smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCC[N@H+]1CCCC[C@@H]1C 33951185 537791300 /nfs/dbraw/zinc/79/13/00/537791300.db2.gz ZAKOYWKTJPXFDK-NSHDSACASA-N 1 1 169.312 3.051 20 0 AGADMO CCCCC[N@H+]1CCCC[C@H]1C 33951186 537791367 /nfs/dbraw/zinc/79/13/67/537791367.db2.gz ZAKOYWKTJPXFDK-LLVKDONJSA-N 1 1 169.312 3.051 20 0 AGADMO CCCC[N@@H+](CC)Cc1ccccc1 34742170 537791644 /nfs/dbraw/zinc/79/16/44/537791644.db2.gz YAQHSYNGRLVMMF-UHFFFAOYSA-N 1 1 191.318 3.309 20 0 AGADMO C[N@@H+](Cc1ccccc1)C1CCCC1 38811900 537830479 /nfs/dbraw/zinc/83/04/79/537830479.db2.gz ASKYIFBXGFWCBG-UHFFFAOYSA-N 1 1 189.302 3.061 20 0 AGADMO CCCC[N@@H+](C)CC1CCCCC1 41202482 537840158 /nfs/dbraw/zinc/84/01/58/537840158.db2.gz KBZISQCWNPDZKO-UHFFFAOYSA-N 1 1 183.339 3.299 20 0 AGADMO Cc1ccc[nH+]c1NCCCC(C)C 51041017 537862373 /nfs/dbraw/zinc/86/23/73/537862373.db2.gz UDNJBMPNIDXLGO-UHFFFAOYSA-N 1 1 192.306 3.238 20 0 AGADMO CCC[N@@H+](CC)Cc1ccc(C)cc1 98191956 537945143 /nfs/dbraw/zinc/94/51/43/537945143.db2.gz VBBLRKKHOUAWEB-UHFFFAOYSA-N 1 1 191.318 3.227 20 0 AGADMO CC(C)CCC[N@H+]1CCC[C@H](C)C1 114533640 537966814 /nfs/dbraw/zinc/96/68/14/537966814.db2.gz DLXJNUCENOOMBU-LBPRGKRZSA-N 1 1 183.339 3.155 20 0 AGADMO CC(C)CCC[N@H+]1CCC[C@@H](C)C1 114533638 537968416 /nfs/dbraw/zinc/96/84/16/537968416.db2.gz DLXJNUCENOOMBU-GFCCVEGCSA-N 1 1 183.339 3.155 20 0 AGADMO CCC[C@@H]1CCCC[N@H+]1CCC 138728477 537989724 /nfs/dbraw/zinc/98/97/24/537989724.db2.gz XJYFZTDIKVIUMA-LLVKDONJSA-N 1 1 169.312 3.051 20 0 AGADMO CCC[C@H]1CCCC[N@H+]1CCC 138728604 537990962 /nfs/dbraw/zinc/99/09/62/537990962.db2.gz XJYFZTDIKVIUMA-NSHDSACASA-N 1 1 169.312 3.051 20 0 AGADMO C[C@H]1CCC[N@@H+]1[C@@H](C)c1ccccc1 139017612 537991839 /nfs/dbraw/zinc/99/18/39/537991839.db2.gz MCTBRMYFHUHHBJ-RYUDHWBXSA-N 1 1 189.302 3.232 20 0 AGADMO CC[N@@H+](C(C)C)C1CCCCC1 141753769 537995826 /nfs/dbraw/zinc/99/58/26/537995826.db2.gz SZQWKMOABGHVHY-UHFFFAOYSA-N 1 1 169.312 3.049 20 0 AGADMO CCC[N@@H+](C)CCCC(C)(C)C 146974456 537998995 /nfs/dbraw/zinc/99/89/95/537998995.db2.gz VQBVWENFTDRSCY-UHFFFAOYSA-N 1 1 171.328 3.155 20 0 AGADMO CC(C)CCC[N@H+]1CCCC[C@H]1C 146018219 538000092 /nfs/dbraw/zinc/00/00/92/538000092.db2.gz YIRBAHSZXFXSRW-GFCCVEGCSA-N 1 1 183.339 3.297 20 0 AGADMO CC(C)CCC[N@@H+](C)CC(C)C 145195348 538000938 /nfs/dbraw/zinc/00/09/38/538000938.db2.gz WUZWWDFRRNBGRC-UHFFFAOYSA-N 1 1 171.328 3.010 20 0 AGADMO CC(C)CCC[N@H+]1CCCC[C@@H]1C 146018012 538001021 /nfs/dbraw/zinc/00/10/21/538001021.db2.gz