smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=CC[C@H]2[C@H]3[C@@H]1[C@]2(C)CC[C@@H]3C(C)C ZINC000000967560 168121664 /nfs/dbraw/zinc/12/16/64/168121664.db2.gz VLXDPFLIRFYIME-GZBLMMOJSA-N 0 0 204.357 4.271 1 0 in-vitro BIAFRN CC1=C[C@@H]2Cc3occc3C(C)(C)[C@@H]2CC1 ZINC000001492927 168126259 /nfs/dbraw/zinc/12/62/59/168126259.db2.gz OSSOIKJYWQAIQR-VXGBXAGGSA-N 0 0 216.324 4.086 1 0 BIAFRN CC(C)=CCC/C(C)=C/CC[C@H](C)CCO ZINC000001532632 188274070 /nfs/dbraw/zinc/27/40/70/188274070.db2.gz OOOOFOPLSIWRAR-HNRFISLBSA-N 0 0 224.388 4.478 1 0 endogenous,in-man BIAFRN CC(C)=CCC/C(C)=C\CC[C@H](C)CCO ZINC000001532633 574411220 /nfs/dbraw/zinc/41/12/20/574411220.db2.gz OOOOFOPLSIWRAR-MZLJFPOFSA-N 0 0 224.388 4.478 1 0 endogenous,in-man BIAFRN CC(C)=CCC/C(C)=C/CC[C@@H](C)CCO ZINC000001532634 571679827 /nfs/dbraw/zinc/67/98/27/571679827.db2.gz OOOOFOPLSIWRAR-AAWPKVBNSA-N 0 0 224.388 4.478 1 0 endogenous,in-man BIAFRN CC(C)=CCC/C(C)=C\CC[C@@H](C)CCO ZINC000001532635 574411210 /nfs/dbraw/zinc/41/12/10/574411210.db2.gz OOOOFOPLSIWRAR-KQGZCTBQSA-N 0 0 224.388 4.478 1 0 endogenous,in-man BIAFRN CC(C)=CCC[C@@]1(C)OC2(C)CCC1CC2 ZINC000001589494 571680984 /nfs/dbraw/zinc/68/09/84/571680984.db2.gz BAQRIYKLDIPFQB-YMAMQOFZSA-N 0 0 222.372 4.471 1 0 endogenous,in-man BIAFRN O=C1C[C@@H]2c3ccccc3CC[C@@H]2c2ccccc21 ZINC000001599933 182778988 /nfs/dbraw/zinc/77/89/88/182778988.db2.gz IMCFKEKBLFADHG-NVXWUHKLSA-N 0 0 248.325 4.087 1 0 BIAFRN CC1=C[C@H]2Cc3occc3C(C)(C)[C@H]2CC1 ZINC000001616679 168131881 /nfs/dbraw/zinc/13/18/81/168131881.db2.gz OSSOIKJYWQAIQR-RYUDHWBXSA-N 0 0 216.324 4.086 1 0 BIAFRN CC1=C[C@H]2C[C@@H](C)[C@]1(C)CCc1ccoc12 ZINC000001616743 168132410 /nfs/dbraw/zinc/13/24/10/168132410.db2.gz ONWLIEGVFPRFSF-OSAQELSMSA-N 0 0 216.324 4.302 1 0 BIAFRN CC1=C[C@H]2Cc3ccoc3C(C)(C)[C@H]2CC1 ZINC000001616744 168131641 /nfs/dbraw/zinc/13/16/41/168131641.db2.gz DIPYJSWOBDKTRL-STQMWFEESA-N 0 0 216.324 4.086 1 0 BIAFRN CCc1oc2ccc(OC)c3ccccc1c23 ZINC000001617854 172113111 /nfs/dbraw/zinc/11/31/11/172113111.db2.gz CHAVGDBTMCKJIS-UHFFFAOYSA-N 0 0 226.275 4.157 1 0 BIAFRN CCCC[P@]1(=O)C=CC(Cl)=C(C)C1 ZINC000001625783 169016693 /nfs/dbraw/zinc/01/66/93/169016693.db2.gz HHGZNPKIYQLFMA-ZDUSSCGKSA-N 0 0 218.664 4.190 1 0 BIAFRN CCCO[P@]1(=O)C=C(C)C(Cl)=C(C)C1 ZINC000001630767 169313172 /nfs/dbraw/zinc/31/31/72/169313172.db2.gz IYSRVZSJQJHCMQ-CQSZACIVSA-N 0 0 234.663 4.121 1 0 BIAFRN CC1=C[P@@](=O)(OC(C)C)CC(C)=C1Cl ZINC000001633155 168131859 /nfs/dbraw/zinc/13/18/59/168131859.db2.gz LHDZLLWPCVALHO-CQSZACIVSA-N 0 0 234.663 4.120 1 0 BIAFRN c1cc2cc(Cc3ccc4[nH]ccc4c3)ccc2[nH]1 ZINC000001650332 183374476 /nfs/dbraw/zinc/37/44/76/183374476.db2.gz LCLLKZHSCXZJDQ-UHFFFAOYSA-N 0 0 246.313 4.240 1 0 BIAFRN CCCSP(=O)(OCC)SCCC ZINC000002019782 169340540 /nfs/dbraw/zinc/34/05/40/169340540.db2.gz VJYFKVYYMZPMAB-UHFFFAOYSA-N 0 0 242.346 4.417 1 0 BIAFRN CC(C)[C@H]1CC[C@]2(C)CCCC(=O)[C@@]2(C)C1 ZINC000002037433 571682392 /nfs/dbraw/zinc/68/23/92/571682392.db2.gz HDVXJTYHXDVWQO-AEGPPILISA-N 0 0 222.372 4.208 1 0 endogenous,in-man BIAFRN CCCc1cc(C)c2cccc(CCC)c2n1 ZINC000003641040 169565234 /nfs/dbraw/zinc/56/52/34/169565234.db2.gz QGIWNSCILIDFLS-UHFFFAOYSA-N 0 0 227.351 4.448 1 0 BIAFRN Cc1ccc(-c2[nH]c3ccc(C)cc3c2C=O)cc1 ZINC000003675696 178315988 /nfs/dbraw/zinc/31/59/88/178315988.db2.gz HRYXXVTZSHXDIJ-UHFFFAOYSA-N 0 0 249.313 4.264 1 0 BIAFRN CC(C)=CCC[C@]1(C)OC2(C)CCC1CC2 ZINC000005601487 571689520 /nfs/dbraw/zinc/68/95/20/571689520.db2.gz BAQRIYKLDIPFQB-NRXISQOPSA-N 0 0 222.372 4.471 1 0 endogenous,in-man BIAFRN CS[C@@H]1C=C(C(C)C)CC[C@]1(C)SC ZINC000005715511 175547300 /nfs/dbraw/zinc/54/73/00/175547300.db2.gz HDMDTBNXVLZBIK-NEPJUHHUSA-N 0 0 230.442 4.216 1 0 BIAFRN CC1=C[P@](=O)(OC(C)C)CC(C)=C1Cl ZINC000005757408 168132989 /nfs/dbraw/zinc/13/29/89/168132989.db2.gz LHDZLLWPCVALHO-AWEZNQCLSA-N 0 0 234.663 4.120 1 0 BIAFRN CCCC[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000005784604 169014249 /nfs/dbraw/zinc/01/42/49/169014249.db2.gz