smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CN(C)c2cccc3cccc1c23 353557 536483765 /nfs/dbraw/zinc/48/37/65/536483765.db2.gz BUJSJOGOWFOHMS-UHFFFAOYSA-N 0 0 198.269 2.683 3 0 AFAFRN CC[C@@H](C)Nc1nc(C)cc(Cl)n1 1157230411 760729755 /nfs/dbraw/zinc/72/97/55/760729755.db2.gz MUXWVJDMDKZNDB-ZCFIWIBFSA-N 0 0 199.685 2.649 1 0 AFAFRN CC[C@H](C)Nc1nc(C)cc(Cl)n1 1157230410 760732302 /nfs/dbraw/zinc/73/23/02/760732302.db2.gz MUXWVJDMDKZNDB-LURJTMIESA-N 0 0 199.685 2.649 1 0 AFAFRN CCCNc1cc(C2CCC2)ncn1 1157362472 760741855 /nfs/dbraw/zinc/74/18/55/760741855.db2.gz DHFXTNSOUBTSBM-UHFFFAOYSA-N 0 0 191.278 2.566 2 0 AFAFRN CC1(C)C=C[C@@H]2[C@H]1C2(C)C 70455109 560047626 /nfs/dbraw/zinc/04/76/26/560047626.db2.gz VADWNFZKNBIGHP-HTQZYQBOSA-N 0 0 136.238 2.855 1 0 biogenic,in-vitro AFAFRN CC1=C(C)[C@@H]2CC[C@H]1C2 70451052 560049054 /nfs/dbraw/zinc/04/90/54/560049054.db2.gz LSIXBBPOJBJQHN-DTORHVGOSA-N 0 0 122.211 2.753 1 0 endogenous,in-man AFAFRN C[C@@H]1C=C[C@H]2C[C@@H]1C2(C)C 96014312 560054363 /nfs/dbraw/zinc/05/43/63/560054363.db2.gz XJBOZKOSICCONT-VGMNWLOBSA-N 0 0 136.238 2.855 1 0 biogenic,in-vitro AFAFRN C[C@@]12CC[C@H]3C[C@]1(O)CCC[C@]32C 85545706 560070827 /nfs/dbraw/zinc/07/08/27/560070827.db2.gz KLRWDVSVRCHZNI-WHOHXGKFSA-N 0 0 180.291 2.728 1 0 biogenic,in-vitro AFAFRN CC1=C[C@@H]2C[C@H](C1)C2(C)C 85541297 560071581 /nfs/dbraw/zinc/07/15/81/560071581.db2.gz ZJUDTXCEVUJEOX-BDAKNGLRSA-N 0 0 136.238 2.999 1 0 biogenic,in-vitro AFAFRN C[C@H]1CCCC[C@@H]2[C@H]1CC[C@]2(C)O 59585805 560083092 /nfs/dbraw/zinc/08/30/92/560083092.db2.gz YABNQBATOGEOPS-YFKTTZPYSA-N 0 0 182.307 2.974 1 0 biogenic,in-vitro AFAFRN CCC[C@H]1CC[C@@H](C)C[C@H]1O 2227779 560186706 /nfs/dbraw/zinc/18/67/06/560186706.db2.gz VWXNPISBYOISDJ-KXUCPTDWSA-N 0 0 156.269 2.584 1 0 biogenic,in-vitro AFAFRN CC1=CC(=O)OC(=C(C)C)CC1 13463006 560217156 /nfs/dbraw/zinc/21/71/56/560217156.db2.gz ZWXWVUKJWCNMRG-UHFFFAOYSA-N 0 0 166.220 2.564 1 0 biogenic,in-vitro AFAFRN C/C=C/c1ccc(OC)cc1OC 14680013 560224200 /nfs/dbraw/zinc/22/42/00/560224200.db2.gz SKWTXGMULLCOGN-SNAWJCMRSA-N 0 0 178.231 2.737 1 0 biogenic,in-vitro AFAFRN CC(C)O[C@H]1CCC[C@H](C)C1 33832701 1169070446 /nfs/dbraw/zinc/07/04/46/1169070446.db2.gz LXJQGSJHOKQAPO-UWVGGRQHSA-N 0 0 156.269 2.990 1 0 AFAFRN CC(C)CCc1ccoc1 39281357 1169086987 /nfs/dbraw/zinc/08/69/87/1169086987.db2.gz XSWUIEAVTZIDMN-UHFFFAOYSA-N 0 0 138.210 2.868 1 0 AFAFRN c1ccc(-c2ccnc3[nH]ccc23)nc1 141784202 1169206919 /nfs/dbraw/zinc/20/69/19/1169206919.db2.gz PDKMXIMHUNHPFC-UHFFFAOYSA-N 0 0 195.225 2.625 1 0 AFAFRN c1ccc(-c2cnc3[nH]ccc3n2)cc1 149094831 1169248537 /nfs/dbraw/zinc/24/85/37/1169248537.db2.gz CJWWFVHWLZRXDM-UHFFFAOYSA-N 0 0 195.225 2.625 1 0 AFAFRN CC1=CC[C@H]2C[C@@H]1OC2(C)C 1599675 571680849 /nfs/dbraw/zinc/68/08/49/571680849.db2.gz SKBXVAOMEVOTGJ-IUCAKERBSA-N 0 0 152.237 2.520 1 0 endogenous,in-man AFAFRN CC1=CC[C@@H]2C[C@H]1OC2(C)C 1599676 571680821 /nfs/dbraw/zinc/68/08/21/571680821.db2.gz SKBXVAOMEVOTGJ-RKDXNWHRSA-N 0 0 152.237 2.520 1 0 endogenous,in-man AFAFRN COc1cc(C)cc(OC)c1Cl 13386352 571700215 /nfs/dbraw/zinc/70/02/15/571700215.db2.gz IOXKXMFPMHDABX-UHFFFAOYSA-N 0 0 186.638 2.666 1 0 endogenous,in-man AFAFRN C/C=C\CC/C=C\CCC(=O)OC 13433448 571701320 /nfs/dbraw/zinc/70/13/20/571701320.db2.gz ZYNYTTXGMNCKDP-KPDBFRNYSA-N 0 0 182.263 