smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[N@@H+](Cc1ccccc1)C(C)C 36438342 537800897 /nfs/dbraw/zinc/80/08/97/537800897.db2.gz WBNLTJANXNNFNG-UHFFFAOYSA-N 1 1 189.302 3.083 10 30 AGEEMO C=CC[N@H+](C)C[C@H](CC)CCCC 168945761 538179998 /nfs/dbraw/zinc/17/99/98/538179998.db2.gz GVGAKOQFBAKBSC-GFCCVEGCSA-N 1 1 183.339 3.321 10 30 AGEEMO C=CC[N@H+](C)C[C@@H](CC)CCCC 168945860 538180288 /nfs/dbraw/zinc/18/02/88/538180288.db2.gz GVGAKOQFBAKBSC-LBPRGKRZSA-N 1 1 183.339 3.321 10 30 AGEEMO C=C(C)C[N@H+](CC)CCCCC 379313065 538337408 /nfs/dbraw/zinc/33/74/08/538337408.db2.gz DTPYFULQBUPFGM-UHFFFAOYSA-N 1 1 169.312 3.075 10 30 AGEEMO C=C(CC)C[N@H+](C)[C@H](C)CCC 379326403 538347034 /nfs/dbraw/zinc/34/70/34/538347034.db2.gz HTWLTCWJKPXDDT-LLVKDONJSA-N 1 1 169.312 3.073 10 30 AGEEMO C=C(CC)C[N@H+](C)[C@@H](C)CCC 379326404 538347924 /nfs/dbraw/zinc/34/79/24/538347924.db2.gz 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538370074 /nfs/dbraw/zinc/37/00/74/538370074.db2.gz RKXWJCIATZAVHG-LBPRGKRZSA-N 1 1 183.339 3.321 10 30 AGEEMO C=C(C)C[N@H+](CC)C[C@@H](C)CCC 379376798 538371845 /nfs/dbraw/zinc/37/18/45/538371845.db2.gz VCZZYEHREJGQLT-LBPRGKRZSA-N 1 1 183.339 3.321 10 30 AGEEMO C=CC[N@@H+]1CCC[C@H]1CCCCC 379381067 538374828 /nfs/dbraw/zinc/37/48/28/538374828.db2.gz GEIALYFCBGGZTA-GFCCVEGCSA-N 1 1 181.323 3.217 10 30 AGEEMO C=CC[N@@H+]1CCC[C@@H]1CCCCC 379381068 538375406 /nfs/dbraw/zinc/37/54/06/538375406.db2.gz GEIALYFCBGGZTA-LBPRGKRZSA-N 1 1 181.323 3.217 10 30 AGEEMO C=CCCCCC[N@H+](C)CC1CC1 379383491 538378386 /nfs/dbraw/zinc/37/83/86/538378386.db2.gz GGPUZRREXHILBY-UHFFFAOYSA-N 1 1 181.323 3.075 10 30 AGEEMO C=CCCC[C@H](C)[N@H+]1CCC[C@H]1C 379401219 538391528 /nfs/dbraw/zinc/39/15/28/538391528.db2.gz KIWLFUNJBLJNHZ-NWDGAFQWSA-N 1 1 181.323 3.216 10 30 AGEEMO C=CCCC[C@H](C)[N@H+]1CCC[C@@H]1C 379401220 538392042 /nfs/dbraw/zinc/39/20/42/538392042.db2.gz KIWLFUNJBLJNHZ-RYUDHWBXSA-N 1 1 181.323 3.216 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AGEEMO C=C(C)CC[N@@H+]1CC[C@H](C)[C@@H]1CC 388577931 538433551 /nfs/dbraw/zinc/43/35/51/538433551.db2.gz COINJTPPINGFHL-RYUDHWBXSA-N 1 1 181.323 3.073 10 30 AGEEMO