smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1/C=C/C(=O)c1ccccc1O ZINC000004288951 188101408 /nfs/dbraw/zinc/10/14/08/188101408.db2.gz ARUMOQJPOFYOBO-ZHACJKMWSA-N 0 1 238.286 3.597 20 30 BHEDMN Cc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1 ZINC000005212434 178368937 /nfs/dbraw/zinc/36/89/37/178368937.db2.gz MUGOFUACMPDNFK-CSKARUKUSA-N 0 1 238.286 3.597 20 30 BHEDMN C=C(C)CSc1nc2ccc(Cl)cc2[nH]1 ZINC000005817041 351068662 /nfs/dbraw/zinc/06/86/62/351068662.db2.gz YXZOAPFDVAJFNW-UHFFFAOYSA-N 0 1 238.743 3.885 20 30 BHEDMN C=C(C)CSc1nc2ccc(C)cc2[nH]1 ZINC000005818407 360498897 /nfs/dbraw/zinc/49/88/97/360498897.db2.gz RJXNBPORTQMARU-UHFFFAOYSA-N 0 1 218.325 3.540 20 30 BHEDMN C=CCN[C@H](C)c1cc(Cl)ccc1Cl ZINC000019875860 259391887 /nfs/dbraw/zinc/39/18/87/259391887.db2.gz JTTBXHWQPOMSDO-MRVPVSSYSA-N 0 1 230.138 3.830 20 30 BHEDMN C=CCN[C@@H](C)c1cc(Cl)ccc1Cl ZINC000019875861 541371593 /nfs/dbraw/zinc/37/15/93/541371593.db2.gz JTTBXHWQPOMSDO-QMMMGPOBSA-N 0 1 230.138 3.830 20 30 BHEDMN C=CCN[C@H](C)c1ccc(Cl)cc1Cl ZINC000019875862 386785503 /nfs/dbraw/zinc/78/55/03/386785503.db2.gz LGTPOKPBCFORJQ-MRVPVSSYSA-N 0 1 230.138 3.830 20 30 BHEDMN C=CCN[C@@H](C)c1ccc(Cl)cc1Cl ZINC000019875863 386785427 /nfs/dbraw/zinc/78/54/27/386785427.db2.gz LGTPOKPBCFORJQ-QMMMGPOBSA-N 0 1 230.138 3.830 20 30 BHEDMN N#CCCN[C@H](c1ccccc1)C1CCCCC1 ZINC000020200170 633810844 /nfs/dbraw/zinc/81/08/44/633810844.db2.gz VLSAFSKUDZRSGX-MRXNPFEDSA-N 0 1 242.366 3.811 20 30 BHEDMN N#CCCN[C@@H](c1ccccc1)C1CCCCC1 ZINC000020200172 633809870 /nfs/dbraw/zinc/80/98/70/633809870.db2.gz VLSAFSKUDZRSGX-INIZCTEOSA-N 0 1 242.366 3.811 20 30 BHEDMN Cc1ccc(/C=C\C(=O)c2ccccc2O)cc1 ZINC000032263890 178358257 /nfs/dbraw/zinc/35/82/57/178358257.db2.gz OOEWKJHFFYCQBM-KHPPLWFESA-N 0 1 238.286 3.597 20 30 BHEDMN Cc1ccc(C(=O)/C=C\c2ccccc2)c(O)c1 ZINC000033374156 178369861 /nfs/dbraw/zinc/36/98/61/178369861.db2.gz MUGOFUACMPDNFK-NTMALXAHSA-N 0 1 238.286 3.597 20 30 BHEDMN C=CCN[C@@H](C)c1cc(F)c(Cl)cc1Cl ZINC000035045292 384393679 /nfs/dbraw/zinc/39/36/79/384393679.db2.gz FWOSRRUKBZMKLJ-ZETCQYMHSA-N 0 1 248.128 3.969 20 30 BHEDMN C=CCN[C@H](C)c1cc(F)c(Cl)cc1Cl ZINC000035045294 384393525 /nfs/dbraw/zinc/39/35/25/384393525.db2.gz FWOSRRUKBZMKLJ-SSDOTTSWSA-N 0 1 248.128 3.969 20 30 BHEDMN C[C@H](N[C@@H](C)c1ccc(C#N)cc1)c1ccco1 ZINC000035739027 387806971 /nfs/dbraw/zinc/80/69/71/387806971.db2.gz VVANBVZTMUTVGG-RYUDHWBXSA-N 0 1 240.306 3.563 20 30 BHEDMN C[C@@H](N[C@@H](C)c1ccco1)c1ccc(C#N)cc1 ZINC000035739028 358789561 /nfs/dbraw/zinc/78/95/61/358789561.db2.gz VVANBVZTMUTVGG-NEPJUHHUSA-N 0 1 240.306 3.563 20 30 BHEDMN C[C@@H](N[C@@H](C)c1ccc(C#N)cc1)c1ccco1 ZINC000035739029 358789475 /nfs/dbraw/zinc/78/94/75/358789475.db2.gz VVANBVZTMUTVGG-NWDGAFQWSA-N 0 1 240.306 3.563 20 30 BHEDMN C[C@@H](N[C@H](C)c1ccc(C#N)cc1)c1ccco1 ZINC000035739030 358789469 /nfs/dbraw/zinc/78/94/69/358789469.db2.gz VVANBVZTMUTVGG-VXGBXAGGSA-N 0 1 240.306 3.563 20 30 BHEDMN CC(C)(C)C[C@H](NCCC#N)c1ccccc1 ZINC000037240394 383961174 /nfs/dbraw/zinc/96/11/74/383961174.db2.gz IAGAXWIKUHEWTL-AWEZNQCLSA-N 0 1 230.355 3.667 20 30 BHEDMN CC(C)(C)C[C@@H](NCCC#N)c1ccccc1 ZINC000037240396 383961914 /nfs/dbraw/zinc/96/19/14/383961914.db2.gz IAGAXWIKUHEWTL-CQSZACIVSA-N 0 1 230.355 3.667 20 30 BHEDMN C[C@H](N[C@@H](C)c1cccc(C#N)c1)c1ccco1 ZINC000037260559 388245655 /nfs/dbraw/zinc/24/56/55/388245655.db2.gz VXXMIHNHEYEXMQ-RYUDHWBXSA-N 0 1 240.306 3.563 20 30 BHEDMN C[C@@H](N[C@@H](C)c1ccco1)c1cccc(C#N)c1 ZINC000037260561 361795319 /nfs/dbraw/zinc/79/53/19/361795319.db2.gz VXXMIHNHEYEXMQ-NEPJUHHUSA-N 0 1 240.306 3.563 20 30 BHEDMN C[C@@H](N[C@@H](C)c1cccc(C#N)c1)c1ccco1 ZINC000037260563 361795225 /nfs/dbraw/zinc/79/52/25/361795225.db2.gz VXXMIHNHEYEXMQ-NWDGAFQWSA-N 0 1 240.306 3.563 20 30 BHEDMN C[C@@H](N[C@H](C)c1cccc(C#N)c1)c1ccco1 ZINC000037260565 361795434 /nfs/dbraw/zinc/79/54/34/361795434.db2.gz VXXMIHNHEYEXMQ-VXGBXAGGSA-N 0 1 240.306 3.563 20 30 BHEDMN C=C(Cl)CNCc1cccc(C(F)(F)F)c1 ZINC000037488847 712651088 /nfs/dbraw/zinc/65/10/88/712651088.db2.gz LBFKZEYZALCTSI-UHFFFAOYSA-N 0 1 249.663 3.548 20 30 BHEDMN C=C(Cl)CN[C@@H](C)c1cccc(Cl)c1 ZINC000037978956 712794110 /nfs/dbraw/zinc/79/41/10/712794110.db2.gz CFJPHVCOBVSVGB-VIFPVBQESA-N 0 1 230.138 3.743 20 30 BHEDMN C=C(Cl)CN[C@H](C)c1cccc(Cl)c1 ZINC000037978957 712794135 /nfs/dbraw/zinc/79/41/35/712794135.db2.gz CFJPHVCOBVSVGB-SECBINFHSA-N 0 1 230.138 3.743 20 30 BHEDMN C=C(Cl)CN[C@H](C)c1ccc(CC)cc1 ZINC000037978958 712794237 /nfs/dbraw/zinc/79/42/37/712794237.db2.gz MTDCFBHXXWMYHP-LLVKDONJSA-N 0 1 223.747 3.652 20 30 BHEDMN C=C(Cl)CN[C@@H](C)c1ccc(CC)cc1 ZINC000037978959 712794329 /nfs/dbraw/zinc/79/43/29/712794329.db2.gz MTDCFBHXXWMYHP-NSHDSACASA-N 0 1 223.747 3.652 20 30 BHEDMN C=C(Cl)CN[C@@H](C)c1ccc(Cl)cc1 ZINC000042224775 637087980 /nfs/dbraw/zinc/08/79/80/637087980.db2.gz NMDHOPUOVZNDRW-VIFPVBQESA-N 0 1 230.138 3.743 20 30 BHEDMN C=C(Cl)CN[C@H](C)c1ccc(Cl)cc1 ZINC000042224777 637086326 /nfs/dbraw/zinc/08/63/26/637086326.db2.gz NMDHOPUOVZNDRW-SECBINFHSA-N 0 1 230.138 3.743 20 30 BHEDMN C[C@H]1CCC[C@H]([N@@H+](C)Cc2ccccc2C#N)C1 ZINC000042240525 177134565 /nfs/dbraw/zinc/13/45/65/177134565.db2.gz QTWCCOHGJHPFOP-BBRMVZONSA-N 0 1 242.366 3.569 20 30 BHEDMN CCC(CC)C[N@@H+](CC)Cc1ccccc1C#N ZINC000042337955 342996831 /nfs/dbraw/zinc/99/68/31/342996831.db2.gz DYUYKSOJHNJBDF-UHFFFAOYSA-N 0 1 244.382 3.816 20 30 BHEDMN Cc1ccc(CN(CCC#N)CC(C)C)cc1C ZINC000043419735 638311092 /nfs/dbraw/zinc/31/10/92/638311092.db2.gz DRWNBVBNLNRCOD-UHFFFAOYSA-N 0 1 244.382 3.675 20 30 BHEDMN C=C(C)C[N@H+](C)Cc1ccccc1C(F)(F)F ZINC000043643940 343479608 /nfs/dbraw/zinc/47/96/08/343479608.db2.gz KJLVDGUOTBESMZ-UHFFFAOYSA-N 0 1 243.272 3.713 20 30 BHEDMN Cc1cccc(/C=C/C(=O)c2ccccc2O)c1 ZINC000044602964 179002792 /nfs/dbraw/zinc/00/27/92/179002792.db2.gz HDDWDDWMOLWPOL-MDZDMXLPSA-N 0 1 238.286 3.597 20 30 BHEDMN Cc1ccsc1/C=C/C(=O)c1ccccc1O ZINC000044603089 640441060 /nfs/dbraw/zinc/44/10/60/640441060.db2.gz LJLPUNPQNQMVKV-VOTSOKGWSA-N 0 1 244.315 3.658 20 30 BHEDMN C=CCN1CCC[C@@H]1c1ccc(Cl)cc1 ZINC000045007794 411143014 /nfs/dbraw/zinc/14/30/14/411143014.db2.gz XTLJTQDLMDJWQD-CYBMUJFWSA-N 0 1 221.731 3.663 20 30 BHEDMN C=CCN1CCC[C@H]1c1ccc(Cl)cc1 ZINC000045007796 411143059 /nfs/dbraw/zinc/14/30/59/411143059.db2.gz XTLJTQDLMDJWQD-ZDUSSCGKSA-N 0 1 221.731 3.663 20 30 BHEDMN C=C(Cl)CNCc1ccc(C(C)C)cc1 ZINC000045044830 631829311 /nfs/dbraw/zinc/82/93/11/631829311.db2.gz UWXYRCNPHOKMMM-UHFFFAOYSA-N 0 1 223.747 3.652 20 30 BHEDMN CC(C)C[N@@H+](Cc1cc(C#N)ccc1F)C(C)C ZINC000047833917 356265767 /nfs/dbraw/zinc/26/57/67/356265767.db2.gz KBNRYNRCLZOFEA-UHFFFAOYSA-N 0 1 248.345 3.564 20 30 BHEDMN C=C(C)CN(Cc1ccc([C@H]2C[C@H]2C)o1)C1CC1 ZINC000048043251 411172012 /nfs/dbraw/zinc/17/20/12/411172012.db2.gz KXZJKFBUIYZOQX-DOMZBBRYSA-N 0 1 245.366 3.944 20 30 BHEDMN C=C(C)CN(Cc1ccc([C@H]2C[C@@H]2C)o1)C1CC1 ZINC000048043253 411172517 /nfs/dbraw/zinc/17/25/17/411172517.db2.gz KXZJKFBUIYZOQX-WFASDCNBSA-N 0 1 245.366 3.944 20 30 BHEDMN C=C(C)CN(Cc1ccc([C@@H]2C[C@H]2C)o1)C1CC1 ZINC000048043255 411172388 /nfs/dbraw/zinc/17/23/88/411172388.db2.gz KXZJKFBUIYZOQX-IUODEOHRSA-N 0 1 245.366 3.944 20 30 BHEDMN C=C(C)CN(Cc1ccc([C@@H]2C[C@@H]2C)o1)C1CC1 ZINC000048043258 411172411 /nfs/dbraw/zinc/17/24/11/411172411.db2.gz KXZJKFBUIYZOQX-SWLSCSKDSA-N 0 1 245.366 3.944 20 30 BHEDMN C=CCN(Cc1ccc([C@H]2C[C@H]2C)o1)C1CC1 ZINC000048043330 343704310 /nfs/dbraw/zinc/70/43/10/343704310.db2.gz ZSMJSSCGAJYACW-RISCZKNCSA-N 0 1 231.339 3.553 20 30 BHEDMN C=CC[N@H+](Cc1ccc([C@H]2C[C@H]2C)o1)C1CC1 ZINC000048043330 343704308 /nfs/dbraw/zinc/70/43/08/343704308.db2.gz ZSMJSSCGAJYACW-RISCZKNCSA-N 0 1 231.339 3.553 20 30 BHEDMN C=CCN(Cc1ccc([C@H]2C[C@@H]2C)o1)C1CC1 ZINC000048043332 343704175 /nfs/dbraw/zinc/70/41/75/343704175.db2.gz ZSMJSSCGAJYACW-FZMZJTMJSA-N 0 1 231.339 3.553 20 30 BHEDMN C=CC[N@H+](Cc1ccc([C@H]2C[C@@H]2C)o1)C1CC1 ZINC000048043332 343704173 /nfs/dbraw/zinc/70/41/73/343704173.db2.gz ZSMJSSCGAJYACW-FZMZJTMJSA-N 0 1 231.339 3.553 20 30 BHEDMN C=CCN(Cc1ccc([C@@H]2C[C@H]2C)o1)C1CC1 ZINC000048043334 343704890 /nfs/dbraw/zinc/70/48/90/343704890.db2.gz ZSMJSSCGAJYACW-BXUZGUMPSA-N 0 1 231.339 3.553 20 30 BHEDMN C=CCN(Cc1ccc([C@@H]2C[C@@H]2C)o1)C1CC1 ZINC000048043336 343705118 /nfs/dbraw/zinc/70/51/18/343705118.db2.gz ZSMJSSCGAJYACW-SMDDNHRTSA-N 0 1 231.339 3.553 20 30 BHEDMN C=C(Cl)CN[C@H](C)c1cc(C)sc1C ZINC000049507123 188327159 /nfs/dbraw/zinc/32/71/59/188327159.db2.gz BDUNMCKLIQVQJS-SECBINFHSA-N 0 1 229.776 3.768 20 30 BHEDMN C=C(Cl)CN[C@@H](C)c1cc(C)sc1C ZINC000049507125 643078898 /nfs/dbraw/zinc/07/88/98/643078898.db2.gz BDUNMCKLIQVQJS-VIFPVBQESA-N 0 1 229.776 3.768 20 30 BHEDMN C=C(Cl)CN[C@@H](CC)c1cccs1 ZINC000049530583 631886243 /nfs/dbraw/zinc/88/62/43/631886243.db2.gz HMQZQUCUZSZWRN-VIFPVBQESA-N 0 1 215.749 3.541 20 30 BHEDMN