UZHBKYYMQHRQFG-LBPRGKRZSA-N 0 0 237.730 4.023 1 0 BIAFRN CCCO[P@@]1(=O)C=C(C)C(Cl)=C(C)C1 ZINC000005785267 169312970 /nfs/dbraw/zinc/31/29/70/169312970.db2.gz IYSRVZSJQJHCMQ-AWEZNQCLSA-N 0 0 234.663 4.121 1 0 BIAFRN CC1=C[C@@H]2C[C@@H](C)[C@@]1(C)CCc1ccoc12 ZINC000005811330 168126478 /nfs/dbraw/zinc/12/64/78/168126478.db2.gz ONWLIEGVFPRFSF-KYOSRNDESA-N 0 0 216.324 4.302 1 0 BIAFRN CC1=C[C@@H]2C[C@H](C)[C@@]1(C)CCc1ccoc12 ZINC000005811331 168126813 /nfs/dbraw/zinc/12/68/13/168126813.db2.gz ONWLIEGVFPRFSF-LNSITVRQSA-N 0 0 216.324 4.302 1 0 BIAFRN Cc1ccc([C@@H](C)CC(=O)CC(C)C)cc1 ZINC000012153041 560211457 /nfs/dbraw/zinc/21/14/57/560211457.db2.gz FWSUEHMNQCROMJ-ZDUSSCGKSA-N 0 0 218.340 4.104 1 0 in-vitro BIAFRN CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](Nc1ccccc1)C2 ZINC000012436594 168003776 /nfs/dbraw/zinc/00/37/76/168003776.db2.gz GQQDHADMSIWBFT-INWMFGNUSA-N 0 0 229.367 4.313 1 0 BIAFRN c1ccc2nc3c(cc2c1)CCCc1ccccc1-3 ZINC000012942071 183443668 /nfs/dbraw/zinc/44/36/68/183443668.db2.gz WHIFSYKDTNFOTO-UHFFFAOYSA-N 0 0 245.325 4.391 1 0 BIAFRN CC1=CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C ZINC000013308969 290796547 /nfs/dbraw/zinc/79/65/47/290796547.db2.gz ZLQADKTVJQXDIG-SNPRPXQTSA-N 0 0 220.356 4.081 1 0 biogenic,in-vitro BIAFRN C/C(=C/C/C=C(/C)[C@@H]1CC=C(C)CC1)CO ZINC000013377597 560215676 /nfs/dbraw/zinc/21/56/76/560215676.db2.gz CUXGFNUZZPYJNJ-HLYIYZOSSA-N 0 0 220.356 4.008 1 0 biogenic,in-vitro BIAFRN CO[C@]1(C)CC[C@@H](C(C)C)[C@@H]2C=C(C)CC[C@H]21 ZINC000013381741 560215948 /nfs/dbraw/zinc/21/59/48/560215948.db2.gz AIPMVTZEIYFMRP-CAOSSQGBSA-N 0 0 236.399 4.430 1 0 biogenic,in-vitro BIAFRN COc1cc([C@@]2(C)CCCC2(C)C)cc(O)c1C ZINC000013412337 290797421 /nfs/dbraw/zinc/79/74/21/290797421.db2.gz ILUULDTXIRKIBX-MRXNPFEDSA-N 0 0 248.366 4.177 1 0 biogenic,in-vitro BIAFRN O=C1CCC/C=C\CCCCCCCC1 ZINC000013430397 290798413 /nfs/dbraw/zinc/79/84/13/290798413.db2.gz XOEMDGMZEQVNDD-XQRVVYSFSA-N 0 0 208.345 4.416 1 0 biogenic,in-vitro BIAFRN C[C@@H]1C/C(=C\c2cccnc2)c2ccccc21 ZINC000013610869 176047851 /nfs/dbraw/zinc/04/78/51/176047851.db2.gz KMRIBBKLCIMDTB-HLVNSREUSA-N 0 0 221.303 4.129 1 0 in-vivo BIAFRN C[C@H]1C/C(=C\c2cccnc2)c2ccccc21 ZINC000013610872 177061071 /nfs/dbraw/zinc/06/10/71/177061071.db2.gz KMRIBBKLCIMDTB-LQELWAHVSA-N 0 0 221.303 4.129 1 0 in-vivo BIAFRN C[C@@H]1C/C(=C/c2cccnc2)c2ccccc21 ZINC000013610875 176047894 /nfs/dbraw/zinc/04/78/94/176047894.db2.gz KMRIBBKLCIMDTB-XTCQQWIJSA-N 0 0 221.303 4.129 1 0 in-vivo BIAFRN C[C@H]1C/C(=C/c2cccnc2)c2ccccc21 ZINC000013610878 177060873 /nfs/dbraw/zinc/06/08/73/177060873.db2.gz KMRIBBKLCIMDTB-GVIGZQTCSA-N 0 0 221.303 4.129 1 0 in-vivo BIAFRN CC(C)=Cc1c2c(c(C)c(N)c1C)CC(C)(C)O2 ZINC000013652074 187251114 /nfs/dbraw/zinc/25/11/14/187251114.db2.gz JMTXTEPTMRXQTL-UHFFFAOYSA-N 0 0 245.366 4.022 1 0 BIAFRN CCCNc1c(C)c2c(c(C)c1C)OC(C)(C)C2 ZINC000013652149 169293425 /nfs/dbraw/zinc/29/34/25/169293425.db2.gz NJXMKVKFRIOUPN-UHFFFAOYSA-N 0 0 247.382 4.147 1 0 BIAFRN Cc1nc2c(/C=C/c3ccccc3)cccn2c1C ZINC000013760956 180059373 /nfs/dbraw/zinc/05/93/73/180059373.db2.gz LOYDZPBTPYPEFJ-ZHACJKMWSA-N 0 0 248.329 4.122 1 0 BIAFRN Cc1nc2c(/C=C\c3ccccc3)cccn2c1C ZINC000013760957 180058519 /nfs/dbraw/zinc/05/85/19/180058519.db2.gz LOYDZPBTPYPEFJ-KHPPLWFESA-N 0 0 248.329 4.122 1 0 BIAFRN C/C1=C/CC(C)(C)/C=C\C[C@@H](C)C(=O)CC1 ZINC000014441664 571705794 /nfs/dbraw/zinc/70/57/94/571705794.db2.gz XWFINABYEHNSEP-UVUNQYPJSA-N 0 0 220.356 4.294 1 0 endogenous,in-man BIAFRN C/C1=C/CC(C)(C)/C=C\C[C@H](C)C(=O)CC1 ZINC000014441666 571705711 /nfs/dbraw/zinc/70/57/11/571705711.db2.gz XWFINABYEHNSEP-DOJVKQKUSA-N 0 0 220.356 4.294 1 0 endogenous,in-man BIAFRN C/C1=C/CC(C)(C)/C=C/[C@@H](O)/C(C)=C\CC1 ZINC000014441735 187415066 /nfs/dbraw/zinc/41/50/66/187415066.db2.gz NLCQRJBYGGWZRQ-INSYJZFBSA-N 0 0 220.356 4.006 1 0 BIAFRN CC(C)=CCCC(=O)c1cc2cc(O)ccc2o1 ZINC000014455227 571709278 /nfs/dbraw/zinc/70/92/78/571709278.db2.gz LQWRIKCEOOIFSI-UHFFFAOYSA-N 0 