C=C(CC)C[N@@H+](C)Cc1cccs1 388584228 538434122 /nfs/dbraw/zinc/43/41/22/538434122.db2.gz HBGIGIWOHXWWMA-UHFFFAOYSA-N 1 1 195.331 3.146 10 30 AGEEMO C=C(C)C[N@H+](CC)CC/C=C/CC 388621090 538434906 /nfs/dbraw/zinc/43/49/06/538434906.db2.gz FLWYDWKDWWAZOM-BQYQJAHWSA-N 1 1 181.323 3.241 10 30 AGEEMO C=C(CC)C[N@@H+](C)C1CCCCC1 388618428 538435017 /nfs/dbraw/zinc/43/50/17/538435017.db2.gz DNQZRCSZWYFKEV-UHFFFAOYSA-N 1 1 181.323 3.217 10 30 AGEEMO C=C(C)C[N@H+](CC)CC/C=C\CC 388621091 538435260 /nfs/dbraw/zinc/43/52/60/538435260.db2.gz FLWYDWKDWWAZOM-FPLPWBNLSA-N 1 1 181.323 3.241 10 30 AGEEMO C=CCCC[C@@H](C)[N@H+](C)CC(C)C 388744952 538437153 /nfs/dbraw/zinc/43/71/53/538437153.db2.gz YTNJHDPIHMEBHG-GFCCVEGCSA-N 1 1 183.339 3.319 10 30 AGEEMO C=CCCC[C@H](C)[N@H+](C)CC(C)C 388744981 538437453 /nfs/dbraw/zinc/43/74/53/538437453.db2.gz 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/nfs/dbraw/zinc/33/86/56/541338656.db2.gz MCDSAHVGTUXZSP-LLVKDONJSA-N 1 1 181.323 3.073 10 30 AGEEMO C=C(C)CNc1[nH+]ccc2ccccc12 167633452 757016960 /nfs/dbraw/zinc/01/69/60/757016960.db2.gz WIOKGVKCASGTFT-UHFFFAOYSA-N 1 1 198.269 3.223 10 30 AGEEMO C=C(CC)C[N@@H+](C)CCCC(C)C 308315615 573236162 /nfs/dbraw/zinc/23/61/62/573236162.db2.gz VEZHKSHLPBXWCW-UHFFFAOYSA-N 1 1 183.339 3.321 10 30 AGEEMO C=C(C)C[N@H+]1CC[C@H]2CCCC[C@@H]2C1 1115818200 757575769 /nfs/dbraw/zinc/57/57/69/757575769.db2.gz HTVYTJPBYDRKBJ-CHWSQXEVSA-N 1 1 193.334 3.075 10 30 AGEEMO C=C(C)C[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 1115818207 757576470 /nfs/dbraw/zinc/57/64/70/757576470.db2.gz HTVYTJPBYDRKBJ-QWHCGFSZSA-N 1 1 193.334 3.075 10 30 AGEEMO C=C(C)C[N@H+]1CC[C@@H]2CCCC[C@H]2C1 1115818208 757578370 /nfs/dbraw/zinc/57/83/70/757578370.db2.gz HTVYTJPBYDRKBJ-STQMWFEESA-N 1 1 193.334 3.075 10 30 AGEEMO C=C(C)C[N@H+]1CC[C@H]2CCCC[C@H]2C1 1115818206 757579804 /nfs/dbraw/zinc/57/98/04/757579804.db2.gz HTVYTJPBYDRKBJ-OLZOCXBDSA-N 1 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/nfs/dbraw/zinc/94/52/20/572945220.db2.gz GXCNEPXCJQHHOZ-UHFFFAOYSA-N 1 1 181.323 3.241 10 30 AGEEMO C=CCC[N@@H+](C1CC1)[C@@H](C)CCC 308214466 572949107 /nfs/dbraw/zinc/94/91/07/572949107.db2.gz