 1 2 308.135 2.333 50 30 DEEALO Cc1[nH+]c2ccccc2n1CCCNC(=O)CSCC#N ZINC000057346313 184034263 /nfs/dbraw/zinc/03/42/63/184034263.db2.gz OEHOOEFDXFPOIT-UHFFFAOYSA-N 1 2 302.403 2.108 50 30 DEEALO CS(=O)(=O)C[C@H]([NH2+]Cc1ccc(C#N)o1)c1ccccc1 ZINC000154994719 197011315 /nfs/dbraw/zinc/01/13/15/197011315.db2.gz LZLQMUHFOPPCEP-HNNXBMFYSA-N 1 2 304.371 2.027 50 30 DEEALO N#Cc1cccnc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000014787584 401813520 /nfs/dbraw/zinc/81/35/20/401813520.db2.gz SJMGGVIADLGQLG-UHFFFAOYSA-N 1 2 322.368 2.004 50 30 DEEALO CNC(=O)C[N@H+](Cc1ccc(C#N)cc1)Cc1cccc(F)c1 ZINC000097496962 402126252 /nfs/dbraw/zinc/12/62/52/402126252.db2.gz NTYNNOWDRWXPIM-UHFFFAOYSA-N 1 2 311.360 2.446 50 30 DEEALO CNC(=O)C[N@@H+](Cc1ccc(C#N)cc1)Cc1cccc(F)c1 ZINC000097496962 402126254 /nfs/dbraw/zinc/12/62/54/402126254.db2.gz NTYNNOWDRWXPIM-UHFFFAOYSA-N 1 2 311.360 2.446 50 30 DEEALO C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000069706704 402240886 /nfs/dbraw/zinc/24/08/86/402240886.db2.gz KFQINULDQKUUPO-GDBMZVCRSA-N 1 2 324.384 2.386 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@H](CC)Oc2ccccc2C)CC1 ZINC000020572965 518863057 /nfs/dbraw/zinc/86/30/57/518863057.db2.gz JSKQIOSISREQNI-INIZCTEOSA-N 1 2 302.418 2.483 50 30 DEEALO C=CCc1cc(C)ccc1OCCOCC[NH+]1CCOCC1 ZINC000020118463 519130385 /nfs/dbraw/zinc/13/03/85/519130385.db2.gz CSSGKFKRDUAGIG-UHFFFAOYSA-N 1 2 305.418 2.451 50 30 DEEALO C[C@@H](C#N)CN(C)C(=O)[C@@H](c1ccccc1)[NH+]1CCSCC1 ZINC000058829313 526235550 /nfs/dbraw/zinc/23/55/50/526235550.db2.gz CDWUXAQWXVSRCK-GOEBONIOSA-N 1 2 317.458 2.395 50 30 DEEALO C=C(C)COc1cc(C[NH+]2CCN(C(C)=O)CC2)ccc1OC ZINC000095982255 526658879 /nfs/dbraw/zinc/65/88/79/526658879.db2.gz RKUHMZPRJFGRIQ-UHFFFAOYSA-N 1 2 318.417 2.314 50 30 DEEALO CC(C)Cc1nnc(NC(=O)C[N@H+](C)[C@H]2CC[C@H](C#N)C2)s1 ZINC000330466427 528675584 /nfs/dbraw/zinc/67/55/84/528675584.db2.gz WTVXQJZSMJLJHR-RYUDHWBXSA-N 1 2 321.450 2.299 50 30 DEEALO CC(C)Cc1nnc(NC(=O)C[N@@H+](C)[C@H]2CC[C@H](C#N)C2)s1 ZINC000330466427 528675587 /nfs/dbraw/zinc/67/55/87/528675587.db2.gz WTVXQJZSMJLJHR-RYUDHWBXSA-N 1 2 321.450 2.299 50 30 DEEALO CN(C)c1cc(C(N)=[NH+]OCc2ccc3c(c2)CCC3)ccn1 ZINC000170627359 355990972 /nfs/dbraw/zinc/99/09/72/355990972.db2.gz JUWGSSBGJGVTDV-UHFFFAOYSA-N 1 2 310.401 2.473 50 30 DEEALO Cc1noc([C@H](C)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1 ZINC000042652001 183294593 /nfs/dbraw/zinc/29/45/93/183294593.db2.gz CRHZHGVEZIBLME-ZDUSSCGKSA-N 1 2 311.389 2.129 50 30 DEEALO C#CCOc1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000006745358 401732753 /nfs/dbraw/zinc/73/27/53/401732753.db2.gz WNPVBJASUITIJI-UHFFFAOYSA-N 1 2 321.380 2.056 50 30 DEEALO C=C(Br)C[N@H+](C)C[C@H](O)COCc1ccccc1 ZINC000071909523 401696500 /nfs/dbraw/zinc/69/65/00/401696500.db2.gz WBVMWJRMFUVLOQ-AWEZNQCLSA-N 1 2 314.223 2.405 50 30 DEEALO C=C(Br)C[N@@H+](C)C[C@H](O)COCc1ccccc1 ZINC000071909523 401696503 /nfs/dbraw/zinc/69/65/03/401696503.db2.gz WBVMWJRMFUVLOQ-AWEZNQCLSA-N 1 2 314.223 2.405 50 30 DEEALO CN(Cc1cccc(C#N)c1)C(=O)Cc1cn2ccccc2[nH+]1 ZINC000025105665 401831076 /nfs/dbraw/zinc/83/10/76/401831076.db2.gz VRCDEJOOTHGFSB-UHFFFAOYSA-N 1 2 304.353 2.407 50 30 DEEALO CCC[N@H+](Cc1cc(C#N)ccc1F)[C@H]1CCS(=O)(=O)C1 ZINC000026661436 401841596 /nfs/dbraw/zinc/84/15/96/401841596.db2.gz NNWSAFDXTVBQPZ-AWEZNQCLSA-N 1 2 310.394 2.096 50 30 DEEALO CCC[N@@H+](Cc1cc(C#N)ccc1F)[C@H]1CCS(=O)(=O)C1 ZINC000026661436 401841598 /nfs/dbraw/zinc/84/15/98/401841598.db2.gz NNWSAFDXTVBQPZ-AWEZNQCLSA-N 1 2 310.394 2.096 50 30 DEEALO Cc1nc(CC(N)=[NH+]OCC(=O)NC2CCCCCC2)cs1 ZINC000063456891 402113124 /nfs/dbraw/zinc/11/31/24/402113124.db2.gz JFDRCBMMQQYNCY-UHFFFAOYSA-N 1 2 324.450 2.122 50 30 DEEALO C=C(Br)C[N@H+]1CCCN(C(=O)C(C)(C)C)CC1 ZINC000067229866 402154897 /nfs/dbraw/zinc/15/48/97/402154897.db2.gz PWWQOZYWKRRIMT-UHFFFAOYSA-N 1 2 303.244 2.475 50 30 DEEALO C=C(Br)C[N@@H+]1CCCN(C(=O)C(C)(C)C)CC1 