smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=C1Oc2c(ccc3cc(C)ncc23)C1=O ZINC000000007754 188225510 /nfs/dbraw/zinc/22/55/10/188225510.db2.gz KJJZKDAMKKPUPJ-UHFFFAOYSA-N 0 0 239.274 3.412 1 30 BGEFRN C[C@@H]1C(=O)C=CN2c3ccc(Cl)cc3CC[C@@H]12 ZINC000000022628 132312433 /nfs/dbraw/zinc/31/24/33/132312433.db2.gz VKAGNHCBASQZNC-CABZTGNLSA-N 0 0 247.725 3.194 1 30 BGEFRN Cc1cccc(C(=O)ON=C2CCSCC2)c1 ZINC000000192207 179025635 /nfs/dbraw/zinc/02/56/35/179025635.db2.gz FFZJOOWNMMNIAE-UHFFFAOYSA-N 0 0 249.335 3.035 1 30 BGEFRN CC1=C[C@H](C(C#N)C#N)C=C(c2ccccc2)O1 ZINC000000237856 168126817 /nfs/dbraw/zinc/12/68/17/168126817.db2.gz QWFSICOHWJBJCG-ZDUSSCGKSA-N 0 0 236.274 3.241 1 30 BGEFRN COC1=C(c2ccccc2)C(=O)c2ccccc21 ZINC000000404890 174013248 /nfs/dbraw/zinc/01/32/48/174013248.db2.gz KYDYZFPREQVUJP-UHFFFAOYSA-N 0 0 236.270 3.398 1 30 BGEFRN C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(C)=C3C[C@H]12 ZINC000000485449 574411079 /nfs/dbraw/zinc/41/10/79/574411079.db2.gz OTDVFDVEFZSECW-KYOSRNDESA-N 0 0 232.323 3.385 1 30 endogenous,in-man BGEFRN O=C(CCCCCCCCc1ccccc1)NO ZINC000001532965 581101301 /nfs/dbraw/zinc/10/13/01/581101301.db2.gz QPQXHUPMOXYPRK-UHFFFAOYSA-N 0 0 249.354 3.465 1 30 BGEFRN C=C1C(=O)O[C@H]2C[C@@]3(C)CCC[C@@H](C)C3=C[C@@H]12 ZINC000001607782 187364369 /nfs/dbraw/zinc/36/43/69/187364369.db2.gz PXOYOCNNSUAQNS-WRPZCXLFSA-N 0 0 232.323 3.241 1 30 endogenous,in-man BGEFRN C=C1C(=O)O[C@H]2C[C@]3(C)CCCC(=C)[C@@H]3C[C@H]12 ZINC000001607783 187364225 /nfs/dbraw/zinc/36/42/25/187364225.db2.gz CVUANYCQTOGILD-OSFYFWSMSA-N 0 0 232.323 3.241 1 30 biogenic,in-vitro BGEFRN CC1=CC(=O)C[C@]2(C)CC[C@@H]3C[C@]12OC3(C)C ZINC000001617666 168092545 /nfs/dbraw/zinc/09/25/45/168092545.db2.gz GOGQVLFORQZAOZ-UGFHNGPFSA-N 0 0 234.339 3.260 1 30 BGEFRN C=CC[C@H]1C(=O)CC2(C)CC(=O)[C@H](CC=C)C12C ZINC000001619630 187364648 /nfs/dbraw/zinc/36/46/48/187364648.db2.gz RJZMMPOEPPYYEM-RBAVJSINSA-N 0 0 246.350 3.329 1 30 BGEFRN C=CCC[C@H](O)c1cc(C)c(O)c(C)c1 ZINC000001629586 166304494 /nfs/dbraw/zinc/30/44/94/166304494.db2.gz ZPYXXKBGYSHNDC-LBPRGKRZSA-N 0 0 206.285 3.009 1 30 BGEFRN C#CCCCCC#Cc1ccccc1C(=O)OC ZINC000001631807 188226520 /nfs/dbraw/zinc/22/65/20/188226520.db2.gz MPQDPTXPCUYGHH-UHFFFAOYSA-N 0 0 240.302 3.018 1 30 BGEFRN CN(C)/C=N/c1c(Cl)cccc1Cl ZINC000001662410 172351823 /nfs/dbraw/zinc/35/18/23/172351823.db2.gz