0 244.290 4.068 1 0 endogenous,in-man BIAFRN Cc1oc2cc(C)c3c(c2c1C)[C@H](C)CC3 ZINC000014587225 560222530 /nfs/dbraw/zinc/22/25/30/560222530.db2.gz BZUSCMNYIZCYCE-MRVPVSSYSA-N 0 0 214.308 4.408 1 0 biogenic,in-vitro BIAFRN CCCCCC(=O)OCC[C@@H](CCC)SC ZINC000014589066 571714285 /nfs/dbraw/zinc/71/42/85/571714285.db2.gz YCHLQQVZMIQEAC-GFCCVEGCSA-N 0 0 246.416 4.032 1 0 endogenous,in-man BIAFRN CCCCCC(=O)OCC[C@H](CCC)SC ZINC000014589067 571714217 /nfs/dbraw/zinc/71/42/17/571714217.db2.gz YCHLQQVZMIQEAC-LBPRGKRZSA-N 0 0 246.416 4.032 1 0 endogenous,in-man BIAFRN CC1=C[C@H]2C[C@H](C)[C@]1(C)CCc1ccoc12 ZINC000014612099 168132300 /nfs/dbraw/zinc/13/23/00/168132300.db2.gz ONWLIEGVFPRFSF-CORIIIEPSA-N 0 0 216.324 4.302 1 0 BIAFRN CC1=CCC/C1=C\[C@@H]1CC=C(C)OC1(C)C ZINC000014721236 168117282 /nfs/dbraw/zinc/11/72/82/168117282.db2.gz MYZKUEUGZJCSJL-UELRPHRMSA-N 0 0 218.340 4.372 1 0 biogenic,in-vitro BIAFRN CCCCC/C=C\C/C=C/CCCC(=O)OC ZINC000014722253 571722210 /nfs/dbraw/zinc/72/22/10/571722210.db2.gz UZFMPMFXZHNDLT-QEFCTBRHSA-N 0 0 238.371 4.413 1 0 endogenous,in-man BIAFRN C/C=C\C=C\CCCCCCCCCO ZINC000014722276 560224942 /nfs/dbraw/zinc/22/49/42/560224942.db2.gz SDYZTPJTAFFSCK-AWYLAFAOSA-N 0 0 210.361 4.232 1 0 in-vitro BIAFRN CC1=C[C@@H]2c3cc(O)ccc3OC(C)(C)[C@@H]2CC1 ZINC000014724895 168126236 /nfs/dbraw/zinc/12/62/36/168126236.db2.gz OBJJEVJNCDBGOD-TZMCWYRMSA-N 0 0 244.334 4.003 1 0 BIAFRN CC(C)=CCC[C@@]1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 ZINC000014919440 290795837 /nfs/dbraw/zinc/79/58/37/290795837.db2.gz UTVLNNVHVYZXEC-SNPRPXQTSA-N 0 0 220.356 4.128 1 0 biogenic,in-vitro BIAFRN c1cncc(-c2ccc3c4c(cccc42)CC3)c1 ZINC000014946816 183488309 /nfs/dbraw/zinc/48/83/09/183488309.db2.gz BWVFIMXEVGYZOM-UHFFFAOYSA-N 0 0 231.298 4.000 1 0 in-vivo BIAFRN CC1=CC[C@@H]([C@@]2(C)CCC=C(C)CO2)CC1 ZINC000015153208 560229047 /nfs/dbraw/zinc/22/90/47/560229047.db2.gz MJLUPFUUUNVTOJ-HUUCEWRRSA-N 0 0 220.356 4.248 1 0 biogenic,in-vitro BIAFRN CC(C)=CCc1oc2cc(C)c(O)cc2c1C ZINC000015153266 560229052 /nfs/dbraw/zinc/22/90/52/560229052.db2.gz BVWSXPXKZJKORS-UHFFFAOYSA-N 0 0 230.307 4.264 1 0 biogenic,in-vitro BIAFRN C[C@H]1CC[C@H]2[C@H](C)CC[C@H]3C[C@@]12OC3(C)C ZINC000015160899 574413849 /nfs/dbraw/zinc/41/38/49/574413849.db2.gz GXMJXGUEPXEOGR-HYFYGGESSA-N 0 0 222.372 4.016 1 0 endogenous,in-man BIAFRN C[C@@H]1CC[C@@H]2[C@@H]1C[C@@H]1CC[C@@]2(C)OC1(C)C ZINC000015160905 571733948 /nfs/dbraw/zinc/73/39/48/571733948.db2.gz QRVMFXFSGYDNJI-WPLOAARJSA-N 0 0 222.372 4.016 1 0 endogenous,in-man BIAFRN C[C@H]1CC[C@@H]2[C@@H]1C[C@@H]1CC[C@@]2(C)OC1(C)C ZINC000015160906 571734199 /nfs/dbraw/zinc/73/41/99/571734199.db2.gz QRVMFXFSGYDNJI-RLPMIEJPSA-N 0 0 222.372 4.016 1 0 endogenous,in-man BIAFRN C[C@@H]1CC[C@H]2[C@@H]1C[C@@H]1CC[C@@]2(C)OC1(C)C ZINC000015160907 571734214 /nfs/dbraw/zinc/73/42/14/571734214.db2.gz QRVMFXFSGYDNJI-GEJOOGBSSA-N 0 0 222.372 4.016 1 0 endogenous,in-man BIAFRN C[C@H]1CC[C@H]2[C@@H]1C[C@@H]1CC[C@@]2(C)OC1(C)C ZINC000015160908 571734183 /nfs/dbraw/zinc/73/41/83/571734183.db2.gz QRVMFXFSGYDNJI-DKBOKBLXSA-N 0 0 222.372 4.016 1 0 endogenous,in-man BIAFRN CC1=C2C[C@](O)(C(C)C)CC[C@]2(C)CCC1 ZINC000015209447 560229302 /nfs/dbraw/zinc/22/93/02/560229302.db2.gz DVNBUBRLFDGNRU-GJZGRUSLSA-N 0 0 222.372 4.064 1 0 biogenic,in-vitro BIAFRN C=C/C(C)=C/C=C/[C@@](C)(O)CCC=C(C)C ZINC000015213320 188253717 /nfs/dbraw/zinc/25/37/17/188253717.db2.gz VJBVZYOKPWWGLN-RZWNWLPBSA-N 0 0 220.356 4.172 1 0 BIAFRN C=C/C(C)=C\C=C\[C@H](C)CC(=O)CC(C)C ZINC000015214179 188082283 /nfs/dbraw/zinc/08/22/83/188082283.db2.gz AWGDIGKABLURJO-VXYOINCYSA-N 0 0 220.356 4.316 1 0 BIAFRN CC(=O)[C@H]1[C@H]2CCC[C@]2(C)CC[C@H]1C(C)C ZINC000015214521 571735979 /nfs/dbraw/zinc/73/59/79/571735979.db2.gz SSCVGFQOFLDIGI-GBJTYRQASA-N 0 0 222.372 4.064 1 0 endogenous,in-man BIAFRN CC(=O)[C@H]1[C@H]2CCC[C@]2(C)CC[C@@H]1C(C)C ZINC000015214525 571735908 /nfs/dbraw/zinc/73/59/08/571735908.db2.gz SSCVGFQOFLDIGI-KBUPBQIOSA-N 0 0 222.372 4.064 1 0 endogenous,in-man