C=C(Cl)CN[C@H](CC)c1cccs1 ZINC000049530584 631886317 /nfs/dbraw/zinc/88/63/17/631886317.db2.gz HMQZQUCUZSZWRN-SECBINFHSA-N 0 1 215.749 3.541 20 30 BHEDMN Cc1ccc(C)c(CN(CCC#N)CC(C)C)c1 ZINC000049800812 643442665 /nfs/dbraw/zinc/44/26/65/643442665.db2.gz UXBOUZDEZXJZFZ-UHFFFAOYSA-N 0 1 244.382 3.675 20 30 BHEDMN Cc1cc(C)cc(CN(CCC#N)CC(C)C)c1 ZINC000049800846 643444383 /nfs/dbraw/zinc/44/43/83/643444383.db2.gz IITXVVUDSQSZIP-UHFFFAOYSA-N 0 1 244.382 3.675 20 30 BHEDMN CCN(Cc1c(C)cc(C)cc1C)C[C@@H](C)C#N ZINC000049899154 384686325 /nfs/dbraw/zinc/68/63/25/384686325.db2.gz CKYNSUZDPPALEM-ZDUSSCGKSA-N 0 1 244.382 3.593 20 30 BHEDMN CCN(Cc1c(C)cc(C)cc1C)C[C@H](C)C#N ZINC000049899155 384685375 /nfs/dbraw/zinc/68/53/75/384685375.db2.gz CKYNSUZDPPALEM-CYBMUJFWSA-N 0 1 244.382 3.593 20 30 BHEDMN CCc1ccc(CN(CCC#N)CC(C)C)cc1 ZINC000049961523 387804070 /nfs/dbraw/zinc/80/40/70/387804070.db2.gz YDYJAUZOIILFMP-UHFFFAOYSA-N 0 1 244.382 3.621 20 30 BHEDMN C[N@@H+](CCCC#N)Cc1ccc2ccccc2c1 ZINC000049967903 350269389 /nfs/dbraw/zinc/26/93/89/350269389.db2.gz DDKPCUMGBORVER-UHFFFAOYSA-N 0 1 238.334 3.575 20 30 BHEDMN C=C(C)CN(Cc1ccco1)Cc1ccccc1 ZINC000049968021 352649437 /nfs/dbraw/zinc/64/94/37/352649437.db2.gz PSJSJVMZDZUYCF-UHFFFAOYSA-N 0 1 241.334 3.858 20 30 BHEDMN C=CCN(CC=C(C)C)Cc1cccs1 ZINC000050274356 350318277 /nfs/dbraw/zinc/31/82/77/350318277.db2.gz ULGDLERIJCWRBV-UHFFFAOYSA-N 0 1 221.369 3.702 20 30 BHEDMN N#CCCCN1CCC[C@H]1c1ccc(Cl)cc1 ZINC000051423092 358752472 /nfs/dbraw/zinc/75/24/72/358752472.db2.gz ZAWLNBDLOGDNMF-AWEZNQCLSA-N 0 1 248.757 3.781 20 30 BHEDMN N#CCCCN1CCC[C@@H]1c1ccc(Cl)cc1 ZINC000051423093 358752730 /nfs/dbraw/zinc/75/27/30/358752730.db2.gz ZAWLNBDLOGDNMF-CQSZACIVSA-N 0 1 248.757 3.781 20 30 BHEDMN CC#CCN[C@@H](C)c1ccc(Cl)cc1Cl ZINC000051662952 322851095 /nfs/dbraw/zinc/85/10/95/322851095.db2.gz KUWQEOMMJCZSBN-VIFPVBQESA-N 0 1 242.149 3.667 20 30 BHEDMN CC#CCN[C@H](C)c1ccc(Cl)cc1Cl ZINC000051662953 322851249 /nfs/dbraw/zinc/85/12/49/322851249.db2.gz KUWQEOMMJCZSBN-SECBINFHSA-N 0 1 242.149 3.667 20 30 BHEDMN CC[C@@H](CC#N)NCc1cccc2ccccc21 ZINC000052061607 535726670 /nfs/dbraw/zinc/72/66/70/535726670.db2.gz VXIJRUPZZSOJBE-HNNXBMFYSA-N 0 1 238.334 3.622 20 30 BHEDMN CC[C@H](CC#N)NCc1cccc2ccccc21 ZINC000052061609 536057070 /nfs/dbraw/zinc/05/70/70/536057070.db2.gz VXIJRUPZZSOJBE-OAHLLOKOSA-N 0 1 238.334 3.622 20 30 BHEDMN C=CCN(C)Cc1cc(Cl)cc(Cl)c1 ZINC000052070686 350905741 /nfs/dbraw/zinc/90/57/41/350905741.db2.gz ZRENJPPZBQIOCA-UHFFFAOYSA-N 0 1 230.138 3.611 20 30 BHEDMN C=C(C)CN(C)[C@@H](C)c1cc(F)ccc1F ZINC000052074969 350906456 /nfs/dbraw/zinc/90/64/56/350906456.db2.gz NTMCNUPRJBMFNP-JTQLQIEISA-N 0 1 225.282 3.534 20 30 BHEDMN C=C(C)CN(C)[C@H](C)c1cc(F)ccc1F ZINC000052074970 350906696 /nfs/dbraw/zinc/90/66/96/350906696.db2.gz NTMCNUPRJBMFNP-SNVBAGLBSA-N 0 1 225.282 3.534 20 30 BHEDMN C=CCN1CCC[C@@H]1c1cccc(Cl)c1 ZINC000052077647 350933506 /nfs/dbraw/zinc/93/35/06/350933506.db2.gz OXAGWHGXJISDPO-CYBMUJFWSA-N 0 1 221.731 3.663 20 30 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241.309 3.691 20 30 BHEDMN C=CCCC[C@H](C)N(C)Cc1csc(C)n1 ZINC000091509722 345596437 /nfs/dbraw/zinc/59/64/37/345596437.db2.gz JRCCUUKOWIEFFJ-NSHDSACASA-N 0 1 238.400 3.628 20 30 BHEDMN C=CCCC[C@@H](C)N(C)Cc1csc(C)n1 ZINC000091509724 345596482 /nfs/dbraw/zinc/59/64/82/345596482.db2.gz JRCCUUKOWIEFFJ-LLVKDONJSA-N 0 1 238.400 3.628 20 30 BHEDMN C[N@@H+](Cc1ccc(C#N)o1)C1CCC(C)(C)CC1 ZINC000093508345 371176460 /nfs/dbraw/zinc/17/64/60/371176460.db2.gz XRXYWMGVARODMV-UHFFFAOYSA-N 0 1 246.354 3.552 20 30 BHEDMN CCC[C@]1(C)CCC[N@@H+](Cc2ccc(C#N)o2)C1 ZINC000093509057 371176217 /nfs/dbraw/zinc/17/62/17/371176217.db2.gz JUTXJKMRRGRUOW-OAHLLOKOSA-N 0 1 246.354 3.553 20 30 BHEDMN CCC[C@@]1(C)CCC[N@@H+](Cc2ccc(C#N)o2)C1 ZINC000093509058 371175306 /nfs/dbraw/zinc/17/53/06/371175306.db2.gz JUTXJKMRRGRUOW-HNNXBMFYSA-N 0 1 246.354 3.553 20 30 BHEDMN C=CCCCN(C)Cc1cc(F)c(F)cc1F ZINC000093533678 388841975 /nfs/dbraw/zinc/84/19/75/388841975.db2.gz HEBXJBDCEPIJGN-UHFFFAOYSA-N 0 1 243.272 3.502 20 30 BHEDMN C[C@H](N[C@@H](C)c1ccc(C#N)cc1)c1ccoc1 ZINC000094868164 325790783 /nfs/dbraw/zinc/79/07/83/325790783.db2.gz RIFUFALGCHKJJB-RYUDHWBXSA-N 0 1 240.306 3.563 20 30 BHEDMN C[C@@H](N[C@@H](C)c1ccoc1)c1ccc(C#N)cc1 ZINC000094868165 388628390 /nfs/dbraw/zinc/62/83/90/388628390.db2.gz RIFUFALGCHKJJB-NEPJUHHUSA-N 0 1 240.306 3.563 20 30 BHEDMN C[C@@H](N[C@@H](C)c1ccc(C#N)cc1)c1ccoc1 ZINC000094868166 325790816 /nfs/dbraw/zinc/79/08/16/325790816.db2.gz RIFUFALGCHKJJB-NWDGAFQWSA-N 0 1 240.306 3.563 20 30 BHEDMN C[C@@H](N[C@H](C)c1ccc(C#N)cc1)c1ccoc1 ZINC000094868167 325791063 /nfs/dbraw/zinc/79/10/63/325791063.db2.gz RIFUFALGCHKJJB-VXGBXAGGSA-N 0 1 240.306 3.563 20 30 BHEDMN Cc1cccc(C)c1CN(CCC#N)CC(C)C ZINC000096832899 344382422 /nfs/dbraw/zinc/38/24/22/344382422.db2.gz UVUAARJGWPTIQR-UHFFFAOYSA-N 0 1 244.382 3.675 20 30 BHEDMN Cc1cc(C)cc(-c2nc3ccc(C#N)cc3[nH]2)c1 ZINC000096874475 383976538 /nfs/dbraw/zinc/97/65/38/383976538.db2.gz RHEIGDOETMTZDT-UHFFFAOYSA-N 0 1 247.301 3.718 20 30 BHEDMN C=C(C)CN(CC)Cc1nc2ccccc2s1 ZINC000096954686 360357350 /nfs/dbraw/zinc/35/73/50/360357350.db2.gz PKMMXQFGGSSEPU-UHFFFAOYSA-N 0 1 246.379 3.694 20 30 BHEDMN CCCCCCCCCN(C)CCC#N ZINC000102926548 633007871 /nfs/dbraw/zinc/00/78/71/633007871.db2.gz JEAUQLABIYUVOF-UHFFFAOYSA-N 0 1 210.365 3.582 20 30 BHEDMN CCCCCCCCN(C)[C@@H](C)CC#N ZINC000102970710 585044188 /nfs/dbraw/zinc/04/41/88/585044188.db2.gz PEUPAXLCKNZESF-ZDUSSCGKSA-N 0 1 210.365 3.581 20 30 BHEDMN CCCCCCCCN(C)[C@H](C)CC#N ZINC000102970711 585044328 /nfs/dbraw/zinc/04/43/28/585044328.db2.gz PEUPAXLCKNZESF-CYBMUJFWSA-N 0 1 210.365 3.581 20 30 BHEDMN CCc1ccc(-c2nc3ccc(C#N)cc3[nH]2)cc1 ZINC000105668527 487576133 /nfs/dbraw/zinc/57/61/33/487576133.db2.gz JOSMROGOASFSEP-UHFFFAOYSA-N 0 1 247.301 3.664 20 30 BHEDMN CCCCCCCCCNCc1cc(C)on1 ZINC000105886531 588229030 /nfs/dbraw/zinc/22/90/30/588229030.db2.gz MEOBOPHMHZOLFV-UHFFFAOYSA-N 0 1 238.375 3.823 20 30 BHEDMN CCCCCCCCNCc1cscn1 ZINC000105932251 588231525 /nfs/dbraw/zinc/23/15/25/588231525.db2.gz PWWTZWYMWJCTRE-UHFFFAOYSA-N 0 1 226.389 3.593 20 30 BHEDMN CCCCCCC[C@@H](C)NCc1cc(C)on1 ZINC000105985080 588238683 /nfs/dbraw/zinc/23/86/83/588238683.db2.gz DWZFELGOTGKVAR-GFCCVEGCSA-N 0 1 238.375 3.822 20 30 BHEDMN CCCCCCC[C@H](C)NCc1cc(C)on1 ZINC000105985084 588238541 /nfs/dbraw/zinc/23/85/41/588238541.db2.gz DWZFELGOTGKVAR-LBPRGKRZSA-N 0 1 238.375 3.822 20 30 BHEDMN Cc1ccc(-c2nc3ccc(C#N)cc3[nH]2)cc1C ZINC000107793146 384784751 /nfs/dbraw/zinc/78/47/51/384784751.db2.gz ODXPGEPTEOOEFP-UHFFFAOYSA-N 0 1 247.301 3.718 20 30 BHEDMN Cc1ccccc1[C@@H](C(C)C)N(C)CCC#N ZINC000112357785 135026870 /nfs/dbraw/zinc/02/68/70/135026870.db2.gz ZMESYIQQQUWPSY-OAHLLOKOSA-N 0 1 230.355 3.538 20 30 BHEDMN Cc1ccccc1[C@H](C(C)C)N(C)CCC#N ZINC000112357786 135026904 /nfs/dbraw/zinc/02/69/04/135026904.db2.gz ZMESYIQQQUWPSY-HNNXBMFYSA-N 0 1 230.355 3.538 20 30 BHEDMN C=CCCCN(C)Cc1nc2ccccc2s1 ZINC000117871363 350219993 /nfs/dbraw/zinc/21/99/93/350219993.db2.gz ANWUYBPLOJLWLD-UHFFFAOYSA-N 0 1 246.379 3.694 20 30 BHEDMN C=CCCCN(Cc1ccco1)Cc1ccco1 ZINC000117871463 134221982 /nfs/dbraw/zinc/22/19/82/134221982.db2.gz LJDZZBXXEHJRPX-UHFFFAOYSA-N 0 1 245.322 3.841 20 30 BHEDMN C=CCCC[N@H+](CCC)Cc1ccccc1[O-] ZINC000117877098 589136663 /nfs/dbraw/zinc/13/66/63/589136663.db2.gz AWNFEPYYMGYPEJ-UHFFFAOYSA-N 0 1 233.355 3.570 20 30 BHEDMN C=CCCC[N@@H+](CCC)Cc1ccccc1[O-] ZINC000117877098 589136662 /nfs/dbraw/zinc/13/66/62/589136662.db2.gz AWNFEPYYMGYPEJ-UHFFFAOYSA-N 0 1 233.355 3.570 20 30 BHEDMN Cc1cccc([C@@H]2CCCCCN2CCC#N)c1 ZINC000117897962 134222020 /nfs/dbraw/zinc/22/20/20/134222020.db2.gz ZWGKBYPAWJXVRX-INIZCTEOSA-N 0 1 242.366 3.826 20 30 BHEDMN Cc1cccc([C@H]2CCCCCN2CCC#N)c1 ZINC000117897964 134222033 /nfs/dbraw/zinc/22/20/33/134222033.db2.gz ZWGKBYPAWJXVRX-MRXNPFEDSA-N 0 1 242.366 3.826 20 30 BHEDMN C=C[C@H](C)N[C@@H](C)c1ccc(F)cc1Cl ZINC000119325645 384818834 /nfs/dbraw/zinc/81/88/34/384818834.db2.gz BSWCQIWZTHSCCQ-IUCAKERBSA-N 0 1 227.710 3.704 20 30 BHEDMN C=C[C@@H](C)N[C@@H](C)c1ccc(F)cc1Cl ZINC000119325788 323921040 /nfs/dbraw/zinc/92/10/40/323921040.db2.gz BSWCQIWZTHSCCQ-BDAKNGLRSA-N 0 1 227.710 3.704 20 30 BHEDMN C=C[C@H](C)N[C@H](C)c1ccc(F)cc1Cl ZINC000119325941 384820266 /nfs/dbraw/zinc/82/02/66/384820266.db2.gz BSWCQIWZTHSCCQ-DTWKUNHWSA-N 0 1 227.710 3.704 20 30 BHEDMN C=C[C@@H](C)N[C@H](C)c1ccc(F)cc1Cl ZINC000119326067 384817887 /nfs/dbraw/zinc/81/78/87/384817887.db2.gz BSWCQIWZTHSCCQ-RKDXNWHRSA-N 0 1 227.710 3.704 20 30 BHEDMN C=C(C)CNCc1ccc(Oc2ccccc2)o1 ZINC000119654477 411264547 /nfs/dbraw/zinc/26/45/47/411264547.db2.gz DCZYYOQDQKZXPP-UHFFFAOYSA-N 0 1 243.306 3.738 20 30 BHEDMN C[C@@H](c1ccco1)N(CCC(C)(C)C#N)C1CC1 ZINC000119897713 176031336 /nfs/dbraw/zinc/03/13/36/176031336.db2.gz IXCGBZQAQDZNSX-LBPRGKRZSA-N 0 1 246.354 3.745 