YJGZLWZSLMORJS-WUXMJOGZSA-N 0 0 217.099 3.215 1 30 BGEFRN C=C1CCC[C@@]2(C)C[C@@H]3OC(=O)[C@@H](C)[C@H]3C[C@H]12 ZINC000002123455 571682793 /nfs/dbraw/zinc/68/27/93/571682793.db2.gz YYJRTJYCOMIDIC-PFFFPCNUSA-N 0 0 234.339 3.321 1 30 endogenous,in-man BGEFRN C=C1C(=O)O[C@H]2C[C@]3(C)CCC[C@H](C)C3=C[C@@H]12 ZINC000002508129 571682764 /nfs/dbraw/zinc/68/27/64/571682764.db2.gz PXOYOCNNSUAQNS-PBLBJHRBSA-N 0 0 232.323 3.241 1 30 endogenous,in-man BGEFRN C[C@H]1C(=O)C=CN2c3ccc(Cl)cc3CC[C@@H]12 ZINC000003950302 132316168 /nfs/dbraw/zinc/31/61/68/132316168.db2.gz VKAGNHCBASQZNC-SKDRFNHKSA-N 0 0 247.725 3.194 1 30 BGEFRN C=C1[C@@H](O)C[C@H]2[C@@H]3CC[C@H](C)[C@]12CC3(C)C ZINC000003994500 517319487 /nfs/dbraw/zinc/31/94/87/517319487.db2.gz PXTIGSAHLHFBJH-HZQNPPOTSA-N 0 0 220.356 3.386 1 30 BGEFRN CC(C)Sc1nc(C#N)cc2c1CCCC2 ZINC000004100163 167338274 /nfs/dbraw/zinc/33/82/74/167338274.db2.gz BKSDQGVGMMDXRJ-UHFFFAOYSA-N 0 0 232.352 3.333 1 30 BGEFRN N#C[C@@H]1[C@H](C(=O)c2ccccc2)[C@@H]2CC[C@H]1C2 ZINC000004156348 181070779 /nfs/dbraw/zinc/07/07/79/181070779.db2.gz UQTXKRNSFAKAPN-RFQIPJPRSA-N 0 0 225.291 3.055 1 30 BGEFRN N#C[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)c1ccccc1 ZINC000004156349 181070777 /nfs/dbraw/zinc/07/07/77/181070777.db2.gz UQTXKRNSFAKAPN-CRWXNKLISA-N 0 0 225.291 3.055 1 30 BGEFRN CC(C)NC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000004878183 187928862 /nfs/dbraw/zinc/92/88/62/187928862.db2.gz LWWDHCWUGFVCRN-PTNGSMBKSA-N 0 0 249.697 3.198 1 30 BGEFRN Cc1cccc(NN=Cc2ccccc2O)c1 ZINC000004924219 179120580 /nfs/dbraw/zinc/12/05/80/179120580.db2.gz BYWBTFMAPMSBSB-XNTDXEJSSA-N 0 0 226.279 3.147 1 30 BGEFRN C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(C)=C3C[C@@H]12 ZINC000005368282 571688655 /nfs/dbraw/zinc/68/86/55/571688655.db2.gz OTDVFDVEFZSECW-LNSITVRQSA-N 0 0 232.323 3.385 1 30 endogenous,in-man BGEFRN C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@@H]12 ZINC000005529670 187874381 /nfs/dbraw/zinc/87/43/81/187874381.db2.gz GAXXKXAIPLVKGB-PEDHHIEDSA-N 0 0 232.323 3.097 1 30 BGEFRN C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@H]12 ZINC000005530706 574412521 /nfs/dbraw/zinc/41/25/21/574412521.db2.gz YYJRTJYCOMIDIC-GEJOOGBSSA-N 0 0 234.339 3.321 1 30 endogenous,in-man BGEFRN C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3C[C@H]12 ZINC000005530779 574412526 /nfs/dbraw/zinc/41/25/26/574412526.db2.gz YYJRTJYCOMIDIC-XLFUENPSSA-N 0 0 234.339 3.321 1 30 endogenous,in-man BGEFRN N#C[C@@H]1CCC[C@H]2SC(F)(F)C(F)(F)[C@H]21 ZINC000005600428 181060958 /nfs/dbraw/zinc/06/09/58/181060958.db2.gz YGWLUAYAMMOYSR-XVMARJQXSA-N 0 0 239.237 3.270 1 30 BGEFRN C=C1C(=O)O[C@@H]2CC(=C)[C@H]3CC=C(C)[C@H]3C[C@@H]12 ZINC000005757674 187711438 /nfs/dbraw/zinc/71/14/38/187711438.db2.gz KREYKRAJLBRHAZ-YIYPIFLZSA-N 0 0 230.307 3.017 1 30 BGEFRN CCON/C=N/c1c(Cl)cccc1Cl ZINC000005859382 170461059 /nfs/dbraw/zinc/46/10/59/170461059.db2.gz DZRPMKHOFPOJQY-UHFFFAOYSA-N 0 0 233.098 3.194 1 30 BGEFRN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@H]12 ZINC000005881436 187391554 /nfs/dbraw/zinc/39/15/54/187391554.db2.gz YYJRTJYCOMIDIC-GGAZOKNXSA-N 0 0 234.339 3.321 1 30 BGEFRN C=CCC[C@H]1CCCCC/C1=N\N(C)C ZINC000005922665 166303771 /nfs/dbraw/zinc/30/37/71/166303771.db2.gz JHDFENFBBMSVAW-FWJVZWRSSA-N 0 0 208.349 3.451 1 30 BGEFRN C=CCC[C@@H]1CCCCC/C1=N\N(C)C ZINC000005922667 166296875 /nfs/dbraw/zinc/29/68/75/166296875.db2.gz JHDFENFBBMSVAW-VEOJIXDASA-N 0 0 208.349 3.451 1 30 BGEFRN C=C1CC[C@@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@H]3[C@@H]12 ZINC000006361656 560205594 /nfs/dbraw/zinc/20/55/94/560205594.db2.gz NETSQGRTUNRXEO-ZOBORPQBSA-N 0 0 230.307 3.017 1 30 biogenic,in-vitro BGEFRN C=C1CC[C@@H]2C(=C)CC[C@@H]3C(=C)C(=O)O[C@@H]3[C@@H]12 ZINC000006361657 560205669 /nfs/dbraw/zinc/20/56/69/560205669.db2.gz NETSQGRTUNRXEO-MQYQWHSLSA-N 0 0 230.307 3.017 1 30 biogenic,in-vitro BGEFRN CN(C)/C=N/n1c2ccccc2c2ccccc21 ZINC000006371845 172352110 /nfs/dbraw/zinc/35/21/10/172352110.db2.gz ZMZQESQRPVVTKB-LFIBNONCSA-N 0 0 237.306 3.148 1 30 BGEFRN C=CCC[C@@H](O)c1cc(C)c(O)c(C)c1 ZINC000006484496 166297635 /nfs/dbraw/zinc/29/76/35/166297635.db2.gz ZPYXXKBGYSHNDC-GFCCVEGCSA-N 0 0 206.285 3.009 1 30 BGEFRN C#CCCCC(=S)Nc1ccccc1 ZINC000007991710 188224797 /nfs/dbraw/zinc/22/47/97/188224797.db2.gz BCVBEQPOPKDGFH-UHFFFAOYSA-N 0 0 203.310 3.229 1 30 BGEFRN C=C(C)[C@@H](O)/C=C/C=C/c1ccccc1 ZINC000007992208 187875170 /nfs/dbraw/zinc/87/51/70/187875170.db2.gz QANYBZUFTNCOOT-ITGGSKLNSA-N 0 0 200.281 3.193 1 30 BGEFRN C=C(C(C)=O)[C@H](O)c1ccc2ccccc2c1 ZINC000008860541 187759409 /nfs/dbraw/zinc/75/94/09/187759409.db2.gz PONBQNYVIMSJPO-HNNXBMFYSA-N 0 0 226.275 3.018 1 30 BGEFRN C=C(C(C)=O)[C@@H](O)c1ccc2ccccc2c1 ZINC000008860542 187249347 /nfs/dbraw/zinc/24/93/47/187249347.db2.gz PONBQNYVIMSJPO-OAHLLOKOSA-N 0 0 226.275 3.018 1 30 BGEFRN Cc1ccc(/N=C2\CCCCCN2C)c(C#N)c1 ZINC000013111114 178359192 /nfs/dbraw/zinc/35/91/92/178359192.db2.gz NOROOZYXBXRQNO-BMRADRMJSA-N 0 0 241.338 3.403 1 30 BGEFRN C/C(=N\N1[C@@H](C)CCC[C@@H]1C)c1ccccc1O ZINC000013119095 188279180 /nfs/dbraw/zinc/27/91/80/188279180.db2.gz ZGMIGNCBBQMJEL-HPJJITKJSA-N 0 0 246.354 3.379 1 30 BGEFRN C=C(CC/C=C(/C)CO)C1CCC(C)(O)CC1 ZINC000013377310 560215563 /nfs/dbraw/zinc/21/55/63/560215563.db2.gz BWQLMOGBKVQMOL-XGICHPGQSA-N 0 0 238.371 3.203 1 30 biogenic,in-vitro BGEFRN CC(C)=CC(=O)C[C@@H](C)[C@@H]1CCC(C)=CC1=O ZINC000013377315 188342759 /nfs/dbraw/zinc/34/27/59/188342759.db2.gz GJMJFKHIALXTFH-OCCSQVGLSA-N 0 0 234.339 3.473 1 30 BGEFRN C/C(=C/C(=O)CC(C)C)[C@@H]1CC=C(C)C(=O)C1 ZINC000013377318 571699551 /nfs/dbraw/zinc/69/95/51/571699551.db2.gz KXTCYNARSLCXMW-LLBKUYECSA-N 0 0 234.339 3.473 1 30 endogenous,in-man BGEFRN C=CCNC(=O)SCc1c[nH]c2ccccc12 ZINC000013380041 166382194 /nfs/dbraw/zinc/38/21/94/166382194.db2.gz OBOJQFIBBALTIN-UHFFFAOYSA-N 0 0 246.335 3.297 1 30 in-vitro BGEFRN C=C1c2cc(O)c(C)cc2[C@@H](C(C)C)C[C@@H]1O ZINC000013381386 290776284 /nfs/dbraw/zinc/77/62/84/290776284.db2.gz TZQJUIQPFZWYSD-ABAIWWIYSA-N 0 0 232.323 3.218 1 30 biogenic,in-vitro BGEFRN C=C(C)C(=O)CC[C@@]1(C)[C@H]2CC[C@]1(C)[C@H](O)C2 ZINC000013382826 290774447 /nfs/dbraw/zinc/77/44/47/290774447.db2.gz MMYXNKRPSPAXBS-PMOUVXMZSA-N 0 0 236.355 3.099 1 30 biogenic,in-vitro BGEFRN CC(=O)CC[C@H]1[C@H]2CC(=C(C)C)C(=O)C[C@]21C ZINC000013412573 571700662 /nfs/dbraw/zinc/70/06/62/571700662.db2.gz HUZJLWLCLJEXEL-GUTXKFCHSA-N 0 0 234.339 3.307 1 30 endogenous,in-man BGEFRN C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/CO ZINC000013415433 187566398 /nfs/dbraw/zinc/56/63/98/187566398.db2.gz CPESJRIILXBEOJ-CACDNMLQSA-N 0 0 238.371 3.059 1 30 BGEFRN CCCC#CC#CCCCOC(=O)CC(C)C ZINC000013433525 571701351 /nfs/dbraw/zinc/70/13/51/571701351.db2.gz NVMLEKVHEUTCIU-UHFFFAOYSA-N 0 0 234.339 3.163 1 30 endogenous,in-man BGEFRN O=C1C=C(C2CCCCC2)c2ccccc2C1=O ZINC000013443907 581100914 /nfs/dbraw/zinc/10/09/14/581100914.db2.gz BLDVOPPOHQOEHQ-UHFFFAOYSA-N 0 0 240.302 3.416 1 30 BGEFRN C=C1Cc2occ(C)c2C(=O)C[C@H](C)C[C@@H]2O[C@@H]12 ZINC000013456540 187363815 /nfs/dbraw/zinc/36/38/15/187363815.db2.gz DHQZOOQNUWHCML-IIRLODAESA-N 0 0 246.306 