2.852 1 0 endogenous,world AFAFRN CC1=C[C@H](C(C)(C)O)CCC1 14588925 571713743 /nfs/dbraw/zinc/71/37/43/571713743.db2.gz WXGGKAIQYISKCW-SECBINFHSA-N 0 0 154.253 2.504 1 0 endogenous,in-man AFAFRN CC1=CCC[C@H](C(C)(C)O)C1 14588923 571713752 /nfs/dbraw/zinc/71/37/52/571713752.db2.gz KIFOHQUNUIDIGN-VIFPVBQESA-N 0 0 154.253 2.504 1 0 endogenous,in-man AFAFRN CC1=C[C@@H](C(C)(C)O)CCC1 14588924 571713794 /nfs/dbraw/zinc/71/37/94/571713794.db2.gz WXGGKAIQYISKCW-VIFPVBQESA-N 0 0 154.253 2.504 1 0 endogenous,in-man AFAFRN CC1=CCC[C@@H](C(C)(C)O)C1 14588922 571713804 /nfs/dbraw/zinc/71/38/04/571713804.db2.gz KIFOHQUNUIDIGN-SECBINFHSA-N 0 0 154.253 2.504 1 0 endogenous,in-man AFAFRN CC[C@H](C)C(=O)SCSC 14593620 571714728 /nfs/dbraw/zinc/71/47/28/571714728.db2.gz AYTNIMHIGAUCEN-LURJTMIESA-N 0 0 178.322 2.613 1 0 endogenous,in-man AFAFRN COC(C)(C)c1ccc(C)cc1 14592899 571714777 /nfs/dbraw/zinc/71/47/77/571714777.db2.gz YCCVSCJOXISVEI-UHFFFAOYSA-N 0 0 164.248 2.877 1 0 endogenous,in-man AFAFRN CC[C@@H](C)C(=O)SCSC 14593619 571714796 /nfs/dbraw/zinc/71/47/96/571714796.db2.gz AYTNIMHIGAUCEN-ZCFIWIBFSA-N 0 0 178.322 2.613 1 0 endogenous,in-man AFAFRN CC1=C([N+](=O)[O-])C[C@H](C(C)C)C=C1 14614123 571715740 /nfs/dbraw/zinc/71/57/40/571715740.db2.gz RIPRCNJJZGOFLC-SECBINFHSA-N 0 0 181.235 2.769 1 0 endogenous,in-man AFAFRN CC1(C)C=C[C@@]2(CCC(C)(C)O2)O1 14764736 571722508 /nfs/dbraw/zinc/72/25/08/571722508.db2.gz AKLWIMZXBONTDH-LLVKDONJSA-N 0 0 182.263 2.637 1 0 endogenous,in-man AFAFRN CC1(C)C=C[C@]2(CCC(C)(C)O2)O1 14764738 571722735 /nfs/dbraw/zinc/72/27/35/571722735.db2.gz AKLWIMZXBONTDH-NSHDSACASA-N 0 0 182.263 2.637 1 0 endogenous,in-man AFAFRN Cc1ccc2c(C)c(C)c(=O)oc2c1 14822244 571724854 /nfs/dbraw/zinc/72/48/54/571724854.db2.gz KAFSSZHADPCOBG-UHFFFAOYSA-N 0 0 188.226 2.718 1 0 endogenous,in-man AFAFRN CC1(C)O[C@@]2(C)C=C[C@@H]1CC2 15169330 571734692 /nfs/dbraw/zinc/73/46/92/571734692.db2.gz LOOYOTLEOHYYOV-SCZZXKLOSA-N 0 0 152.237 2.520 1 0 endogenous,in-man AFAFRN C[C@@H]1CC[C@H]2C[C@@H]1OC2(C)C 15169334 571734710 /nfs/dbraw/zinc/73/47/10/571734710.db2.gz MGRKVRJGCZXQGW-VGMNWLOBSA-N 0 0 154.253 2.600 1 0 endogenous,in-man AFAFRN CC1(C)O[C@]2(C)C=C[C@H]1CC2 15169332 571734717 /nfs/dbraw/zinc/73/47/17/571734717.db2.gz LOOYOTLEOHYYOV-WCBMZHEXSA-N 0 0 152.237 2.520 1 0 endogenous,in-man AFAFRN C[C@H]1CC[C@H]2C[C@@H]1OC2(C)C 15169336 571734725 /nfs/dbraw/zinc/73/47/25/571734725.db2.gz MGRKVRJGCZXQGW-CIUDSAMLSA-N 0 0 154.253 2.600 1 0 endogenous,in-man AFAFRN CCCC/C=C1/OC(=O)[C@H](C)[C@H]1C 33992256 571748719 /nfs/dbraw/zinc/74/87/19/571748719.db2.gz GKHOOSNEXYJMQR-HYADTZSISA-N 0 0 182.263 2.890 1 0 endogenous,in-man AFAFRN CCCC/C=C1/OC(=O)[C@H](C)[C@@H]1C 33992257 571748775 /nfs/dbraw/zinc/74/87/75/571748775.db2.gz GKHOOSNEXYJMQR-UUFMJPOISA-N 0 0 182.263 2.890 1 0 endogenous,in-man AFAFRN CCCC/C=C1/OC(=O)[C@@H](C)[C@@H]1C 33992255 571748829 /nfs/dbraw/zinc/74/88/29/571748829.db2.gz GKHOOSNEXYJMQR-FANYHQJGSA-N 0 0 182.263 2.890 1 0 endogenous,in-man AFAFRN CCCC/C=C1/OC(=O)[C@@H](C)[C@H]1C 33992254 571748882 /nfs/dbraw/zinc/74/88/82/571748882.db2.gz GKHOOSNEXYJMQR-LIHZAOSCSA-N 0 0 182.263 2.890 1 0 endogenous,in-man AFAFRN CCCCC[C@@H]1CCO[C@H](C)O1 38251273 571753001 /nfs/dbraw/zinc/75/30/01/571753001.db2.gz NZTUUEJEMACERX-VHSXEESVSA-N 0 0 172.268 2.718 1 0 