YIRBAHSZXFXSRW-LBPRGKRZSA-N 1 1 183.339 3.297 20 0 AGADMO CC[C@H](C)C[N@@H+](C)C[C@H](C)CC 147194870 538003571 /nfs/dbraw/zinc/00/35/71/538003571.db2.gz SSFCLADSDVLGCC-PHIMTYICSA-N 1 1 171.328 3.010 20 0 AGADMO CCC[N@H+]1CCC[C@@H](C(C)(C)C)C1 147735918 538005292 /nfs/dbraw/zinc/00/52/92/538005292.db2.gz CZXBLDSVKQGEOD-LLVKDONJSA-N 1 1 183.339 3.155 20 0 AGADMO CCC[N@H+]1CCC[C@H](C(C)(C)C)C1 147735713 538005697 /nfs/dbraw/zinc/00/56/97/538005697.db2.gz CZXBLDSVKQGEOD-NSHDSACASA-N 1 1 183.339 3.155 20 0 AGADMO C[C@@H](c1ccccc1)[N@@H+]1CC=CCC1 148908935 538006825 /nfs/dbraw/zinc/00/68/25/538006825.db2.gz YMNCZVSNJMSDIK-LBPRGKRZSA-N 1 1 187.286 3.010 20 0 AGADMO CCC[C@@H]1CCCC[N@H+]1CC(C)C 149993614 538006967 /nfs/dbraw/zinc/00/69/67/538006967.db2.gz BDLYWTIMYWAJLU-GFCCVEGCSA-N 1 1 183.339 3.297 20 0 AGADMO C[C@H](c1ccccc1)[N@@H+]1CC=CCC1 148908785 538007296 /nfs/dbraw/zinc/00/72/96/538007296.db2.gz YMNCZVSNJMSDIK-GFCCVEGCSA-N 1 1 187.286 3.010 20 0 AGADMO CCC[C@@H]1CCCC[N@H+]1CC1CC1 149990747 538007485 /nfs/dbraw/zinc/00/74/85/538007485.db2.gz AXRKBBCMOISGER-GFCCVEGCSA-N 1 1 181.323 3.051 20 0 AGADMO CC1=CC[N@@H+](CC2CCCCC2)CC1 149940513 538008140 /nfs/dbraw/zinc/00/81/40/538008140.db2.gz ZCJHNRFYDXLPPR-UHFFFAOYSA-N 1 1 193.334 3.219 20 0 AGADMO CC[N@@H+](CC1CCC1)CC(C)(C)C 149422370 538009106 /nfs/dbraw/zinc/00/91/06/538009106.db2.gz ZNXOOROHGFXDLF-UHFFFAOYSA-N 1 1 183.339 3.155 20 0 AGADMO CCC[C@H]1CCCC[N@H+]1CC(C)C 149993796 538009258 /nfs/dbraw/zinc/00/92/58/538009258.db2.gz BDLYWTIMYWAJLU-LBPRGKRZSA-N 1 1 183.339 3.297 20 0 AGADMO CCC[C@H]1CCCC[N@H+]1CC1CC1 149990947 538009399 /nfs/dbraw/zinc/00/93/99/538009399.db2.gz AXRKBBCMOISGER-LBPRGKRZSA-N 1 1 181.323 3.051 20 0 AGADMO CCCC[N@@H+](CC)CC(C)(C)C 148626169 538009878 /nfs/dbraw/zinc/00/98/78/538009878.db2.gz RHTPXRDTVGLGOZ-UHFFFAOYSA-N 1 1 171.328 3.155 20 0 AGADMO CC(C)C[N@@H+](C)CCCC(C)(C)C 150142618 538013021 /nfs/dbraw/zinc/01/30/21/538013021.db2.gz NEGZMPNOUCBKOJ-UHFFFAOYSA-N 1 1 185.355 3.401 20 0 AGADMO CC[N@@H+](CC(C)C)CC(C)(C)C 150221085 538014784 /nfs/dbraw/zinc/01/47/84/538014784.db2.gz DBMDCZDNHLFLMM-UHFFFAOYSA-N 1 1 171.328 3.010 20 0 AGADMO CCC[N@@H+](CCC(C)C)CC1CC1 165216392 538148498 /nfs/dbraw/zinc/14/84/98/538148498.db2.gz OJXSXUYZTOIXSR-UHFFFAOYSA-N 1 1 183.339 3.155 20 0 AGADMO CC(C)CC[N@@H+](C)Cc1ccccc1 165214777 538148872 /nfs/dbraw/zinc/14/88/72/538148872.db2.gz IPPXUITZUAHNRW-UHFFFAOYSA-N 1 1 191.318 3.165 20 0 AGADMO CCC[N@@H+](CC(C)C)CC(C)(C)C 165308961 538151477 /nfs/dbraw/zinc/15/14/77/538151477.db2.gz VHORQJSWWISQGL-UHFFFAOYSA-N 1 1 185.355 3.401 20 0 AGADMO CC(C)CCCn1cc[nH+]c1C(C)C 166149719 538157486 /nfs/dbraw/zinc/15/74/86/538157486.db2.gz JLRJVQVJJPAEGL-UHFFFAOYSA-N 1 1 194.322 3.443 20 0 AGADMO CCCc1[nH+]ccn1CCCC(C)C 166149838 538159546 /nfs/dbraw/zinc/15/95/46/538159546.db2.gz LQKVILVYGQGSMK-UHFFFAOYSA-N 1 1 194.322 3.272 20 0 AGADMO CCCC[N@@H+](C)C1CCCCC1 167301483 538170704 /nfs/dbraw/zinc/17/07/04/538170704.db2.gz WMNGKBYZWIJJAQ-UHFFFAOYSA-N 1 1 169.312 3.051 20 0 AGADMO C[C@H]1C[C@@H](C)C[N@@H+](CCC(C)(C)C)C1 169000832 538180676 /nfs/dbraw/zinc/18/06/76/538180676.db2.gz VIJCKRGVAUIFRB-TXEJJXNPSA-N 1 1 197.366 3.401 20 0 AGADMO CC(C)C[N@@H+](Cc1ccco1)C(C)C 198048559 538182604 /nfs/dbraw/zinc/18/26/04/538182604.db2.gz VSRWIPBKDCHAGV-UHFFFAOYSA-N 1 1 195.306 3.146 20 0 AGADMO CC[C@H](C)C[N@@H+](CC)CC(C)(C)C 200432424 538183039 /nfs/dbraw/zinc/18/30/39/538183039.db2.gz NJMMNLADJCYRNV-NSHDSACASA-N 1 1 185.355 3.401 20 0 AGADMO CC[C@@H](C)C[N@@H+](CC)CC(C)(C)C 200432388 538183662 /nfs/dbraw/zinc/18/36/62/538183662.db2.gz NJMMNLADJCYRNV-LLVKDONJSA-N 1 1 185.355 3.401 20 0 AGADMO CCC(CC)C[N@@H+](C)CC(C)(C)C 200432742 538183935 /nfs/dbraw/zinc/18/39/35/538183935.db2.gz VCLAVDDTWULGDW-UHFFFAOYSA-N 1 1 185.355 3.401 20 0 AGADMO CCC[C@@H](C)[N@@H+](C)C[C@@H](C)CC 222629133 538194420 /nfs/dbraw/zinc/19/44/20/538194420.db2.gz VJPBWABLNMKOAP-WDEREUQCSA-N 1 1 171.328 3.153 20 0 AGADMO CCC[C@H](C)[N@@H+](C)C[C@@H](C)CC 222629198 538194672 /nfs/dbraw/zinc/19/46/72/538194672.db2.gz VJPBWABLNMKOAP-QWRGUYRKSA-N 1 1 171.328 3.153 20 0 AGADMO CC[C@@H]1CCC[N@H+](C2CCCC2)C1 231155138 538216891 /nfs/dbraw/zinc/21/68/91/538216891.db2.gz BVPSQPMRRVFSEN-LLVKDONJSA-N 1 1 181.323 3.051 20 0 AGADMO CC[C@H]1CCC[N@H+](C2CCCC2)C1 231155153 538218013 /nfs/dbraw/zinc/21/80/13/538218013.db2.gz BVPSQPMRRVFSEN-NSHDSACASA-N 1 1 181.323 3.051 20 0 AGADMO CC[N@@H+](C)Cc1ccc2ccccc2c1 258992677 538291030 /nfs/dbraw/zinc/29/10/30/538291030.db2.gz DMTPKWNDDFEMQW-UHFFFAOYSA-N 1 1 199.297 3.292 20 0 AGADMO Cc1ccc(C)c(C[N@H+](C)C(C)C)c1 260008732 538293450 /nfs/dbraw/zinc/29/34/50/538293450.db2.gz KIKQRZXKZBTTSS-UHFFFAOYSA-N 1 1 191.318 3.144 20 0 AGADMO Cc1ccc(C[N@H+](C)C(C)C)cc1C 259982341 538294058 /nfs/dbraw/zinc/29/40/58/538294058.db2.gz ITCABYZIKAIAAC-UHFFFAOYSA-N 1 1 191.318 3.144 20 0 AGADMO CCC[N@@H+](C)C1CCC(C)(C)CC1 306150032 538297912 /nfs/dbraw/zinc/29/79/12/538297912.db2.gz FAWVFWGYUWWWNI-UHFFFAOYSA-N 1 1 183.339 3.297 20 0 AGADMO