3.067 1 30 biogenic,in-vitro BGEFRN Cc1coc2c1C(=O)[C@H]1O[C@@]1(C)CC/C=C(\C)C2 ZINC000013456547 571701440 /nfs/dbraw/zinc/70/14/40/571701440.db2.gz CVIVANCKIBYAOP-LTBMOJJQSA-N 0 0 246.306 3.211 1 30 endogenous,in-man BGEFRN Cc1coc2c1C(=O)[C@H]1O[C@]1(C)CC/C=C(\C)C2 ZINC000013456553 571701623 /nfs/dbraw/zinc/70/16/23/571701623.db2.gz CVIVANCKIBYAOP-BKILABGBSA-N 0 0 246.306 3.211 1 30 endogenous,in-man BGEFRN N#Cc1c2ncccc2[nH]c1Nc1ccccc1 ZINC000013490313 181078292 /nfs/dbraw/zinc/07/82/92/181078292.db2.gz SGMYLXVPEORMLN-UHFFFAOYSA-N 0 0 234.262 3.178 1 30 BGEFRN N#Cc1ccc(-c2c[nH]c(-c3cccnc3)n2)cc1 ZINC000013553753 181093958 /nfs/dbraw/zinc/09/39/58/181093958.db2.gz ZAMPWUGMBYZMCM-UHFFFAOYSA-N 0 0 246.273 3.010 1 30 BGEFRN C=CCN1c2ccc(C)cc2C(N=O)C1=O ZINC000013570756 188051978 /nfs/dbraw/zinc/05/19/78/188051978.db2.gz KMCODBVSTHJFKK-UHFFFAOYSA-N 0 0 216.240 3.239 1 30 BGEFRN N#Cc1ccc2c(c1)C(=Cc1c[nH]cn1)CCC2 ZINC000013611822 181131626 /nfs/dbraw/zinc/13/16/26/181131626.db2.gz QCSHDBFRWJERMU-NTUHNPAUSA-N 0 0 235.290 3.158 1 30 BGEFRN CNC(=S)C1(c2cccnc2)CCCCC1 ZINC000013651043 187761089 /nfs/dbraw/zinc/76/10/89/187761089.db2.gz VJJQGPQAUBVDNP-UHFFFAOYSA-N 0 0 234.368 3.242 1 30 BGEFRN C=C[C@]1(C)CC[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C ZINC000013685033 188224891 /nfs/dbraw/zinc/22/48/91/188224891.db2.gz ZNTHTBBAGNVESR-SFDCQRBFSA-N 0 0 232.323 3.263 1 30 BGEFRN C(#C[C@@H]1C[C@@H]1c1c[nH]cn1)CCC1CCCC1 ZINC000013795266 166224999 /nfs/dbraw/zinc/22/49/99/166224999.db2.gz FURHOQAKGUZQLH-KGLIPLIRSA-N 0 0 228.339 3.487 1 30 BGEFRN C(#C[C@H]1C[C@@H]1c1c[nH]cn1)CCC1CCCC1 ZINC000013795269 166225942 /nfs/dbraw/zinc/22/59/42/166225942.db2.gz FURHOQAKGUZQLH-KBPBESRZSA-N 0 0 228.339 3.487 1 30 BGEFRN C(#C[C@@H]1C[C@H]1c1c[nH]cn1)CCC1CCCC1 ZINC000013795278 166225833 /nfs/dbraw/zinc/22/58/33/166225833.db2.gz FURHOQAKGUZQLH-ZIAGYGMSSA-N 0 0 228.339 3.487 1 30 BGEFRN C(#C[C@H]1C[C@H]1c1c[nH]cn1)CCC1CCCC1 ZINC000013795281 166226069 /nfs/dbraw/zinc/22/60/69/166226069.db2.gz FURHOQAKGUZQLH-UONOGXRCSA-N 0 0 228.339 3.487 1 30 BGEFRN C[C@H]1Cc2cc(Cl)ccc2N2C=CC(=O)C[C@H]12 ZINC000013813823 132322340 /nfs/dbraw/zinc/32/23/40/132322340.db2.gz OBDCSTNDGGOQNF-LKFCYVNXSA-N 0 0 247.725 3.194 1 30 BGEFRN CC[C@H](C)N=CNc1ccc(-c2c[nH]cn2)cc1 ZINC000013822061 171246391 /nfs/dbraw/zinc/24/63/91/171246391.db2.gz SKJJLZMUIPRNCX-NSHDSACASA-N 0 0 