ZINC000067229866 402154898 /nfs/dbraw/zinc/15/48/98/402154898.db2.gz PWWQOZYWKRRIMT-UHFFFAOYSA-N 1 2 303.244 2.475 50 30 DEEALO CCN(CC)c1[nH+]cccc1CNC(=O)c1ccc(C#N)nc1 ZINC000067755108 402171267 /nfs/dbraw/zinc/17/12/67/402171267.db2.gz WQRWCOIECABYEO-UHFFFAOYSA-N 1 2 309.373 2.124 50 30 DEEALO Cc1csc(N2CCC[N@H+](C[C@@H](C#N)CCC#N)CC2)n1 ZINC000106830569 402216859 /nfs/dbraw/zinc/21/68/59/402216859.db2.gz HRZLWPTYVWNUND-CQSZACIVSA-N 1 2 303.435 2.407 50 30 DEEALO Cc1csc(N2CCC[N@@H+](C[C@@H](C#N)CCC#N)CC2)n1 ZINC000106830569 402216861 /nfs/dbraw/zinc/21/68/61/402216861.db2.gz HRZLWPTYVWNUND-CQSZACIVSA-N 1 2 303.435 2.407 50 30 DEEALO Cc1ccnc(N2CC[C@H](Oc3ccc[nH+]c3N(C)C)C2)c1C#N ZINC000225575326 402321620 /nfs/dbraw/zinc/32/16/20/402321620.db2.gz ATCWHTIAVGLQOQ-AWEZNQCLSA-N 1 2 323.400 2.380 50 30 DEEALO CC(C)(CNc1nc2c(cc1C#N)CCCC2)[NH+]1CCOCC1 ZINC000291958939 404599839 /nfs/dbraw/zinc/59/98/39/404599839.db2.gz DELGKLUKNCNIKM-UHFFFAOYSA-N 1 2 314.433 2.355 50 30 DEEALO C=CC[NH+]1CCN(C(=O)COc2ccc(Cl)c(C)c2)CC1 ZINC000020352441 518862558 /nfs/dbraw/zinc/86/25/58/518862558.db2.gz QLGJBLAIVQQOLR-UHFFFAOYSA-N 1 2 308.809 2.357 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(F)cc2F)CC1 ZINC000020311773 518864578 /nfs/dbraw/zinc/86/45/78/518864578.db2.gz JKXNEDCMODKRFR-LBPRGKRZSA-N 1 2 310.344 2.062 50 30 DEEALO C[C@H](O[NH+]=C(N)Cc1ccccc1)C(=O)N1CCc2ccccc21 ZINC000079862361 683975875 /nfs/dbraw/zinc/97/58/75/683975875.db2.gz QQASCAPOCMBWSF-AWEZNQCLSA-N 1 2 323.396 2.496 50 30 DEEALO C=C(Br)C[NH2+][C@H](CS(C)(=O)=O)c1ccccc1 ZINC000096492374 193669720 /nfs/dbraw/zinc/66/97/20/193669720.db2.gz HFEIRWFCQNUZIS-GFCCVEGCSA-N 1 2 318.236 2.271 50 30 DEEALO N#Cc1ccc(F)c(C[NH+]2CCN(c3nccs3)CC2)c1 ZINC000021508213 182276702 /nfs/dbraw/zinc/27/67/02/182276702.db2.gz HOYCRZVBJCTLJF-UHFFFAOYSA-N 1 2 302.378 2.476 50 30 DEEALO CS(=O)(=O)C[C@@H]([NH2+]Cc1ccc(C#N)o1)c1ccccc1 ZINC000154994823 197011670 /nfs/dbraw/zinc/01/16/70/197011670.db2.gz LZLQMUHFOPPCEP-OAHLLOKOSA-N 1 2 304.371 2.027 50 30 DEEALO Fc1ccc(C#CCN2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000095981785 402041575 /nfs/dbraw/zinc/04/15/75/402041575.db2.gz HFPPBOUKIAHPFO-UHFFFAOYSA-N 1 2 309.388 2.390 50 30 DEEALO COc1ccc(OC)c(C[NH+]2CCN([C@H](C)CC#N)CC2)c1 ZINC000053603283 402057376 /nfs/dbraw/zinc/05/73/76/402057376.db2.gz DGKPRWRXMODOGE-CQSZACIVSA-N 1 2 303.406 2.124 50 30 DEEALO N#Cc1ccc(C[N@H+]2CCC[C@@H]2C(=O)NCC(F)(F)F)cc1 ZINC000054991297 402073955 /nfs/dbraw/zinc/07/39/55/402073955.db2.gz CJIFCPCQICAWJB-CYBMUJFWSA-N 1 2 311.307 2.201 50 30 DEEALO N#Cc1ccc(C[N@@H+]2CCC[C@@H]2C(=O)NCC(F)(F)F)cc1 ZINC000054991297 402073958 /nfs/dbraw/zinc/07/39/58/402073958.db2.gz CJIFCPCQICAWJB-CYBMUJFWSA-N 1 2 311.307 2.201 50 30 DEEALO C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000069706698 402240320 /nfs/dbraw/zinc/24/03/20/402240320.db2.gz KFQINULDQKUUPO-ZBFHGGJFSA-N 1 2 324.384 2.386 50 30 DEEALO C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000069895685 402249917 /nfs/dbraw/zinc/24/99/17/402249917.db2.gz ITRWACUUEKJHSK-HOCLYGCPSA-N 1 2 324.384 2.386 50 30 DEEALO CCN(CCc1[nH]c2ccc(OC)cc2[nH+]1)c1nccnc1C#N ZINC001529161399 1070893713 /nfs/dbraw/zinc/89/37/13/1070893713.db2.gz HOYMPDWSBPARGD-UHFFFAOYSA-N 1 2 322.372 2.302 50 30 DEEALO Cc1cc(N2CCC(N(C)c3cccnn3)CC2)c(C#N)c(C)[nH+]1 ZINC000095430788 185363297 /nfs/dbraw/zinc/36/32/97/185363297.db2.gz ZQHKIOIUIQXGQI-UHFFFAOYSA-N 1 2 322.416 2.465 50 30 DEEALO N#Cc1cc(F)ccc1NC[C@]1([NH+]2CCOCC2)CCSC1 ZINC000071893830 184891792 /nfs/dbraw/zinc/89/17/92/184891792.db2.gz QESWJEIMSJFDFP-MRXNPFEDSA-N 1 2 321.421 2.317 50 30 DEEALO C[C@@H](c1cccnc1)[NH+]1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000071908183 401695885 /nfs/dbraw/zinc/69/58/85/401695885.db2.gz LSPQWBRHPIUKDY-HNNXBMFYSA-N 1 2 320.396 2.472 50 30 DEEALO C#CC[NH+]1CCC(C(=O)OCC(=O)c2cc(C)sc2C)CC1 ZINC000072290035 401706827 /nfs/dbraw/zinc/70/68/27/401706827.db2.gz