20 30 BHEDMN C[C@H](c1ccco1)N(CCC(C)(C)C#N)C1CC1 ZINC000119897861 177047914 /nfs/dbraw/zinc/04/79/14/177047914.db2.gz IXCGBZQAQDZNSX-GFCCVEGCSA-N 0 1 246.354 3.745 20 30 BHEDMN C[N@@H+](Cc1ccsc1)CC(C)(C)CCC#N ZINC000120495482 350882407 /nfs/dbraw/zinc/88/24/07/350882407.db2.gz WWDVMZLVJUCIRA-UHFFFAOYSA-N 0 1 236.384 3.510 20 30 BHEDMN C=CCN(C)[C@H](C)c1sc(C(C)C)nc1C ZINC000120972760 344906599 /nfs/dbraw/zinc/90/65/99/344906599.db2.gz GSFAKVJSTMABGF-LLVKDONJSA-N 0 1 238.400 3.754 20 30 BHEDMN C=CCN(C)[C@@H](C)c1sc(C(C)C)nc1C ZINC000120972918 534816469 /nfs/dbraw/zinc/81/64/69/534816469.db2.gz GSFAKVJSTMABGF-NSHDSACASA-N 0 1 238.400 3.754 20 30 BHEDMN C=CCN(C)[C@@H](CC)c1ccc(F)cc1F ZINC000121384352 324009684 /nfs/dbraw/zinc/00/96/84/324009684.db2.gz UMBXZTWPINAURE-ZDUSSCGKSA-N 0 1 225.282 3.534 20 30 BHEDMN C=CCN(C)[C@H](CC)c1ccc(F)cc1F ZINC000121384517 324010107 /nfs/dbraw/zinc/01/01/07/324010107.db2.gz UMBXZTWPINAURE-CYBMUJFWSA-N 0 1 225.282 3.534 20 30 BHEDMN CSc1ccc([C@H](C)NCC(C)(C)C#N)cc1 ZINC000122215831 633104472 /nfs/dbraw/zinc/10/44/72/633104472.db2.gz DPDDFDTZNVKRKD-NSHDSACASA-N 0 1 248.395 3.609 20 30 BHEDMN CSc1ccc([C@@H](C)NCC(C)(C)C#N)cc1 ZINC000122216060 633104764 /nfs/dbraw/zinc/10/47/64/633104764.db2.gz DPDDFDTZNVKRKD-LLVKDONJSA-N 0 1 248.395 3.609 20 30 BHEDMN CCCCCCC[C@@H](C)NCc1ccon1 ZINC000122220907 589566203 /nfs/dbraw/zinc/56/62/03/589566203.db2.gz ZJKNXRVGFJOESN-GFCCVEGCSA-N 0 1 224.348 3.513 20 30 BHEDMN CCCCCCC[C@H](C)NCc1ccon1 ZINC000122221170 589566185 /nfs/dbraw/zinc/56/61/85/589566185.db2.gz ZJKNXRVGFJOESN-LBPRGKRZSA-N 0 1 224.348 3.513 20 30 BHEDMN Cc1ccc([C@@H](C)NCC(C)(C)C#N)cc1C ZINC000122228604 633120873 /nfs/dbraw/zinc/12/08/73/633120873.db2.gz QGULXPXGVMBCOJ-CYBMUJFWSA-N 0 1 230.355 3.504 20 30 BHEDMN Cc1ccc([C@H](C)NCC(C)(C)C#N)cc1C ZINC000122228824 633121446 /nfs/dbraw/zinc/12/14/46/633121446.db2.gz QGULXPXGVMBCOJ-ZDUSSCGKSA-N 0 1 230.355 3.504 20 30 BHEDMN Cc1cc(C)cc([C@@H](C)NCC(C)(C)C#N)c1 ZINC000122229554 633122340 /nfs/dbraw/zinc/12/23/40/633122340.db2.gz PZWPIXHCDOIZIE-CYBMUJFWSA-N 0 1 230.355 3.504 20 30 BHEDMN Cc1cc(C)cc([C@H](C)NCC(C)(C)C#N)c1 ZINC000122229748 633121239 /nfs/dbraw/zinc/12/12/39/633121239.db2.gz PZWPIXHCDOIZIE-ZDUSSCGKSA-N 0 1 230.355 3.504 20 30 BHEDMN CC(C)(C#N)CN[C@@H]1CCCCc2ccccc21 ZINC000122261168 711684839 /nfs/dbraw/zinc/68/48/39/711684839.db2.gz NQCNCYZBYQTJHT-OAHLLOKOSA-N 0 1 242.366 3.593 20 30 BHEDMN CC(C)(C#N)CN[C@H]1CCCCc2ccccc21 ZINC000122261386 711684804 /nfs/dbraw/zinc/68/48/04/711684804.db2.gz NQCNCYZBYQTJHT-HNNXBMFYSA-N 0 1 242.366 3.593 20 30 BHEDMN Cc1ccc([C@H](C)NCC(C)(C)C#N)c(C)c1 ZINC000122276616 711686432 /nfs/dbraw/zinc/68/64/32/711686432.db2.gz NLKILOVHQWAYDW-ZDUSSCGKSA-N 0 1 230.355 3.504 20 30 BHEDMN Cc1ccc(C)c([C@@H](C)NCC(C)(C)C#N)c1 ZINC000122300781 633198748 /nfs/dbraw/zinc/19/87/48/633198748.db2.gz GMOUKJDVNPNHFU-CYBMUJFWSA-N 0 1 230.355 3.504 20 30 BHEDMN Cc1ccc(C)c([C@H](C)NCC(C)(C)C#N)c1 ZINC000122300994 635923471 /nfs/dbraw/zinc/92/34/71/635923471.db2.gz GMOUKJDVNPNHFU-ZDUSSCGKSA-N 0 1 230.355 3.504 20 30 BHEDMN CC[C@H](NCC(C)(C)C#N)c1ccc(C)cc1 ZINC000122301191 633200089 /nfs/dbraw/zinc/20/00/89/633200089.db2.gz SRCKPKUQDDDBRK-AWEZNQCLSA-N 0 1 230.355 3.586 20 30 BHEDMN CC[C@@H](NCC(C)(C)C#N)c1ccc(C)cc1 ZINC000122301428 633199495 /nfs/dbraw/zinc/19/94/95/633199495.db2.gz SRCKPKUQDDDBRK-CQSZACIVSA-N 0 1 230.355 3.586 20 30 BHEDMN Cc1ccc([C@H](NCC(C)(C)C#N)C2CC2)cc1 ZINC000122302600 589577561 /nfs/dbraw/zinc/57/75/61/589577561.db2.gz PLPDLEUZKJQPGD-HNNXBMFYSA-N 0 1 242.366 3.586 20 30 BHEDMN Cc1ccc([C@@H](NCC(C)(C)C#N)C2CC2)cc1 ZINC000122302823 589577260 /nfs/dbraw/zinc/57/72/60/589577260.db2.gz PLPDLEUZKJQPGD-OAHLLOKOSA-N 0 1 242.366 3.586 20 30 BHEDMN CCC[C@H](NCC(C)(C)C#N)c1ccccc1 ZINC000122310259 633208111 /nfs/dbraw/zinc/20/81/11/633208111.db2.gz RGFCNWBOUNMLQT-AWEZNQCLSA-N 0 1 230.355 3.667 20 30 BHEDMN CCC[C@@H](NCC(C)(C)C#N)c1ccccc1 ZINC000122310496 633207535 /nfs/dbraw/zinc/20/75/35/633207535.db2.gz RGFCNWBOUNMLQT-CQSZACIVSA-N 0 1 230.355 3.667 20 30 BHEDMN C[C@@H]1CC[C@H](NCC(C)(C)C#N)c2ccccc21 ZINC000122324024 633222807 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230.355 3.583 20 30 BHEDMN C=CC[C@H](C)[C@@H](C)Nc1cc2c(cn1)CCC2 ZINC000354532187 348264766 /nfs/dbraw/zinc/26/47/66/348264766.db2.gz AHUNFCZITOSNNN-NWDGAFQWSA-N 0 1 230.355 3.583 20 30 BHEDMN C=CC[C@H](C)[C@H](C)Nc1cc2c(cn1)CCC2 ZINC000354532188 385632102 /nfs/dbraw/zinc/63/21/02/385632102.db2.gz AHUNFCZITOSNNN-RYUDHWBXSA-N 0 1 230.355 3.583 20 30 BHEDMN C=CC[C@@H](C)[C@@H](C)Nc1cc2c(cn1)CCC2 ZINC000354532189 385632086 /nfs/dbraw/zinc/63/20/86/385632086.db2.gz AHUNFCZITOSNNN-VXGBXAGGSA-N 0 1 230.355 3.583 20 30 BHEDMN C=C[C@@H]1CCCCN1c1ccnc(C)c1Cl ZINC000355681167 534561525 /nfs/dbraw/zinc/56/15/25/534561525.db2.gz JEVQIFICWDJJKS-LLVKDONJSA-N 0 1 236.746 3.588 20 30 BHEDMN C=C[C@H]1CCCCN1c1ccnc(C)c1Cl ZINC000355681172 534699086 /nfs/dbraw/zinc/69/90/86/534699086.db2.gz JEVQIFICWDJJKS-NSHDSACASA-N 0 1 236.746 3.588 20 30 BHEDMN C=CCN(Cc1ccc(SC)s1)C1CC1 ZINC000356422167 134177965 /nfs/dbraw/zinc/17/79/65/134177965.db2.gz VAPNHTRSZJWKNW-UHFFFAOYSA-N 0 1 239.409 3.620 20 30 BHEDMN C=C(C)CN(C)Cc1cscc1C(F)(F)F ZINC000356441827 134178236 /nfs/dbraw/zinc/17/82/36/134178236.db2.gz SIXGILQCBZWRIR-UHFFFAOYSA-N 0 1 249.301 3.775 20 30 BHEDMN C=CCCCCCN(C)[C@H](C)c1ncc(C)o1 ZINC000356970823 534675631 /nfs/dbraw/zinc/67/56/31/534675631.db2.gz ATQCNXGGPBEVCC-CYBMUJFWSA-N 0 1 236.359 3.722 20 30 BHEDMN C=CCCCCCN(C)[C@@H](C)c1ncc(C)o1 ZINC000356970844 534675954 /nfs/dbraw/zinc/67/59/54/534675954.db2.gz ATQCNXGGPBEVCC-ZDUSSCGKSA-N 0 1 236.359 3.722 20 30 BHEDMN C=CCN(Cc1ccc(Cl)s1)C1CC1 ZINC000357533812 134391878 /nfs/dbraw/zinc/39/18/78/134391878.db2.gz YGGRQYIUZHPGNY-UHFFFAOYSA-N 0 1 227.760 3.552 20 30 BHEDMN C=CCN(Cc1ccccc1OC(C)C)C1CC1 ZINC000357551633 136210598 /nfs/dbraw/zinc/21/05/98/136210598.db2.gz KGQDMJDWXDOAHR-UHFFFAOYSA-N 0 1 245.366 3.624 20 30 BHEDMN C=CC[N@H+](Cc1ccccc1OC(C)C)C1CC1 ZINC000357551633 136210597 /nfs/dbraw/zinc/21/05/97/136210597.db2.gz KGQDMJDWXDOAHR-UHFFFAOYSA-N 0 1 245.366 3.624 20 30 BHEDMN C=CCN(CC=C)Cc1ccccc1SC ZINC000358053609 534829737 /nfs/dbraw/zinc/82/97/37/534829737.db2.gz VPUXOUCHMVIGPQ-UHFFFAOYSA-N 0 1 233.380 3.583 20 30 BHEDMN C=CCN(Cc1ccccc1SC)C1CC1 ZINC000358080333 134187028 /nfs/dbraw/zinc/18/70/28/134187028.db2.gz YKIFTPMSVQPWSN-UHFFFAOYSA-N 0 1 233.380 3.559 20 30 BHEDMN C=C(CC)CN(CCC#N)CC(CC)CC ZINC000358502028 534377219 /nfs/dbraw/zinc/37/72/19/534377219.db2.gz UUAYHWDQZIUKQT-UHFFFAOYSA-N 0 1 222.376 3.604 20 30 BHEDMN CCN(Cc1ccc(Cl)cc1C#N)C1CCC1 ZINC000359852163 369416051 /nfs/dbraw/zinc/41/60/51/369416051.db2.gz COWPALSYTVKNPQ-UHFFFAOYSA-N 0 1 248.757 3.586 20 30 BHEDMN CC[C@H]1CCCN1Cc1ccc(Cl)cc1C#N ZINC000359853237 388630598 /nfs/dbraw/zinc/63/05/98/388630598.db2.gz FNVRNHYSGMODTB-AWEZNQCLSA-N 0 1 248.757 3.586 20 30 BHEDMN CC[C@@H]1CCCN1Cc1ccc(Cl)cc1C#N ZINC000359853238 369415859 /nfs/dbraw/zinc/41/58/59/369415859.db2.gz FNVRNHYSGMODTB-CQSZACIVSA-N 0 1 248.757 3.586 20 30 BHEDMN C=C(CC)CN1CCC[C@@H]1c1csc(C)n1 ZINC000360614874 534388153 /nfs/dbraw/zinc/38/81/53/534388153.db2.gz VLRYNGXXLJXPST-CYBMUJFWSA-N 0 1 236.384 3.555 20 30 BHEDMN C=C(CC)CN1CCC[C@H]1c1csc(C)n1 ZINC000360614875 534387671 /nfs/dbraw/zinc/38/76/71/534387671.db2.gz VLRYNGXXLJXPST-ZDUSSCGKSA-N 0 1 236.384 3.555 20 30 BHEDMN Cc1cccc([C@@H]2CCCCN2CCC#N)c1C ZINC000362384898 134211025 /nfs/dbraw/zinc/21/10/25/134211025.db2.gz NPQOQLXNXCLGMZ-INIZCTEOSA-N 0 1 242.366 3.744 20 30 BHEDMN Cc1cccc([C@H]2CCCCN2CCC#N)c1C ZINC000362384899 134210862 /nfs/dbraw/zinc/21/08/62/134210862.db2.gz NPQOQLXNXCLGMZ-MRXNPFEDSA-N 0 1 242.366 3.744 20 30 BHEDMN C=CCN(c1ccnc2cc(F)ccc21)C1CC1 ZINC000362650832 384763036 /nfs/dbraw/zinc/76/30/36/384763036.db2.gz WHAILRMKXGHNSN-UHFFFAOYSA-N 0 1 242.297 3.529 20 30 BHEDMN N#CCCN1CCC[C@H]1CCC1CCCCC1 ZINC000362953365 136269026 /nfs/dbraw/zinc/26/90/26/136269026.db2.gz ACGTXIYXVVFAOW-HNNXBMFYSA-N 0 1 234.387 3.725 20 30 BHEDMN N#CCCN1CCC[C@@H]1CCC1CCCCC1 ZINC000362953366 136268953 /nfs/dbraw/zinc/26/89/53/136268953.db2.gz ACGTXIYXVVFAOW-OAHLLOKOSA-N 0 1 234.387 3.725 20 30 BHEDMN C[C@H]1CCC[C@H](c2ccccc2)N1CCC#N ZINC000365969047 136279492 /nfs/dbraw/zinc/27/94/92/136279492.db2.gz GZQNWEYPEGBKKW-DZGCQCFKSA-N 0 1 228.339 3.516 20 30 BHEDMN C[C@@H]1CCC[C@@H](c2ccccc2)N1CCC#N ZINC000365969050 136279561 /nfs/dbraw/zinc/27/95/61/136279561.db2.gz GZQNWEYPEGBKKW-HIFRSBDPSA-N 0 1 228.339 3.516 20 30 BHEDMN C[C@@H]1CCC[C@H](c2ccccc2)N1CCC#N ZINC000365969051 136279544 /nfs/dbraw/zinc/27/95/44/136279544.db2.gz GZQNWEYPEGBKKW-UKRRQHHQSA-N 0 1 228.339 3.516 20 30 BHEDMN C[C@H]1CCC[C@@H](c2ccccc2)N1CCC#N ZINC000365969053 136279512 /nfs/dbraw/zinc/27/95/12/136279512.db2.gz GZQNWEYPEGBKKW-ZFWWWQNUSA-N 0 1 228.339 3.516 20 30 BHEDMN CCCCCCCN1CCC[C@@H]1c1ncc[nH]1 