242.326 3.315 1 30 BGEFRN CC1=CC[C@]2(CC1=O)[C@@H](C)CC(=O)[C@H]2C(C)C ZINC000014413223 168122190 /nfs/dbraw/zinc/12/21/90/168122190.db2.gz SXHQJMKFQDMBIW-GLQYFDAESA-N 0 0 234.339 3.163 1 30 endogenous,in-man BGEFRN CC1=CC[C@@]2(CC1=O)[C@@H](C(C)C)C(=O)C[C@@H]2C ZINC000014413227 168122274 /nfs/dbraw/zinc/12/22/74/168122274.db2.gz SXHQJMKFQDMBIW-CQDKDKBSSA-N 0 0 234.339 3.163 1 30 endogenous,in-man BGEFRN CC(C)=CC(=O)C[C@H](C)[C@H]1C=C[C@](C)(O)CC1 ZINC000014444277 571707207 /nfs/dbraw/zinc/70/72/07/571707207.db2.gz OZDOAMOSJAOPRV-YDHLFZDLSA-N 0 0 236.355 3.265 1 30 endogenous,in-man BGEFRN CC(C)=CC(=O)C[C@@H](C)[C@H]1C=C[C@](C)(O)CC1 ZINC000014444279 571707342 /nfs/dbraw/zinc/70/73/42/571707342.db2.gz OZDOAMOSJAOPRV-IPYPFGDCSA-N 0 0 236.355 3.265 1 30 endogenous,in-man BGEFRN CC(C)=CC(=O)C[C@H](C)[C@@H]1C=C[C@](C)(O)CC1 ZINC000014444280 571707369 /nfs/dbraw/zinc/70/73/69/571707369.db2.gz OZDOAMOSJAOPRV-GUTXKFCHSA-N 0 0 236.355 3.265 1 30 endogenous,in-man BGEFRN CC(C)=CC(=O)C[C@@H](C)[C@@H]1C=C[C@](C)(O)CC1 ZINC000014444282 571707248 /nfs/dbraw/zinc/70/72/48/571707248.db2.gz OZDOAMOSJAOPRV-NFAWXSAZSA-N 0 0 236.355 3.265 1 30 endogenous,in-man BGEFRN CC(C)=CCCC(C)=C1C[C@H](O)C(C)=CC1=O ZINC000014444411 560221487 /nfs/dbraw/zinc/22/14/87/560221487.db2.gz BFOSUQZIPYHFHA-QCBUVIIYSA-N 0 0 234.339 3.185 1 30 biogenic,in-vitro BGEFRN C=C(C)[C@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@]2(O)C1 ZINC000014452356 571708070 /nfs/dbraw/zinc/70/80/70/571708070.db2.gz WDFLKCAWQQMJCA-QEJZJMRPSA-N 0 0 234.339 3.019 1 30 endogenous,in-man BGEFRN C=C(C)[C@@H]1CC[C@]2(C)CC(=O)C=C(C)[C@@]2(O)C1 ZINC000014452357 571708045 /nfs/dbraw/zinc/70/80/45/571708045.db2.gz WDFLKCAWQQMJCA-YUELXQCFSA-N 0 0 234.339 3.019 1 30 endogenous,in-man BGEFRN C=C(C)[C@H]1CC[C@]2(C)CC(=O)C=C(C)[C@@]2(O)C1 ZINC000014452358 571708080 /nfs/dbraw/zinc/70/80/80/571708080.db2.gz WDFLKCAWQQMJCA-CFVMTHIKSA-N 0 0 234.339 3.019 1 30 endogenous,in-man BGEFRN CC1=C2C(=O)[C@H](C(C)C)CC[C@@]2(C)[C@@H](O)CC1 ZINC000014452626 571708707 /nfs/dbraw/zinc/70/87/07/571708707.db2.gz SZNXJUGSSOHWJM-HUBLWGQQSA-N 0 0 236.355 3.099 1 30 endogenous,in-man BGEFRN CC1=C2C(=O)[C@@H](C(C)C)CC[C@@]2(C)[C@@H](O)CC1 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BGEFRN C=C1C(=O)O[C@H]2C[C@@]3(C)CCCC(C)=C3C[C@@H]12 ZINC000015207304 571735078 /nfs/dbraw/zinc/73/50/78/571735078.db2.gz