endogenous,in-man AFAFRN CCCCC[C@H]1CCO[C@H](C)O1 38251274 571753072 /nfs/dbraw/zinc/75/30/72/571753072.db2.gz NZTUUEJEMACERX-UWVGGRQHSA-N 0 0 172.268 2.718 1 0 endogenous,in-man AFAFRN CCCCC[C@H]1CCO[C@@H](C)O1 38251276 571753351 /nfs/dbraw/zinc/75/33/51/571753351.db2.gz NZTUUEJEMACERX-ZJUUUORDSA-N 0 0 172.268 2.718 1 0 endogenous,in-man AFAFRN CCCCCC1O[C@@H](C)[C@@H](C)O1 38220508 571753445 /nfs/dbraw/zinc/75/34/45/571753445.db2.gz CMOJDAJROWMHLQ-ULKQDVFKSA-N 0 0 172.268 2.717 1 0 endogenous,in-man AFAFRN CCCCC[C@@H]1CCO[C@@H](C)O1 38251275 571753519 /nfs/dbraw/zinc/75/35/19/571753519.db2.gz NZTUUEJEMACERX-NXEZZACHSA-N 0 0 172.268 2.718 1 0 endogenous,in-man AFAFRN CC1=C[C@H]2C(=O)C[C@@H]1C[C@@H]2C(C)C 100780395 571832857 /nfs/dbraw/zinc/83/28/57/571832857.db2.gz JGWYWWRNBCMLOE-HBNTYKKESA-N 0 0 178.275 2.814 1 0 endogenous,in-man AFAFRN CC1=C[C@H]2C(=O)C[C@@H]1C[C@H]2C(C)C 100780393 571832908 /nfs/dbraw/zinc/83/29/08/571832908.db2.gz JGWYWWRNBCMLOE-GARJFASQSA-N 0 0 178.275 2.814 1 0 endogenous,in-man AFAFRN C[C@@H]1S[C@@H](C)S[C@@H]2CCCN12 261497510 571862765 /nfs/dbraw/zinc/86/27/65/571862765.db2.gz OJEOXDLLIADRBL-XLPZGREQSA-N 0 0 189.349 2.580 1 0 endogenous,in-man AFAFRN CC1C[C@@H]2[C@H](CC1=O)C2(C)C 207350952 571863577 /nfs/dbraw/zinc/86/35/77/571863577.db2.gz YYWGCEPNAHJPOO-SFYZADRCSA-N 0 0 152.237 2.884 1 0 AFAFRN CCCCc1nc(C)c(CC)o1 32151579 571967089 /nfs/dbraw/zinc/96/70/89/571967089.db2.gz WNOQXIPJLNOPEB-UHFFFAOYSA-N 0 0 167.252 2.888 1 0 endogenous,in-man AFAFRN CCCCc1nc(CC)c(C)o1 32152855 571967885 /nfs/dbraw/zinc/96/78/85/571967885.db2.gz PGYVZKVDXNIABS-UHFFFAOYSA-N 0 0 167.252 2.888 1 0 endogenous,in-man AFAFRN CC[C@@H]1CCC2(CC[C@@H](CC)O2)O1 13458474 571982946 /nfs/dbraw/zinc/98/29/46/571982946.db2.gz SVWMDNXXRJCGOY-DIOIDXFWSA-N 0 0 184.279 2.861 1 0 AFAFRN CC(C)=CCSC(=O)C(C)C 14590678 572010434 /nfs/dbraw/zinc/01/04/34/572010434.db2.gz GZNOAIURTRJISH-UHFFFAOYSA-N 0 0 172.293 2.868 1 0 endogenous,in-man AFAFRN CC/C=C\CCCCC(=O)OC 34589116 572098180 /nfs/dbraw/zinc/09/81/80/572098180.db2.gz IAXJWKAHMIYBRY-PLNGDYQASA-N 0 0 170.252 2.686 1 0 AFAFRN CCCCN1COc2ccccc2C1 53246673 572432964 /nfs/dbraw/zinc/43/29/64/572432964.db2.gz MCGKDDMUEPJECG-UHFFFAOYSA-N 0 0 191.274 2.639 1 0 AFAFRN CC1=CCCC1(C)C 64624822 572583265 /nfs/dbraw/zinc/58/32/65/572583265.db2.gz OHIIGLSGZTXTBM-UHFFFAOYSA-N 0 0 110.200 2.753 1 0 in-vitro AFAFRN CCCC/C=C\C1=C[C@H](C)OC1=O 14438782 573680945 /nfs/dbraw/zinc/68/09/45/573680945.db2.gz OVEBWDPQALSVNI-NMTCXDENSA-N 0 0 180.247 2.605 1 0 AFAFRN C[C@H]1[C@H](O)C=C2C(C)(C)CC=C[C@]21C 14724754 574413640 /nfs/dbraw/zinc/41/36/40/574413640.db2.gz MHUYBIUXLMLCJM-CWSCBRNRSA-N 0 0 192.302 2.916 1 0 endogenous,in-man AFAFRN C[C@H]1[C@@H](O)C=C2C(C)(C)CC=C[C@]21C 14724750 574413649 /nfs/dbraw/zinc/41/36/49/574413649.db2.gz MHUYBIUXLMLCJM-KWBADKCTSA-N 0 0 192.302 2.916 1 0 endogenous,in-man AFAFRN C[C@@H]1S[C@H]2CCCN2[C@@H](C)S1 32167034 574414046 /nfs/dbraw/zinc/41/40/46/574414046.db2.gz OJEOXDLLIADRBL-CSMHCCOUSA-N 0 0 189.349 2.580 1 0 endogenous,in-man AFAFRN C[C@@H]1S[C@@H](C)S[C@H]2CCCN12 32167028 574414049 /nfs/dbraw/zinc/41/40/49/574414049.db2.gz OJEOXDLLIADRBL-RNJXMRFFSA-N 0 0 189.349 2.580 1 0 endogenous,in-man AFAFRN C[C@H]1S[C@H]2CCCN2[C@@H](C)S1 32167032 574414063 /nfs/dbraw/zinc/41/40/63/574414063.db2.gz