IGNNLTKYFBVMBH-NSHDSACASA-N 1 1 181.323 3.216 10 30 AGEEMO C=CC[N@@H+](CC1CC1)[C@@H](C)CCC 308224890 573015236 /nfs/dbraw/zinc/01/52/36/573015236.db2.gz MOPAQJNIDZITAR-NSHDSACASA-N 1 1 181.323 3.073 10 30 AGEEMO C=C[C@@H](C)[N@H+]1CCC(CC)(CC)C1 308248232 573044196 /nfs/dbraw/zinc/04/41/96/573044196.db2.gz ZAPJVTQUMONLNJ-LLVKDONJSA-N 1 1 181.323 3.073 10 30 AGEEMO C=CC[C@H](C)[C@H](C)[N@@H+](CC)C(C)C 308248277 573044677 /nfs/dbraw/zinc/04/46/77/573044677.db2.gz ZDCARFXTODKYMX-RYUDHWBXSA-N 1 1 183.339 3.317 10 30 AGEEMO CCCCCCC[N@H+]1CC[C@H]1CC 308247677 573045667 /nfs/dbraw/zinc/04/56/67/573045667.db2.gz XZYWBENTCWFMNM-GFCCVEGCSA-N 1 1 183.339 3.441 10 30 AGEEMO C=CC[C@@H](C)[C@@H](C)[N@@H+](CC)C(C)C 308248278 573046943 /nfs/dbraw/zinc/04/69/43/573046943.db2.gz ZDCARFXTODKYMX-VXGBXAGGSA-N 1 1 183.339 3.317 10 30 AGEEMO C=CC[C@H](C)[C@@H](C)[N@@H+](CC)C(C)C 308248276 573048358 /nfs/dbraw/zinc/04/83/58/573048358.db2.gz ZDCARFXTODKYMX-NWDGAFQWSA-N 1 1 183.339 3.317 10 30 AGEEMO C=C[C@H](C)[N@H+]1CCC(CC)(CC)C1 308248233 573048638 /nfs/dbraw/zinc/04/86/38/573048638.db2.gz ZAPJVTQUMONLNJ-NSHDSACASA-N 1 1 181.323 3.073 10 30 AGEEMO C=CC[C@H](C)[C@H](C)[N@H+](C)CCCC 308248470 573050276 /nfs/dbraw/zinc/05/02/76/573050276.db2.gz ZKYOSTOBHIBMQL-RYUDHWBXSA-N 1 1 183.339 3.319 10 30 AGEEMO C=C(C)CC[N@@H+]1CC[C@H](CC)[C@@H]1C 308249753 573052401 /nfs/dbraw/zinc/05/24/01/573052401.db2.gz ARUKQHBADRGGOS-RYUDHWBXSA-N 1 1 181.323 3.073 10 30 AGEEMO C=C(C)CC[N@@H+]1CC[C@@H](CC)[C@H]1C 308249754 573052418 /nfs/dbraw/zinc/05/24/18/573052418.db2.gz ARUKQHBADRGGOS-VXGBXAGGSA-N 1 1 181.323 3.073 10 30 AGEEMO C=CC[C@@H](C)[C@@H](C)[N@H+](C)CCCC 308248471 573053268 /nfs/dbraw/zinc/05/32/68/573053268.db2.gz ZKYOSTOBHIBMQL-VXGBXAGGSA-N 1 1 183.339 3.319 10 30 AGEEMO C=C(C)CC[N@@H+]1CC[C@@H](CC)[C@@H]1C 308249752 573053334 /nfs/dbraw/zinc/05/33/34/573053334.db2.gz ARUKQHBADRGGOS-NWDGAFQWSA-N 1 1 181.323 3.073 10 30 AGEEMO C=CC[C@@H](C)[C@H](C)[N@H+](CC)C1CC1 308488044 573059425 /nfs/dbraw/zinc/05/94/25/573059425.db2.gz PXIKFMZOOJOIQV-MNOVXSKESA-N 1 1 181.323 3.071 10 30 AGEEMO C=CC[C@H](C)[C@@H](C)[N@H+](CC)C1CC1 308488046 573060616 /nfs/dbraw/zinc/06/06/16/573060616.db2.gz PXIKFMZOOJOIQV-WDEREUQCSA-N 1 1 181.323 3.071 10 30 AGEEMO C=C[C@@H](C)[N@H+](CC)C1CCCCC1 308494716 573066231 /nfs/dbraw/zinc/06/62/31/573066231.db2.gz STGPCRCJEQJGQY-LLVKDONJSA-N 1 1 181.323 3.216 10 30 AGEEMO C=C[C@H](C)[N@H+](CC)C1CCCCC1 308494720 573068980 /nfs/dbraw/zinc/06/89/80/573068980.db2.gz STGPCRCJEQJGQY-NSHDSACASA-N 1 1 181.323 3.216 10 30 AGEEMO C=CC[N@H+](CC)[C@@H](C)c1cccs1 308247234 573072710 /nfs/dbraw/zinc/07/27/10/573072710.db2.gz XGPXOEFFBPZEFB-JTQLQIEISA-N 1 1 195.331 3.317 10 30 AGEEMO C=CC[N@H+](CC)[C@H](C)c1cccs1 308247235 573074140 /nfs/dbraw/zinc/07/41/40/573074140.db2.gz XGPXOEFFBPZEFB-SNVBAGLBSA-N 1 1 195.331 3.317 10 30 AGEEMO C=CCCC[N@H+](C)[C@@H](CC)C(C)C 308253369 573084529 /nfs/dbraw/zinc/08/45/29/573084529.db2.gz CNCMYLPALPPFFA-LBPRGKRZSA-N 1 1 183.339 3.319 10 30 AGEEMO C=C(CC)C[N@@H+](C)[C@@H](C)CC(C)C 308203866 573084722 /nfs/dbraw/zinc/08/47/22/573084722.db2.gz XFKKXAHIHRCEDS-LBPRGKRZSA-N 1 1 183.339 3.319 10 30 AGEEMO C=CC[N@H+](CC)C1CCC(C)CC1 308497466 573085860 /nfs/dbraw/zinc/08/58/60/573085860.db2.gz UQVWPWUKNPQQCB-UHFFFAOYSA-N 1 1 181.323 3.073 10 30 AGEEMO C=CCCC[N@H+](C)[C@H](CC)C(C)C 308253367 573085981 /nfs/dbraw/zinc/08/59/81/573085981.db2.gz CNCMYLPALPPFFA-GFCCVEGCSA-N 1 1 183.339 3.319 10 30 AGEEMO CCCC[N@@H+](CCCC#N)[C@@H](C)CC 49800964 573088730 /nfs/dbraw/zinc/08/87/30/573088730.db2.gz DLGAGLUAIPXSTD-LBPRGKRZSA-N 1 1 196.338 3.191 10 30 AGEEMO C=C(C)C[N@H+](C)[C@@H](C)C1CCCC1 308258863 573088766 /nfs/dbraw/zinc/08/87/66/573088766.db2.gz MJTPORXRDCQTHA-NSHDSACASA-N 1 1 181.323 3.073 10 30 AGEEMO CCCC[N@@H+](CCCC#N)[C@H](C)CC 49800965 573089354 /nfs/dbraw/zinc/08/93/54/573089354.db2.gz DLGAGLUAIPXSTD-GFCCVEGCSA-N 1 1 196.338 3.191 10 30 AGEEMO CCCCC[N@@H+](CCC#N)CC(C)C 49800720 573090841 /nfs/dbraw/zinc/09/08/41/573090841.db2.gz BLSPZBZZXKCIDG-UHFFFAOYSA-N 1 1 196.338 3.048 10 30 AGEEMO C=CCC[C@H](C)[N@H+](C)C[C@@H](C)C=C 308259224 573092133 /nfs/dbraw/zinc/09/21/33/573092133.db2.gz MMTLUUHKVHMURW-RYUDHWBXSA-N 1 1 181.323 3.095 10 30 AGEEMO C=CCC[C@@H](C)[N@H+](C)C[C@@H](C)C=C 308259222 573093259 /nfs/dbraw/zinc/09/32/59/573093259.db2.gz