BIAFRN CC(=O)[C@H]1[C@H]2CCC[C@@]2(C)CC[C@H]1C(C)C ZINC000015214528 571736510 /nfs/dbraw/zinc/73/65/10/571736510.db2.gz SSCVGFQOFLDIGI-YJNKXOJESA-N 0 0 222.372 4.064 1 0 endogenous,in-man BIAFRN CC(=O)[C@H]1[C@H]2CCC[C@@]2(C)CC[C@@H]1C(C)C ZINC000015214531 571736753 /nfs/dbraw/zinc/73/67/53/571736753.db2.gz SSCVGFQOFLDIGI-TUVASFSCSA-N 0 0 222.372 4.064 1 0 endogenous,in-man BIAFRN CC1=C[C@H]2Cc3occc3C(C)(C)[C@@H]2CC1 ZINC000015222102 168131678 /nfs/dbraw/zinc/13/16/78/168131678.db2.gz OSSOIKJYWQAIQR-NWDGAFQWSA-N 0 0 216.324 4.086 1 0 BIAFRN C/C1=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC1 ZINC000015255324 560229613 /nfs/dbraw/zinc/22/96/13/560229613.db2.gz RHCTXHCNRLCYBN-IUIKDZDGSA-N 0 0 222.372 4.086 1 0 biogenic,in-vitro BIAFRN CC(C)=C1C/C=C(\C)CC/C=C(\C)[C@@H](O)C1 ZINC000015255592 290795418 /nfs/dbraw/zinc/79/54/18/290795418.db2.gz URBDUDPFJJLTRI-UHMYVSDBSA-N 0 0 220.356 4.150 1 0 biogenic,in-vitro BIAFRN Cc1ccc(C(C)C)cc2c(C=O)ccc1-2 ZINC000015264646 571738377 /nfs/dbraw/zinc/73/83/77/571738377.db2.gz VAMFCHMEVQNLHP-UHFFFAOYSA-N 0 0 212.292 4.036 1 0 endogenous,in-man BIAFRN CC1=CCO[C@@]2(C)CCCC(C)(C)[C@@H]2CC1 ZINC000018269605 168118192 /nfs/dbraw/zinc/11/81/92/168118192.db2.gz HOKZKIGIBSWAKP-ZFWWWQNUSA-N 0 0 222.372 4.328 1 0 BIAFRN COc1ccc(Oc2ccc(C)c(C)c2)cc1 ZINC000021999333 175173446 /nfs/dbraw/zinc/17/34/46/175173446.db2.gz KFXBEQTYMQTGGY-UHFFFAOYSA-N 0 0 228.291 4.104 1 0 BIAFRN Cc1cccc2c1Sc1ccccc1O2 ZINC000026254880 179223296 /nfs/dbraw/zinc/22/32/96/179223296.db2.gz UGFMYKUFBSSFKP-UHFFFAOYSA-N 0 0 214.289 4.252 1 0 BIAFRN Cc1ccnc(-c2ccc(-c3ccccc3)cn2)c1 ZINC000026752209 179414887 /nfs/dbraw/zinc/41/48/87/179414887.db2.gz DIYUTYHAXYRSSE-UHFFFAOYSA-N 0 0 246.313 4.119 1 0 BIAFRN Cc1ccc(-c2ccc(-c3ccccn3)nc2)cc1 ZINC000026815567 178322553 /nfs/dbraw/zinc/32/25/53/178322553.db2.gz RHUGEEIIMYXFOO-UHFFFAOYSA-N 0 0 246.313 4.119 1 0 BIAFRN Nc1c(Cc2ccccc2)ccc2ccccc21 ZINC000027194598 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574414143 /nfs/dbraw/zinc/41/41/43/574414143.db2.gz GXMJXGUEPXEOGR-NLRWUALESA-N 0 0 222.372 4.016 1 0 endogenous,in-man BIAFRN CC1=CC[C@H]([C@H](C)CCC(=O)C(C)C)CC1 ZINC000033951678 560087666 /nfs/dbraw/zinc/08/76/66/560087666.db2.gz FFZCGQYOMOOQNB-KGLIPLIRSA-N 0 0 222.372 4.374 1 0 biogenic,in-vitro BIAFRN S=c1ssc2c1CCCCCC2 ZINC000033975579 183315634 /nfs/dbraw/zinc/31/56/34/183315634.db2.gz KAQBHCWMTKLONY-UHFFFAOYSA-N 0 0 216.396 4.198 1 0 BIAFRN Cc1ccc2c(c1)[nH]nc2-c1cc2ccccc2[nH]1 ZINC000034050407 178936632 /nfs/dbraw/zinc/93/66/32/178936632.db2.gz FEVPOAFGBBMYOS-UHFFFAOYSA-N 0 0 247.301 4.020 1 0 BIAFRN Oc1ccc(/C=C/c2ccccc2)c2cccnc12 ZINC000036381417 183266020 /nfs/dbraw/zinc/26/60/20/183266020.db2.gz NOQDYVNPBMKQDH-CMDGGOBGSA-N 0 0 247.297 4.111 1 0 BIAFRN CC(C)=C1O[C@]23CC[C@H]1[C@]2(C)[C@@H](C)CCC3 ZINC000038192042 290795841 /nfs/dbraw/zinc/79/58/41/290795841.db2.gz PZCSYTCRKFMIOB-MYZSUADSSA-N 0 0 220.356 4.286 1 0 biogenic,in-vitro BIAFRN CCCCn1c2ccccc2c2ccnc(C)c21 ZINC000038235457 169035117 /nfs/dbraw/zinc/03/51/17/169035117.db2.gz YTEIPPQHWOWURI-UHFFFAOYSA-N 0 0 238.334 4.298 1 0 BIAFRN C[C@@H]1CC[C@@H]2[C@@H](C)CC[C@@H]3C[C@]12OC3(C)C ZINC000038321785 560086211 /nfs/dbraw/zinc/08/62/11/560086211.db2.gz GXMJXGUEPXEOGR-BGPZULBFSA-N 0 0 222.372 4.016 1 0 biogenic,in-vitro BIAFRN Cc1c(C(C)(C)C)cc(O)cc1C(C)(C)C ZINC000038392457 560086110 /nfs/dbraw/zinc/08/61/10/560086110.db2.gz SMNGQGWPUVVORF-UHFFFAOYSA-N 0 0 220.356 4.296 1 0 biogenic,in-vitro BIAFRN C[C@@H](c1ccc(-c2ccccc2)cc1)n1ccnc1 ZINC000038592840 176012871 /nfs/dbraw/zinc/01/28/71/176012871.db2.gz XGUZZPBTOANTPR-AWEZNQCLSA-N 0 0 248.329 4.159 1 0 in-vivo BIAFRN C[C@H](c1ccc(-c2ccccc2)cc1)n1ccnc1 ZINC000038592842 177031886 /nfs/dbraw/zinc/03/18/86/177031886.db2.gz XGUZZPBTOANTPR-CQSZACIVSA-N 0 0 248.329 4.159 1 0 in-vivo BIAFRN C/C1=C\CO[C@@]2(C)CCCC(C)(C)[C@@H]2CC1 ZINC000038674119 187773860 /nfs/dbraw/zinc/77/38/60/187773860.db2.gz HOKZKIGIBSWAKP-RKIJOGDYSA-N 0 0 222.372 