OJEOXDLLIADRBL-PRJMDXOYSA-N 0 0 189.349 2.580 1 0 endogenous,in-man AFAFRN C[C@@H]1S[C@H](C)N2CCC[C@H]2S1 100776435 574418663 /nfs/dbraw/zinc/41/86/63/574418663.db2.gz OJEOXDLLIADRBL-BWZBUEFSSA-N 0 0 189.349 2.580 1 0 endogenous,in-man AFAFRN C[C@H]1S[C@H](C)N2CCC[C@H]2S1 100776433 574418666 /nfs/dbraw/zinc/41/86/66/574418666.db2.gz OJEOXDLLIADRBL-GJMOJQLCSA-N 0 0 189.349 2.580 1 0 endogenous,in-man AFAFRN CCSC(C)(C)CC 32163209 325598389 /nfs/dbraw/zinc/59/83/89/325598389.db2.gz CHNQQTFNKSVKRG-UHFFFAOYSA-N 0 0 132.272 2.928 1 0 AFAFRN C1=C[C@H]2CC[C@@H]1ON2c1ccccc1 1017353 132193473 /nfs/dbraw/zinc/19/34/73/132193473.db2.gz SWADYRHRRIXQKS-NWDGAFQWSA-N 0 0 187.242 2.525 1 0 AFAFRN C/C=C1/C[C@H]2C=C[C@@H]1C2 80584396 166067103 /nfs/dbraw/zinc/06/71/03/166067103.db2.gz OJOWICOBYCXEKR-GAFWVPIUSA-N 0 0 120.195 2.529 1 0 AFAFRN C1=C[C@@H]2C[C@@H](c3ccccc3)O[C@@H]2O1 39039003 166077277 /nfs/dbraw/zinc/07/72/77/166077277.db2.gz TWNWMXXKBXNKAW-WOPDTQHZSA-N 0 0 188.226 2.634 1 0 AFAFRN C1=C[C@@H]2C[C@H](C3CCCCC3)O[C@@H]2O1 36466898 166077538 /nfs/dbraw/zinc/07/75/38/166077538.db2.gz GAEVKAFGESOSHS-UTUOFQBUSA-N 0 0 194.274 2.842 1 0 AFAFRN C1=C[C@@H]2C[C@@H](C3CCCCC3)O[C@@H]2O1 36466897 166077819 /nfs/dbraw/zinc/07/78/19/166077819.db2.gz GAEVKAFGESOSHS-WOPDTQHZSA-N 0 0 194.274 2.842 1 0 AFAFRN C1=C[C@@H]2C[C@H](c3ccccc3)O[C@@H]2O1 39039004 166078466 /nfs/dbraw/zinc/07/84/66/166078466.db2.gz TWNWMXXKBXNKAW-UTUOFQBUSA-N 0 0 188.226 2.634 1 0 AFAFRN C1CCC([C@@H]2C[C@@H]3CCO[C@@H]3O2)CC1 103293555 166089659 /nfs/dbraw/zinc/08/96/59/166089659.db2.gz DUWPHVMXXCIVFX-SDDRHHMPSA-N 0 0 196.290 2.718 1 0 AFAFRN C1CCC([C@H]2C[C@@H]3CCO[C@@H]3O2)CC1 103293557 166089665 /nfs/dbraw/zinc/08/96/65/166089665.db2.gz DUWPHVMXXCIVFX-QJPTWQEYSA-N 0 0 196.290 2.718 1 0 AFAFRN C=C/C=C\C=C\[S@@](=O)/C=C/C 28109094 166141098 /nfs/dbraw/zinc/14/10/98/166141098.db2.gz DETVMUKHZHCGFR-SRECHERJSA-N 0 0 168.261 2.525 1 0 AFAFRN C=C/C=C/c1cc2ccccc2c(=O)o1 40917832 166141158 /nfs/dbraw/zinc/14/11/58/166141158.db2.gz NCJLODXKOVAPFB-XVNBXDOJSA-N 0 0 198.221 2.992 1 0 AFAFRN C=C/C=C\c1cc2ccccc2c(=O)o1 13380353 166141526 /nfs/dbraw/zinc/14/15/26/166141526.db2.gz NCJLODXKOVAPFB-CLTKARDFSA-N 0 0 198.221 2.992 1 0 AFAFRN C=C/C=C\C=C\[S@](=O)/C=C/C 28109088 166141979 /nfs/dbraw/zinc/14/19/79/166141979.db2.gz DETVMUKHZHCGFR-KEFBUYIOSA-N 0 0 168.261 2.525 1 0 AFAFRN C=C/C=C\C/C=C/C 96328168 166142486 /nfs/dbraw/zinc/14/24/86/166142486.db2.gz PKHBEGZTQNOZLP-GUBXDBFYSA-N 0 0 108.184 2.695 1 0 AFAFRN C=C1C=C(CCCCCC)C(=O)O1 103299587 166144752 /nfs/dbraw/zinc/14/47/52/166144752.db2.gz WLMYYBGXFHDHQE-UHFFFAOYSA-N 0 0 180.247 2.954 1 0 AFAFRN C=C1OC(=O)c2cc(C)c(Cl)cc21 96284714 166150881 /nfs/dbraw/zinc/15/08/81/166150881.db2.gz AMXNPKDMNQCZHX-UHFFFAOYSA-N 0 0 194.617 2.790 1 0 AFAFRN CC(=O)C(C)(C)CCC(C)(C)C(C)=O 1642209 166235581 /nfs/dbraw/zinc/23/55/81/166235581.db2.gz HQMGKHLRNOJTKX-UHFFFAOYSA-N 0 0 198.306 2.997 1 0 AFAFRN CC(=O)O[C@@H]1C[C@]2(C)CC[C@H]1C2(C)C 84758358 166291103 /nfs/dbraw/zinc/29/11/03/166291103.db2.gz KCDFSJZEDNTQMC-FOGDFJRCSA-N 0 0 196.290 2.764 1 0 in-man AFAFRN CC(=O)O[C@H]1CC[C@@H]2CCCC[C@H]2C1 2571333 166292154 /nfs/dbraw/zinc/29/21/54/166292154.db2.gz XKCLIPLFEJSOAT-SRVKXCTJSA-N 0 0 196.290 2.908 1 0 AFAFRN CC(=O)O[C@]1(C)C=C[C@@H]2C[C@H]1C2(C)C 36372774 166292171 /nfs/dbraw/zinc/29/21/71/166292171.db2.gz LOEQWAGKFSLDQD-JFGNBEQYSA-N 0 0 194.274 2.540 1 0 AFAFRN CC(=O)O[C@H]1C[C@]2(C)CC[C@H]1C2(C)C 84758359 166293337 /nfs/dbraw/zinc/29/33/37/166293337.db2.gz KCDFSJZEDNTQMC-SCVCMEIPSA-N 0 0 196.290 2.764 1 0 in-man AFAFRN CC(=O)Oc1cccc(CC(C)C)c1 45484953 166294552 /nfs/dbraw/zinc/29/45/52/166294552.db2.gz UHZAJNDVWUQIRB-UHFFFAOYSA-N 0 0 192.258 2.810 1 0 AFAFRN CC(C)(C)N1CC2(CCCCC2)C1=O 1613209 166360718 /nfs/dbraw/zinc/36/07/18/166360718.db2.gz GCFCTYSFWNCODX-UHFFFAOYSA-N 0 0 195.306 2.578 1 0 AFAFRN CC(C)=CCC[C@@]1(C)[C@H]2C(=O)OC[C@H]21 5541792 166415857 /nfs/dbraw/zinc/41/58/57/166415857.db2.gz GUCZDYSAJOJBCK-CKYFFXLPSA-N 0 0 194.274 2.542 1 0 AFAFRN CC(C)=CCC[C@]1(C)[C@H]2C(=O)OC[C@H]21 5541795 166416770 /nfs/dbraw/zinc/41/67/70/166416770.db2.gz GUCZDYSAJOJBCK-FOGDFJRCSA-N 0 0 194.274 2.542 1 0 AFAFRN CC/C=C(\C)c1ccc(C)c(=O)o1 72127507 166659739 /nfs/dbraw/zinc/65/97/39/166659739.db2.gz PBQULXLDQBOQEV-VMPITWQZSA-N 0 0 178.231 2.762 1 0 AFAFRN CCCCC[C@@H]1CCOC(=O)C1 40916545 166873002 /nfs/dbraw/zinc/87/30/02/166873002.db2.gz KZHAIQMVAKFEJT-SECBINFHSA-N 0 0 170.252 2.520 1 0 AFAFRN CCCCCc1nccnc1SC 26671565 166878627 /nfs/dbraw/zinc/87/86/27/166878627.db2.gz QPQMKGUVJKDKOV-UHFFFAOYSA-N 0 0 196.319 2.931 1 0 AFAFRN CCCCCc1nccnc1OCC 26671537 166878791 /nfs/dbraw/zinc/87/87/91/166878791.db2.gz ZTFRROZFJBQMHI-UHFFFAOYSA-N 0 0 194.278 2.608 1 0 AFAFRN CCCCCc1cc(C)oc(=O)c1 27094084 166879492 /nfs/dbraw/zinc/87/94/92/166879492.db2.gz CHJDELRTRXZRAI-UHFFFAOYSA-N 0 0 180.247 2.681 1 0 AFAFRN CCCCc1cccc(OC(C)=O)c1 40380619 166933084 /nfs/dbraw/zinc/93/30/84/166933084.db2.gz DUHCGBDRZWTZJP-UHFFFAOYSA-N 0 0 192.258 2.955 1 0 AFAFRN CCCOc1ccc2c(c1)C[C@@H](C)O2 98085624 167020011 /nfs/dbraw/zinc/02/00/11/167020011.db2.gz BHFGCOXPPLNMPS-SECBINFHSA-N 0 0 192.258 2.799 1 0 AFAFRN CCCOc1ccc2c(c1)C[C@H](C)O2 98085623 167020080 /nfs/dbraw/zinc/02/00/80/167020080.db2.gz BHFGCOXPPLNMPS-VIFPVBQESA-N 0 0 192.258 2.799 1 0 AFAFRN CCC[C@@H](C)c1oc(=O)cc(O)c1C 61944965 167039382 /nfs/dbraw/zinc/03/93/82/167039382.db2.gz UVXUZQYPELYJOD-SSDOTTSWSA-N 0 0 196.246 2.557 3 0 AFAFRN CCC[C@H](C)c1oc(=O)cc(O)c1C 61944966 167074566 /nfs/dbraw/zinc/07/45/66/167074566.db2.gz UVXUZQYPELYJOD-ZETCQYMHSA-N 0 0 196.246 2.557 3 0 AFAFRN CCCc1ccnn1-c1ccccc1 34204221 167105206 /nfs/dbraw/zinc/10/52/06/167105206.db2.gz VICXKFLOMKMGEH-UHFFFAOYSA-N 0 0 186.258 2.825 1 0 endogenous,in-man AFAFRN CCCc1cccc(OC(C)=O)c1 40980427 167106925 /nfs/dbraw/zinc/10/69/25/167106925.db2.gz ODSGQWTYJFXIFR-UHFFFAOYSA-N 0 0 178.231 2.564 1 0 AFAFRN CCCc1sc(C)nc1CC 32180007 167116544 /nfs/dbraw/zinc/11/65/44/167116544.db2.gz JDGOETBULMDHIE-UHFFFAOYSA-N 0 0 169.293 2.966 1 0 endogenous,in-man AFAFRN CC[C@H]1CCC2(CC[C@H](CC)O2)O1 13458472 167675114 /nfs/dbraw/zinc/67/51/14/167675114.db2.gz SVWMDNXXRJCGOY-QRHSGQBVSA-N 0 0 184.279 2.861 1 0 AFAFRN CCc1cccc(/C=C(\C)[N+](=O)[O-])c1 64503781 167746377 /nfs/dbraw/zinc/74/63/77/167746377.db2.gz XNRJKUVBQPOENP-VQHVLOKHSA-N 0 0 191.230 2.887 1 0 AFAFRN CNc1ccc(-c2cccnc2)s1 28120935 168064895 /nfs/dbraw/zinc/06/48/95/168064895.db2.gz OUEHWWLIEPNPDR-UHFFFAOYSA-N 0 0 190.271 2.852 1 0 in-vivo AFAFRN COC(=O)C(C)(C)[C@H]1CC=C(C)CC1 59585748 168080370 /nfs/dbraw/zinc/08/03/70/168080370.db2.gz LYJKDFBQDFZXCX-JTQLQIEISA-N 0 0 196.290 2.932 1 0 