CC[C@H]1CCC[N@H+]1Cc1ccsc1 306524738 538306580 /nfs/dbraw/zinc/30/65/80/538306580.db2.gz ZVOVSTNPQLVEEJ-NSHDSACASA-N 1 1 195.331 3.123 20 0 AGADMO CC[C@@H]1CCC[N@H+]1Cc1ccsc1 306524737 538306682 /nfs/dbraw/zinc/30/66/82/538306682.db2.gz ZVOVSTNPQLVEEJ-LLVKDONJSA-N 1 1 195.331 3.123 20 0 AGADMO CCC[N@@H+](CC)CCCC(C)C 379311989 538337460 /nfs/dbraw/zinc/33/74/60/538337460.db2.gz 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538365917 /nfs/dbraw/zinc/36/59/17/538365917.db2.gz UJSNXELGDGCEER-LBPRGKRZSA-N 1 1 183.339 3.297 20 0 AGADMO CC[N@@H+](CCCCCF)C1CCC1 379364452 538365970 /nfs/dbraw/zinc/36/59/70/538365970.db2.gz MQDMMVUOGWFMCA-UHFFFAOYSA-N 1 1 187.302 3.001 20 0 AGADMO CCC[N@@H+](C)Cc1ccc(CC)s1 379366610 538366314 /nfs/dbraw/zinc/36/63/14/538366314.db2.gz SBNFINUYNIFAMU-UHFFFAOYSA-N 1 1 197.347 3.152 20 0 AGADMO CC[N@@H+](CC=C(C)C)CC1CCC1 379363439 538366384 /nfs/dbraw/zinc/36/63/84/538366384.db2.gz KATZQEPFSQHJEH-UHFFFAOYSA-N 1 1 181.323 3.075 20 0 AGADMO CC[N@@H+](CCCCF)[C@H](C)C(C)C 379363881 538367198 /nfs/dbraw/zinc/36/71/98/538367198.db2.gz LFMGALSZAXCXPC-LLVKDONJSA-N 1 1 189.318 3.103 20 0 AGADMO CC[N@@H+](CCCF)C1CCCCC1 379366264 538367475 /nfs/dbraw/zinc/36/74/75/538367475.db2.gz REYLLGIGLGHPRS-UHFFFAOYSA-N 1 1 187.302 3.001 20 0 AGADMO CCC[N@H+]1CCC[C@@H]1CCC(C)C 379367217 538367705 /nfs/dbraw/zinc/36/77/05/538367705.db2.gz UJSNXELGDGCEER-GFCCVEGCSA-N 1 1 183.339 3.297 20 0 AGADMO CC[N@@H+](CCCC(C)C)CC1CC1 379375105 538369760 /nfs/dbraw/zinc/36/97/60/538369760.db2.gz OLYVZNKGTAUWFT-UHFFFAOYSA-N 1 1 183.339 3.155 20 0 AGADMO CC[N@@H+](Cc1sccc1C)C1CC1 379376209 538369814 /nfs/dbraw/zinc/36/98/14/538369814.db2.gz SHKSHIZEPDADNC-UHFFFAOYSA-N 1 1 195.331 3.041 20 0 AGADMO CCC[C@H](C)[N@H+]1CCC[C@@H](CC)C1 379376385 538370404 /nfs/dbraw/zinc/37/04/04/538370404.db2.gz SYNANRANGPLGCC-NWDGAFQWSA-N 1 1 183.339 3.297 20 0 AGADMO CCC[C@H](C)[N@H+]1CCC[C@H](CC)C1 379376386 538370665 /nfs/dbraw/zinc/37/06/65/538370665.db2.gz SYNANRANGPLGCC-RYUDHWBXSA-N 1 1 183.339 3.297 20 0 AGADMO CCC[C@@H](C)[N@H+]1CCC[C@@H](CC)C1 379376387 538371466 /nfs/dbraw/zinc/37/14/66/538371466.db2.gz SYNANRANGPLGCC-VXGBXAGGSA-N 1 1 183.339 3.297 20 0 AGADMO CCC[C@@H](C)[N@H+]1CCC[C@H](CC)C1 379376384 538372458 /nfs/dbraw/zinc/37/24/58/538372458.db2.gz SYNANRANGPLGCC-NEPJUHHUSA-N 1 1 183.339 3.297 20 0 AGADMO CC(C)CCC[N@H+]1CC[C@H]1C(C)C 379381522 538373043 /nfs/dbraw/zinc/37/30/43/538373043.db2.gz 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/nfs/dbraw/zinc/05/11/62/491051162.db2.gz