4.328 1 0 BIAFRN 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KDDAGEWDPAMROQ-GPXIKIIXSA-N 0 0 204.357 4.271 1 0 endogenous,in-man BIAFRN C[C@H]1CC[C@@H]2C(C)(C)C[C@@]3(C)CC=C[C@]213 ZINC000085884786 290797815 /nfs/dbraw/zinc/79/78/15/290797815.db2.gz VHIAMHVUKUKCHP-CTHBEMJXSA-N 0 0 204.357 4.415 1 0 biogenic,in-vitro BIAFRN Cc1ccc([C@]2(C)CCC=C(C)C2)cc1 ZINC000085921428 560066342 /nfs/dbraw/zinc/06/63/42/560066342.db2.gz CBJIDTHIVFGKJN-OAHLLOKOSA-N 0 0 200.325 4.383 1 0 biogenic,in-vitro BIAFRN Oc1cc2occc2c(/C=C/c2ccccc2)c1 ZINC000095553268 183256599 /nfs/dbraw/zinc/25/65/99/183256599.db2.gz GKQLNDWPJINYHA-VOTSOKGWSA-N 0 0 236.270 4.309 1 0 BIAFRN CC(=C\Cl)/C=C/c1cccc2[nH]cc(C=O)c21 ZINC000095575410 187799915 /nfs/dbraw/zinc/79/99/15/187799915.db2.gz OWLBYSCPSVERBE-WEYXYWBQSA-N 0 0 245.709 4.136 1 0 BIAFRN CC1=C[C@@H]2CC(C)(C)[C@H]1C=Cc1ccoc12 ZINC000095601907 168126192 /nfs/dbraw/zinc/12/61/92/168126192.db2.gz DLJMTCDCFXWRNP-OLZOCXBDSA-N 0 0 214.308 4.382 1 0 BIAFRN CCCCCC(=O)OC(C)(C)Cc1ccccc1 ZINC000095618200 571797512 /nfs/dbraw/zinc/79/75/12/571797512.db2.gz IRKDZQZMTAKZKQ-UHFFFAOYSA-N 0 0 248.366 4.131 1 0 endogenous,in-man BIAFRN CCCCOC(CCCC)OCCCC ZINC000095618256 571797883 /nfs/dbraw/zinc/79/78/83/571797883.db2.gz LDJYPEMHNQONGS-UHFFFAOYSA-N 0 0 216.365 4.136 1 0 endogenous,in-man BIAFRN C[C@@H]1CCC[C@@]2(C)CC[C@@H]3[C@@H](OC3(C)C)[C@H]12 ZINC000095911303 290797617 /nfs/dbraw/zinc/79/76/17/290797617.db2.gz CBZJHBRKOJFYDB-VVSAWPALSA-N 0 0 222.372 4.016 1 0 biogenic,in-vitro BIAFRN C[C@@H]1CCC[C@@]2(C)CC[C@H]3[C@H]2[C@@H]1OC3(C)C ZINC000095911323 560058266 /nfs/dbraw/zinc/05/82/66/560058266.db2.gz GAZOZLXFXCZLCJ-KDBYPZKRSA-N 0 0 222.372 4.016 1 0 biogenic,in-vitro BIAFRN C/C1=C\CC(C)(C)/C=C/C[C@@H](C)[C@H](O)CC1 ZINC000095911926 560057695 /nfs/dbraw/zinc/05/76/95/560057695.db2.gz JXLVPCWSMFUWOE-GJQBIKAXSA-N 0 0 222.372 4.086 1 0 biogenic,in-vitro BIAFRN CO[C@@]12CCC(C)=C[C@H]1[C@H](C(C)C)CC[C@H]2C ZINC000095913514 560056756 /nfs/dbraw/zinc/05/67/56/560056756.db2.gz WPYWXKMNACRLCE-FXUDXRNXSA-N 0 0 236.399 4.430 1 0 biogenic,in-vitro BIAFRN CC1=C[C@]2(C)CC[C@H]1C[C@@H]1[C@H]2CC[C@@H]1C ZINC000095914884 560055337 /nfs/dbraw/zinc/05/53/37/560055337.db2.gz XAAMMPKFMNZIIC-RCXZEQIESA-N 0 0 204.357 4.415 1 0 biogenic,in-vitro BIAFRN C[C@@H]1[C@@H]2CC[C@@]3(C)[C@@H](C2)[C@@H](C)CC[C@@]13C ZINC000095918627 290798119 /nfs/dbraw/zinc/79/81/19/290798119.db2.gz NZPVJSYXTQHIMS-RHTUOURWSA-N 0 0 206.373 4.495 1 0 biogenic,in-vitro BIAFRN Cc1ccc(C(C)C)c2c1CC[C@@H](C)C2 ZINC000096347648 178454160 /nfs/dbraw/zinc/45/41/60/178454160.db2.gz LVIDDMJSLAVTSZ-LLVKDONJSA-N 0 0 202.341 4.243 1 0 BIAFRN CC1=CC[C@@]23[C@@H]([C@@H]12)[C@@H](C(C)C)CC[C@@H]3C ZINC000096828964 571801396 /nfs/dbraw/zinc/80/13/96/571801396.db2.gz XUEHVOLRMXNRKQ-JARUQAPTSA-N 0 0 204.357 4.271 1 0 endogenous,in-man BIAFRN Cc1ccc(-c2noc(C)c2-c2ccccc2)o1 ZINC000096909031 178342798 /nfs/dbraw/zinc/34/27/98/178342798.db2.gz SXNVEZCCWFOWDA-UHFFFAOYSA-N 0 0 239.274 4.218 1 0 BIAFRN Fc1ccccc1Oc1ccnc2ccsc21 ZINC000096937297 181014880 /nfs/dbraw/zinc/01/48/80/181014880.db2.gz YNHZOIIOOPRCTF-UHFFFAOYSA-N 0 0 245.278 4.228 1 0 BIAFRN Fc1cccc(Oc2ccnc3ccsc32)c1 ZINC000096937298 181003090 /nfs/dbraw/zinc/00/30/90/181003090.db2.gz MSJILXJFGXIUIS-UHFFFAOYSA-N 0 0 245.278 4.228 1 0 BIAFRN Fc1ccccc1Nc1ccnc2ccsc21 ZINC000096937302 181014640 /nfs/dbraw/zinc/01/46/40/181014640.db2.gz UWYGMGVOWZEQMD-UHFFFAOYSA-N 0 0 244.294 4.179 1 0 BIAFRN Fc1cccc(Nc2ccnc3ccsc32)c1 ZINC000096937303 181002655 /nfs/dbraw/zinc/00/26/55/181002655.db2.gz DUDUFLYZHXZSNO-UHFFFAOYSA-N 0 0 244.294 4.179 1 0 BIAFRN CC(C)(C)c1cc2ccccc2c(=S)o1 ZINC000098081848 187290726 /nfs/dbraw/zinc/29/07/26/187290726.db2.gz ATQLLRZTUGXNHG-UHFFFAOYSA-N 0 0 218.321 4.460 1 0 BIAFRN Clc1cccc2c1CC/C2=C/c1cccnc1 ZINC000100056338 180591689 /nfs/dbraw/zinc/59/16/89/180591689.db2.gz OAISOHCDZRMGCP-XFXZXTDPSA-N 0 0 241.721 4.222 1 0 in-vivo BIAFRN CCCCc1cc2c3ccccc3nc-2c[nH]1 ZINC000100660585 169017883 /nfs/dbraw/zinc/01/78/83/169017883.db2.gz HXXGVDKGNHCARX-UHFFFAOYSA-N 0 0 224.307 4.010 1 0 BIAFRN c1ccc(-c2[nH]ccc3c4ccccc4nc2-3)cc1 ZINC000100761494 183378325 /nfs/dbraw/zinc/37/83/25/183378325.db2.gz LFLZVTISXBOMJH-UHFFFAOYSA-N 0 0 244.297 4.335 1 0 BIAFRN C[C@H]1CCCC2=CC[C@@H]3[C@@H](C3(C)C)[C@]21C ZINC000100778617 571828423 /nfs/dbraw/zinc/82/84/23/571828423.db2.gz FOBXOZMHEKILEY-QJZXMWHDSA-N 0 0 204.357 4.415 1 0 endogenous,in-man BIAFRN CC1=CCC2=C1[C@@H]1[C@H](CC[C@H]2C)C1(C)C ZINC000100779073 571830039 /nfs/dbraw/zinc/83/00/39/571830039.db2.gz YBLUUFTVJWBMRJ-LQJRIPTKSA-N 0 0 202.341 4.335 1 0 endogenous,in-man BIAFRN CC1=CCC2=C1[C@@H]1[C@H](CC[C@@H]2C)C1(C)C ZINC000100779074 571830022 /nfs/dbraw/zinc/83/00/22/571830022.db2.gz YBLUUFTVJWBMRJ-WFBYXXMGSA-N 0 0 202.341 4.335 1 0 endogenous,in-man BIAFRN CC1=CC[C@@H]2[C@@H]([C@@H]3[C@H](C)CC[C@@H]13)C2(C)C ZINC000100780041 571832458 /nfs/dbraw/zinc/83/24/58/571832458.db2.gz DJAYTQZJAJXFDU-ITGHMWBKSA-N 0 0 204.357 4.271 1 0 endogenous,in-man BIAFRN CC1=CC[C@@H]2[C@@H]([C@H]3[C@H]1CC[C@@H]3C)C2(C)C ZINC000100780043 571832478 /nfs/dbraw/zinc/83/24/78/571832478.db2.gz DJAYTQZJAJXFDU-QNSTZXKLSA-N 0 0 204.357 4.271 1 0 endogenous,in-man BIAFRN CC1=CC[C@@H]2[C@@H]([C@@H]3[C@H](C)CC[C@H]13)C2(C)C ZINC000100780045 571832467 /nfs/dbraw/zinc/83/24/67/571832467.db2.gz DJAYTQZJAJXFDU-KSTCHIGDSA-N 0 0 204.357 4.271 1 0 endogenous,in-man BIAFRN CC1=CC[C@@H]2[C@@H]([C@@H]3[C@@H](C)CC[C@H]13)C2(C)C ZINC000100780049 571832486 /nfs/dbraw/zinc/83/24/86/571832486.db2.gz DJAYTQZJAJXFDU-MRTXSQPYSA-N 0 0 204.357 4.271 1 0 endogenous,in-man BIAFRN C[C@@H]1CC=C2[C@@H]1C[C@@H]1CC[C@@]2(C)C1(C)C ZINC000100780741 571834067 /nfs/dbraw/zinc/83/40/67/571834067.db2.gz CGKPYZICXYDFLF-NWJSVONSSA-N 0 0 204.357 4.415 1 0 endogenous,in-man BIAFRN C[C@H]1CC=C2[C@@H]1C[C@@H]1CC[C@@]2(C)C1(C)C ZINC000100780742 571834024 /nfs/dbraw/zinc/83/40/24/571834024.db2.gz CGKPYZICXYDFLF-UUIJZJDISA-N 0 0 204.357 4.415 1 0 endogenous,in-man BIAFRN C[C@@H]1CC=C2[C@H]1C[C@@H]1CC[C@@]2(C)C1(C)C ZINC000100780744 571834094 /nfs/dbraw/zinc/83/40/94/571834094.db2.gz CGKPYZICXYDFLF-OXJKWZBOSA-N 0 0 204.357 4.415 1 0 endogenous,in-man BIAFRN C[C@H]1CC=C2[C@H]1C[C@@H]1CC[C@@]2(C)C1(C)C ZINC000100780746 571834002 /nfs/dbraw/zinc/83/40/02/571834002.db2.gz CGKPYZICXYDFLF-JUFZMCDQSA-N 0 0 204.357 4.415 1 0 endogenous,in-man BIAFRN C[C@@]12CC[C@H]3C(C)(C)CCC[C@@]3(C)[C@@H]1CCO2 ZINC000100781168 571834651 /nfs/dbraw/zinc/83/46/51/571834651.db2.gz YPZUZOLGGMJZJO-WMHQRMGPSA-N 0 0 236.399 4.408 1 0 endogenous,in-man BIAFRN C[C@]12CC[C@H]3C(C)(C)CCC[C@@]3(C)[C@@H]1CCO2 ZINC000100781169 571834622 /nfs/dbraw/zinc/83/46/22/571834622.db2.gz YPZUZOLGGMJZJO-UGQVUOCMSA-N 0 0 236.399 4.408 1 0 endogenous,in-man BIAFRN c1ccc(-c2ccnc3c4ccccc4[nH]c32)cc1 ZINC000100999042 183379760 /nfs/dbraw/zinc/37/97/60/183379760.db2.gz TWLOUIBZYLDLKV-UHFFFAOYSA-N 0 0 244.297 4.335 1 0 BIAFRN c1ccc(-c2cnc3c(c2)[nH]c2ccccc23)cc1 ZINC000101369333 183378398 /nfs/dbraw/zinc/37/83/98/183378398.db2.gz GUWDEEZVYKOSKB-UHFFFAOYSA-N 0 0 244.297 4.335 1 0 BIAFRN [18F]c1ccc(-c2nc3ccccc3s2)cc1 ZINC000101627067 183316531 /nfs/dbraw/zinc/31/65/31/183316531.db2.gz MWIDLEVLPMTJDU-UMSOTBISSA-N 0 0 228.282 4.102 1 0 BIAFRN CC(C)/C=C(\c1ccccc1)c1cccnc1 ZINC000103180747 188323856 /nfs/dbraw/zinc/32/38/56/188323856.db2.gz CVLVXUVBFOUCLA-LFIBNONCSA-N 0 0 223.319 4.169 1 0 BIAFRN CCC/C=C(\c1ccccc1)c1cccnc1 ZINC000103180815 187291785 /nfs/dbraw/zinc/29/17/85/187291785.db2.gz SPNHQIZNFRHUOM-LFIBNONCSA-N 0 0 223.319 4.313 1 0 BIAFRN CC(=O)c1c(C)cc2c(c1C)CCCC2(C)C ZINC000103190677 188150916 /nfs/dbraw/zinc/15/09/16/188150916.db2.gz KQCCWEASFRAGID-UHFFFAOYSA-N 0 0 230.351 4.120 1 0 BIAFRN Fc1ccc2c(c1)CCCC21CCCCC1 ZINC000103192213 180984522 /nfs/dbraw/zinc/98/45/22/180984522.db2.gz NWUBSYNAGDVSQQ-UHFFFAOYSA-N 0 0 218.315 4.364 1 0 BIAFRN CC(C)[C@@]1(C)CCCc2cc(F)ccc21 ZINC000103192339 187291152 /nfs/dbraw/zinc/29/11/52/187291152.db2.gz BVDAIPXHAUMHPY-CQSZACIVSA-N 0 0 206.304 