biogenic,in-vitro AFAFRN COC(=O)C(C)(C)[C@@H]1CC=C(C)CC1 84400775 168080905 /nfs/dbraw/zinc/08/09/05/168080905.db2.gz LYJKDFBQDFZXCX-SNVBAGLBSA-N 0 0 196.290 2.932 1 0 AFAFRN COc1cc2c3ccccc3nc-2c[nH]1 100640622 168240444 /nfs/dbraw/zinc/24/04/44/168240444.db2.gz VFPUCBWBLOQFPU-UHFFFAOYSA-N 0 0 198.225 2.676 1 0 in-vivo AFAFRN COc1cc2c(cn1)Cc1ccccc1-2 40861375 168241087 /nfs/dbraw/zinc/24/10/87/168241087.db2.gz UIHSQLQHEBOLDO-UHFFFAOYSA-N 0 0 197.237 2.661 1 0 AFAFRN COc1ccc(-c2ccn(C)c2)cc1 29131043 168242820 /nfs/dbraw/zinc/24/28/20/168242820.db2.gz RCZFNTKQFCLMKE-UHFFFAOYSA-N 0 0 187.242 2.701 1 0 AFAFRN COc1cccc(-c2ccn(C)c2)c1 29130960 168266987 /nfs/dbraw/zinc/26/69/87/168266987.db2.gz GNCADXZFVLOIEH-UHFFFAOYSA-N 0 0 187.242 2.701 1 0 AFAFRN COc1ccsc1-c1cccnc1 28816764 168279333 /nfs/dbraw/zinc/27/93/33/168279333.db2.gz FVBMIDCFJYGDOV-UHFFFAOYSA-N 0 0 191.255 2.819 1 0 AFAFRN CSc1cc(C)oc1C 6069855 168308805 /nfs/dbraw/zinc/30/88/05/168308805.db2.gz DWAOFMNMQUXUGG-UHFFFAOYSA-N 0 0 142.223 2.618 1 0 endogenous,in-man AFAFRN C[C@H]1CCCC2(CCC[C@H](C)O2)O1 15119715 168597533 /nfs/dbraw/zinc/59/75/33/168597533.db2.gz AHOKGTBIWXGZNE-QRHSGQBVSA-N 0 0 184.279 2.861 1 0 AFAFRN Cc1ccnc2c1[nH]c1ccccc12 101000361 168792756 /nfs/dbraw/zinc/79/27/56/168792756.db2.gz KIWWMTMAEZCXDJ-UHFFFAOYSA-N 0 0 182.226 2.976 1 0 AFAFRN Cc1cccc([C@@H]2CC=CC(=O)O2)c1 72123433 168873281 /nfs/dbraw/zinc/87/32/81/168873281.db2.gz OSMQIWAXDZECBO-NSHDSACASA-N 0 0 188.226 2.539 1 0 AFAFRN Cc1cccc2cc(=O)[nH]c(C)c12 8584589 168882323 /nfs/dbraw/zinc/88/23/23/168882323.db2.gz QPDNKWXGVLKHIV-UHFFFAOYSA-N 0 0 173.215 2.557 3 0 AFAFRN Cc1nc(C)c(Cc2ccccc2)o1 1645091 168934606 /nfs/dbraw/zinc/93/46/06/168934606.db2.gz QOOMBUBMRAJRJS-UHFFFAOYSA-N 0 0 187.242 2.882 1 0 AFAFRN Cn1cc2c(n1)-c1ccccc1CCC2 13537833 169043059 /nfs/dbraw/zinc/04/30/59/169043059.db2.gz VZBSCJMQSAJULG-UHFFFAOYSA-N 0 0 198.269 2.576 1 0 AFAFRN Cn1ccc(-c2cccc(F)c2)c1 29130968 169043296 /nfs/dbraw/zinc/04/32/96/169043296.db2.gz CDDLPMPVMSPVIM-UHFFFAOYSA-N 0 0 175.206 2.831 1 0 AFAFRN Cn1cc2ccccc2c2ccnc1-2 45347324 169043491 /nfs/dbraw/zinc/04/34/91/169043491.db2.gz JRWIJVJNIFCISL-UHFFFAOYSA-N 0 0 182.226 2.678 1 0 AFAFRN Cn1cc2nccc-2c2ccccc21 101941194 169043981 /nfs/dbraw/zinc/04/39/81/169043981.db2.gz QNMJVZJCKXNKJL-UHFFFAOYSA-N 0 0 182.226 2.678 1 0 AFAFRN Cn1ccc2nc3ccccc3c-2c1 101461497 169047470 /nfs/dbraw/zinc/04/74/70/169047470.db2.gz QCKPPJYQWXOQMU-UHFFFAOYSA-N 0 0 182.226 2.678 1 0 AFAFRN Cn1ncc2c1-c1ccccc1CCC2 13537818 169064654 /nfs/dbraw/zinc/06/46/54/169064654.db2.gz NWLVBFBIXPQCES-UHFFFAOYSA-N 0 0 198.269 2.576 1 0 AFAFRN FC1=C2[C@H]([C@H]3CC[C@@H]2C3)C1(F)F 105517170 169076068 /nfs/dbraw/zinc/07/60/68/169076068.db2.gz QLYYIJDGWYWZHG-ZDLURKLDSA-N 0 0 174.165 2.905 1 0 AFAFRN FC1=C2[C@H]3CC[C@H](C3)[C@@H]2C1(F)F 105517174 169076825 /nfs/dbraw/zinc/07/68/25/169076825.db2.gz QLYYIJDGWYWZHG-BFHQHQDPSA-N 0 0 174.165 2.905 1 0 AFAFRN Fc1cccc(F)c1-c1ncco1 40567261 169086284 /nfs/dbraw/zinc/08/62/84/169086284.db2.gz WVGKDQHEZXAQOP-UHFFFAOYSA-N 0 0 181.141 2.620 1 0 AFAFRN O=C1CCc2cc3ccccc3cc2O1 13560938 169377519 /nfs/dbraw/zinc/37/75/19/169377519.db2.gz WQCXXQXGKFLMLP-UHFFFAOYSA-N 0 0 198.221 2.691 1 0 AFAFRN O=C1C[C@@H](CCC2CCCCC2)CO1 39018251 169380773 /nfs/dbraw/zinc/38/07/73/169380773.db2.gz