HVWOKYRTTCGASJ-UHFFFAOYSA-N 1 2 319.426 2.436 50 30 DEEALO C[C@H](C(=O)Nc1nccs1)[N@H+](C)Cc1cccc(C#N)c1 ZINC000026329955 401839896 /nfs/dbraw/zinc/83/98/96/401839896.db2.gz LOUQXRDRXRCGJG-LLVKDONJSA-N 1 2 300.387 2.474 50 30 DEEALO C[C@H](C(=O)Nc1nccs1)[N@@H+](C)Cc1cccc(C#N)c1 ZINC000026329955 401839899 /nfs/dbraw/zinc/83/98/99/401839899.db2.gz LOUQXRDRXRCGJG-LLVKDONJSA-N 1 2 300.387 2.474 50 30 DEEALO N#Cc1cc(CN2CC[NH+](Cc3cccnc3)CC2)ccc1F ZINC000091077540 401992642 /nfs/dbraw/zinc/99/26/42/401992642.db2.gz GGPUPNPZIYOAQE-UHFFFAOYSA-N 1 2 310.376 2.410 50 30 DEEALO COC(=O)C[C@H]1CSCC[N@@H+]1Cc1ccc(F)c(C#N)c1 ZINC000095966695 402037777 /nfs/dbraw/zinc/03/77/77/402037777.db2.gz YIERWOWVCJWRHD-ZDUSSCGKSA-N 1 2 308.378 2.178 50 30 DEEALO COC(=O)C[C@H]1CSCC[N@H+]1Cc1ccc(F)c(C#N)c1 ZINC000095966695 402037781 /nfs/dbraw/zinc/03/77/81/402037781.db2.gz YIERWOWVCJWRHD-ZDUSSCGKSA-N 1 2 308.378 2.178 50 30 DEEALO C[C@H]1CN(c2ccc(CNc3ncccc3C#N)c[nH+]2)CCO1 ZINC000052245531 402040925 /nfs/dbraw/zinc/04/09/25/402040925.db2.gz WRLWOVODHBZDTR-ZDUSSCGKSA-N 1 2 309.373 2.185 50 30 DEEALO C[C@H](CC#N)[N@H+](C)CCCOc1cccc(S(C)(=O)=O)c1 ZINC000057909547 402098372 /nfs/dbraw/zinc/09/83/72/402098372.db2.gz LEQPKEZOULVXRO-CYBMUJFWSA-N 1 2 310.419 2.093 50 30 DEEALO C[C@H](CC#N)[N@@H+](C)CCCOc1cccc(S(C)(=O)=O)c1 ZINC000057909547 402098375 /nfs/dbraw/zinc/09/83/75/402098375.db2.gz LEQPKEZOULVXRO-CYBMUJFWSA-N 1 2 310.419 2.093 50 30 DEEALO N#Cc1cccnc1N1C[C@H]2OCC[N@H+](Cc3ccccc3)[C@@H]2C1 ZINC000107362547 402230743 /nfs/dbraw/zinc/23/07/43/402230743.db2.gz XJKQJMGWNXAIQE-QZTJIDSGSA-N 1 2 320.396 2.043 50 30 DEEALO N#Cc1cccnc1N1C[C@H]2OCC[N@@H+](Cc3ccccc3)[C@@H]2C1 ZINC000107362547 402230744 /nfs/dbraw/zinc/23/07/44/402230744.db2.gz XJKQJMGWNXAIQE-QZTJIDSGSA-N 1 2 320.396 2.043 50 30 DEEALO C=CCn1nc(C)c(CCC(=O)NCCCn2cc[nH+]c2)c1C ZINC000072243103 519292014 /nfs/dbraw/zinc/29/20/14/519292014.db2.gz CIAFUFNIYIRNOF-UHFFFAOYSA-N 1 2 315.421 2.022 50 30 DEEALO [NH2+]=C(NOC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cccnc1 ZINC000013142649 526809287 /nfs/dbraw/zinc/80/92/87/526809287.db2.gz STRRCOINMXFZSK-UHFFFAOYSA-N 1 2 320.692 2.121 50 30 DEEALO CCn1cc(C[N@H+](C)Cc2nc3ccccc3c(=O)[nH]2)cc1C#N ZINC000072169754 191067812 /nfs/dbraw/zinc/06/78/12/191067812.db2.gz KWGZZYANYCFXST-UHFFFAOYSA-N 1 2 321.384 2.248 50 30 DEEALO CCn1cc(C[N@@H+](C)Cc2nc3ccccc3c(=O)[nH]2)cc1C#N ZINC000072169754 191067815 /nfs/dbraw/zinc/06/78/15/191067815.db2.gz KWGZZYANYCFXST-UHFFFAOYSA-N 1 2 321.384 2.248 50 30 DEEALO [NH2+]=C(NOC(=O)c1ccccc1Br)c1cccnc1 ZINC000004191445 181083834 /nfs/dbraw/zinc/08/38/34/181083834.db2.gz GMRUPONXMAKMQO-UHFFFAOYSA-N 1 2 320.146 2.321 50 30 DEEALO C[N@@H+]1CCc2c(C#N)c(N3CCCC3)nc(N3CCCC3)c2C1 ZINC000013756424 283171038 /nfs/dbraw/zinc/17/10/38/283171038.db2.gz PCXWXTDUMRNMJI-UHFFFAOYSA-N 1 2 311.433 2.142 50 30 DEEALO C[N@H+]1CCc2c(C#N)c(N3CCCC3)nc(N3CCCC3)c2C1 ZINC000013756424 283171043 /nfs/dbraw/zinc/17/10/43/283171043.db2.gz PCXWXTDUMRNMJI-UHFFFAOYSA-N 1 2 311.433 2.142 50 30 DEEALO C[C@@](C#N)(NC(=O)C[N@@H+]1CCC[C@H](C(F)(F)F)C1)C1CC1 ZINC000058345036 184107027 /nfs/dbraw/zinc/10/70/27/184107027.db2.gz DDZZRLUULKLOCZ-AAEUAGOBSA-N 1 2 303.328 2.069 50 30 DEEALO C[C@@](C#N)(NC(=O)C[N@H+]1CCC[C@H](C(F)(F)F)C1)C1CC1 ZINC000058345036 184107029 /nfs/dbraw/zinc/10/70/29/184107029.db2.gz DDZZRLUULKLOCZ-AAEUAGOBSA-N 1 2 303.328 2.069 50 30 DEEALO N#Cc1cccnc1NC[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000029525976 401856967 /nfs/dbraw/zinc/85/69/67/401856967.db2.gz ANNRPNKGAJDFRV-KRWDZBQOSA-N 1 2 308.385 2.439 50 30 DEEALO CC(=O)C[C@](C)(O)C#CC[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000248289419 402585911 /nfs/dbraw/zinc/58/59/11/402585911.db2.gz JHQIZBXNUJVHRC-ZWKOTPCHSA-N 1 2 300.402 2.342 50 30 biogenic DEEALO CC(=O)C[C@](C)(O)C#CC[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000248289419 402585915 /nfs/dbraw/zinc/58/59/15/402585915.db2.gz