ZINC000371537700 534986135 /nfs/dbraw/zinc/98/61/35/534986135.db2.gz JGEXPDLDTPANBP-CYBMUJFWSA-N 0 1 235.375 3.517 20 30 BHEDMN CCCCCCCN1CCC[C@H]1c1ncc[nH]1 ZINC000371537701 534985156 /nfs/dbraw/zinc/98/51/56/534985156.db2.gz JGEXPDLDTPANBP-ZDUSSCGKSA-N 0 1 235.375 3.517 20 30 BHEDMN N#CCCN1CCCCC[C@H]1c1ccccc1 ZINC000372621542 134232305 /nfs/dbraw/zinc/23/23/05/134232305.db2.gz WAGRFENWJMBNDG-HNNXBMFYSA-N 0 1 228.339 3.517 20 30 BHEDMN N#CCCN1CCCCC[C@@H]1c1ccccc1 ZINC000372621551 134232409 /nfs/dbraw/zinc/23/24/09/134232409.db2.gz WAGRFENWJMBNDG-OAHLLOKOSA-N 0 1 228.339 3.517 20 30 BHEDMN C=C(Cl)CN[C@H](C)c1cccc(C2CC2)c1 ZINC000378792655 712362113 /nfs/dbraw/zinc/36/21/13/712362113.db2.gz NXBZCACSYSFYDK-LLVKDONJSA-N 0 1 235.758 3.967 20 30 BHEDMN C=C(Cl)CN[C@@H](C)c1cccc(C2CC2)c1 ZINC000378792666 712361816 /nfs/dbraw/zinc/36/18/16/712361816.db2.gz NXBZCACSYSFYDK-NSHDSACASA-N 0 1 235.758 3.967 20 30 BHEDMN C=CCCCCC[C@@H](C)NCC(C)(F)F ZINC000378869807 712365770 /nfs/dbraw/zinc/36/57/70/712365770.db2.gz KVAAEBZUDOXGLM-LLVKDONJSA-N 0 1 219.319 3.756 20 30 BHEDMN C=CCCCCC[C@H](C)NCC(C)(F)F ZINC000378869808 712365271 /nfs/dbraw/zinc/36/52/71/712365271.db2.gz KVAAEBZUDOXGLM-NSHDSACASA-N 0 1 219.319 3.756 20 30 BHEDMN CC#CCCNCc1csc(Cl)c1Cl ZINC000379653638 359575473 /nfs/dbraw/zinc/57/54/73/359575473.db2.gz IEDSNTRIIQUYEN-UHFFFAOYSA-N 0 1 248.178 3.558 20 30 BHEDMN C=CCC[C@@H](CC)N[C@@H]1CCCC1(F)F ZINC000379981264 538463388 /nfs/dbraw/zinc/46/33/88/538463388.db2.gz HNOCDMMJDJZWJH-GHMZBOCLSA-N 0 1 217.303 3.509 20 30 BHEDMN C=CCC[C@@H](CC)N[C@H]1CCCC1(F)F ZINC000379981272 538983206 /nfs/dbraw/zinc/98/32/06/538983206.db2.gz HNOCDMMJDJZWJH-MNOVXSKESA-N 0 1 217.303 3.509 20 30 BHEDMN C=CCC[C@H](CC)N[C@H]1CCCC1(F)F ZINC000379981277 538983393 /nfs/dbraw/zinc/98/33/93/538983393.db2.gz HNOCDMMJDJZWJH-QWRGUYRKSA-N 0 1 217.303 3.509 20 30 BHEDMN C=CCC[C@H](CC)N[C@@H]1CCCC1(F)F ZINC000379981279 538983212 /nfs/dbraw/zinc/98/32/12/538983212.db2.gz HNOCDMMJDJZWJH-WDEREUQCSA-N 0 1 217.303 3.509 20 30 BHEDMN C#C[C@@H](NCc1cscc1Cl)C(C)(C)C ZINC000380159472 712702407 /nfs/dbraw/zinc/70/24/07/712702407.db2.gz BCQRZTYSEPQVBY-LLVKDONJSA-N 0 1 241.787 3.539 20 30 BHEDMN C#C[C@H](NCc1cscc1Cl)C(C)(C)C ZINC000380159477 712702403 /nfs/dbraw/zinc/70/24/03/712702403.db2.gz BCQRZTYSEPQVBY-NSHDSACASA-N 0 1 241.787 3.539 20 30 BHEDMN C=C(Cl)CNCc1cccc(SCC)c1 ZINC000380311255 712873924 /nfs/dbraw/zinc/87/39/24/712873924.db2.gz HEXCRPOMCHBPSO-UHFFFAOYSA-N 0 1 241.787 3.641 20 30 BHEDMN C=CCC[C@H](CCC)NC1(C(F)F)CC1 ZINC000380328295 346480044 /nfs/dbraw/zinc/48/00/44/346480044.db2.gz MZOPQWPZTIDVRW-JTQLQIEISA-N 0 1 217.303 3.509 20 30 BHEDMN C=CCC[C@@H](CCC)NC1(C(F)F)CC1 ZINC000380328296 346480188 /nfs/dbraw/zinc/48/01/88/346480188.db2.gz MZOPQWPZTIDVRW-SNVBAGLBSA-N 0 1 217.303 3.509 20 30 BHEDMN C#C[C@H](NCc1ccsc1Cl)C(C)(C)C ZINC000380346394 712891335 /nfs/dbraw/zinc/89/13/35/712891335.db2.gz UBQCLJPAMBGMFB-JTQLQIEISA-N 0 1 241.787 3.539 20 30 BHEDMN C#C[C@@H](NCc1ccsc1Cl)C(C)(C)C ZINC000380346407 712891414 /nfs/dbraw/zinc/89/14/14/712891414.db2.gz UBQCLJPAMBGMFB-SNVBAGLBSA-N 0 1 241.787 3.539 20 30 BHEDMN C=CCCCCCCCNCc1cscn1 ZINC000381237272 710611040 /nfs/dbraw/zinc/61/10/40/710611040.db2.gz MFAVEVJTQZNLCT-UHFFFAOYSA-N 0 1 238.400 3.759 20 30 BHEDMN CCCCCCC[C@@H](C)NCc1cocn1 ZINC000381406556 710633279 /nfs/dbraw/zinc/63/32/79/710633279.db2.gz SMIDLCBBXNFJBQ-GFCCVEGCSA-N 0 1 224.348 3.513 20 30 BHEDMN CCCCCCC[C@H](C)NCc1cocn1 ZINC000381406560 710632843 /nfs/dbraw/zinc/63/28/43/710632843.db2.gz SMIDLCBBXNFJBQ-LBPRGKRZSA-N 0 1 224.348 3.513 20 30 BHEDMN CCC[N@H+](Cc1ccc(C#N)cc1F)CC(C)C ZINC000381428306 344505311 /nfs/dbraw/zinc/50/53/11/344505311.db2.gz FWGBZRWGAZRSIQ-UHFFFAOYSA-N 0 1 248.345 3.565 20 30 BHEDMN C=CCCC[NH2+][C@@H](C)c1cc(Cl)ccc1[O-] ZINC000381644794 710665559 /nfs/dbraw/zinc/66/55/59/710665559.db2.gz BHYFMEZOLAZNNU-JTQLQIEISA-N 0 1 239.746 3.662 20 30 BHEDMN C=CCCC[NH2+][C@H](C)c1cc(Cl)ccc1[O-] ZINC000381644797 710664961 /nfs/dbraw/zinc/66/49/61/710664961.db2.gz BHYFMEZOLAZNNU-SNVBAGLBSA-N 0 1 239.746 3.662 20 30 BHEDMN C=C(Cl)CNCc1ccc(C2CCC2)cc1 ZINC000382115676 710794568 /nfs/dbraw/zinc/79/45/68/710794568.db2.gz LYIKVHPAHLIXME-UHFFFAOYSA-N 0 1 235.758 3.796 20 30 BHEDMN C=C(Cl)CN[C@@H](C)c1ccc(F)cc1C ZINC000382314341 711660137 /nfs/dbraw/zinc/66/01/37/711660137.db2.gz RCRSGCHGKXXISP-JTQLQIEISA-N 0 1 227.710 3.537 20 30 BHEDMN C=C(Cl)CN[C@H](C)c1ccc(F)cc1C ZINC000382314371 711660009 /nfs/dbraw/zinc/66/00/09/711660009.db2.gz RCRSGCHGKXXISP-SNVBAGLBSA-N 0 1 227.710 3.537 20 30 BHEDMN CC[C@H](NCC(C)(C)C#N)c1cccc(C)c1 ZINC000383579522 711785126 /nfs/dbraw/zinc/78/51/26/711785126.db2.gz LNXAUEICGDPTKZ-AWEZNQCLSA-N 0 1 230.355 3.586 20 30 BHEDMN CC[C@@H](NCC(C)(C)C#N)c1cccc(C)c1 ZINC000383579523 711785342 /nfs/dbraw/zinc/78/53/42/711785342.db2.gz LNXAUEICGDPTKZ-CQSZACIVSA-N 0 1 230.355 3.586 20 30 BHEDMN CCC[N@H+](Cc1cccc(C#N)c1F)CC(C)C ZINC000386433786 362986903 /nfs/dbraw/zinc/98/69/03/362986903.db2.gz ATAAPQWJYUQBNH-UHFFFAOYSA-N 0 1 248.345 3.565 20 30 BHEDMN C=C[C@@H](C)NCc1ccc(F)c(Cl)c1Cl ZINC000389593547 356997597 /nfs/dbraw/zinc/99/75/97/356997597.db2.gz NSRNKKIYRJNZJE-SSDOTTSWSA-N 0 1 248.128 3.797 20 30 BHEDMN C=C[C@H](C)NCc1ccc(F)c(Cl)c1Cl ZINC000389593548 356997526 /nfs/dbraw/zinc/99/75/26/356997526.db2.gz NSRNKKIYRJNZJE-ZETCQYMHSA-N 0 1 248.128 3.797 20 30 BHEDMN C#C[C@@H](NCc1sccc1Cl)C(C)(C)C ZINC000389915973 711096968 /nfs/dbraw/zinc/09/69/68/711096968.db2.gz NAIJGZBQLHUYRO-LLVKDONJSA-N 0 1 241.787 3.539 20 30 BHEDMN C#C[C@H](NCc1sccc1Cl)C(C)(C)C ZINC000389915981 711096977 /nfs/dbraw/zinc/09/69/77/711096977.db2.gz NAIJGZBQLHUYRO-NSHDSACASA-N 0 1 241.787 3.539 20 30 BHEDMN C=C(C)CNCc1ccc(F)c(Cl)c1Cl ZINC000389980549 357078664 /nfs/dbraw/zinc/07/86/64/357078664.db2.gz IMUJBXCTOZKJOB-UHFFFAOYSA-N 0 1 248.128 3.798 20 30 BHEDMN C=C(Cl)CN[C@@H](C)c1cc2ccccc2[nH]1 ZINC000390507299 711121212 /nfs/dbraw/zinc/12/12/12/711121212.db2.gz XTGKUILCPJIERY-JTQLQIEISA-N 0 1 234.730 3.571 20 30 BHEDMN C=C(Cl)CN[C@H](C)c1cc2ccccc2[nH]1 ZINC000390507300 711122035 /nfs/dbraw/zinc/12/20/35/711122035.db2.gz XTGKUILCPJIERY-SNVBAGLBSA-N 0 1 234.730 3.571 20 30 BHEDMN CCCCCCCN[C@H](C)c1cc(C)on1 ZINC000390523842 711123097 /nfs/dbraw/zinc/12/30/97/711123097.db2.gz GBZZBOIKPSCPIV-GFCCVEGCSA-N 0 1 224.348 3.604 20 30 BHEDMN CCCCCCCN[C@@H](C)c1cc(C)on1 ZINC000393770963 711173438 /nfs/dbraw/zinc/17/34/38/711173438.db2.gz GBZZBOIKPSCPIV-LBPRGKRZSA-N 0 1 224.348 3.604 20 30 BHEDMN C=C(Cl)CN[C@@H]1CC(C)(C)c2ccccc21 ZINC000393779525 711173378 /nfs/dbraw/zinc/17/33/78/711173378.db2.gz PUUNEYPCDTZFDU-CYBMUJFWSA-N 0 1 235.758 3.751 20 30 BHEDMN C=C(Cl)CN[C@H]1CC(C)(C)c2ccccc21 ZINC000393779526 711173293 /nfs/dbraw/zinc/17/32/93/711173293.db2.gz PUUNEYPCDTZFDU-ZDUSSCGKSA-N 0 1 235.758 3.751 20 30 BHEDMN CCCC[C@@H](C)N(C)Cc1cc(F)ccc1C#N ZINC000394063266 384325280 /nfs/dbraw/zinc/32/52/80/384325280.db2.gz CRCPPBLDMCOAAW-GFCCVEGCSA-N 0 1 248.345 3.708 20 30 BHEDMN CCCC[C@H](C)N(C)Cc1cc(F)ccc1C#N ZINC000394063267 384325366 /nfs/dbraw/zinc/32/53/66/384325366.db2.gz CRCPPBLDMCOAAW-LBPRGKRZSA-N 0 1 248.345 3.708 20 30 BHEDMN CCCCCCCCN[C@H](C)c1csnn1 ZINC000398239551 711405737 /nfs/dbraw/zinc/40/57/37/711405737.db2.gz CKDISUZZIKZOJV-LLVKDONJSA-N 0 1 241.404 3.549 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191169194 /nfs/dbraw/zinc/16/91/94/191169194.db2.gz ZLYRUQHOMHWVPI-UHFFFAOYSA-N 0 1 246.354 3.576 20 30 BHEDMN CCC(CC)[C@@H](NCCC#N)c1cccs1 ZINC000411445468 191185923 /nfs/dbraw/zinc/18/59/23/191185923.db2.gz ACTMZDHZDYNAFX-CYBMUJFWSA-N 0 1 236.384 3.729 20 30 BHEDMN CCC(CC)[C@H](NCCC#N)c1cccs1 ZINC000411445476 191186645 /nfs/dbraw/zinc/18/66/45/191186645.db2.gz ACTMZDHZDYNAFX-ZDUSSCGKSA-N 0 1 236.384 3.729 20 30 BHEDMN CCC(CC)[C@H](NCCC#N)c1ccccc1 ZINC000411446176 191185575 /nfs/dbraw/zinc/18/55/75/191185575.db2.gz IJCFPMTZRPQEKG-HNNXBMFYSA-N 0 1 230.355 3.667 20 30 BHEDMN CCC(CC)[C@@H](NCCC#N)c1ccccc1 ZINC000411446180 191186113 /nfs/dbraw/zinc/18/61/13/191186113.db2.gz IJCFPMTZRPQEKG-OAHLLOKOSA-N 0 1 230.355 3.667 20 30 BHEDMN N#CCCN[C@@H](CC1CCCC1)c1ccccc1 ZINC000411478927 191188291 /nfs/dbraw/zinc/18/82/91/191188291.db2.gz GAGIJLFPEUOROO-INIZCTEOSA-N 0 1 242.366 3.811 20 30 BHEDMN N#CCCN[C@H](CC1CCCC1)c1ccccc1 ZINC000411478929 191188401 /nfs/dbraw/zinc/18/84/01/191188401.db2.gz 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/nfs/dbraw/zinc/36/03/93/201360393.db2.gz USHFWERTWGJVAO-KGLIPLIRSA-N 0 1 224.392 3.684 20 30 BHEDMN CCCC[C@@H](CC)CCN(C)C[C@@H](C)C#N ZINC000437596069 201360086 /nfs/dbraw/zinc/36/00/86/201360086.db2.gz USHFWERTWGJVAO-UONOGXRCSA-N 0 1 224.392 3.684 20 30 BHEDMN CCCC[C@@H](CC)CCN(C)C[C@H](C)C#N ZINC000437596070 201359719 /nfs/dbraw/zinc/35/97/19/201359719.db2.gz USHFWERTWGJVAO-ZIAGYGMSSA-N 0 1 224.392 3.684 20 30 BHEDMN C=CCCCN(C)Cc1ccn(C(CC)CC)n1 