MXBNQDCRNSRESH-LLVKDONJSA-N 0 0 196.290 2.910 1 0 AFAFRN O=C1C[C@H](CCC2CCCCC2)CO1 39018252 169382226 /nfs/dbraw/zinc/38/22/26/169382226.db2.gz MXBNQDCRNSRESH-NSHDSACASA-N 0 0 196.290 2.910 1 0 AFAFRN O=NC=C1Nc2cc(Cl)ccc2O1 100498079 169408527 /nfs/dbraw/zinc/40/85/27/169408527.db2.gz LDHKWOJTNDLXTN-XBXARRHUSA-N 0 0 196.593 2.710 3 0 AFAFRN O=NN1[C@H]2CC[C@@H]1c1ccccc12 71296350 169408665 /nfs/dbraw/zinc/40/86/65/169408665.db2.gz DTOLTUCMIBJHNI-AOOOYVTPSA-N 0 0 174.203 2.560 1 0 AFAFRN O=Nc1ccc(Nn2cccc2)cc1 28758969 169408932 /nfs/dbraw/zinc/40/89/32/169408932.db2.gz LUZWKHAAJVTDFB-UHFFFAOYSA-N 0 0 187.202 2.761 1 0 AFAFRN Oc1cccc2cc(C3CC3)cnc12 64645723 169459838 /nfs/dbraw/zinc/45/98/38/169459838.db2.gz CTBOAWNGYWNFBV-UHFFFAOYSA-N 0 0 185.226 2.818 1 0 AFAFRN c1cc2c(cn1)cnc1cscc12 481001 169472812 /nfs/dbraw/zinc/47/28/12/169472812.db2.gz OHDFAXVXAMAICU-UHFFFAOYSA-N 0 0 186.239 2.845 3 0 AFAFRN c1ccc(-c2cc3nccnc3[nH]2)cc1 101242388 169474476 /nfs/dbraw/zinc/47/44/76/169474476.db2.gz XUVTUDPRJZXZKS-UHFFFAOYSA-N 0 0 195.225 2.577 1 0 AFAFRN c1ccc([C@H]2CCc3n[nH]cc3C2)cc1 63539542 169478079 /nfs/dbraw/zinc/47/80/79/169478079.db2.gz IKYYBGDSXDEYBE-NSHDSACASA-N 0 0 198.269 2.682 1 0 AFAFRN CC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C 1850908 171003708 /nfs/dbraw/zinc/00/37/08/171003708.db2.gz BKATZVAUANSCKN-GHMZBOCLSA-N 0 0 194.274 2.542 1 0 endogenous,in-man AFAFRN c1ccc(C2=NN2c2ccccc2)cc1 5542341 171017679 /nfs/dbraw/zinc/01/76/79/171017679.db2.gz FXMVZKYGAVJYHU-UHFFFAOYSA-N 0 0 194.237 2.868 1 0 AFAFRN CC1(C)[C@H]2CC=C(CCOC=O)[C@@H]1C2 5765702 171018446 /nfs/dbraw/zinc/01/84/46/171018446.db2.gz AUZXOWYWPAMYTN-QWRGUYRKSA-N 0 0 194.274 2.542 1 0 AFAFRN CCSC(=O)c1ccc(OC)cc1 6411451 171019726 /nfs/dbraw/zinc/01/97/26/171019726.db2.gz SXWYEKVBZGARII-UHFFFAOYSA-N 0 0 196.271 2.589 1 0 AFAFRN C/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1 13473241 171027666 /nfs/dbraw/zinc/02/76/66/171027666.db2.gz BSYGRJDZFKCKNE-CYNMXQHZSA-N 0 0 181.304 2.732 1 0 AFAFRN CC/C=C/CCC[C@@H]1CCC(=O)O1 26674446 171045549 /nfs/dbraw/zinc/04/55/49/171045549.db2.gz FSXCSXJXVQQRJC-HMDXOVGESA-N 0 0 182.263 2.829 1 0 AFAFRN CC/C=C/CCC[C@H]1CCC(=O)O1 26674449 171046104 /nfs/dbraw/zinc/04/61/04/171046104.db2.gz FSXCSXJXVQQRJC-FSIBCCDJSA-N 0 0 182.263 2.829 1 0 AFAFRN c1ccc(CCOCC2CC2)cc1 28762706 171047670 /nfs/dbraw/zinc/04/76/70/171047670.db2.gz IMMLLRMUJKQLAO-UHFFFAOYSA-N 0 0 176.259 2.656 1 0 AFAFRN CCCN(CCC)C(=O)SC 33986672 171052126 /nfs/dbraw/zinc/05/21/26/171052126.db2.gz YRDXDHADVUGAPZ-UHFFFAOYSA-N 0 0 175.297 2.591 1 0 AFAFRN O=C1C=C(CCC2CCCCC2)CO1 34414770 171054807 /nfs/dbraw/zinc/05/48/07/171054807.db2.gz PBDSMSIBVKKNJT-UHFFFAOYSA-N 0 0 194.274 2.830 1 0 AFAFRN CCSC(=O)N1C=CC=CC=C1 59144373 171101520 /nfs/dbraw/zinc/10/15/20/171101520.db2.gz NJJQUPDAFCELJN-UHFFFAOYSA-N 0 0 181.260 2.759 1 0 AFAFRN c1ccc([C@@H]2CCc3n[nH]cc3C2)cc1 63539540 171104321 /nfs/dbraw/zinc/10/43/21/171104321.db2.gz IKYYBGDSXDEYBE-LLVKDONJSA-N 0 0 198.269 2.682 1 0 AFAFRN CCC/C=C\C=C\C=C/C(=O)OC 85475900 171132508 /nfs/dbraw/zinc/13/25/08/171132508.db2.gz DLNQRJFVXCCDKL-BGDVVUGTSA-N 0 0 180.247 2.628 1 0 AFAFRN Cc1ccc2c(c1)C(N=O)C(=O)N2 95545420 171136167 /nfs/dbraw/zinc/13/61/67/171136167.db2.gz KVSDYOWXCHPWQI-UHFFFAOYSA-N 0 0 176.175 2.580 1 0 AFAFRN CCCCc1cc2ccnc(N)c2o1 96283069 