GIPKZCZOJLZGSC-CMPLNLGQSA-N 1 1 192.306 3.018 20 0 AGADMO Cc1[nH+]ccn1C[C@H]1CCC[C@@H](C)C1 306436275 491051164 /nfs/dbraw/zinc/05/11/64/491051164.db2.gz GIPKZCZOJLZGSC-PWSUYJOCSA-N 1 1 192.306 3.018 20 0 AGADMO C[N@@H+](CC1CCCCCC1)C1CC1 306502394 491052423 /nfs/dbraw/zinc/05/24/23/491052423.db2.gz OOVAOIVFDSMIGP-UHFFFAOYSA-N 1 1 181.323 3.051 20 0 AGADMO CC1=CC[N@@H+]([C@H](C)CC(C)C)CC1 306545908 491052995 /nfs/dbraw/zinc/05/29/95/491052995.db2.gz WIPQQHRHZDNOHT-GFCCVEGCSA-N 1 1 181.323 3.073 20 0 AGADMO CC1=CC[N@@H+]([C@@H](C)CC(C)C)CC1 306545910 491053026 /nfs/dbraw/zinc/05/30/26/491053026.db2.gz WIPQQHRHZDNOHT-LBPRGKRZSA-N 1 1 181.323 3.073 20 0 AGADMO CC(C)CC[N@H+]1CCCC[C@H](C)C1 306548794 491053113 /nfs/dbraw/zinc/05/31/13/491053113.db2.gz XTOIAGJONPSILD-LBPRGKRZSA-N 1 1 183.339 3.155 20 0 AGADMO C[C@H]1CC[C@@H](C)[N@H+]1Cc1ccsc1 306550685 491053117 /nfs/dbraw/zinc/05/31/17/491053117.db2.gz ZKQSLHKPHVMFMP-AOOOYVTPSA-N 1 1 195.331 3.121 20 0 AGADMO CC(C)CC[N@H+]1CCCC[C@@H](C)C1 306548793 491053178 /nfs/dbraw/zinc/05/31/78/491053178.db2.gz XTOIAGJONPSILD-GFCCVEGCSA-N 1 1 183.339 3.155 20 0 AGADMO C[C@H]1CCC[N@H+](C2CCCC2)CC1 306563259 491053325 /nfs/dbraw/zinc/05/33/25/491053325.db2.gz VKPJOLOMSAIZBM-NSHDSACASA-N 1 1 181.323 3.051 20 0 AGADMO CC[C@H]1CCC[N@H+]([C@H](C)CC)CC1 306605074 491053931 /nfs/dbraw/zinc/05/39/31/491053931.db2.gz PCTYADINDDKEAD-NEPJUHHUSA-N 1 1 183.339 3.297 20 0 AGADMO CC[C@H]1CCC[N@H+]([C@@H](C)CC)CC1 306605076 491053953 /nfs/dbraw/zinc/05/39/53/491053953.db2.gz PCTYADINDDKEAD-RYUDHWBXSA-N 1 1 183.339 3.297 20 0 AGADMO CC[C@@H]1CCC[N@H+]([C@H](C)CC)CC1 306605077 491053955 /nfs/dbraw/zinc/05/39/55/491053955.db2.gz PCTYADINDDKEAD-VXGBXAGGSA-N 1 1 183.339 3.297 20 0 AGADMO CC[C@H](C)[N@H+]1CCC[C@@H](CC)CC1 306605075 491053987 /nfs/dbraw/zinc/05/39/87/491053987.db2.gz PCTYADINDDKEAD-NWDGAFQWSA-N 1 1 183.339 3.297 20 0 AGADMO CC(C)C[N@H+]1CC[C@@H](C)C(C)(C)C1 306691910 491054489 /nfs/dbraw/zinc/05/44/89/491054489.db2.gz OREOXJVAFWOUAP-LLVKDONJSA-N 1 1 183.339 3.010 20 0 AGADMO CC(C)C[N@H+]1CC[C@H](C)C(C)(C)C1 306691911 491054524 /nfs/dbraw/zinc/05/45/24/491054524.db2.gz OREOXJVAFWOUAP-NSHDSACASA-N 1 1 183.339 3.010 20 0 AGADMO CC[N@H+]1CC[C@H]1c1ccc(Cl)cc1 306690322 491054557 /nfs/dbraw/zinc/05/45/57/491054557.db2.gz MBVGNYGREBBDPT-NSHDSACASA-N 1 1 195.693 3.107 20 0 AGADMO CC[N@H+]1CC[C@@H]1c1ccc(Cl)cc1 306690321 491054597 /nfs/dbraw/zinc/05/45/97/491054597.db2.gz MBVGNYGREBBDPT-LLVKDONJSA-N 1 1 195.693 