ZINC000438114548 201393210 /nfs/dbraw/zinc/39/32/10/201393210.db2.gz ONJQROAPBIOYOL-UHFFFAOYSA-N 0 1 249.402 3.642 20 30 BHEDMN CCCC[C@H](CC)CCN(C)[C@@H](C)CC#N ZINC000438125399 201394337 /nfs/dbraw/zinc/39/43/37/201394337.db2.gz WORCFOLFJMQGAN-KBPBESRZSA-N 0 1 224.392 3.827 20 30 BHEDMN CCCC[C@H](CC)CCN(C)[C@H](C)CC#N ZINC000438125423 201394379 /nfs/dbraw/zinc/39/43/79/201394379.db2.gz WORCFOLFJMQGAN-KGLIPLIRSA-N 0 1 224.392 3.827 20 30 BHEDMN CCCC[C@@H](CC)CCN(C)[C@@H](C)CC#N ZINC000438125426 201395370 /nfs/dbraw/zinc/39/53/70/201395370.db2.gz WORCFOLFJMQGAN-UONOGXRCSA-N 0 1 224.392 3.827 20 30 BHEDMN CCCC[C@@H](CC)CCN(C)[C@H](C)CC#N ZINC000438125427 201395559 /nfs/dbraw/zinc/39/55/59/201395559.db2.gz WORCFOLFJMQGAN-ZIAGYGMSSA-N 0 1 224.392 3.827 20 30 BHEDMN C=CCCCN(C)Cc1ccc(C#N)cc1Cl ZINC000439441476 387998944 /nfs/dbraw/zinc/99/89/44/387998944.db2.gz JXUNONQWQQYXOI-UHFFFAOYSA-N 0 1 248.757 3.610 20 30 BHEDMN C=C(C)CN(CC)Cc1ccc(C#N)cc1Cl ZINC000439443922 387999009 /nfs/dbraw/zinc/99/90/09/387999009.db2.gz AXADDDSIJRXUAD-UHFFFAOYSA-N 0 1 248.757 3.610 20 30 BHEDMN CC(C)N(Cc1ccc(C#N)cc1Cl)C1CC1 ZINC000439444349 387047422 /nfs/dbraw/zinc/04/74/22/387047422.db2.gz UMMYUJZYGFDMLW-UHFFFAOYSA-N 0 1 248.757 3.584 20 30 BHEDMN C=C(C)CN(Cc1ccccc1)C[C@@H](F)CC ZINC000440513982 388048551 /nfs/dbraw/zinc/04/85/51/388048551.db2.gz KZPHXLNFFKPIPS-HNNXBMFYSA-N 0 1 235.346 3.813 20 30 BHEDMN C=C(C)CN(Cc1ccccc1)C[C@H](F)CC ZINC000440513984 388049462 /nfs/dbraw/zinc/04/94/62/388049462.db2.gz KZPHXLNFFKPIPS-OAHLLOKOSA-N 0 1 235.346 3.813 20 30 BHEDMN CC[C@H]1CCCN1CC#Cc1ccccc1Cl ZINC000441141482 387730557 /nfs/dbraw/zinc/73/05/57/387730557.db2.gz CXROVHLLGAJXLG-AWEZNQCLSA-N 0 1 247.769 3.566 20 30 BHEDMN CC[C@@H]1CCCN1CC#Cc1ccccc1Cl ZINC000441141483 387730614 /nfs/dbraw/zinc/73/06/14/387730614.db2.gz CXROVHLLGAJXLG-CQSZACIVSA-N 0 1 247.769 3.566 20 30 BHEDMN C=C(C)CN(CC)CC#Cc1ccccc1Cl ZINC000441157591 387729847 /nfs/dbraw/zinc/72/98/47/387729847.db2.gz PXFOZGSKMKNBIB-UHFFFAOYSA-N 0 1 247.769 3.590 20 30 BHEDMN CC1(C)CCCN1CC#Cc1ccccc1Cl ZINC000441158316 387732063 /nfs/dbraw/zinc/73/20/63/387732063.db2.gz PMYGGFAOPOXJNK-UHFFFAOYSA-N 0 1 247.769 3.566 20 30 BHEDMN Clc1ccccc1C#CCN1CCCCCC1 ZINC000441158625 387729926 /nfs/dbraw/zinc/72/99/26/387729926.db2.gz QOTPRIREIMLVQK-UHFFFAOYSA-N 0 1 247.769 3.568 20 30 BHEDMN C[C@@H]1CC[C@H](C)N1CC#Cc1ccccc1Cl ZINC000441160486 387729617 /nfs/dbraw/zinc/72/96/17/387729617.db2.gz YEXGTTVPIPFWRU-BETUJISGSA-N 0 1 247.769 3.564 20 30 BHEDMN C[C@@H]1CC[C@@H](C)N1CC#Cc1ccccc1Cl ZINC000441160487 387730099 /nfs/dbraw/zinc/73/00/99/387730099.db2.gz YEXGTTVPIPFWRU-CHWSQXEVSA-N 0 1 247.769 3.564 20 30 BHEDMN C[C@H]1CC[C@H](C)N1CC#Cc1ccccc1Cl ZINC000441160488 387730217 /nfs/dbraw/zinc/73/02/17/387730217.db2.gz YEXGTTVPIPFWRU-STQMWFEESA-N 0 1 247.769 3.564 20 30 BHEDMN C=C1CCN([C@H]2CCc3c2cccc3Cl)CC1 ZINC000443622369 193026573 /nfs/dbraw/zinc/02/65/73/193026573.db2.gz XBZGEHOYLCIERH-HNNXBMFYSA-N 0 1 247.769 3.979 20 30 BHEDMN C=C1CCN([C@@H]2CCc3c2cccc3Cl)CC1 ZINC000443622373 193026492 /nfs/dbraw/zinc/02/64/92/193026492.db2.gz XBZGEHOYLCIERH-OAHLLOKOSA-N 0 1 247.769 3.979 20 30 BHEDMN C=C(CC)CN(C)Cc1cc(C)ccc1F ZINC000444743305 387920194 /nfs/dbraw/zinc/92/01/94/387920194.db2.gz KYJOPWWNXNRLJN-UHFFFAOYSA-N 0 1 221.319 3.532 20 30 BHEDMN C=CC[C@@H]1N(Cc2cc(C)on2)CCCC1(C)C ZINC000444784683 387930172 /nfs/dbraw/zinc/93/01/72/387930172.db2.gz OMPWGHJUZBZQEL-AWEZNQCLSA-N 0 1 248.370 3.550 20 30 BHEDMN C=CC[C@H]1N(Cc2cc(C)on2)CCCC1(C)C ZINC000444784685 387929389 /nfs/dbraw/zinc/92/93/89/387929389.db2.gz OMPWGHJUZBZQEL-CQSZACIVSA-N 0 1 248.370 3.550 20 30 BHEDMN C=CCN[C@H](CC(F)(F)F)c1ccccc1C ZINC000444789213 201637945 /nfs/dbraw/zinc/63/79/45/201637945.db2.gz ZYZRMDSSVZASJH-GFCCVEGCSA-N 0 1 243.272 3.764 20 30 BHEDMN C=CCN[C@@H](CC(F)(F)F)c1ccccc1C ZINC000444789214 387932286 /nfs/dbraw/zinc/93/22/86/387932286.db2.gz ZYZRMDSSVZASJH-LBPRGKRZSA-N 0 1 243.272 3.764 20 30 BHEDMN C=CCCCN(C)Cc1cc(F)ccc1Cl ZINC000445809298 387969839 /nfs/dbraw/zinc/96/98/39/387969839.db2.gz GMSBFSBYUIFDAD-UHFFFAOYSA-N 0 1 241.737 3.877 20 30 BHEDMN C=C(C)CN(C)Cc1ccc(C)cc1Cl ZINC000447311720 388062338 /nfs/dbraw/zinc/06/23/38/388062338.db2.gz CPILLNXXEQEZQU-UHFFFAOYSA-N 0 1 223.747 3.656 20 30 BHEDMN C=CCCCNc1ccnc2cc(F)ccc21 ZINC000447810110 388094081 /nfs/dbraw/zinc/09/40/81/388094081.db2.gz GJTRLMNRVQCQMX-UHFFFAOYSA-N 0 1 230.286 3.752 20 30 BHEDMN C=C(C)CN(CC)CC#Cc1cccc(Cl)c1 ZINC000448453935 201053246 /nfs/dbraw/zinc/05/32/46/201053246.db2.gz FDQGCNKOLDHBSF-UHFFFAOYSA-N 0 1 247.769 3.590 20 30 BHEDMN C=CCC[C@@H](CCC)N[C@H](CC)C(F)F ZINC000449363998 388182630 /nfs/dbraw/zinc/18/26/30/388182630.db2.gz QUWXGJUYYKOZGI-GHMZBOCLSA-N 0 1 219.319 3.755 20 30 BHEDMN C=CCC[C@@H](CCC)N[C@@H](CC)C(F)F ZINC000449363999 388182458 /nfs/dbraw/zinc/18/24/58/388182458.db2.gz QUWXGJUYYKOZGI-MNOVXSKESA-N 0 1 219.319 3.755 20 30 BHEDMN C=CCC[C@H](CCC)N[C@@H](CC)C(F)F ZINC000449364000 388182483 /nfs/dbraw/zinc/18/24/83/388182483.db2.gz QUWXGJUYYKOZGI-QWRGUYRKSA-N 0 1 219.319 3.755 20 30 BHEDMN C=CCC[C@H](CCC)N[C@H](CC)C(F)F ZINC000449364001 388182634 /nfs/dbraw/zinc/18/26/34/388182634.db2.gz QUWXGJUYYKOZGI-WDEREUQCSA-N 0 1 219.319 3.755 20 30 BHEDMN C=CCCCC[C@@H](C)N[C@H](CC)C(F)F ZINC000449364188 388182682 /nfs/dbraw/zinc/18/26/82/388182682.db2.gz RIKQQXZOUGYQBM-GHMZBOCLSA-N 0 1 219.319 3.755 20 30 BHEDMN C=CCCCC[C@@H](C)N[C@@H](CC)C(F)F ZINC000449364190 388182348 /nfs/dbraw/zinc/18/23/48/388182348.db2.gz RIKQQXZOUGYQBM-MNOVXSKESA-N 0 1 219.319 3.755 20 30 BHEDMN C=CCCCC[C@H](C)N[C@@H](CC)C(F)F ZINC000449364191 388181882 /nfs/dbraw/zinc/18/18/82/388181882.db2.gz RIKQQXZOUGYQBM-QWRGUYRKSA-N 0 1 219.319 3.755 20 30 BHEDMN C=CCCCC[C@H](C)N[C@H](CC)C(F)F ZINC000449364192 201883760 /nfs/dbraw/zinc/88/37/60/201883760.db2.gz RIKQQXZOUGYQBM-WDEREUQCSA-N 0 1 219.319 3.755 20 30 BHEDMN C=CCCCC[C@@H](C)N[C@H](C)C(C)(F)F ZINC000449415228 388199196 /nfs/dbraw/zinc/19/91/96/388199196.db2.gz ODFYCAABSGZUDB-GHMZBOCLSA-N 0 1 219.319 3.755 20 30 BHEDMN C=CCCCC[C@@H](C)N[C@@H](C)C(C)(F)F ZINC000449415229 388199283 /nfs/dbraw/zinc/19/92/83/388199283.db2.gz ODFYCAABSGZUDB-MNOVXSKESA-N 0 1 219.319 3.755 20 30 BHEDMN C=CCCCC[C@H](C)N[C@@H](C)C(C)(F)F ZINC000449415230 388198879 /nfs/dbraw/zinc/19/88/79/388198879.db2.gz ODFYCAABSGZUDB-QWRGUYRKSA-N 0 1 219.319 3.755 20 30 BHEDMN C=CCCCC[C@H](C)N[C@H](C)C(C)(F)F ZINC000449415231 388198861 /nfs/dbraw/zinc/19/88/61/388198861.db2.gz ODFYCAABSGZUDB-WDEREUQCSA-N 0 1 219.319 3.755 20 30 BHEDMN C=CCC[C@@H](CCC)N[C@H](C)C(C)(F)F ZINC000449416913 388199930 /nfs/dbraw/zinc/19/99/30/388199930.db2.gz WFSZCAPZJSHHON-GHMZBOCLSA-N 0 1 219.319 3.755 20 30 BHEDMN C=CCC[C@H](CCC)N[C@H](C)C(C)(F)F ZINC000449416914 388199872 /nfs/dbraw/zinc/19/98/72/388199872.db2.gz WFSZCAPZJSHHON-MNOVXSKESA-N 0 1 219.319 3.755 20 30 BHEDMN C=CCC[C@H](CCC)N[C@@H](C)C(C)(F)F ZINC000449416915 388200148 /nfs/dbraw/zinc/20/01/48/388200148.db2.gz WFSZCAPZJSHHON-QWRGUYRKSA-N 0 1 219.319 3.755 20 30 BHEDMN C=CCC[C@@H](CCC)N[C@@H](C)C(C)(F)F ZINC000449416916 388199499 /nfs/dbraw/zinc/19/94/99/388199499.db2.gz WFSZCAPZJSHHON-WDEREUQCSA-N 0 1 219.319 3.755 20 30 BHEDMN CCCN(Cc1ccccc1)CC1(C#N)CCC1 ZINC000450217242 202099681 /nfs/dbraw/zinc/09/96/81/202099681.db2.gz QSOGPZPRFGNYPN-UHFFFAOYSA-N 0 1 242.366 3.592 20 30 BHEDMN CC(C)[C@H](NCC1(C#N)CCC1)c1ccccc1 ZINC000450241474 202107508 /nfs/dbraw/zinc/10/75/08/202107508.db2.gz JDWJTFSZDDVASL-HNNXBMFYSA-N 0 1 242.366 3.667 20 30 BHEDMN CC(C)[C@@H](NCC1(C#N)CCC1)c1ccccc1 ZINC000450241475 202105394 /nfs/dbraw/zinc/10/53/94/202105394.db2.gz JDWJTFSZDDVASL-OAHLLOKOSA-N 0 1 242.366 3.667 20 30 BHEDMN CCN(Cc1ccccc1C)CC1(C#N)CCC1 ZINC000450246190 202106000 /nfs/dbraw/zinc/10/60/00/202106000.db2.gz UAFHOTCLVZREPX-UHFFFAOYSA-N 0 1 242.366 3.511 20 30 BHEDMN CC(C)N(Cc1ccccc1)CC1(C#N)CCC1 ZINC000450257062 202111772 /nfs/dbraw/zinc/11/17/72/202111772.db2.gz JKSIKMHLTSKSJX-UHFFFAOYSA-N 0 1 242.366 3.591 20 30 BHEDMN Cc1ccc([C@H](C)N(C)CC2(C#N)CCC2)cc1 ZINC000450259820 202110372 /nfs/dbraw/zinc/11/03/72/202110372.db2.gz ACXIQDNQQGJODM-AWEZNQCLSA-N 0 1 242.366 3.682 20 30 BHEDMN Cc1ccc([C@@H](C)N(C)CC2(C#N)CCC2)cc1 ZINC000450259821 202112022 /nfs/dbraw/zinc/11/20/22/202112022.db2.gz ACXIQDNQQGJODM-CQSZACIVSA-N 0 1 242.366 3.682 20 30 BHEDMN Cc1ccccc1[C@H](C)N(C)CC1(C#N)CCC1 ZINC000450286158 202119007 /nfs/dbraw/zinc/11/90/07/202119007.db2.gz NHPZOUVTKMHMBS-AWEZNQCLSA-N 0 1 242.366 3.682 20 30 BHEDMN Cc1ccccc1[C@@H](C)N(C)CC1(C#N)CCC1 ZINC000450286160 202119360 /nfs/dbraw/zinc/11/93/60/202119360.db2.gz NHPZOUVTKMHMBS-CQSZACIVSA-N 0 1 242.366 3.682 20 30 BHEDMN C[C@H](C#N)CN(CCC1=CCCCC1)C1CC1 ZINC000450620322 202213109 /nfs/dbraw/zinc/21/31/09/202213109.db2.gz YKJSUMZPHLAVEU-CYBMUJFWSA-N 0 1 232.371 3.501 20 30 BHEDMN C[C@@H](C#N)CN(CCC1=CCCCC1)C1CC1 ZINC000450620333 388257334 /nfs/dbraw/zinc/25/73/34/388257334.db2.gz YKJSUMZPHLAVEU-ZDUSSCGKSA-N 0 1 232.371 3.501 20 30 BHEDMN CC[C@H](NCC1(C#N)CCC1)c1ccc(C)cc1 ZINC000450657774 202229416 /nfs/dbraw/zinc/22/94/16/202229416.db2.gz AOJPEPHQEYXZGU-HNNXBMFYSA-N 0 1 242.366 3.730 20 30 BHEDMN CC[C@@H](NCC1(C#N)CCC1)c1ccc(C)cc1 ZINC000450657775 202228388 /nfs/dbraw/zinc/22/83/88/202228388.db2.gz AOJPEPHQEYXZGU-OAHLLOKOSA-N 0 1 242.366 3.730 20 30 BHEDMN CCC[C@H](NCC1(C#N)CCC1)c1ccccc1 ZINC000450661985 202231454 /nfs/dbraw/zinc/23/14/54/202231454.db2.gz PCDGIOXKOTZTGW-HNNXBMFYSA-N 0 1 242.366 3.811 20 30 BHEDMN CCC[C@@H](NCC1(C#N)CCC1)c1ccccc1 ZINC000450661987 398165445 /nfs/dbraw/zinc/16/54/45/398165445.db2.gz PCDGIOXKOTZTGW-OAHLLOKOSA-N 0 1 242.366 3.811 20 30 BHEDMN CCc1ccc([C@@H](C)NCC2(C#N)CCC2)cc1 ZINC000450666138 202230621 /nfs/dbraw/zinc/23/06/21/202230621.db2.gz XHTDRBVDUZRRHJ-CYBMUJFWSA-N 0 1 242.366 3.593 20 30 BHEDMN CCc1ccc([C@H](C)NCC2(C#N)CCC2)cc1 ZINC000450666144 202230136 /nfs/dbraw/zinc/23/01/36/202230136.db2.gz XHTDRBVDUZRRHJ-ZDUSSCGKSA-N 0 1 242.366 3.593 20 30 BHEDMN Cc1cc([C@@H](C)NCC2(C#N)CCC2)c(C)s1 ZINC000450667669 202229811 /nfs/dbraw/zinc/22/98/11/202229811.db2.gz LJWNTVYXQALLGC-LLVKDONJSA-N 0 1 248.395 3.709 20 30 BHEDMN Cc1cc([C@H](C)NCC2(C#N)CCC2)c(C)s1 ZINC000450667870 202230265 /nfs/dbraw/zinc/23/02/65/202230265.db2.gz LJWNTVYXQALLGC-NSHDSACASA-N 0 1 248.395 3.709 20 30 BHEDMN Cc1ccc([C@H](C)NCC2(C#N)CCC2)cc1C ZINC000450668625 202231568 /nfs/dbraw/zinc/23/15/68/202231568.db2.gz OFXIVLYYCHXPAR-AWEZNQCLSA-N 0 1 242.366 3.648 20 30 BHEDMN Cc1ccc([C@@H](C)NCC2(C#N)CCC2)cc1C ZINC000450668626 202230413 /nfs/dbraw/zinc/23/04/13/202230413.db2.gz OFXIVLYYCHXPAR-CQSZACIVSA-N 0 1 242.366 3.648 20 30 BHEDMN Cc1ccc([C@H](C)NCC2(C#N)CCC2)c(C)c1 ZINC000450669367 202230218 /nfs/dbraw/zinc/23/02/18/202230218.db2.gz QETPDILCCFOZTK-AWEZNQCLSA-N 0 1 242.366 3.648 20 30 BHEDMN Cc1ccc([C@@H](C)NCC2(C#N)CCC2)c(C)c1 ZINC000450669368 202230635 /nfs/dbraw/zinc/23/06/35/202230635.db2.gz QETPDILCCFOZTK-CQSZACIVSA-N 0 1 242.366 3.648 20 30 BHEDMN Cc1cccc(C(C)(C)NCC2(C#N)CCC2)c1 ZINC000450669511 202230360 /nfs/dbraw/zinc/23/03/60/202230360.db2.gz BVQLPNUNVKPXOR-UHFFFAOYSA-N 0 1 242.366 3.514 20 30 BHEDMN Cc1cccc([C@H](C)NCC2(C#N)CCC2)c1C ZINC000450673332 202232293 /nfs/dbraw/zinc/23/22/93/202232293.db2.gz OWHMLDJWFNPGCI-AWEZNQCLSA-N 0 1 242.366 3.648 20 30 BHEDMN Cc1cccc([C@@H](C)NCC2(C#N)CCC2)c1C ZINC000450673333 202232749 /nfs/dbraw/zinc/23/27/49/202232749.db2.gz OWHMLDJWFNPGCI-CQSZACIVSA-N 0 1 242.366 3.648 20 30 BHEDMN Cc1cc(C)cc([C@H](C)NCC2(C#N)CCC2)c1 ZINC000450683890 711944383 /nfs/dbraw/zinc/94/43/83/711944383.db2.gz RBILYOYRYXFFBE-AWEZNQCLSA-N 0 1 242.366 3.648 20 30 BHEDMN Cc1cc(C)cc([C@@H](C)NCC2(C#N)CCC2)c1 ZINC000450683891 711944087 /nfs/dbraw/zinc/94/40/87/711944087.db2.gz RBILYOYRYXFFBE-CQSZACIVSA-N 0 1 242.366 3.648 20 30 BHEDMN Cc1cccc(C)c1[C@H](C)NCC1(C#N)CCC1 ZINC000450747902 202252834 /nfs/dbraw/zinc/25/28/34/202252834.db2.gz RBVFZAVIQDMMGE-AWEZNQCLSA-N 0 1 242.366 3.648 20 30 BHEDMN Cc1cccc(C)c1[C@@H](C)NCC1(C#N)CCC1 ZINC000450747903 202253855 /nfs/dbraw/zinc/25/38/55/202253855.db2.gz RBVFZAVIQDMMGE-CQSZACIVSA-N 0 1 242.366 3.648 20 30 BHEDMN CN(CC/C=C\c1ccccc1)CC(C)(C)C#N ZINC000451064870 202344038 /nfs/dbraw/zinc/34/40/38/202344038.db2.gz PYNKKEPSIUFSPB-XFFZJAGNSA-N 0 1 242.366 3.571 20 30 BHEDMN CN(CC/C=C/c1ccccc1)CC(C)(C)C#N ZINC000451064871 202342531 /nfs/dbraw/zinc/34/25/31/202342531.db2.gz PYNKKEPSIUFSPB-YRNVUSSQSA-N 0 1 242.366 3.571 20 30 BHEDMN Cc1ccccc1C(C)(C)NCC1(C#N)CCC1 ZINC000451074671 202347512 /nfs/dbraw/zinc/34/75/12/202347512.db2.gz XQFIDKMZYTYZTL-UHFFFAOYSA-N 0 1 242.366 3.514 20 30 BHEDMN N#CCCCCN1CC2(CCC2)[C@@H]1c1ccco1 ZINC000451847785 388300381 /nfs/dbraw/zinc/30/03/81/388300381.db2.gz YNZIAYOQCSELQR-AWEZNQCLSA-N 0 1 244.338 3.500 20 30 BHEDMN N#CCCCCN1CC2(CCC2)[C@H]1c1ccco1 ZINC000451847787 388300484 /nfs/dbraw/zinc/30/04/84/388300484.db2.gz YNZIAYOQCSELQR-CQSZACIVSA-N 0 1 244.338 3.500 20 30 BHEDMN C=C(CC)CN1CC2(CCC2)[C@@H]1c1ccco1 ZINC000451856358 388301008 /nfs/dbraw/zinc/30/10/08/388301008.db2.gz PPCQTCPSWVVXCP-AWEZNQCLSA-N 0 1 231.339 3.773 20 30 BHEDMN C=C(CC)CN1CC2(CCC2)[C@H]1c1ccco1 ZINC000451856359 388300964 /nfs/dbraw/zinc/30/09/64/388300964.db2.gz PPCQTCPSWVVXCP-CQSZACIVSA-N 0 1 231.339 3.773 20 30 BHEDMN C=CCC[N@@H+]1CCC[C@H]1c1ccc(F)cc1F ZINC000451964227 387690243 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C=C(Cl)CN1CC[C@@H](c2ccccc2)[C@H]1C ZINC000751775882 585236267 /nfs/dbraw/zinc/23/62/67/585236267.db2.gz IXIPFKKRUVWHCD-TZMCWYRMSA-N 0 1 235.758 3.617 20 30 BHEDMN CCc1ccc(C(C)N=Nc2ccccc2F)o1 ZINC000752160817 585243466 /nfs/dbraw/zinc/24/34/66/585243466.db2.gz MMJJPKFUHKFQIR-UHFFFAOYSA-N 0 1 246.285 3.817 20 30 BHEDMN CCCCCCC[N@@H+](C)Cc1cccc(C)n1 ZINC000752298254 585244808 /nfs/dbraw/zinc/24/48/08/585244808.db2.gz MDPWLXDDGKLVHE-UHFFFAOYSA-N 0 1 234.387 3.792 20 30 BHEDMN C#CCNC(c1cccc(C)c1)c1cccc(C)c1 ZINC000754315976 585282213 /nfs/dbraw/zinc/28/22/13/585282213.db2.gz UUOIDCRKLLASLM-UHFFFAOYSA-N 0 1 249.357 3.616 20 30 BHEDMN CCCCCCCCN(C[C@@H](C)C#N)C1CC1 ZINC000754370022 585283228 /nfs/dbraw/zinc/28/32/28/585283228.db2.gz ASYHACPOTQXELW-AWEZNQCLSA-N 0 1 236.403 3.971 20 30 BHEDMN CCCCCCCCN(C[C@H](C)C#N)C1CC1 ZINC000754370031 585283172 /nfs/dbraw/zinc/28/31/72/585283172.db2.gz ASYHACPOTQXELW-CQSZACIVSA-N 0 1 236.403 3.971 20 30 BHEDMN CCCCCCCN(C[C@H](C)C#N)C1CC1 ZINC000754371133 585283276 /nfs/dbraw/zinc/28/32/76/585283276.db2.gz IPAWVCMWAMBBOT-CYBMUJFWSA-N 0 1 222.376 3.581 20 30 BHEDMN CCCCCCCN(C[C@@H](C)C#N)C1CC1 ZINC000754371134 585283248 /nfs/dbraw/zinc/28/32/48/585283248.db2.gz IPAWVCMWAMBBOT-ZDUSSCGKSA-N 0 1 222.376 3.581 20 30 BHEDMN C=C(Cl)CN(C)[C@H]1CCCc2ccccc21 ZINC000755079403 585294311 /nfs/dbraw/zinc/29/43/11/585294311.db2.gz DPVXXUJWOOZMLE-AWEZNQCLSA-N 0 1 235.758 3.748 20 30 BHEDMN C=C(Cl)CN(C)[C@@H]1CCCc2ccccc21 ZINC000755079404 585294452 /nfs/dbraw/zinc/29/44/52/585294452.db2.gz DPVXXUJWOOZMLE-CQSZACIVSA-N 0 1 235.758 3.748 20 30 BHEDMN Cc1cccc(C)c1CN=Nc1ccccc1F ZINC000755629244 585302800 /nfs/dbraw/zinc/30/28/00/585302800.db2.gz PPRLDVFABPBEJH-UHFFFAOYSA-N 0 1 242.297 3.889 20 30 BHEDMN CC(=NNc1cc(C)ccn1)c1sccc1C ZINC000755900622 585309905 /nfs/dbraw/zinc/30/99/05/585309905.db2.gz MMBSXUQECKIXBA-UHFFFAOYSA-N 0 1 245.351 3.596 20 30 BHEDMN C#CC[C@H](NCc1ccsc1)c1ccccc1 ZINC000756996561 585326309 /nfs/dbraw/zinc/32/63/09/585326309.db2.gz 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20 30 BHEDMN Cc1ccc(C(=O)/C=C/c2cccs2)c(O)c1 ZINC000757475349 585338457 /nfs/dbraw/zinc/33/84/57/585338457.db2.gz JFIZGILHGCWWHY-FNORWQNLSA-N 0 1 244.315 3.658 20 30 BHEDMN Cc1ccc(F)c(N=NCc2ccccc2)c1 ZINC000759651825 585377993 /nfs/dbraw/zinc/37/79/93/585377993.db2.gz CRTXXJYTTDFLQD-UHFFFAOYSA-N 0 1 228.270 3.580 20 30 BHEDMN Cc1ccc(F)c(N=NC(C)c2ccco2)c1 ZINC000759652360 585377985 /nfs/dbraw/zinc/37/79/85/585377985.db2.gz HRRBONLPTBJMNA-UHFFFAOYSA-N 0 1 232.258 3.563 20 30 BHEDMN CC(=NNc1cc(C)ccc1F)c1ccccc1 ZINC000759664419 585378340 /nfs/dbraw/zinc/37/83/40/585378340.db2.gz KMPNDZXNUQAGEN-UHFFFAOYSA-N 0 1 242.297 3.970 20 30 BHEDMN Cc1ccc(C(C)N=Nc2cc(C)ccc2F)o1 ZINC000759664773 585378334 /nfs/dbraw/zinc/37/83/34/585378334.db2.gz CAWNTIFEANECPU-UHFFFAOYSA-N 0 1 246.285 3.872 20 30 BHEDMN Cc1ccc(F)c(N=NCc2ccccc2C)c1 ZINC000759667662 585378268 /nfs/dbraw/zinc/37/82/68/585378268.db2.gz UASFHTZIIROYLB-UHFFFAOYSA-N 0 1 242.297 3.889 20 30 BHEDMN Cc1cc(CN=Nc2cc(C)ccn2)c(C)s1 ZINC000760260107 585387961 /nfs/dbraw/zinc/38/79/61/585387961.db2.gz KJVXXYBALDPPOT-UHFFFAOYSA-N 0 1 245.351 3.514 20 30 BHEDMN Cc1cc(C)c(C=NNc2cc(C)ccc2F)[nH]1 ZINC000760260184 585388053 /nfs/dbraw/zinc/38/80/53/585388053.db2.gz LDVHUUXLJLVBRB-UHFFFAOYSA-N 0 1 245.301 3.525 20 30 BHEDMN C#CCNC(c1ccccc1C)c1ccccc1C ZINC000760575124 712410632 /nfs/dbraw/zinc/41/06/32/712410632.db2.gz FIRUTIGIAPGVBF-UHFFFAOYSA-N 0 1 249.357 3.616 20 30 BHEDMN C#CCCN1CCCC[C@H]1c1ccc(F)cc1F ZINC000760860854 585400316 /nfs/dbraw/zinc/40/03/16/585400316.db2.gz SLZIWNIOYYTZSJ-HNNXBMFYSA-N 0 1 249.304 3.515 20 30 BHEDMN C#CCCN1CCCC[C@@H]1c1ccc(F)cc1F ZINC000760860856 585400406 /nfs/dbraw/zinc/40/04/06/585400406.db2.gz SLZIWNIOYYTZSJ-OAHLLOKOSA-N 0 1 249.304 3.515 20 30 BHEDMN C=C(Cl)CN1CCCC[C@H]1c1ccccc1 ZINC000762635158 585434583 /nfs/dbraw/zinc/43/45/83/585434583.db2.gz RNQOXEKDXOCFEA-AWEZNQCLSA-N 0 1 235.758 3.966 20 30 BHEDMN C=C(Cl)CN1CCCC[C@@H]1c1ccccc1 ZINC000762635160 585434481 /nfs/dbraw/zinc/43/44/81/585434481.db2.gz RNQOXEKDXOCFEA-CQSZACIVSA-N 0 1 235.758 3.966 20 30 BHEDMN C#CCCN([C@H](C)c1ccccc1Cl)C1CC1 ZINC000764234486 585462199 /nfs/dbraw/zinc/46/21/99/585462199.db2.gz RABFBMJHMDEZQO-GFCCVEGCSA-N 0 1 247.769 3.889 20 30 BHEDMN C#CCCN([C@@H](C)c1ccccc1Cl)C1CC1 ZINC000764234489 585462328 /nfs/dbraw/zinc/46/23/28/585462328.db2.gz