171140901 /nfs/dbraw/zinc/14/09/01/171140901.db2.gz BBMJIIIUNYCEJB-UHFFFAOYSA-N 0 0 190.246 2.753 1 0 AFAFRN O=c1oc2ccccc2c2[nH]ccc12 101491387 171145780 /nfs/dbraw/zinc/14/57/80/171145780.db2.gz UVTVJUCPMXQAQP-UHFFFAOYSA-N 0 0 185.182 2.638 1 0 AFAFRN CCC/C=C/C/C=C/C=C/CNO 103259237 171147444 /nfs/dbraw/zinc/14/74/44/171147444.db2.gz ILQSUHFMUPOUOZ-FAMOWBKMSA-N 0 0 181.279 2.824 1 0 AFAFRN N/C(=C\c1ccccc1)c1ccncc1 103123484 171163838 /nfs/dbraw/zinc/16/38/38/171163838.db2.gz ORJRBAOWGJGOLS-RAXLEYEMSA-N 0 0 196.253 2.538 1 0 AFAFRN CC/C=C\C/C=C\C[C@@H]1CCC(=O)O1 165248686 171195183 /nfs/dbraw/zinc/19/51/83/171195183.db2.gz YNHBLISDDXOUDQ-GRBDCXSLSA-N 0 0 194.274 2.995 1 0 AFAFRN C/C1=C\COC(=O)CC/C(C)=C/CC1 31459740 171225646 /nfs/dbraw/zinc/22/56/46/171225646.db2.gz LTKMOZLKRXORCG-HZLOGALDSA-N 0 0 194.274 2.996 1 0 AFAFRN C=C/C=C\c1ccc(OC)c(OC)c1 95910745 290744739 /nfs/dbraw/zinc/74/47/39/290744739.db2.gz JFHQUUYHTBVHHK-WAYWQWQTSA-N 0 0 190.242 2.903 1 0 biogenic,in-vitro AFAFRN CC(=O)OC(C)(C)[C@@H]1C=C[C@@H](C)CC1 85644663 290745328 /nfs/dbraw/zinc/74/53/28/290745328.db2.gz XFJWMJIZKLODIH-MWLCHTKSSA-N 0 0 196.290 2.930 1 0 biogenic,in-vitro AFAFRN CC/C(C)=C1\OC(=O)C2=C1CCC=C2 12153890 290745883 /nfs/dbraw/zinc/74/58/83/290745883.db2.gz JSAGQSYYJRLUSG-FLIBITNWSA-N 0 0 190.242 2.874 1 0 biogenic,in-vitro AFAFRN CC(=O)O[C@]1(C)CC[C@]2(C(C)C)C[C@H]12 33952421 290745886 /nfs/dbraw/zinc/74/58/86/290745886.db2.gz MYCFGFMJUUNKBN-IJLUTSLNSA-N 0 0 196.290 2.764 1 0 biogenic,in-vitro AFAFRN CC(C)O[C@@H]1CCC[C@H](C)C1 33832703 290745889 /nfs/dbraw/zinc/74/58/89/290745889.db2.gz LXJQGSJHOKQAPO-VHSXEESVSA-N 0 0 156.269 2.990 1 0 biogenic,in-vitro AFAFRN CC(C)[C@@]12CC(=O)[C@@H](C)[C@@H]1C2 103534638 290745890 /nfs/dbraw/zinc/74/58/90/290745890.db2.gz AEUBWVMDEDPHBC-OYNCUSHFSA-N 0 0 152.237 2.740 1 0 biogenic,in-vitro AFAFRN CC1(C)[C@@H]2C[C@@H]3[C@H]1[C@]3(C)C2 85541316 290745935 /nfs/dbraw/zinc/74/59/35/290745935.db2.gz NZXWDTCLMXDSHY-FDDDBJFASA-N 0 0 136.238 2.689 1 0 biogenic,in-vitro AFAFRN CCCC[C@@H]1OC(=O)C2=C1CCCC2 33829995 290746505 /nfs/dbraw/zinc/74/65/05/290746505.db2.gz DFZMOCJBLJBSMV-NSHDSACASA-N 0 0 194.274 2.973 1 0 biogenic,in-vitro AFAFRN CCCCC1CCC1 59587059 290746512 /nfs/dbraw/zinc/74/65/12/290746512.db2.gz RFLJRIWHBUSIOM-UHFFFAOYSA-N 0 0 112.216 2.977 1 0 biogenic,in-vitro AFAFRN CCCC[C@@H]1OC(=O)[C@@H]2CCCC=C12 33830260 290746516 /nfs/dbraw/zinc/74/65/16/290746516.db2.gz MJPMPMZXJIZPRE-MNOVXSKESA-N 0 0 194.274 2.829 1 0 biogenic,in-vitro AFAFRN C[C@]12CC[C@H]3[C@H](CCC[C@]31C)[C@H]2O 85545709 290747022 /nfs/dbraw/zinc/74/70/22/290747022.db2.gz AFOQGMFLZSZIBS-PREPNJAASA-N 0 0 180.291 2.584 1 0 biogenic,in-vitro AFAFRN Cc1ccc2c(c1O)C=CC(C)(C)O2 70455495 290747015 /nfs/dbraw/zinc/74/70/15/290747015.db2.gz ZFDKRGFLBTXXLB-UHFFFAOYSA-N 0 0 190.242 2.885 1 0 biogenic,in-vitro AFAFRN c1cc2ncc3ccsc3c2cn1 480997 351280856 /nfs/dbraw/zinc/28/08/56/351280856.db2.gz GLMNZDZLAAHQOL-UHFFFAOYSA-N 0 0 186.239 2.845 1 0 in-vitro AFAFRN CCCCCC[C@@H]1CC(=O)C=C1O 14439077 573679939 /nfs/dbraw/zinc/67/99/39/573679939.db2.gz XVMHOOYMJFUEQW-SECBINFHSA-N 0 0 182.263 2.505 1 0 endogenous,in-man AFAFRN CCCCCC[C@H]1CC(=O)C=C1O 14439079 573682696 /nfs/dbraw/zinc/68/26/96/573682696.db2.gz XVMHOOYMJFUEQW-VIFPVBQESA-N 0 0 182.263 2.505 1 0 endogenous,in-man AFAFRN