JHQIZBXNUJVHRC-ZWKOTPCHSA-N 1 2 300.402 2.342 50 30 biogenic DEEALO C=CCn1cc(C[NH+]2CCN(C(=O)c3ccccc3)CC2)c(C)n1 ZINC000055357956 519278826 /nfs/dbraw/zinc/27/88/26/519278826.db2.gz RCODZYQQFFEEDK-UHFFFAOYSA-N 1 2 324.428 2.336 50 30 DEEALO CC(=O)N(Cc1ncc(C(C)C)o1)[C@H]1CC[N@H+](CCC#N)C1 ZINC000084630723 519472074 /nfs/dbraw/zinc/47/20/74/519472074.db2.gz DPTFFNOCNKGZRK-AWEZNQCLSA-N 1 2 304.394 2.134 50 30 DEEALO CC(=O)N(Cc1ncc(C(C)C)o1)[C@H]1CC[N@@H+](CCC#N)C1 ZINC000084630723 519472080 /nfs/dbraw/zinc/47/20/80/519472080.db2.gz DPTFFNOCNKGZRK-AWEZNQCLSA-N 1 2 304.394 2.134 50 30 DEEALO Cc1cc(N)nc(SCC(=O)N(C)C2(C#N)CCCCC2)[nH+]1 ZINC000007049257 525040911 /nfs/dbraw/zinc/04/09/11/525040911.db2.gz WTXPGIYEJJWEDC-UHFFFAOYSA-N 1 2 319.434 2.144 50 30 DEEALO C=C(C)CN(Cc1ccccc1)C(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000279992689 215296983 /nfs/dbraw/zinc/29/69/83/215296983.db2.gz LXIZJNRJUFUIIA-QGZVFWFLSA-N 1 2 315.461 2.227 50 30 DEEALO Cc1ccc(C)n1-c1nc(C=C(O)NC2=[NH+]CCS2)cs1 ZINC000042195056 183240378 /nfs/dbraw/zinc/24/03/78/183240378.db2.gz ZITJIYUCZBJYBO-UHFFFAOYSA-N 1 2 320.443 2.312 50 30 DEEALO CN(Cc1cccc(C#N)c1)C(=O)c1ccnc(-n2cc[nH+]c2)c1 ZINC000058091433 184073874 /nfs/dbraw/zinc/07/38/74/184073874.db2.gz KJNHPLMCRRSVLG-UHFFFAOYSA-N 1 2 317.352 2.411 50 30 DEEALO C=CCO[C@@H](C)C(=O)NC[C@@H](c1c(F)cccc1F)[NH+](C)C ZINC000071908874 401696129 /nfs/dbraw/zinc/69/61/29/401696129.db2.gz YZXWDCNIXYOFEZ-FZMZJTMJSA-N 1 2 312.360 2.275 50 30 DEEALO CO[C@H](C)C(N)=[NH+]O[C@@H](C)C(=O)N1c2ccccc2CC[C@H]1C ZINC000134220842 401901031 /nfs/dbraw/zinc/90/10/31/401901031.db2.gz OZVOCUFSRLBPKN-UPJWGTAASA-N 1 2 319.405 2.067 50 30 DEEALO N#Cc1cccnc1N1C[C@H]2OCC[N@H+](Cc3ccccc3)[C@H]2C1 ZINC000084539022 401906679 /nfs/dbraw/zinc/90/66/79/401906679.db2.gz XJKQJMGWNXAIQE-ZWKOTPCHSA-N 1 2 320.396 2.043 50 30 DEEALO N#Cc1cccnc1N1C[C@H]2OCC[N@@H+](Cc3ccccc3)[C@H]2C1 ZINC000084539022 401906683 /nfs/dbraw/zinc/90/66/83/401906683.db2.gz XJKQJMGWNXAIQE-ZWKOTPCHSA-N 1 2 320.396 2.043 50 30 DEEALO CC(=O)C[C@@](C)(O)C#CC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000055243467 402078501 /nfs/dbraw/zinc/07/85/01/402078501.db2.gz JHQIZBXNUJVHRC-MSOLQXFVSA-N 1 2 300.402 2.342 50 30 biogenic DEEALO CC(=O)C[C@@](C)(O)C#CC[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000055243467 402078504 /nfs/dbraw/zinc/07/85/04/402078504.db2.gz JHQIZBXNUJVHRC-MSOLQXFVSA-N 1 2 300.402 2.342 50 30 biogenic DEEALO N#CCCn1ncc2c1nc[nH+]c2N1CCC[C@@H]1c1ccc[nH]1 ZINC000097199687 402115976 /nfs/dbraw/zinc/11/59/76/402115976.db2.gz FWWMZDOXSLRMKW-CQSZACIVSA-N 1 2 307.361 2.410 50 30 DEEALO N#Cc1cccc(OCC[N@@H+]2CCO[C@@H](c3nccs3)C2)c1 ZINC000097200031 402116020 /nfs/dbraw/zinc/11/60/20/402116020.db2.gz FRCHBPPZGZBNSS-OAHLLOKOSA-N 1 2 315.398 2.467 50 30 DEEALO N#Cc1cccc(OCC[N@H+]2CCO[C@@H](c3nccs3)C2)c1 ZINC000097200031 402116023 /nfs/dbraw/zinc/11/60/23/402116023.db2.gz FRCHBPPZGZBNSS-OAHLLOKOSA-N 1 2 315.398 2.467 50 30 DEEALO C=CCNC(=O)N1CC[NH+]([C@H](C)c2cccc(OC)c2)CC1 ZINC000069813387 402245273 /nfs/dbraw/zinc/24/52/73/402245273.db2.gz ZNEFALZCPXEIJT-CQSZACIVSA-N 1 2 303.406 2.269 50 30 DEEALO COC[C@@]1(C(=O)OC)CCCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000585133399 405875079 /nfs/dbraw/zinc/87/50/79/405875079.db2.gz GYMSRVOSIIINFW-QGZVFWFLSA-N 1 2 302.374 2.102 50 30 DEEALO COC[C@@]1(C(=O)OC)CCCC[N@H+]1Cc1ccc(C#N)cc1 ZINC000585133399 405875081 /nfs/dbraw/zinc/87/50/81/405875081.db2.gz GYMSRVOSIIINFW-QGZVFWFLSA-N 1 2 302.374 2.102 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2ccc(CC)cc2)CC1 ZINC000020192668 518861713 /nfs/dbraw/zinc/86/17/13/518861713.db2.gz XEAJUMWQPXQRCE-OAHLLOKOSA-N 1 2 302.418 2.347 50 30 DEEALO C[C@@H](Oc1cccc(Cl)c1)C(=O)ONC(=[NH2+])c1ccncc1 ZINC000004986084 525943844 /nfs/dbraw/zinc/94/38/44/525943844.db2.gz GUOIPCXHSSDZSW-SNVBAGLBSA-N 1 2 319.748 2.366 50 30 DEEALO C=CCNC(=O)[C@H](C)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000096923297 