RABFBMJHMDEZQO-LBPRGKRZSA-N 0 1 247.769 3.889 20 30 BHEDMN C#CCCN1Cc2ccccc2-c2ccccc2C1 ZINC000764236690 585462300 /nfs/dbraw/zinc/46/23/00/585462300.db2.gz XVOQPONUBSMTRD-UHFFFAOYSA-N 0 1 247.341 3.693 20 30 BHEDMN CC#CCCN1CCC[C@H]1c1ccc(F)c(F)c1 ZINC000764961163 644660619 /nfs/dbraw/zinc/66/06/19/644660619.db2.gz RHRSEZRPPFPWCT-HNNXBMFYSA-N 0 1 249.304 3.515 20 30 BHEDMN CC#CCCN1CCC[C@@H]1c1ccc(F)c(F)c1 ZINC000764961164 644660561 /nfs/dbraw/zinc/66/05/61/644660561.db2.gz RHRSEZRPPFPWCT-OAHLLOKOSA-N 0 1 249.304 3.515 20 30 BHEDMN C=CC[C@@H](N[C@@H](C)c1ccco1)c1ccncc1 ZINC000766017816 585496023 /nfs/dbraw/zinc/49/60/23/585496023.db2.gz DWWSGSPFCPEDSY-GXTWGEPZSA-N 0 1 242.322 3.643 20 30 BHEDMN C=CC[C@H](N[C@@H](C)c1ccco1)c1ccncc1 ZINC000766017821 585496020 /nfs/dbraw/zinc/49/60/20/585496020.db2.gz DWWSGSPFCPEDSY-JSGCOSHPSA-N 0 1 242.322 3.643 20 30 BHEDMN C=CC[C@H](N[C@H](C)c1ccco1)c1ccncc1 ZINC000766017822 585496155 /nfs/dbraw/zinc/49/61/55/585496155.db2.gz DWWSGSPFCPEDSY-OCCSQVGLSA-N 0 1 242.322 3.643 20 30 BHEDMN C=CC[C@@H](N[C@H](C)c1ccco1)c1ccncc1 ZINC000766017824 585496050 /nfs/dbraw/zinc/49/60/50/585496050.db2.gz DWWSGSPFCPEDSY-TZMCWYRMSA-N 0 1 242.322 3.643 20 30 BHEDMN C=CC[C@H](N[C@H](C)c1ccoc1)c1ccncc1 ZINC000766022869 585496340 /nfs/dbraw/zinc/49/63/40/585496340.db2.gz YEUOIYXUQDMBDW-DOMZBBRYSA-N 0 1 242.322 3.643 20 30 BHEDMN C=CC[C@@H](N[C@H](C)c1ccoc1)c1ccncc1 ZINC000766022870 585496238 /nfs/dbraw/zinc/49/62/38/585496238.db2.gz YEUOIYXUQDMBDW-IUODEOHRSA-N 0 1 242.322 3.643 20 30 BHEDMN C=CC[C@@H](N[C@@H](C)c1ccoc1)c1ccncc1 ZINC000766022871 585496227 /nfs/dbraw/zinc/49/62/27/585496227.db2.gz YEUOIYXUQDMBDW-SWLSCSKDSA-N 0 1 242.322 3.643 20 30 BHEDMN C=CC[C@H](N[C@@H](C)c1ccoc1)c1ccncc1 ZINC000766022872 585496319 /nfs/dbraw/zinc/49/63/19/585496319.db2.gz YEUOIYXUQDMBDW-WFASDCNBSA-N 0 1 242.322 3.643 20 30 BHEDMN C=C(Cl)CN(CCC)CCc1cccs1 ZINC000766930740 585512026 /nfs/dbraw/zinc/51/20/26/585512026.db2.gz DQMYZHXPVFZXKN-UHFFFAOYSA-N 0 1 243.803 3.755 20 30 BHEDMN CCC(N=Nc1cccc(C#N)c1)c1ccccc1 ZINC000767336421 585516830 /nfs/dbraw/zinc/51/68/30/585516830.db2.gz MRVJELIZFQRJPY-UHFFFAOYSA-N 0 1 249.317 3.784 20 30 BHEDMN Cc1ccoc1C(C)N=Nc1ccccc1F ZINC000767768304 585525803 /nfs/dbraw/zinc/52/58/03/585525803.db2.gz XGRWJDMFHQZQJH-UHFFFAOYSA-N 0 1 232.258 3.563 20 30 BHEDMN Cc1ccoc1C(C)N=Nc1cc(C)ccc1F ZINC000767792669 585526237 /nfs/dbraw/zinc/52/62/37/585526237.db2.gz OOPHNYJZIZYUKX-UHFFFAOYSA-N 0 1 246.285 3.872 20 30 BHEDMN Cc1cccc(CN(CCC#N)CC(C)C)c1C ZINC000768154436 585533264 /nfs/dbraw/zinc/53/32/64/585533264.db2.gz SXFFUVXEMCHFIM-UHFFFAOYSA-N 0 1 244.382 3.675 20 30 BHEDMN C=CC[N@@H+](Cc1coc2ccccc12)C(C)C ZINC000768546658 585540019 /nfs/dbraw/zinc/54/00/19/585540019.db2.gz BWCGRZXEKIDKKN-UHFFFAOYSA-N 0 1 229.323 3.829 20 30 BHEDMN C=CC[N@@H+](C/C=C/c1ccc(F)cc1)C(C)C ZINC000768546661 585539909 /nfs/dbraw/zinc/53/99/09/585539909.db2.gz BXCGWZSLJZSOAD-AATRIKPKSA-N 0 1 233.330 3.735 20 30 BHEDMN C=CC[N@@H+](Cc1ccc(F)cc1C)C(C)C ZINC000768546676 585540121 /nfs/dbraw/zinc/54/01/21/585540121.db2.gz CGFWOAGOVNEGTR-UHFFFAOYSA-N 0 1 221.319 3.531 20 30 BHEDMN C=CCN(Cc1cc(C)ccc1F)C(C)C ZINC000768546733 585540058 /nfs/dbraw/zinc/54/00/58/585540058.db2.gz DIXJRGVDSUUWPI-UHFFFAOYSA-N 0 1 221.319 3.531 20 30 BHEDMN C=CC[N@@H+](Cc1cc(C)ccc1F)C(C)C ZINC000768546733 585540057 /nfs/dbraw/zinc/54/00/57/585540057.db2.gz DIXJRGVDSUUWPI-UHFFFAOYSA-N 0 1 221.319 3.531 20 30 BHEDMN C=CCOc1ccc(C[N@H+](CC=C)C(C)C)cc1 ZINC000768546958 585539871 /nfs/dbraw/zinc/53/98/71/585539871.db2.gz FXQWPNUHGNMVMR-UHFFFAOYSA-N 0 1 245.366 3.648 20 30 BHEDMN C=CC[N@H+](Cc1ccc(CC)s1)C(C)C ZINC000768547378 585539819 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/nfs/dbraw/zinc/57/76/39/586577639.db2.gz NRUQGDFSEKTUGC-UHFFFAOYSA-N 0 1 228.270 3.662 20 30 BHEDMN Cc1ccc(CN=Nc2ccccc2F)cc1 ZINC000812459262 586577725 /nfs/dbraw/zinc/57/77/25/586577725.db2.gz UXBHXCQRPIHWJI-UHFFFAOYSA-N 0 1 228.270 3.580 20 30 BHEDMN CC(N=Nc1ccccc1F)c1cccs1 ZINC000812459281 586577574 /nfs/dbraw/zinc/57/75/74/586577574.db2.gz VPASVGJZHQZRCP-UHFFFAOYSA-N 0 1 234.299 3.723 20 30 BHEDMN Cc1cccc(CN=Nc2ccccc2F)c1 ZINC000812459301 586577523 /nfs/dbraw/zinc/57/75/23/586577523.db2.gz WLFFHEBDXVVRLR-UHFFFAOYSA-N 0 1 228.270 3.580 20 30 BHEDMN Fc1ccccc1N=NCc1ccc(Cl)cc1 ZINC000812459306 586577266 /nfs/dbraw/zinc/57/72/66/586577266.db2.gz WTDMSBZPLTULPJ-UHFFFAOYSA-N 0 1 248.688 3.925 20 30 BHEDMN Cc1ccccc1CN=Nc1ccccc1F ZINC000812459424 586577594 /nfs/dbraw/zinc/57/75/94/586577594.db2.gz YVFNRJHBSCJGSC-UHFFFAOYSA-N 0 1 228.270 3.580 20 30 BHEDMN Fc1ccccc1NN=C1CCc2ccccc21 ZINC000812459439 586577753 /nfs/dbraw/zinc/57/77/53/586577753.db2.gz ZLKWUIABQOQVRG-UHFFFAOYSA-N 0 1 240.281 3.588 20 30 BHEDMN Cc1ccc(CN=Nc2ccccc2F)c(C)c1 ZINC000812459445 586577690 /nfs/dbraw/zinc/57/76/90/586577690.db2.gz ZUMHPGGDNMSFML-UHFFFAOYSA-N 0 1 242.297 3.889 20 30 BHEDMN CC(=NNc1ccccc1F)c1ccccc1C ZINC000812459472 586577535 /nfs/dbraw/zinc/57/75/35/586577535.db2.gz AUTUOJLDHPEPBO-UHFFFAOYSA-N 0 1 242.297 3.970 20 30 BHEDMN CC(=NNc1ccccc1F)c1cccc(C)c1 ZINC000812460849 586577839 /nfs/dbraw/zinc/57/78/39/586577839.db2.gz WPGPTPPQFGDKKN-UHFFFAOYSA-N 0 1 242.297 3.970 20 30 BHEDMN CCC(=NNc1ccccc1F)c1ccco1 ZINC000814789907 586633972 /nfs/dbraw/zinc/63/39/72/586633972.db2.gz NQXGZNDIHQFESW-UHFFFAOYSA-N 0 1 232.258 3.645 20 30 BHEDMN CCC(N=Nc1ccc(Cl)nc1)c1ccco1 ZINC000814859463 586639812 /nfs/dbraw/zinc/63/98/12/586639812.db2.gz VUOBKHSYIFWNEB-UHFFFAOYSA-N 0 1 249.701 3.554 20 30 BHEDMN CCC(=NNc1cc(C)ccc1F)c1ccco1 ZINC000814872022 586641138 /nfs/dbraw/zinc/64/11/38/586641138.db2.gz BKNFQWWSLWJEHW-UHFFFAOYSA-N 0 1 246.285 3.953 20 30 BHEDMN CCC(=NNc1c(C)cccc1F)c1ccco1 ZINC000814904937 586647506 /nfs/dbraw/zinc/64/75/06/586647506.db2.gz GIJPXHHTUNGSPU-UHFFFAOYSA-N 0 1 246.285 3.953 20 30 BHEDMN CCC(=NOC1CCCCC1)c1cccc(N)c1 ZINC000814910588 586649145 /nfs/dbraw/zinc/64/91/45/586649145.db2.gz XZWIXGFYTQEMAV-UHFFFAOYSA-N 0 1 246.354 3.732 20 30 BHEDMN C=CC[C@@H](C)[NH2+]Cc1ccc2ccccc2c1[O-] ZINC000816550372 586739740 /nfs/dbraw/zinc/73/97/40/586739740.db2.gz PEQZDIPLVRHKLQ-GFCCVEGCSA-N 0 1 241.334 3.600 20 30 BHEDMN C=CC[C@H](C)[NH2+]Cc1ccc2ccccc2c1[O-] ZINC000816550373 586740082 /nfs/dbraw/zinc/74/00/82/586740082.db2.gz PEQZDIPLVRHKLQ-LBPRGKRZSA-N 0 1 241.334 3.600 20 30 BHEDMN C=C(C)C[N@H+](C)Cc1ccc2ccccc2c1[O-] ZINC000816564970 586741198 /nfs/dbraw/zinc/74/11/98/586741198.db2.gz XBZCGFSYIAOXRO-UHFFFAOYSA-N 0 1 241.334 3.553 20 30 BHEDMN C=C(C)C[N@@H+](C)Cc1ccc2ccccc2c1[O-] ZINC000816564970 586741195 /nfs/dbraw/zinc/74/11/95/586741195.db2.gz XBZCGFSYIAOXRO-UHFFFAOYSA-N 0 1 241.334 3.553 20 30 BHEDMN C=CCC[N@H+](C)Cc1ccc2ccccc2c1[O-] ZINC000816588417 586743326 /nfs/dbraw/zinc/74/33/26/586743326.db2.gz NUNDBUKGFFWNFX-UHFFFAOYSA-N 0 1 241.334 3.553 20 30 BHEDMN C=CCC[N@@H+](C)Cc1ccc2ccccc2c1[O-] ZINC000816588417 586743323 /nfs/dbraw/zinc/74/33/23/586743323.db2.gz NUNDBUKGFFWNFX-UHFFFAOYSA-N 0 1 241.334 3.553 20 30 BHEDMN C=CCCC[NH2+]Cc1ccc2ccccc2c1[O-] ZINC000816594613 586743249 /nfs/dbraw/zinc/74/32/49/586743249.db2.gz KFJIONIUTGRQED-UHFFFAOYSA-N 0 1 241.334 3.601 20 30 BHEDMN CCCCCCC[C@@H](C)NC(CF)CF ZINC000824554615 587275703 /nfs/dbraw/zinc/27/57/03/587275703.db2.gz INHTUUUSAGKIPC-LLVKDONJSA-N 0 1 221.335 3.633 20 30 BHEDMN CCCCCCC[C@H](C)NC(CF)CF ZINC000824554616 587275788 /nfs/dbraw/zinc/27/57/88/587275788.db2.gz INHTUUUSAGKIPC-NSHDSACASA-N 0 1 221.335 3.633 20 30 BHEDMN C=C(C)CC[NH2+]Cc1ccc2ccccc2c1[O-] ZINC000824750481 587285558 /nfs/dbraw/zinc/28/55/58/587285558.db2.gz KZVGXSBPPWDDOZ-UHFFFAOYSA-N 0 1 241.334 3.601 20 30 BHEDMN C=C(CC)C[NH2+]Cc1ccc2ccccc2c1[O-] ZINC000825221661 587309970 /nfs/dbraw/zinc/30/99/70/587309970.db2.gz VLZQDWLKVFMUFT-UHFFFAOYSA-N 0 1 241.334 3.601 20 30 BHEDMN CC(C)c1ccccc1CN1CC[C@@](C)(C#N)C1 ZINC000827650503 645082448 /nfs/dbraw/zinc/08/24/48/645082448.db2.gz QXUSLLOAZLFJBX-INIZCTEOSA-N 0 1 242.366 3.546 20 30 BHEDMN CC(C)c1ccccc1CN1CC[C@](C)(C#N)C1 ZINC000827650515 645083348 /nfs/dbraw/zinc/08/33/48/645083348.db2.gz QXUSLLOAZLFJBX-MRXNPFEDSA-N 0 1 242.366 3.546 20 30 BHEDMN Cc1ccc(C)c([C@H](C)NCC2(C#N)CCC2)c1 ZINC000828095485 587419518 /nfs/dbraw/zinc/41/95/18/587419518.db2.gz PMPHDNNAJVCDRI-AWEZNQCLSA-N 0 1 242.366 3.648 20 30 BHEDMN Cc1ccc(C)c([C@@H](C)NCC2(C#N)CCC2)c1 ZINC000828095486 587419192 /nfs/dbraw/zinc/41/91/92/587419192.db2.gz PMPHDNNAJVCDRI-CQSZACIVSA-N 0 1 242.366 3.648 20 30 BHEDMN C=C(Cl)CN[C@H](CC)c1csc(C)c1 ZINC000830811321 587571496 /nfs/dbraw/zinc/57/14/96/587571496.db2.gz BGMLOSIAECXBRD-LLVKDONJSA-N 0 1 229.776 3.850 20 30 BHEDMN C=C(Cl)CN[C@@H](CC)c1csc(C)c1 ZINC000830811322 587571116 /nfs/dbraw/zinc/57/11/16/587571116.db2.gz BGMLOSIAECXBRD-NSHDSACASA-N 0 1 229.776 3.850 20 30 BHEDMN C=C(C)CC[NH2+][C@@H](C)c1cc(Cl)ccc1[O-] ZINC000834882536 587769453 /nfs/dbraw/zinc/76/94/53/587769453.db2.gz