MMTLUUHKVHMURW-NWDGAFQWSA-N 1 1 181.323 3.095 10 30 AGEEMO C=CCC[C@H](C)[N@H+](C)C[C@H](C)C=C 308259221 573093326 /nfs/dbraw/zinc/09/33/26/573093326.db2.gz MMTLUUHKVHMURW-NEPJUHHUSA-N 1 1 181.323 3.095 10 30 AGEEMO C=CC[C@@H](C)[C@H](C)[N@H+]1CCC1(C)C 308280788 573094667 /nfs/dbraw/zinc/09/46/67/573094667.db2.gz WWMHXLYSCLEBHC-MNOVXSKESA-N 1 1 181.323 3.071 10 30 AGEEMO C=CCC[N@@H+](C1CC1)[C@H](C)CCC 308214465 573138320 /nfs/dbraw/zinc/13/83/20/573138320.db2.gz IGNNLTKYFBVMBH-LLVKDONJSA-N 1 1 181.323 3.216 10 30 AGEEMO C=CC[C@H](C)[C@H](C)[N@H+]1CCC1(C)C 308280790 573138817 /nfs/dbraw/zinc/13/88/17/573138817.db2.gz WWMHXLYSCLEBHC-QWRGUYRKSA-N 1 1 181.323 3.071 10 30 AGEEMO C=C(C)C[N@H+](C)[C@@H](C)CCCCC 308503189 573141881 /nfs/dbraw/zinc/14/18/81/573141881.db2.gz XYAZFOIZMUJAKX-LBPRGKRZSA-N 1 1 183.339 3.463 10 30 AGEEMO C=C(C)C[N@H+](C)[C@H](C)CCCCC 308503185 573142219 /nfs/dbraw/zinc/14/22/19/573142219.db2.gz XYAZFOIZMUJAKX-GFCCVEGCSA-N 1 1 183.339 3.463 10 30 AGEEMO C=CC[C@H](CC)Nc1ccc(C)c[nH+]1 308502868 573142285 /nfs/dbraw/zinc/14/22/85/573142285.db2.gz HKOURZDIIIHXCE-NSHDSACASA-N 1 1 190.290 3.157 10 30 AGEEMO C=CC[C@@H](CC)Nc1ccc(C)c[nH+]1 308502867 573144976 /nfs/dbraw/zinc/14/49/76/573144976.db2.gz HKOURZDIIIHXCE-LLVKDONJSA-N 1 1 190.290 3.157 10 30 AGEEMO C=CCCC[N@@H+]1CC(C)(C)C1(C)C 308291649 573171283 /nfs/dbraw/zinc/17/12/83/573171283.db2.gz HLNJGCJZIMZGHI-UHFFFAOYSA-N 1 1 181.323 3.073 10 30 AGEEMO C=C(C)C[N@H+]([C@@H](C)CC)[C@H](C)CC 308291391 573172789 /nfs/dbraw/zinc/17/27/89/573172789.db2.gz HHEWHNIBLKEGQT-TXEJJXNPSA-N 1 1 183.339 3.462 10 30 AGEEMO C=CCCCCNc1ccc(C)c[nH+]1 308513818 573187217 /nfs/dbraw/zinc/18/72/17/573187217.db2.gz UBWAAUCSOQKJGC-UHFFFAOYSA-N 1 1 190.290 3.158 10 30 AGEEMO C=CCC[C@@H](C)[N@H+]1CCC[C@H](C)C1 308325990 573242511 /nfs/dbraw/zinc/24/25/11/573242511.db2.gz FWQROAQSEQLSJP-NWDGAFQWSA-N 1 1 181.323 3.073 10 30 AGEEMO C=CCC[C@H](C)[N@H+]1CCC[C@H](C)C1 308325991 573244816 /nfs/dbraw/zinc/24/48/16/573244816.db2.gz FWQROAQSEQLSJP-RYUDHWBXSA-N 1 1 181.323 3.073 10 30 AGEEMO C=CCC[C@H](C)[N@@H+](C)CCC1CC1 308322742 573248886 /nfs/dbraw/zinc/24/88/86/573248886.db2.gz