185391818 /nfs/dbraw/zinc/39/18/18/185391818.db2.gz WLKZPRAYOYPKOK-JEZWAEDTSA-N 1 2 313.445 2.008 50 30 DEEALO C=CCNC(=O)[C@H](C)[NH+]1CCN(C/C=C\c2ccccc2)CC1 ZINC000096923297 185391819 /nfs/dbraw/zinc/39/18/19/185391819.db2.gz WLKZPRAYOYPKOK-JEZWAEDTSA-N 1 2 313.445 2.008 50 30 DEEALO [NH2+]=C(NOC(=O)c1cccc(Br)c1)c1ccncc1 ZINC000018251064 182100693 /nfs/dbraw/zinc/10/06/93/182100693.db2.gz DCZAEIKEIGLLBE-UHFFFAOYSA-N 1 2 320.146 2.321 50 30 DEEALO C=CC[NH+]1CCN(Cc2nc(-c3ccc(OC)cc3)no2)CC1 ZINC000041283063 183183346 /nfs/dbraw/zinc/18/33/46/183183346.db2.gz JYHRPMLHOVMBKA-UHFFFAOYSA-N 1 2 314.389 2.049 50 30 DEEALO Cc1cc(Cl)ccc1OCC(=O)ONC(=[NH2+])c1ccncc1 ZINC000004192140 401725573 /nfs/dbraw/zinc/72/55/73/401725573.db2.gz XLCYJAZZMRXJHC-UHFFFAOYSA-N 1 2 319.748 2.286 50 30 DEEALO N#CC1(NC(=O)C[N@@H+]2CCc3sccc3C2)CCCCC1 ZINC000044894492 401949894 /nfs/dbraw/zinc/94/98/94/401949894.db2.gz GQEIIXRJZHATET-UHFFFAOYSA-N 1 2 303.431 2.449 50 30 DEEALO N#CC1(NC(=O)C[N@H+]2CCc3sccc3C2)CCCCC1 ZINC000044894492 401949897 /nfs/dbraw/zinc/94/98/97/401949897.db2.gz GQEIIXRJZHATET-UHFFFAOYSA-N 1 2 303.431 2.449 50 30 DEEALO C=CCn1cc(C[NH2+][C@@H](C(=O)N(C)C)c2ccccc2)c(C)n1 ZINC000055088261 402075383 /nfs/dbraw/zinc/07/53/83/402075383.db2.gz BXVXYYZUINPGBB-QGZVFWFLSA-N 1 2 312.417 2.297 50 30 DEEALO C=CCn1cc(C[NH2+][C@H](CC(C)C)c2ncnn2C)c(C)n1 ZINC000055108563 402076048 /nfs/dbraw/zinc/07/60/48/402076048.db2.gz PRUGQOUHPGXUNW-OAHLLOKOSA-N 1 2 302.426 2.383 50 30 DEEALO C[C@H]1CN=C(N2CC[NH+](Cc3cccc(C#N)c3)CC2)S1 ZINC000096449199 402089728 /nfs/dbraw/zinc/08/97/28/402089728.db2.gz ZPKPWNUKAASWFE-ZDUSSCGKSA-N 1 2 300.431 2.167 50 30 DEEALO C=CC[NH+]1CCN(C(=O)COc2ccc(F)cc2Cl)CC1 ZINC000020160914 518862236 /nfs/dbraw/zinc/86/22/36/518862236.db2.gz YYMYFXICLZHDNR-UHFFFAOYSA-N 1 2 312.772 2.188 50 30 DEEALO COc1ccccc1C[N@H+](CCCO)C[C@H](C#N)CCC#N ZINC000025700315 524439944 /nfs/dbraw/zinc/43/99/44/524439944.db2.gz BYHZRSJOFOXHSS-HNNXBMFYSA-N 1 2 301.390 2.323 50 30 DEEALO COc1ccccc1C[N@@H+](CCCO)C[C@H](C#N)CCC#N ZINC000025700315 524439956 /nfs/dbraw/zinc/43/99/56/524439956.db2.gz BYHZRSJOFOXHSS-HNNXBMFYSA-N 1 2 301.390 2.323 50 30 DEEALO [NH2+]=C(NOC(=O)C=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004905771 526806113 /nfs/dbraw/zinc/80/61/13/526806113.db2.gz HNYJWQLPQNNSJJ-IZZDOVSWSA-N 1 2 311.297 2.472 50 30 DEEALO C[C@@H](O[NH+]=C(N)Cc1ccccc1)C(=O)N1CCc2ccccc21 ZINC000079862363 683975537 /nfs/dbraw/zinc/97/55/37/683975537.db2.gz QQASCAPOCMBWSF-CQSZACIVSA-N 1 2 323.396 2.496 50 30 DEEALO N#Cc1ccc(N2CC[NH+](Cc3cncs3)CC2)c(F)c1 ZINC000092596821 185328325 /nfs/dbraw/zinc/32/83/25/185328325.db2.gz YSTBFARLBIQTJW-UHFFFAOYSA-N 1 2 302.378 2.476 50 30 DEEALO C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000069930008 190839906 /nfs/dbraw/zinc/83/99/06/190839906.db2.gz FZJFKCJMGIKDHI-GOEBONIOSA-N 1 2 324.384 2.386 50 30 DEEALO C=CC[C@@]1(CO)CCC[N@H+](CCS(=O)(=O)c2ccccc2)C1 ZINC000091691258 193093320 /nfs/dbraw/zinc/09/33/20/193093320.db2.gz UTKGASINRKDQHY-QGZVFWFLSA-N 1 2 323.458 2.111 50 30 DEEALO C=CC[C@@]1(CO)CCC[N@@H+](CCS(=O)(=O)c2ccccc2)C1 ZINC000091691258 193093322 /nfs/dbraw/zinc/09/33/22/193093322.db2.gz UTKGASINRKDQHY-QGZVFWFLSA-N 1 2 323.458 2.111 50 30 DEEALO Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1C ZINC000023438498 182361735 /nfs/dbraw/zinc/36/17/35/182361735.db2.gz UYOCSAMXRLDPDO-UHFFFAOYSA-N 1 2 322.412 2.163 50 30 DEEALO Cc1cc(OCC(=O)ONC(=[NH2+])c2cccnc2)ccc1Cl ZINC000004304098 401726013 /nfs/dbraw/zinc/72/60/13/401726013.db2.gz QTIPDFOCWLTDDW-UHFFFAOYSA-N 1 2 319.748 2.286 50 30 DEEALO Cc1cc(C)c(C#N)c(NCc2ccc(N3CCOCC3)[nH+]c2)n1 ZINC000025005614 401830448 /nfs/dbraw/zinc/83/04/48/401830448.db2.gz QDRNCAJEJZXEQU-UHFFFAOYSA-N 1 2 323.400 2.414 50 30 DEEALO Cn1c(CO[NH+]=C(N)c2cccc(Cl)c2)nnc1C1CC1 ZINC000095460319 402033060 /nfs/dbraw/zinc/03/30/60/402033060.db2.gz ZWUYODRCTSCZPK-UHFFFAOYSA-N 