RMCUUONEDMGNNT-JTQLQIEISA-N 0 1 239.746 3.662 20 30 BHEDMN C=C(C)CC[NH2+][C@H](C)c1cc(Cl)ccc1[O-] ZINC000834882538 587769264 /nfs/dbraw/zinc/76/92/64/587769264.db2.gz RMCUUONEDMGNNT-SNVBAGLBSA-N 0 1 239.746 3.662 20 30 BHEDMN C=C(CC)C[NH2+][C@@H](C)c1cc(Cl)ccc1[O-] ZINC000834903469 587770068 /nfs/dbraw/zinc/77/00/68/587770068.db2.gz PQUOPDCSTHXGOU-JTQLQIEISA-N 0 1 239.746 3.662 20 30 BHEDMN C=C(CC)C[NH2+][C@H](C)c1cc(Cl)ccc1[O-] ZINC000834903471 587769859 /nfs/dbraw/zinc/76/98/59/587769859.db2.gz PQUOPDCSTHXGOU-SNVBAGLBSA-N 0 1 239.746 3.662 20 30 BHEDMN Cc1c(Cl)cccc1NNC=C1CC1(F)F ZINC000834940515 641742487 /nfs/dbraw/zinc/74/24/87/641742487.db2.gz HGEOAIMTSIJDJS-MRVPVSSYSA-N 0 1 244.672 3.701 20 30 BHEDMN Cc1c(Cl)cccc1NNC=C1CC1(F)F ZINC000834940527 641742453 /nfs/dbraw/zinc/74/24/53/641742453.db2.gz HGEOAIMTSIJDJS-QMMMGPOBSA-N 0 1 244.672 3.701 20 30 BHEDMN CCc1cccc(C)c1NNC=C1CC1(F)F ZINC000834976595 584916479 /nfs/dbraw/zinc/91/64/79/584916479.db2.gz MXMSPODTIOOUQE-LLVKDONJSA-N 0 1 238.281 3.610 20 30 BHEDMN CCc1cccc(C)c1NNC=C1CC1(F)F ZINC000834976596 584916354 /nfs/dbraw/zinc/91/63/54/584916354.db2.gz MXMSPODTIOOUQE-NSHDSACASA-N 0 1 238.281 3.610 20 30 BHEDMN C=CCCCCCCCNCc1cc(C)on1 ZINC000839109225 585091718 /nfs/dbraw/zinc/09/17/18/585091718.db2.gz SJHLNBBQVJKIDB-UHFFFAOYSA-N 0 1 236.359 3.599 20 30 BHEDMN C=C(Cl)CNC1(c2ccc(F)cc2)CCC1 ZINC000839513143 585105598 /nfs/dbraw/zinc/10/55/98/585105598.db2.gz OCVOKKOCTJFJAJ-UHFFFAOYSA-N 0 1 239.721 3.547 20 30 BHEDMN C=C(Cl)CN[C@@H](CCCC#N)c1ccccc1 ZINC000839608564 585331774 /nfs/dbraw/zinc/33/17/74/585331774.db2.gz VSNWUYXGLUGEMD-AWEZNQCLSA-N 0 1 248.757 3.764 20 30 BHEDMN C=C(Cl)CN[C@H](CCCC#N)c1ccccc1 ZINC000839608570 585331824 /nfs/dbraw/zinc/33/18/24/585331824.db2.gz VSNWUYXGLUGEMD-CQSZACIVSA-N 0 1 248.757 3.764 20 30 BHEDMN CC(NNc1cccc(Cl)c1)=C1CC1(F)F ZINC000841603688 645220740 /nfs/dbraw/zinc/22/07/40/645220740.db2.gz DRIDUWRINQXGTC-JTQLQIEISA-N 0 1 244.672 3.783 20 30 BHEDMN CC(NNc1cccc(Cl)c1)=C1CC1(F)F ZINC000841603691 645220803 /nfs/dbraw/zinc/22/08/03/645220803.db2.gz DRIDUWRINQXGTC-SNVBAGLBSA-N 0 1 244.672 3.783 20 30 BHEDMN CC(NNc1ccc(Cl)cc1)=C1CC1(F)F ZINC000841605300 645221557 /nfs/dbraw/zinc/22/15/57/645221557.db2.gz VGFBVQKMXCAXSH-JTQLQIEISA-N 0 1 244.672 3.783 20 30 BHEDMN CC(NNc1ccc(Cl)cc1)=C1CC1(F)F ZINC000841605305 645223066 /nfs/dbraw/zinc/22/30/66/645223066.db2.gz VGFBVQKMXCAXSH-SNVBAGLBSA-N 0 1 244.672 3.783 20 30 BHEDMN CC(NNc1cc(C)ccc1C)=C1CC1(F)F ZINC000841612584 587959743 /nfs/dbraw/zinc/95/97/43/587959743.db2.gz MGLCWVUSVOTWLE-LLVKDONJSA-N 0 1 238.281 3.746 20 30 BHEDMN CC(NNc1cc(C)ccc1C)=C1CC1(F)F ZINC000841612586 642417183 /nfs/dbraw/zinc/41/71/83/642417183.db2.gz MGLCWVUSVOTWLE-NSHDSACASA-N 0 1 238.281 3.746 20 30 BHEDMN CC(NNc1cc(C)cc(C)c1)=C1CC1(F)F ZINC000841613223 587959536 /nfs/dbraw/zinc/95/95/36/587959536.db2.gz XJUONWAYSKPTGO-GFCCVEGCSA-N 0 1 238.281 3.746 20 30 BHEDMN CC(NNc1cc(C)cc(C)c1)=C1CC1(F)F ZINC000841613225 587959644 /nfs/dbraw/zinc/95/96/44/587959644.db2.gz XJUONWAYSKPTGO-LBPRGKRZSA-N 0 1 238.281 3.746 20 30 BHEDMN CCc1ccccc1NNC(C)=C1CC1(F)F ZINC000841617137 587960050 /nfs/dbraw/zinc/96/00/50/587960050.db2.gz FHTNDEJUZYNKOG-LLVKDONJSA-N 0 1 238.281 3.692 20 30 BHEDMN CCc1ccccc1NNC(C)=C1CC1(F)F ZINC000841617138 587960271 /nfs/dbraw/zinc/96/02/71/587960271.db2.gz FHTNDEJUZYNKOG-NSHDSACASA-N 0 1 238.281 3.692 20 30 BHEDMN CC(NNc1ccc(F)cc1C)=C1CC1(F)F ZINC000841633972 587963425 /nfs/dbraw/zinc/96/34/25/587963425.db2.gz TXLODIOFWAPLCR-JTQLQIEISA-N 0 1 242.244 3.577 20 30 BHEDMN CC(NNc1ccc(F)cc1C)=C1CC1(F)F ZINC000841633973 587963370 /nfs/dbraw/zinc/96/33/70/587963370.db2.gz TXLODIOFWAPLCR-SNVBAGLBSA-N 0 1 242.244 3.577 20 30 BHEDMN C=C(CC)C[NH2+][C@@H](C)c1ccc(Cl)cc1[O-] ZINC000841758842 587974214 /nfs/dbraw/zinc/97/42/14/587974214.db2.gz VJQRTCUDFGKBCX-JTQLQIEISA-N 0 1 239.746 3.662 20 30 BHEDMN C=C(CC)C[NH2+][C@H](C)c1ccc(Cl)cc1[O-] ZINC000841758846 587974547 /nfs/dbraw/zinc/97/45/47/587974547.db2.gz VJQRTCUDFGKBCX-SNVBAGLBSA-N 0 1 239.746 3.662 20 30 BHEDMN C=C(Cl)CN[C@H](CC(C)C)c1ccncc1 ZINC000842851639 588069971 /nfs/dbraw/zinc/06/99/71/588069971.db2.gz BIKRMWVUAASKLO-CYBMUJFWSA-N 0 1 238.762 3.511 20 30 BHEDMN C=C(Cl)CN[C@@H](CC(C)C)c1ccncc1 ZINC000842851642 588070178 /nfs/dbraw/zinc/07/01/78/588070178.db2.gz BIKRMWVUAASKLO-ZDUSSCGKSA-N 0 1 238.762 3.511 20 30 BHEDMN CC(C)c1ccccc1CNCC1(C#N)CCC1 ZINC000848918230 588420618 /nfs/dbraw/zinc/42/06/18/588420618.db2.gz SSUVALLVXBTPKV-UHFFFAOYSA-N 0 1 242.366 3.593 20 30 BHEDMN C=CCC[NH2+][C@H](CC)c1cc(Cl)ccc1[O-] ZINC000850501356 588552327 /nfs/dbraw/zinc/55/23/27/588552327.db2.gz APLDXVNQDPDICZ-GFCCVEGCSA-N 0 1 239.746 3.662 20 30 BHEDMN C=CCC[NH2+][C@@H](CC)c1cc(Cl)ccc1[O-] ZINC000850501357 588551934 /nfs/dbraw/zinc/55/19/34/588551934.db2.gz APLDXVNQDPDICZ-LBPRGKRZSA-N 0 1 239.746 3.662 20 30 BHEDMN C=CC[C@@H]1CCCN(Cc2ncc(C(C)C)o2)C1 ZINC000852408788 588681133 /nfs/dbraw/zinc/68/11/33/588681133.db2.gz AUOCZZJADHLMTH-CYBMUJFWSA-N 0 1 248.370 3.586 20 30 BHEDMN C=CC[C@H]1CCCN(Cc2ncc(C(C)C)o2)C1 ZINC000852408789 588681138 /nfs/dbraw/zinc/68/11/38/588681138.db2.gz AUOCZZJADHLMTH-ZDUSSCGKSA-N 0 1 248.370 3.586 20 30 BHEDMN C=CC[N@@H+](Cc1ccc(Cl)nc1)C(C)(C)C ZINC000852553921 588689637 /nfs/dbraw/zinc/68/96/37/588689637.db2.gz VYDFWMVTJFBJNY-UHFFFAOYSA-N 0 1 238.762 3.522 20 30 BHEDMN C=CC[N@@H+](Cc1cccc(Cl)n1)C(C)(C)C ZINC000852554109 588689769 /nfs/dbraw/zinc/68/97/69/588689769.db2.gz CISHPVRXHTWBNW-UHFFFAOYSA-N 0 1 238.762 3.522 20 30 BHEDMN C=CC[N@@H+](Cc1ccnc(Cl)c1)C(C)(C)C ZINC000852554361 588689475 /nfs/dbraw/zinc/68/94/75/588689475.db2.gz KFFOJZHILUXFAO-UHFFFAOYSA-N 0 1 238.762 3.522 20 30 BHEDMN C=CCN(Cc1cnc(Cl)s1)C(C)(C)C ZINC000852554434 588689466 /nfs/dbraw/zinc/68/94/66/588689466.db2.gz MNEUDXKDDZMYNB-UHFFFAOYSA-N 0 1 244.791 3.583 20 30 BHEDMN C=CC[N@@H+](Cc1cnc(Cl)s1)C(C)(C)C ZINC000852554434 588689465 /nfs/dbraw/zinc/68/94/65/588689465.db2.gz MNEUDXKDDZMYNB-UHFFFAOYSA-N 0 1 244.791 3.583 20 30 BHEDMN C=CCC1(NCc2ncc(C(C)C)o2)CCCC1 ZINC000852588173 588692362 /nfs/dbraw/zinc/69/23/62/588692362.db2.gz PDGYLMBCPQILAJ-UHFFFAOYSA-N 0 1 248.370 3.777 20 30 BHEDMN CC(NNc1cc(F)ccc1C)=C1CC1(F)F ZINC000853393267 588740428 /nfs/dbraw/zinc/74/04/28/588740428.db2.gz ABVBFTDGQSLVAR-JTQLQIEISA-N 0 1 242.244 3.577 20 30 BHEDMN CC(NNc1cc(F)ccc1C)=C1CC1(F)F ZINC000853393268 588740468 /nfs/dbraw/zinc/74/04/68/588740468.db2.gz ABVBFTDGQSLVAR-SNVBAGLBSA-N 0 1 242.244 3.577 20 30 BHEDMN CC(NNc1ccc(C)c(F)c1)=C1CC1(F)F ZINC000853438170 588742513 /nfs/dbraw/zinc/74/25/13/588742513.db2.gz QOJYOPJVMULJDU-JTQLQIEISA-N 0 1 242.244 3.577 20 30 BHEDMN CC(NNc1ccc(C)c(F)c1)=C1CC1(F)F ZINC000853438171 588742454 /nfs/dbraw/zinc/74/24/54/588742454.db2.gz QOJYOPJVMULJDU-SNVBAGLBSA-N 0 1 242.244 3.577 20 30 BHEDMN CCCCCCCN1Cc2ccc(O)cc2C1 ZINC000859478641 589039785 /nfs/dbraw/zinc/03/97/85/589039785.db2.gz HAJAGVCFADEGLX-UHFFFAOYSA-N 0 1 233.355 3.678 20 30 BHEDMN C=CC(C)(C)CCCN[C@H](C)c1cc(C)on1 ZINC000872099572 589869605 /nfs/dbraw/zinc/86/96/05/589869605.db2.gz CWFNJHAUKSACNV-GFCCVEGCSA-N 0 1 236.359 3.626 20 30 BHEDMN C=CC(C)(C)CCCN[C@@H](C)c1cc(C)on1 ZINC000872099573 589869310 /nfs/dbraw/zinc/86/93/10/589869310.db2.gz CWFNJHAUKSACNV-LBPRGKRZSA-N 0 1 236.359 3.626 20 30 BHEDMN C=CCCCCCCCNCc1ncc(C)o1 ZINC000877539968 590351311 /nfs/dbraw/zinc/35/13/11/590351311.db2.gz RKMKSESLHASFLY-UHFFFAOYSA-N 0 1 236.359 3.599 20 30 BHEDMN C=CC[C@@H](C)[N@@H+](C)Cc1nc2ccccc2s1 ZINC000877940362 590452735 /nfs/dbraw/zinc/45/27/35/590452735.db2.gz ACSVWWULYSGBRM-LLVKDONJSA-N 0 1 246.379 3.693 20 30 BHEDMN C=CC[C@H](C)[N@@H+](C)Cc1nc2ccccc2s1 ZINC000877940363 590453382 /nfs/dbraw/zinc/45/33/82/590453382.db2.gz ACSVWWULYSGBRM-NSHDSACASA-N 0 1 246.379 3.693 20 30 BHEDMN CCCCCCCN1CCC[C@H]1c1ncccn1 ZINC000878975174 590664816 /nfs/dbraw/zinc/66/48/16/590664816.db2.gz AMKHHHTUGAOMDD-AWEZNQCLSA-N 0 1 247.386 3.584 20 30 BHEDMN CCCCCCCN1CCC[C@@H]1c1ncccn1 ZINC000878975175 590664686 /nfs/dbraw/zinc/66/46/86/590664686.db2.gz AMKHHHTUGAOMDD-CQSZACIVSA-N 0 1 247.386 3.584 20 30 BHEDMN CCCCCCCCN[C@H](C)c1ncco1 ZINC000886532011 592248669 /nfs/dbraw/zinc/24/86/69/592248669.db2.gz BSPRBPFYWQOPAO-GFCCVEGCSA-N 0 1 224.348 3.686 20 30 BHEDMN CCCCCCCCN[C@@H](C)c1ncco1 ZINC000886532012 592249474 /nfs/dbraw/zinc/24/94/74/592249474.db2.gz BSPRBPFYWQOPAO-LBPRGKRZSA-N 0 1 224.348 3.686 20 30 BHEDMN CC[C@H](NCCC#N)c1cccc2ccccc21 ZINC000886917498 592395084 /nfs/dbraw/zinc/39/50/84/592395084.db2.gz BRDWVJYLFPYFIP-INIZCTEOSA-N 0 1 238.334 3.794 20 30 BHEDMN CC[C@@H](NCCC#N)c1cccc2ccccc21 ZINC000886917499 592395044 /nfs/dbraw/zinc/39/50/44/592395044.db2.gz BRDWVJYLFPYFIP-MRXNPFEDSA-N 0 1 238.334 3.794 20 30 BHEDMN C=C(Cl)CN1CCC(c2ccccc2)CC1 ZINC000898179605 584093313 /nfs/dbraw/zinc/09/33/13/584093313.db2.gz 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