3.107 20 0 AGADMO CC[C@H](C)[N@H+]1CCCC(C)(C)CC1 306719893 491055033 /nfs/dbraw/zinc/05/50/33/491055033.db2.gz YQPAMEREJMAJHJ-NSHDSACASA-N 1 1 183.339 3.297 20 0 AGADMO CC[C@@H](C)[N@H+]1CCCC(C)(C)CC1 306719892 491055145 /nfs/dbraw/zinc/05/51/45/491055145.db2.gz YQPAMEREJMAJHJ-LLVKDONJSA-N 1 1 183.339 3.297 20 0 AGADMO CC(C)[N@@H+](C)C[C@@H]1CCCC[C@H]1C 306760746 491055430 /nfs/dbraw/zinc/05/54/30/491055430.db2.gz RJGRGVZDPJLSEQ-NEPJUHHUSA-N 1 1 183.339 3.153 20 0 AGADMO CC(C)[N@@H+](C)C[C@@H]1CCCC[C@@H]1C 306760763 491055508 /nfs/dbraw/zinc/05/55/08/491055508.db2.gz RJGRGVZDPJLSEQ-RYUDHWBXSA-N 1 1 183.339 3.153 20 0 AGADMO CC(C)[N@@H+](C)C[C@H]1CCCC[C@@H]1C 306760752 491055567 /nfs/dbraw/zinc/05/55/67/491055567.db2.gz RJGRGVZDPJLSEQ-NWDGAFQWSA-N 1 1 183.339 3.153 20 0 AGADMO CC(C)[N@@H+](C)C[C@H]1CCCC[C@H]1C 306760771 491055580 /nfs/dbraw/zinc/05/55/80/491055580.db2.gz RJGRGVZDPJLSEQ-VXGBXAGGSA-N 1 1 183.339 3.153 20 0 AGADMO Cc1ccsc1C[N@@H+]1CCC[C@H]1C 306781394 491055654 /nfs/dbraw/zinc/05/56/54/491055654.db2.gz DUGRBBCPWPWNPO-SNVBAGLBSA-N 1 1 195.331 3.041 20 0 AGADMO Cc1ccsc1C[N@@H+]1CCC[C@@H]1C 306781385 491055657 /nfs/dbraw/zinc/05/56/57/491055657.db2.gz DUGRBBCPWPWNPO-JTQLQIEISA-N 1 1 195.331 3.041 20 0 AGADMO CC(C)[N@@H+](C)C[C@@H]1CCC[C@H](C)C1 306849338 491056134 /nfs/dbraw/zinc/05/61/34/491056134.db2.gz NROJCQMWMNUAII-NWDGAFQWSA-N 1 1 183.339 3.153 20 0 AGADMO CC(C)[N@@H+](C)C[C@@H]1CCC[C@@H](C)C1 306849340 491056160 /nfs/dbraw/zinc/05/61/60/491056160.db2.gz NROJCQMWMNUAII-VXGBXAGGSA-N 1 1 183.339 3.153 20 0 AGADMO CC(C)[N@@H+](C)C[C@H]1CCC[C@H](C)C1 306849339 491056179 /nfs/dbraw/zinc/05/61/79/491056179.db2.gz NROJCQMWMNUAII-RYUDHWBXSA-N 1 1 183.339 3.153 20 0 AGADMO CC(C)[N@@H+](C)C[C@H]1CCC[C@@H](C)C1 306849337 491056237 /nfs/dbraw/zinc/05/62/37/491056237.db2.gz NROJCQMWMNUAII-NEPJUHHUSA-N 1 1 183.339 3.153 20 0 AGADMO C[C@H]1CC[C@@H](C)[N@H+]1CC1CCCC1 306868631 491056319 /nfs/dbraw/zinc/05/63/19/491056319.db2.gz RLJQGSMAMTVJOS-PHIMTYICSA-N 1 1 181.323 3.049 20 0 AGADMO CC[N@H+]1CC[C@H](C(C)(C)C)C[C@@H]1C 306924213 491056478 /nfs/dbraw/zinc/05/64/78/491056478.db2.gz IRKOMYDIPSTDCJ-QWRGUYRKSA-N 1 1 183.339 3.153 20 0 AGADMO CC[N@H+]1CC[C@@H](C(C)(C)C)C[C@@H]1C 306924214 491056515 /nfs/dbraw/zinc/05/65/15/491056515.db2.gz IRKOMYDIPSTDCJ-WDEREUQCSA-N 1 1 183.339 3.153 20 0 AGADMO CC[N@H+]1CC[C@@H](C(C)(C)C)C[C@H]1C 306924211 491056582 /nfs/dbraw/zinc/05/65/82/491056582.db2.gz IRKOMYDIPSTDCJ-GHMZBOCLSA-N 1 1 183.339 3.153 20 0 AGADMO