4.076 1 0 BIAFRN CCCCCOc1cccc(OCCC)c1 ZINC000103208884 168730885 /nfs/dbraw/zinc/73/08/85/168730885.db2.gz IXMMSOSOMJBOFW-UHFFFAOYSA-N 0 0 222.328 4.044 1 0 BIAFRN CC(C)=CC[C@@H]1C(C)=CCc2c(O)ccc(O)c21 ZINC000103237230 187460032 /nfs/dbraw/zinc/46/00/32/187460032.db2.gz DNRTVBBBBIIOHX-GFCCVEGCSA-N 0 0 244.334 4.040 1 0 BIAFRN CC(C)=CC[C@H]1C(C)=CCc2c(O)ccc(O)c21 ZINC000103237233 188323852 /nfs/dbraw/zinc/32/38/52/188323852.db2.gz DNRTVBBBBIIOHX-LBPRGKRZSA-N 0 0 244.334 4.040 1 0 BIAFRN C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@H]2C)C1(C)C ZINC000103268554 177195819 /nfs/dbraw/zinc/19/58/19/177195819.db2.gz UIDUJXXQMGYOIN-XADZXUCXSA-N 0 0 206.373 4.351 1 0 biogenic BIAFRN C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@H]2C)C1(C)C ZINC000103268556 176218351 /nfs/dbraw/zinc/21/83/51/176218351.db2.gz UIDUJXXQMGYOIN-BUCHIQEDSA-N 0 0 206.373 4.351 1 0 biogenic BIAFRN Fc1ccc(/C=C/c2ccc(F)c(F)c2)cc1 ZINC000103293598 180961607 /nfs/dbraw/zinc/96/16/07/180961607.db2.gz IAHGCUNHGNQUCG-OWOJBTEDSA-N 0 0 234.220 4.274 1 0 BIAFRN Fc1ccc(/C=C/c2ccc(F)cc2F)cc1 ZINC000103293602 180962018 /nfs/dbraw/zinc/96/20/18/180962018.db2.gz VDNMIZGPUGMSHX-DAFODLJHSA-N 0 0 234.220 4.274 1 0 BIAFRN Cc1ccc(/C=C/c2ccccc2F)cc1 ZINC000103296844 178356294 /nfs/dbraw/zinc/35/62/94/178356294.db2.gz BDKFDCFAMHRCPG-ZHACJKMWSA-N 0 0 212.267 4.305 1 0 BIAFRN CC1=CC[C@H]2C[C@H]3[C@@H](C)CC[C@@]13C2(C)C ZINC000136786518 565199009 /nfs/dbraw/zinc/19/90/09/565199009.db2.gz KVQOADNSNSUAJT-GZCFXPHUSA-N 0 0 204.357 4.415 1 0 biogenic BIAFRN C[C@@H]1CC=C2[C@@H]1[C@H]1[C@@H](CC[C@H]2C)C1(C)C ZINC000136878151 571850182 /nfs/dbraw/zinc/85/01/82/571850182.db2.gz KDDAGEWDPAMROQ-OMRXRXQOSA-N 0 0 204.357 4.271 1 0 endogenous,in-man BIAFRN C/C1=C/CC(C)(C)/C=C\[C@@H](O)/C(C)=C\CC1 ZINC000138279735 188513976 /nfs/dbraw/zinc/51/39/76/188513976.db2.gz NLCQRJBYGGWZRQ-UFELYWQPSA-N 0 0 220.356 4.006 1 0 BIAFRN CC1=C[C@@H]2CC(C)(C)[C@H]1/C=C\c1ccoc12 ZINC000169299300 168126645 /nfs/dbraw/zinc/12/66/45/168126645.db2.gz DLJMTCDCFXWRNP-DRHCNIFCSA-N 0 0 214.308 4.382 1 0 BIAFRN C/C=C/C=C/c1nc2ccccc2n2cccc12 ZINC000169340774 187475470 /nfs/dbraw/zinc/47/54/70/187475470.db2.gz KCQWDKZLVDYWHN-CRBCFSCISA-N 0 0 234.302 4.077 1 0 BIAFRN C/C1=C\CC(C)(C)/C=C\[C@@H](O)/C(C)=C\CC1 ZINC000169368608 188161897 /nfs/dbraw/zinc/16/18/97/188161897.db2.gz NLCQRJBYGGWZRQ-KVLPRLIJSA-N 0 0 220.356 4.006 1 0 BIAFRN C/C1=C\CC(C)(C)/C=C/[C@@H](O)/C(C)=C\CC1 ZINC000169368609 188161954 /nfs/dbraw/zinc/16/19/54/188161954.db2.gz NLCQRJBYGGWZRQ-ZDUAFUNESA-N 0 0 220.356 4.006 1 0 BIAFRN CC(C)C[C@H]1OCCC(Cl)=C1[Si](C)(C)C ZINC000195264648 188176002 /nfs/dbraw/zinc/17/60/02/188176002.db2.gz GJIBIFVRAKWLOD-LLVKDONJSA-N 0 0 246.854 4.192 1 0 BIAFRN C[C@@H]1CC[C@@H]2[C@H](C)CC[C@H]3C[C@@]12OC3(C)C ZINC000231183724 571853116 /nfs/dbraw/zinc/85/31/16/571853116.db2.gz GXMJXGUEPXEOGR-ZHZXCYKASA-N 0 0 222.372 4.016 1 0 endogenous,in-man BIAFRN C[C@@H]1CC[C@H]2[C@H](C)CC[C@H]3C[C@@]12OC3(C)C ZINC000231183737 571853379 /nfs/dbraw/zinc/85/33/79/571853379.db2.gz GXMJXGUEPXEOGR-DGMCESFYSA-N 0 0 222.372 4.016 1 0 endogenous,in-man BIAFRN CO[C@H]1c2c(C)coc2CC2=CCC[C@H](C)[C@]21C ZINC000523041705 560029110 /nfs/dbraw/zinc/02/91/10/560029110.db2.gz DOURUFKUCXNUFX-KNXALSJPSA-N 0 0 246.350 4.194 1 0 biogenic BIAFRN c1ccc([C@@H]2CCCN2c2ccccc2)cc1 ZINC000034409178 368323853 /nfs/dbraw/zinc/32/38/53/368323853.db2.gz VBNPEDFPOFUPQW-INIZCTEOSA-N 0 0 223.319 4.028 2 0 BIAFRN c1ccc([C@H]2CCCN2c2ccccc2)cc1 ZINC000034409179 368324072 /nfs/dbraw/zinc/32/40/72/368324072.db2.gz VBNPEDFPOFUPQW-MRXNPFEDSA-N 0 0 223.319 4.028 2 0 BIAFRN C[C@@]12CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]1CCO2 ZINC000034544611 343274546 /nfs/dbraw/zinc/27/45/46/343274546.db2.gz YPZUZOLGGMJZJO-BFJAYTPKSA-N 0 0 236.399 4.408 2 0 BIAFRN C[C@@]12CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]1CCO2 ZINC000034544612 343274654 /nfs/dbraw/zinc/27/46/54/343274654.db2.gz YPZUZOLGGMJZJO-DARAHFNDSA-N 0 0 236.399 4.408 