1 2 305.769 2.183 50 30 DEEALO N#Cc1ccc(NCc2ccc(N3CCC(CO)CC3)[nH+]c2)nc1 ZINC000052446904 402042142 /nfs/dbraw/zinc/04/21/42/402042142.db2.gz RDQUVPZYSFOYOY-UHFFFAOYSA-N 1 2 323.400 2.169 50 30 DEEALO C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000069706701 402240305 /nfs/dbraw/zinc/24/03/05/402240305.db2.gz KFQINULDQKUUPO-GOEBONIOSA-N 1 2 324.384 2.386 50 30 DEEALO N#Cc1cccc(N2CC[NH+](Cc3nc4ccccc4[nH]3)CC2)n1 ZINC000195547926 402850812 /nfs/dbraw/zinc/85/08/12/402850812.db2.gz NAIZOXFVAOZBTQ-UHFFFAOYSA-N 1 2 318.384 2.152 50 30 DEEALO C[N@@H+]1CCc2c(C#N)c(NCc3ccccc3)n3cnnc3c2C1 ZINC000013691259 277186944 /nfs/dbraw/zinc/18/69/44/277186944.db2.gz TVGAGSLOXWXYSD-UHFFFAOYSA-N 1 2 318.384 2.201 50 30 DEEALO C[N@H+]1CCc2c(C#N)c(NCc3ccccc3)n3cnnc3c2C1 ZINC000013691259 277186945 /nfs/dbraw/zinc/18/69/45/277186945.db2.gz TVGAGSLOXWXYSD-UHFFFAOYSA-N 1 2 318.384 2.201 50 30 DEEALO C[C@@H](C[NH+]=C([O-])N1CCC(c2c[nH+]c[nH]2)CC1)Cn1cccn1 ZINC000328588675 563929648 /nfs/dbraw/zinc/92/96/48/563929648.db2.gz VBZITHLBUWBLJE-ZDUSSCGKSA-N 1 2 316.409 2.036 50 30 DEEALO COC(=O)C[C@H]1CSCC[N@@H+]1Cc1ccc(F)cc1C#N ZINC000095417557 185359353 /nfs/dbraw/zinc/35/93/53/185359353.db2.gz AIHMNVCHPQHNBE-AWEZNQCLSA-N 1 2 308.378 2.178 50 30 DEEALO COC(=O)C[C@H]1CSCC[N@H+]1Cc1ccc(F)cc1C#N ZINC000095417557 185359354 /nfs/dbraw/zinc/35/93/54/185359354.db2.gz AIHMNVCHPQHNBE-AWEZNQCLSA-N 1 2 308.378 2.178 50 30 DEEALO COC(=O)[C@@H](c1cccc(C#N)c1)[N@@H+]1CC[C@H](CSC)C1 ZINC000083207543 539388075 /nfs/dbraw/zinc/38/80/75/539388075.db2.gz QYVCJTWLVULNCC-DZGCQCFKSA-N 1 2 304.415 2.457 50 30 DEEALO COC(=O)[C@@H](c1cccc(C#N)c1)[N@H+]1CC[C@H](CSC)C1 ZINC000083207543 539388080 /nfs/dbraw/zinc/38/80/80/539388080.db2.gz QYVCJTWLVULNCC-DZGCQCFKSA-N 1 2 304.415 2.457 50 30 DEEALO C=CC[C@@]1(Cl)C(=O)C(Cl)=C(n2cc[nH+]c2)C1(OC)OC ZINC000003984357 401725414 /nfs/dbraw/zinc/72/54/14/401725414.db2.gz ZUVYSAOBMMEBIS-GFCCVEGCSA-N 1 2 317.172 2.416 50 30 biogenic DEEALO CCCN1CNC(Nc2nc(C)c3cc(C)cc(C)c3n2)=[NH+]C1 ZINC000009111490 401759504 /nfs/dbraw/zinc/75/95/04/401759504.db2.gz QWBSGTGVBQHJJH-UHFFFAOYSA-N 1 2 312.421 2.362 50 30 DEEALO CCC[N@H+](Cc1cc(C#N)ccc1F)[C@@H]1CCS(=O)(=O)C1 ZINC000026661431 401841760 /nfs/dbraw/zinc/84/17/60/401841760.db2.gz NNWSAFDXTVBQPZ-CQSZACIVSA-N 1 2 310.394 2.096 50 30 DEEALO CCC[N@@H+](Cc1cc(C#N)ccc1F)[C@@H]1CCS(=O)(=O)C1 ZINC000026661431 401841764 /nfs/dbraw/zinc/84/17/64/401841764.db2.gz NNWSAFDXTVBQPZ-CQSZACIVSA-N 1 2 310.394 2.096 50 30 DEEALO C=CC[N@@H+]1CCc2c(c(C(=O)N(C)C)nn2Cc2ccccc2)C1 ZINC000014747358 401813453 /nfs/dbraw/zinc/81/34/53/401813453.db2.gz SBRHSHQIALVKOJ-UHFFFAOYSA-N 1 2 324.428 2.177 50 30 DEEALO C=CC[N@H+]1CCc2c(c(C(=O)N(C)C)nn2Cc2ccccc2)C1 ZINC000014747358 401813457 /nfs/dbraw/zinc/81/34/57/401813457.db2.gz SBRHSHQIALVKOJ-UHFFFAOYSA-N 1 2 324.428 2.177 50 30 DEEALO CC1CCN(C(=O)CO[NH+]=C(N)Cc2ccccc2Cl)CC1 ZINC000048325828 401998631 /nfs/dbraw/zinc/99/86/31/401998631.db2.gz UEGSQKFNPWASOX-UHFFFAOYSA-N 1 2 323.824 2.430 50 30 DEEALO CN(C)/C=[NH+]/c1c(C#N)nnn1-c1cccc(C(F)(F)F)c1 ZINC000100903466 402142804 /nfs/dbraw/zinc/14/28/04/402142804.db2.gz GCCPIZYUGAWQBN-QGMBQPNBSA-N 1 2 308.267 2.379 50 30 DEEALO C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000069895687 402249805 /nfs/dbraw/zinc/24/98/05/402249805.db2.gz ITRWACUUEKJHSK-ZBFHGGJFSA-N 1 2 324.384 2.386 50 30 DEEALO COc1ccc(-c2cc(-c3[nH+]c[nH]c3C)c(C#N)c(N)n2)cn1 ZINC000071575226 402275745 /nfs/dbraw/zinc/27/57/45/402275745.db2.gz QBZAMYPBFMRXGC-UHFFFAOYSA-N 1 2 306.329 2.305 50 30 DEEALO N#Cc1ccccc1-c1ccc(C[NH+]2CC(N3CCOCC3)C2)o1 ZINC000215766249 402284435 /nfs/dbraw/zinc/28/44/35/402284435.db2.gz SZOYOCCEWCKYEY-UHFFFAOYSA-N 1 2 323.396 2.335 50 30 DEEALO COc1ccc(S(=O)(=O)NCC/[NH+]=C/c2ccccc2)cc1 ZINC000102547873 424847797 /nfs/dbraw/zinc/84/77/97/424847797.db2.gz OFFDTQHQWOBLBP-GHRIWEEISA-N 1 2 318.398 2.093 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2cccc(Cl)c2)CC1 