CMABVHAPCFGIEJ-NSHDSACASA-N 1 1 181.323 3.073 10 30 AGEEMO C=CC[N@H+](CC/C=C\CC)C(C)C 308328252 573252630 /nfs/dbraw/zinc/25/26/30/573252630.db2.gz HBQYPBOCSMFUKJ-FPLPWBNLSA-N 1 1 181.323 3.239 10 30 AGEEMO C=CC[N@H+](CC/C=C/CC)C(C)C 308328251 573256074 /nfs/dbraw/zinc/25/60/74/573256074.db2.gz HBQYPBOCSMFUKJ-BQYQJAHWSA-N 1 1 181.323 3.239 10 30 AGEEMO C=CCC[C@H](C)[N@H+]1CCC(C)(C)C1 308332619 573262134 /nfs/dbraw/zinc/26/21/34/573262134.db2.gz LROWZJZMIUZVQA-NSHDSACASA-N 1 1 181.323 3.073 10 30 AGEEMO C=CCC[C@@H](C)[N@@H+](C)CC(C)(C)C 308349533 573336105 /nfs/dbraw/zinc/33/61/05/573336105.db2.gz XQNXUWPOYOQOBU-LLVKDONJSA-N 1 1 183.339 3.319 10 30 AGEEMO C=CCCC[N@H+](C)[C@H](CC)C1CC1 308361543 573351479 /nfs/dbraw/zinc/35/14/79/573351479.db2.gz MGFRRHGUELQUKW-GFCCVEGCSA-N 1 1 181.323 3.073 10 30 AGEEMO C=CCCC[N@H+](C)[C@@H](CC)C1CC1 308361545 573353068 /nfs/dbraw/zinc/35/30/68/573353068.db2.gz MGFRRHGUELQUKW-LBPRGKRZSA-N 1 1 181.323 3.073 10 30 AGEEMO C=C[C@@H](C)[N@@H+](CCCC)[C@@H](C)CC 308414773 573380403 /nfs/dbraw/zinc/38/04/03/573380403.db2.gz MWJXGRPMYZKZEH-NEPJUHHUSA-N 1 1 183.339 3.462 10 30 AGEEMO C=CCC[N@H+](CCCC)[C@H](C)CC 308385562 573408809 /nfs/dbraw/zinc/40/88/09/573408809.db2.gz WQFLARXPWUKHDG-GFCCVEGCSA-N 1 1 183.339 3.463 10 30 AGEEMO C=C[C@H](C)[N@H+]1CCC[C@@H](CCC)C1 308385259 573409700 /nfs/dbraw/zinc/40/97/00/573409700.db2.gz WMXQFYZTCKUTMD-NWDGAFQWSA-N 1 1 181.323 3.073 10 30 AGEEMO C=CCC[N@H+](CCCC)[C@@H](C)CC 308385563 573409764 /nfs/dbraw/zinc/40/97/64/573409764.db2.gz WQFLARXPWUKHDG-LBPRGKRZSA-N 1 1 183.339 3.463 10 30 AGEEMO C=C(C)C[N@H+](CCCC)[C@H](C)CC 388690660 573482604 /nfs/dbraw/zinc/48/26/04/573482604.db2.gz KUJTYWLOYOCTES-GFCCVEGCSA-N 1 1 183.339 3.463 10 30 AGEEMO C=C[C@H](C)C[N@H+](C)CC/C=C\CC 308397851 573498870 /nfs/dbraw/zinc/49/88/70/573498870.db2.gz FJWFLAOXFXTDSO-KRZKBDHCSA-N 1 1 181.323 3.097 10 30 AGEEMO C=C[C@H](C)C[N@H+](C)CC/C=C/CC 308397850 573499594 /nfs/dbraw/zinc/49/95/94/573499594.db2.gz FJWFLAOXFXTDSO-GUOLPTJISA-N 1 1 181.323 3.097 10 30 AGEEMO C=C(C)C[N@H+](CCC)C1CCCC1 308397199 573510627 /nfs/dbraw/zinc/51/06/27/573510627.db2.gz FBNNRFMLKJMQOD-UHFFFAOYSA-N 