CC[N@H+]1CC[C@H](C(C)(C)C)C[C@H]1C 306924212 491056589 /nfs/dbraw/zinc/05/65/89/491056589.db2.gz IRKOMYDIPSTDCJ-MNOVXSKESA-N 1 1 183.339 3.153 20 0 AGADMO C[C@@H]1CCCC[N@H+]1CC1(C)CCC1 306956663 491056956 /nfs/dbraw/zinc/05/69/56/491056956.db2.gz RWOAAAJXTLIBOG-LLVKDONJSA-N 1 1 181.323 3.051 20 0 AGADMO C[C@H]1CCCC[N@H+]1CC1(C)CCC1 306956664 491057029 /nfs/dbraw/zinc/05/70/29/491057029.db2.gz RWOAAAJXTLIBOG-NSHDSACASA-N 1 1 181.323 3.051 20 0 AGADMO CC(C)=CC[N@H+](C)C1CCCCC1 306993942 491057468 /nfs/dbraw/zinc/05/74/68/491057468.db2.gz MDDZKKIBUJQORO-UHFFFAOYSA-N 1 1 181.323 3.217 20 0 AGADMO C[C@H]1CCCC[N@H+]1Cc1ccsc1 307033282 491058026 /nfs/dbraw/zinc/05/80/26/491058026.db2.gz LPVONUMJJWCLGO-JTQLQIEISA-N 1 1 195.331 3.123 20 0 AGADMO C[C@H]1CC[C@@H](C)[N@H+]1Cc1cccs1 307047711 491058083 /nfs/dbraw/zinc/05/80/83/491058083.db2.gz AUNCELYTNOXVLJ-AOOOYVTPSA-N 1 1 195.331 3.121 20 0 AGADMO C[C@@H]1CCCC[N@H+]1Cc1ccsc1 307033283 491058088 /nfs/dbraw/zinc/05/80/88/491058088.db2.gz LPVONUMJJWCLGO-SNVBAGLBSA-N 1 1 195.331 3.123 20 0 AGADMO CC[C@H]1c2ccsc2CC[N@@H+]1CC 307233459 491059740 /nfs/dbraw/zinc/05/97/40/491059740.db2.gz DDWYZEHSZBUPAZ-JTQLQIEISA-N 1 1 195.331 3.077 20 0 AGADMO CC[C@@H]1c2ccsc2CC[N@@H+]1CC 307233460 491059744 /nfs/dbraw/zinc/05/97/44/491059744.db2.gz DDWYZEHSZBUPAZ-SNVBAGLBSA-N 1 1 195.331 3.077 20 0 AGADMO CCC[C@H](C)[N@H+]1CCCC[C@@H](C)C1 307257343 491059914 /nfs/dbraw/zinc/05/99/14/491059914.db2.gz IZMRHAKABAVQHJ-NEPJUHHUSA-N 1 1 183.339 3.297 20 0 AGADMO CCC[C@@H](C)[N@H+]1CCCC[C@H](C)C1 307257344 491059916 /nfs/dbraw/zinc/05/99/16/491059916.db2.gz IZMRHAKABAVQHJ-NWDGAFQWSA-N 1 1 183.339 3.297 20 0 AGADMO CCC[C@H](C)[N@H+]1CCCC[C@H](C)C1 307257345 491059965 /nfs/dbraw/zinc/05/99/65/491059965.db2.gz IZMRHAKABAVQHJ-RYUDHWBXSA-N 1 1 183.339 3.297 20 0 AGADMO CCC[C@@H](C)[N@H+]1CCCC[C@@H](C)C1 307257346 491060062 /nfs/dbraw/zinc/06/00/62/491060062.db2.gz IZMRHAKABAVQHJ-VXGBXAGGSA-N 1 1 183.339 3.297 20 0 AGADMO CC[C@@H]1[C@H](C)CC[N@H+]1CC=C(C)C 307314570 491060485 /nfs/dbraw/zinc/06/04/85/491060485.db2.gz LGAKUCFLAXDCKC-VXGBXAGGSA-N 1 1 181.323 3.073 20 0 AGADMO CC[C@H]1[C@H](C)CC[N@H+]1CC=C(C)C 307314567 491060495 /nfs/dbraw/zinc/06/04/95/491060495.db2.gz LGAKUCFLAXDCKC-NEPJUHHUSA-N 1 1 181.323 3.073 20 0 AGADMO CC[C@H]1[C@@H](C)CC[N@H+]1CC=C(C)C 307314569 491060532 /nfs/dbraw/zinc/06/05/32/491060532.db2.gz LGAKUCFLAXDCKC-RYUDHWBXSA-N 1 1 181.323 3.073 20 0 AGADMO CC[C@@H]1[C@@H](C)CC[N@H+]1CC=C(C)C 307314568 491060605 /nfs/dbraw/zinc/06/06/05/491060605.db2.gz LGAKUCFLAXDCKC-NWDGAFQWSA-N 1 1 181.323 3.073 20 0 AGADMO CC[C@@H](C)C[N@H+]1CCCC[C@H](C)C1 307343034 491060823 /nfs/dbraw/zinc/06/08/23/491060823.db2.gz IDTMAXUDRRJBEK-NEPJUHHUSA-N 1 1 183.339 3.155 20 0 AGADMO CC[C@@H](C)C[N@H+]1CCCC[C@@H](C)C1 307343038 491060861 /nfs/dbraw/zinc/06/08/61/491060861.db2.gz IDTMAXUDRRJBEK-VXGBXAGGSA-N 1 1 183.339 3.155 20 0 AGADMO CC[C@H](C)C[N@H+]1CCCC[C@H](C)C1 307343037 491060881 /nfs/dbraw/zinc/06/08/81/491060881.db2.gz IDTMAXUDRRJBEK-RYUDHWBXSA-N 1 1 183.339 3.155 20 0 AGADMO CC[C@H](C)C[N@H+]1CCCC[C@@H](C)C1 307343036 491060885 /nfs/dbraw/zinc/06/08/85/491060885.db2.gz IDTMAXUDRRJBEK-NWDGAFQWSA-N 1 1 183.339 3.155 20 0 AGADMO CC(C)[N@@H+](C)CC1CCCCCC1 307338921 491060925 /nfs/dbraw/zinc/06/09/25/491060925.db2.gz VMMSVULYSCSZQM-UHFFFAOYSA-N 1 1 183.339 3.297 20 0 AGADMO CCC[C@@H](C)[N@H+]1CCC2(CCC2)C1 307482185 491062636 /nfs/dbraw/zinc/06/26/36/491062636.db2.gz YTBKIBNFSNXNEV-LLVKDONJSA-N 1 1 181.323 3.051 20 0 AGADMO CCC[C@H](C)[N@H+]1CCC2(CCC2)C1 307482188 491062650 /nfs/dbraw/zinc/06/26/50/491062650.db2.gz YTBKIBNFSNXNEV-NSHDSACASA-N 1 1 181.323 3.051 20 0 AGADMO CC(C)C[N@@H+](C)C1CCC(C)CC1 307512997 491063265 /nfs/dbraw/zinc/06/32/65/491063265.db2.gz NCIJXFPKHLMVEF-UHFFFAOYSA-N 1 1 183.339 3.153 20 0 AGADMO CC[C@H](C)[N@H+]1CC[C@H](C(C)(C)C)C1 307545885 491063729 /nfs/dbraw/zinc/06/37/29/491063729.db2.gz YOTQVVVRGUOWBI-QWRGUYRKSA-N 1 1 183.339 3.153 20 0 AGADMO CC[C@@H](C)[N@H+]1CC[C@@H](C(C)(C)C)C1 307545883 491063733 /nfs/dbraw/zinc/06/37/33/491063733.db2.gz YOTQVVVRGUOWBI-GHMZBOCLSA-N 1 1 183.339 3.153 20 0 AGADMO CC[C@H](C)[N@H+]1CC[C@@H](C(C)(C)C)C1 307545886 491063774 /nfs/dbraw/zinc/06/37/74/491063774.db2.gz YOTQVVVRGUOWBI-WDEREUQCSA-N 1 1 183.339 3.153 20 0 AGADMO CC[C@@H](C)[N@H+]1CC[C@H](C(C)(C)C)C1 307545884 491063822 /nfs/dbraw/zinc/06/38/22/491063822.db2.gz YOTQVVVRGUOWBI-MNOVXSKESA-N 1 1 183.339 3.153 20 0 AGADMO C[N@@H+](CC1(C)CC1)C1CCCCC1 307539860 491063828 /nfs/dbraw/zinc/06/38/28/491063828.db2.gz QPKOKVIIPIHIAH-UHFFFAOYSA-N 1 1 181.323 3.051 20 0 AGADMO CC[C@@H]1CCCC[N@H+]1CC=C(C)C 307559234 491063931 /nfs/dbraw/zinc/06/39/31/491063931.db2.gz WVWPXBGJGAXQJB-GFCCVEGCSA-N 1 1 181.323 3.217 20 0 AGADMO CC[C@H]1CCCC[N@H+]1CC=C(C)C 307559235 491063974 /nfs/dbraw/zinc/06/39/74/491063974.db2.gz WVWPXBGJGAXQJB-LBPRGKRZSA-N 1 1 181.323 3.217 20 0 AGADMO CC[N@H+]1CC(C)(C)[C@H]1c1cccs1 307666584 491066972 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