ZINC000020311796 518862944 /nfs/dbraw/zinc/86/29/44/518862944.db2.gz LQEMWELMZYYXIJ-CYBMUJFWSA-N 1 2 308.809 2.438 50 30 DEEALO C[NH+](C)CC(=O)Nc1ccc(C(=O)/C=C\c2ccccn2)cc1 ZINC000004531803 524044967 /nfs/dbraw/zinc/04/49/67/524044967.db2.gz CAUGNTZMIDCWNY-KHPPLWFESA-N 1 2 309.369 2.478 50 30 DEEALO C[N@H+](CC(=O)Nc1ccc(C#N)cc1)Cc1ccc2c(c1)OCO2 ZINC000007639826 401742529 /nfs/dbraw/zinc/74/25/29/401742529.db2.gz DUGBPSOOTUMZMN-UHFFFAOYSA-N 1 2 323.352 2.357 50 30 DEEALO C[N@@H+](CC(=O)Nc1ccc(C#N)cc1)Cc1ccc2c(c1)OCO2 ZINC000007639826 401742533 /nfs/dbraw/zinc/74/25/33/401742533.db2.gz DUGBPSOOTUMZMN-UHFFFAOYSA-N 1 2 323.352 2.357 50 30 DEEALO C#CC[N@H+]1CCCC[C@H]1C(=O)N[C@H](C)c1nc2ccccc2[nH]1 ZINC000075137914 401751781 /nfs/dbraw/zinc/75/17/81/401751781.db2.gz NTWSFAWVUQTUQA-CJNGLKHVSA-N 1 2 310.401 2.228 50 30 DEEALO C#CC[N@@H+]1CCCC[C@H]1C(=O)N[C@H](C)c1nc2ccccc2[nH]1 ZINC000075137914 401751783 /nfs/dbraw/zinc/75/17/83/401751783.db2.gz NTWSFAWVUQTUQA-CJNGLKHVSA-N 1 2 310.401 2.228 50 30 DEEALO C#C[C@H](NC(=O)NCc1ccc(Cn2cc[nH+]c2)cc1)C(C)C ZINC000252482539 402654676 /nfs/dbraw/zinc/65/46/76/402654676.db2.gz DITPSQGQHWUIMS-KRWDZBQOSA-N 1 2 310.401 2.388 50 30 DEEALO N#CCC[C@H](C#N)C[N@H+]1CCCN(c2cncc(F)c2)CC1 ZINC000253416701 225250101 /nfs/dbraw/zinc/25/01/01/225250101.db2.gz AIYCKDUGLGBWAF-CQSZACIVSA-N 1 2 301.369 2.176 50 30 DEEALO N#CCC[C@H](C#N)C[N@@H+]1CCCN(c2cncc(F)c2)CC1 ZINC000253416701 225250107 /nfs/dbraw/zinc/25/01/07/225250107.db2.gz AIYCKDUGLGBWAF-CQSZACIVSA-N 1 2 301.369 2.176 50 30 DEEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2ccc(C)cc2C)CC1 ZINC000020357048 518861632 /nfs/dbraw/zinc/86/16/32/518861632.db2.gz ZPFREQGGWCFSQD-MRXNPFEDSA-N 1 2 302.418 2.401 50 30 DEEALO NC(Cc1ccccc1)=[NH+]OCC(=O)N1CCCCCCC1 ZINC000079862277 683975569 /nfs/dbraw/zinc/97/55/69/683975569.db2.gz ODSKJJKZNLPNQA-UHFFFAOYSA-N 1 2 303.406 2.311 50 30 DEEALO N#Cc1cccc(NC(=O)NCc2cccnc2-n2cc[nH+]c2)c1 ZINC000040540088 183097074 /nfs/dbraw/zinc/09/70/74/183097074.db2.gz MSRHAXHISFESOK-UHFFFAOYSA-N 1 2 318.340 2.461 50 30 DEEALO C=CC[C@]1(Cl)C(=O)C(Cl)=C(n2cc[nH+]c2)C1(OC)OC ZINC000003984358 401725634 /nfs/dbraw/zinc/72/56/34/401725634.db2.gz ZUVYSAOBMMEBIS-LBPRGKRZSA-N 1 2 317.172 2.416 50 30 biogenic DEEALO CN(C)c1ccc(C=[NH+]NC(=S)NCc2ccco2)cc1 ZINC000013111761 401796717 /nfs/dbraw/zinc/79/67/17/401796717.db2.gz SEUJBLRENXKWQS-UHFFFAOYSA-N 1 2 302.403 2.344 50 30 DEEALO C[C@@H](C(=O)N1CCCN(c2ccccc2C#N)CC1)n1cc[nH+]c1 ZINC000053211996 402053120 /nfs/dbraw/zinc/05/31/20/402053120.db2.gz PANMHLFQEWFTRZ-HNNXBMFYSA-N 1 2 323.400 2.055 50 30 DEEALO C=C(Br)C[NH2+][C@@H](CS(C)(=O)=O)c1ccccc1 ZINC000096492372 402095923 /nfs/dbraw/zinc/09/59/23/402095923.db2.gz HFEIRWFCQNUZIS-LBPRGKRZSA-N 1 2 318.236 2.271 50 30 DEEALO Cc1cc(C[NH+]2CCN(c3ccc(C#N)cc3F)CC2)on1 ZINC000063508346 402112942 /nfs/dbraw/zinc/11/29/42/402112942.db2.gz YXUZWXJPYDABSA-UHFFFAOYSA-N 1 2 300.337 2.316 50 30 DEEALO C=CCNC(=O)N1CC[NH+]([C@H](C)c2ccccc2OC)CC1 ZINC000069698926 402239262 /nfs/dbraw/zinc/23/92/62/402239262.db2.gz SMBYKSAHYHTQHN-CQSZACIVSA-N 1 2 303.406 2.269 50 30 DEEALO N#CC1(NC(=O)C[N@H+]2CCC[C@@H](C(F)(F)F)C2)CCCC1 ZINC000023992418 526433236 /nfs/dbraw/zinc/43/32/36/526433236.db2.gz JPTSAIVIDDDHOY-LLVKDONJSA-N 1 2 303.328 2.213 50 30 DEEALO N#CC1(NC(=O)C[N@@H+]2CCC[C@@H](C(F)(F)F)C2)CCCC1 ZINC000023992418 526433242 /nfs/dbraw/zinc/43/32/42/526433242.db2.gz JPTSAIVIDDDHOY-LLVKDONJSA-N 1 2 303.328 2.213 50 30 DEEALO C#CCCC1(CCC(=O)N[C@H]2CCN(c3cccc[nH+]3)C2)N=N1 ZINC000952880822 792794508 /nfs/dbraw/zinc/79/45/08/792794508.db2.gz ISYYQKRFXZEAFX-AWEZNQCLSA-N 1 2 311.389 2.132 50 30 DEEALO CC#CCNC(=O)C1CCN(c2ccc3cccc(O)c3[nH+]2)CC1 ZINC000155907861 186122535 /nfs/dbraw/zinc/12/25/35/186122535.db2.gz CNQLETPZPRURGW-UHFFFAOYSA-N 1 2 323.396 2.296 50 30 DEEALO CCc1cc(N2CC[NH+](Cc3cc(C#N)n(CC)c3)CC2)ncn1 ZINC000584898114 357329637 /nfs/dbraw/zinc/32/96/37/357329637.db2.gz