2 0 BIAFRN O=C1/C=C\CCCCCCCCCCCCO1 ZINC000034592045 343275340 /nfs/dbraw/zinc/27/53/40/343275340.db2.gz KHLFMZDGADSQGR-QBFSEMIESA-N 0 0 238.371 4.391 2 0 BIAFRN CC1=CC[C@@]23[C@@H]([C@@H]12)[C@@H](C(C)C)CC[C@H]3C ZINC000059206760 168122370 /nfs/dbraw/zinc/12/23/70/168122370.db2.gz XUEHVOLRMXNRKQ-RYPNDVFKSA-N 0 0 204.357 4.271 2 0 endogenous,in-man BIAFRN Cc1ccc(N(C)c2ccc(C)cc2)cc1 ZINC000059558068 343710531 /nfs/dbraw/zinc/71/05/31/343710531.db2.gz IXPHIYGRFBMTLJ-UHFFFAOYSA-N 0 0 211.308 4.071 2 0 BIAFRN CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@H]2CC[C@@H]3C ZINC000085506289 168120910 /nfs/dbraw/zinc/12/09/10/168120910.db2.gz IRAQOCYXUMOFCW-XPCVCDNBSA-N 0 0 204.357 4.415 2 0 biogenic,in-vitro BIAFRN c1ccc2c(c1)C1=CCC[C@@H]3CCCC2=C13 ZINC000086861014 385055344 /nfs/dbraw/zinc/05/53/44/385055344.db2.gz HSGZRZLURXMXCX-LLVKDONJSA-N 0 0 208.304 4.431 2 0 BIAFRN c1ccc2c(c1)C1=CCC[C@H]3CCCC2=C13 ZINC000086861015 385054149 /nfs/dbraw/zinc/05/41/49/385054149.db2.gz HSGZRZLURXMXCX-NSHDSACASA-N 0 0 208.304 4.431 2 0 BIAFRN c1ccc2c(c1)cccc2[C@H]1C=CC=CC1 ZINC000086862447 322962982 /nfs/dbraw/zinc/96/29/82/322962982.db2.gz YOZDVSYZWWPHQK-ZDUSSCGKSA-N 0 0 206.288 4.440 2 0 BIAFRN c1ccc2c(c1)cccc2[C@@H]1C=CC=CC1 ZINC000086862448 385053757 /nfs/dbraw/zinc/05/37/57/385053757.db2.gz YOZDVSYZWWPHQK-CYBMUJFWSA-N 0 0 206.288 4.440 2 0 BIAFRN Cc1cc(Cl)cc(Cc2cccs2)c1 ZINC000086863975 385053813 /nfs/dbraw/zinc/05/38/13/385053813.db2.gz JJLBIWNQOAORPY-UHFFFAOYSA-N 0 0 222.740 4.301 2 0 BIAFRN O=Cc1ccccc1-c1ccc2c(O)cccc2c1 ZINC000086864023 385055067 /nfs/dbraw/zinc/05/50/67/385055067.db2.gz GDAXUOWTPFZGPQ-UHFFFAOYSA-N 0 0 248.281 4.025 2 0 BIAFRN CCC[C@@H](CC)CCCC[C@@H](C)CO ZINC000086864063 169375295 /nfs/dbraw/zinc/37/52/95/169375295.db2.gz VKKUMZLYIAPIGS-CHWSQXEVSA-N 0 0 200.366 4.002 2 0 BIAFRN CCC[C@H](CC)CCCC[C@@H](C)CO ZINC000086864064 385054492 /nfs/dbraw/zinc/05/44/92/385054492.db2.gz VKKUMZLYIAPIGS-OLZOCXBDSA-N 0 0 200.366 4.002 2 0 BIAFRN CCC[C@@H](CC)CCCC[C@H](C)CO ZINC000086864066 169375283 /nfs/dbraw/zinc/37/52/83/169375283.db2.gz VKKUMZLYIAPIGS-QWHCGFSZSA-N 0 0 200.366 4.002 2 0 BIAFRN CCC[C@H](CC)CCCC[C@H](C)CO ZINC000086864067 169495968 /nfs/dbraw/zinc/49/59/68/169495968.db2.gz VKKUMZLYIAPIGS-STQMWFEESA-N 0 0 200.366 4.002 2 0 BIAFRN CCCCPC12CC3CC(CC(C3)C1)C2 ZINC000150314532 368352483 /nfs/dbraw/zinc/35/24/83/368352483.db2.gz YXEFFHITYOBLCN-UHFFFAOYSA-N 0 0 224.328 4.434 2 0 BIAFRN CC(=O)c1c(C)cc(C)cc1Cc1cccs1 ZINC000205453866 491096855 /nfs/dbraw/zinc/09/68/55/491096855.db2.gz GFGOLZYFNFPMDF-UHFFFAOYSA-N 0 0 244.359 4.158 2 0 BIAFRN C1=CC(c2ccccc2)C=CC=1c1ccccc1 ZINC000604975474 386189919 /nfs/dbraw/zinc/18/99/19/386189919.db2.gz DTYVZRIKCFIZJX-UHFFFAOYSA-N 0 0 229.302 4.418 2 0 BIAFRN COc1cccc2cc(-c3ccccc3)oc21 ZINC000000481179 175306617 /nfs/dbraw/zinc/30/66/17/175306617.db2.gz AUJSDWKSNXVGQX-UHFFFAOYSA-N 0 0 224.259 4.108 3 0 BIAFRN Cc1ccc(NC2=NC(C)(C)C=C(C)S2)cc1 ZINC000003210672 168092399 /nfs/dbraw/zinc/09/23/99/168092399.db2.gz DOPQIXFYZWGPJF-UHFFFAOYSA-N 0 0 246.379 4.192 3 0 BIAFRN Fc1ccccc1-c1cc2ccccc2cn1 ZINC000036388753 181009373 /nfs/dbraw/zinc/00/93/73/181009373.db2.gz XPMSZEDZUVRHLK-UHFFFAOYSA-N 0 0 223.250 4.041 3 0 BIAFRN COc1ccc2cc(C3=CCCCC3)ncc2c1 ZINC000036388890 175224654 /nfs/dbraw/zinc/22/46/54/175224654.db2.gz ZZROHNDFTABJQQ-UHFFFAOYSA-N 0 0 239.318 4.201 3 0 BIAFRN Fc1ccc2cc(-c3ccccc3)ncc2c1 ZINC000061968976 180990019 /nfs/dbraw/zinc/99/00/19/180990019.db2.gz ZYAXWDOJTGEZFO-UHFFFAOYSA-N 0 0 223.250 4.041 3 0 BIAFRN Fc1ccc2cc(-c3ccccc3F)ncc2c1 ZINC000061968977 180990203 /nfs/dbraw/zinc/99/02/03/180990203.db2.gz DNRFUWSVVXBHIV-UHFFFAOYSA-N 0 0 241.240 4.180 3 0 BIAFRN Fc1ccc2cnc(-c3ccccc3F)cc2c1 ZINC000061968983 180991149 /nfs/dbraw/zinc/99/11/49/180991149.db2.gz MLSXMYFKKPFNMG-UHFFFAOYSA-N 0 0 241.240 4.180 3 0 BIAFRN CCCCc1nc2ccc(F)cc2cc1C ZINC000095600581 169027631 /nfs/dbraw/zinc/02/76/31/169027631.db2.gz GBGOCSYZNCKNLX-UHFFFAOYSA-N 0 0 217.287 4.025 3 0 BIAFRN