1 1 181.323 3.217 10 30 AGEEMO C=CC[C@H](C)[C@@H](C)[N@H+](CC)CCC 393536898 573566621 /nfs/dbraw/zinc/56/66/21/573566621.db2.gz HVKNVCLFNGYWIW-NWDGAFQWSA-N 1 1 183.339 3.319 10 30 AGEEMO C=CC[C@@H](C)[C@H](C)[N@H+](CC)CCC 393536897 573569153 /nfs/dbraw/zinc/56/91/53/573569153.db2.gz HVKNVCLFNGYWIW-NEPJUHHUSA-N 1 1 183.339 3.319 10 30 AGEEMO CCCC[C@@H](C)[N@@H+](C)[C@H](CC)CC#N 308636438 573574761 /nfs/dbraw/zinc/57/47/61/573574761.db2.gz BCTLWHYESTTZNT-VXGBXAGGSA-N 1 1 196.338 3.189 10 30 AGEEMO CCCC[C@H](C)[N@@H+](C)[C@@H](CC)CC#N 308636437 573576607 /nfs/dbraw/zinc/57/66/07/573576607.db2.gz BCTLWHYESTTZNT-RYUDHWBXSA-N 1 1 196.338 3.189 10 30 AGEEMO CCCC[C@@H](C)[N@@H+](C)[C@@H](CC)CC#N 308636435 573575715 /nfs/dbraw/zinc/57/57/15/573575715.db2.gz BCTLWHYESTTZNT-NEPJUHHUSA-N 1 1 196.338 3.189 10 30 AGEEMO C=CCCC[C@@H](C)[N@H+](C)CCCC 393544338 573636836 /nfs/dbraw/zinc/63/68/36/573636836.db2.gz FCXZLBMZDMXNBD-GFCCVEGCSA-N 1 1 183.339 3.463 10 30 AGEEMO CC[C@H](CC#N)[N@@H+](CC)CC(C)(C)C 308656217 573649776 /nfs/dbraw/zinc/64/97/76/573649776.db2.gz 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C=CC[N@H+]([C@@H](C)CC)[C@@H](C)C(C)C 393552026 573701013 /nfs/dbraw/zinc/70/10/13/573701013.db2.gz SQHOOTFEBKSAOO-RYUDHWBXSA-N 1 1 183.339 3.317 10 30 AGEEMO C=C[C@H](C)C[N@H+](C)CCCCCC 308435606 573772371 /nfs/dbraw/zinc/77/23/71/573772371.db2.gz WFFFCYHXNHDNQR-LBPRGKRZSA-N 1 1 183.339 3.321 10 30 AGEEMO CCCCC[N@H+](C(C)C)[C@@H](C#N)CC 43556751 573843577 /nfs/dbraw/zinc/84/35/77/573843577.db2.gz JBGFRCAEGAWLKV-GFCCVEGCSA-N 1 1 196.338 3.189 10 30 AGEEMO CCCCC[N@@H+](C(C)C)[C@@H](C#N)CC 43556751 573843584 /nfs/dbraw/zinc/84/35/84/573843584.db2.gz JBGFRCAEGAWLKV-GFCCVEGCSA-N 1 1 196.338 3.189 10 30 AGEEMO C=CC[N@H+](CC)[C@@H]1CCCC1(C)C 308461667 573903721 /nfs/dbraw/zinc/90/37/21/573903721.db2.gz HSXGAOWCEUKUQO-LLVKDONJSA-N 1 1 181.323 3.073 10 30 AGEEMO C=C[C@H]1CCCC[N@@H+]1[C@@H](C)CCC 308462570 573912203 /nfs/dbraw/zinc/91/22/03/573912203.db2.gz HZPLOKSAKLHDNQ-RYUDHWBXSA-N 1 1 181.323 3.216 10 30 AGEEMO C=C(C)C[N@@H+](C1CC1)[C@H](C)CCC 308469178 573938207 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