YYHMTIAHMDBAQW-UHFFFAOYSA-N 1 2 324.432 2.054 50 30 DEEALO CN1c2ccsc2C(=O)C(=CNc2cc[nH+]cc2)S1(=O)=O ZINC000004695255 283267282 /nfs/dbraw/zinc/26/72/82/283267282.db2.gz MEPLJRANKJYFHI-DHZHZOJOSA-N 1 2 321.383 2.059 50 30 DEEALO CC(C)[C@H](CNc1ncc(C#N)cc1Cl)[NH+]1CCOCC1 ZINC000058296516 184102661 /nfs/dbraw/zinc/10/26/61/184102661.db2.gz LYNQOHZMYNXIEQ-AWEZNQCLSA-N 1 2 308.813 2.375 50 30 DEEALO C[C@@H]1C[C@H]1c1ccc(C[N@H+](CC(=O)NCCC#N)C2CC2)o1 ZINC000030152640 401861157 /nfs/dbraw/zinc/86/11/57/401861157.db2.gz ZIOMQKATQSWKIT-IUODEOHRSA-N 1 2 301.390 2.397 50 30 DEEALO C[C@@H]1C[C@H]1c1ccc(C[N@@H+](CC(=O)NCCC#N)C2CC2)o1 ZINC000030152640 401861158 /nfs/dbraw/zinc/86/11/58/401861158.db2.gz ZIOMQKATQSWKIT-IUODEOHRSA-N 1 2 301.390 2.397 50 30 DEEALO C=CC1CC[NH+](CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000096501877 402097504 /nfs/dbraw/zinc/09/75/04/402097504.db2.gz YPQZUSBUMBKFKK-UHFFFAOYSA-N 1 2 324.402 2.267 50 30 DEEALO Cc1cc(C)n(C[C@H]2C[N@H+](Cc3cccc(C#N)c3)CCO2)n1 ZINC000069349789 402219538 /nfs/dbraw/zinc/21/95/38/402219538.db2.gz MBSQWJKIZHGJEE-GOSISDBHSA-N 1 2 310.401 2.273 50 30 DEEALO Cc1cc(C)n(C[C@H]2C[N@@H+](Cc3cccc(C#N)c3)CCO2)n1 ZINC000069349789 402219541 /nfs/dbraw/zinc/21/95/41/402219541.db2.gz MBSQWJKIZHGJEE-GOSISDBHSA-N 1 2 310.401 2.273 50 30 DEEALO C#CC[N@H+](CC(=O)NC1(C#N)CCCC1)Cc1ccc(F)cc1 ZINC000058289253 518255233 /nfs/dbraw/zinc/25/52/33/518255233.db2.gz JWNLWRGEESESLC-UHFFFAOYSA-N 1 2 313.376 2.213 50 30 DEEALO C#CC[N@@H+](CC(=O)NC1(C#N)CCCC1)Cc1ccc(F)cc1 ZINC000058289253 518255241 /nfs/dbraw/zinc/25/52/41/518255241.db2.gz JWNLWRGEESESLC-UHFFFAOYSA-N 1 2 313.376 2.213 50 30 DEEALO Cc1ccc(CC(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004985644 524277864 /nfs/dbraw/zinc/27/78/64/524277864.db2.gz YNEDEIYSJQSRQH-UHFFFAOYSA-N 1 2 313.313 2.309 50 30 DEEALO CSC[C@H](C)[N@H+](C)CCS(=O)(=O)c1cccc(C#N)c1 ZINC000095436517 185365203 /nfs/dbraw/zinc/36/52/03/185365203.db2.gz OXVLTPTXBAHGEA-LBPRGKRZSA-N 1 2 312.460 2.015 50 30 DEEALO CSC[C@H](C)[N@@H+](C)CCS(=O)(=O)c1cccc(C#N)c1 ZINC000095436517 185365204 /nfs/dbraw/zinc/36/52/04/185365204.db2.gz OXVLTPTXBAHGEA-LBPRGKRZSA-N 1 2 312.460 2.015 50 30 DEEALO COc1ccccc1/C=C/c1nc(C#N)c(N2CC[NH+](C)CC2)o1 ZINC000004858139 181164448 /nfs/dbraw/zinc/16/44/48/181164448.db2.gz ZLHHRWCGYCMDGF-BQYQJAHWSA-N 1 2 324.384 2.477 50 30 DEEALO C=CCNC(=O)c1ccc(NCc2[nH+]ccn2CC(C)C)nc1 ZINC000089856769 401968461 /nfs/dbraw/zinc/96/84/61/401968461.db2.gz FNPGLHBAJMOPCH-UHFFFAOYSA-N 1 2 313.405 2.462 50 30 DEEALO N#Cc1ccc(NC[C@@H](c2ccccc2)[NH+]2CCOCC2)nc1 ZINC000044724891 401947701 /nfs/dbraw/zinc/94/77/01/401947701.db2.gz BUYLZUZRAGTDCE-KRWDZBQOSA-N 1 2 308.385 2.439 50 30 DEEALO C=C(C)COc1c(C[N@@H+]2CCC[C@@H]2C(N)=O)cccc1OC ZINC000055244152 402078567 /nfs/dbraw/zinc/07/85/67/402078567.db2.gz XVKSBCFCSKMOBF-CQSZACIVSA-N 1 2 304.390 2.100 50 30 DEEALO C=C(C)COc1c(C[N@H+]2CCC[C@@H]2C(N)=O)cccc1OC ZINC000055244152 402078568 /nfs/dbraw/zinc/07/85/68/402078568.db2.gz XVKSBCFCSKMOBF-CQSZACIVSA-N 1 2 304.390 2.100 50 30 DEEALO COCc1ccc(CNc2[nH+]cnc3c2cnn3CCC#N)cc1 ZINC000097200000 402116280 /nfs/dbraw/zinc/11/62/80/402116280.db2.gz PRUJICOYTGKKMC-UHFFFAOYSA-N 1 2 322.372 2.498 50 30 DEEALO Cc1cc(C#N)ccc1C(=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000160619507 402354371 /nfs/dbraw/zinc/35/43/71/402354371.db2.gz DBTDWQMTLIJXFQ-UHFFFAOYSA-N 1 2 320.396 2.220 50 30 DEEALO CCN1C(=O)CSC1=[NH+]c1ccc(N2CCOCC2)cc1 ZINC000254594518 402671206 /nfs/dbraw/zinc/67/12/06/402671206.db2.gz SLYHBUCOBHVAGO-UHFFFAOYSA-N 1 2 305.403 2.106 50 30 DEEALO C=CCNC(=O)[C@H](C)[N@@H+]1CCCN(Cc2ccc(C)cc2)CC1 ZINC000032892862 518923079 /nfs/dbraw/zinc/92/30/79/518923079.db2.gz BLVQYMHNEMTTAU-KRWDZBQOSA-N 1 2 315.461 2.193 50 30 DEEALO C=CCNC(=O)[C@H](C)[N@H+]1CCCN(Cc2ccc(C)cc2)CC1 ZINC000032892862 518923084 /nfs/dbraw/zinc/92/30/84/518923084.db2.gz BLVQYMHNEMTTAU-KRWDZBQOSA-N 1 2 315.461 2.193 50 30 DEEALO