OTDVFDVEFZSECW-CORIIIEPSA-N 0 0 232.323 3.385 1 30 endogenous,in-man BGEFRN C=C1C(=O)O[C@H]2C[C@@]3(C)CCCC(C)=C3C[C@H]12 ZINC000015207307 571735111 /nfs/dbraw/zinc/73/51/11/571735111.db2.gz OTDVFDVEFZSECW-OSAQELSMSA-N 0 0 232.323 3.385 1 30 endogenous,in-man BGEFRN C=C1CCC[C@]2(C)CC[C@@H]3C[C@]12OC(=O)C3=C ZINC000015207356 290775504 /nfs/dbraw/zinc/77/55/04/290775504.db2.gz LGGISTNQEQBGNY-YUELXQCFSA-N 0 0 232.323 3.385 1 30 biogenic,in-vitro BGEFRN C=C1CC=C[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12 ZINC000015208031 560229298 /nfs/dbraw/zinc/22/92/98/560229298.db2.gz JQICWKRTHOPTEO-KCQAQPDRSA-N 0 0 230.307 3.161 1 30 biogenic,in-vitro BGEFRN C=C1CC=C[C@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12 ZINC000015208040 560229304 /nfs/dbraw/zinc/22/93/04/560229304.db2.gz NRBVPMLNGGQOLX-SWLSCSKDSA-N 0 0 228.291 3.286 1 30 biogenic,in-vitro BGEFRN C=C1CCC[C@]2(C)CC[C@@](O)(C(C)C)C(=O)[C@@H]12 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C=C1[C@](C)(O)CC[C@@]1(C)c1ccc(C)cc1O ZINC000034581560 188081982 /nfs/dbraw/zinc/08/19/82/188081982.db2.gz OTLGMBCGSIMCIP-HUUCEWRRSA-N 0 0 232.323 3.059 1 30 BGEFRN Cc1ccc(OCC#Cc2cccc(C)n2)cc1 ZINC000034584131 178809639 /nfs/dbraw/zinc/80/96/39/178809639.db2.gz GMIZGDGVYPBQCS-UHFFFAOYSA-N 0 0 237.302 3.129 1 30 in-vivo BGEFRN CC[C@]12Cc3cc(O)ccc3C1=C(C)C(=O)CC2 ZINC000034633772 171218187 /nfs/dbraw/zinc/21/81/87/171218187.db2.gz HDCICPRPCFHBGD-INIZCTEOSA-N 0 0 242.318 3.481 1 30 BGEFRN CC1=C2c3ccc(O)cc3C[C@@]23CC[C@H](C3)C1=O ZINC000034633863 168091155 /nfs/dbraw/zinc/09/11/55/168091155.db2.gz GEIBIWSZZONOLB-HWPZZCPQSA-N 0 0 240.302 3.091 1 30 BGEFRN CC[C@]12Cc3cc(O)ccc3C1=CC(=O)CC2 ZINC000034799656 171217861 /nfs/dbraw/zinc/21/78/61/171217861.db2.gz NNOSFPNZQSGPEI-HNNXBMFYSA-N 0 0 228.291 3.091 1 30 BGEFRN C=C[C@@]1(C)CCC2=C(C)C(=O)O[C@H]2[C@@H]1C(=C)C ZINC000035837563 187230322 /nfs/dbraw/zinc/23/03/22/187230322.db2.gz GXRBKDQCWNWEHB-GUTXKFCHSA-N 0 0 232.323 3.407 1 30 BGEFRN CC1=C(c2ccc(F)c(F)c2)/C(=N/O)CC1 ZINC000035874624 168088700 /nfs/dbraw/zinc/08/87/00/168088700.db2.gz IWIISAICFPMOQQ-RVDMUPIBSA-N 0 0 223.222 3.362 1 30 BGEFRN C(=N/c1ccc2ccccc2n1)\c1ccccn1 ZINC000036382723 166229732 /nfs/dbraw/zinc/22/97/32/166229732.db2.gz VQQMJVMFNOEXHJ-GZTJUZNOSA-N 0 0 233.274 3.380 1 30 BGEFRN C(=N/c1ccc2ccccc2n1)\c1cccnc1 ZINC000036382725 166229666 /nfs/dbraw/zinc/22/96/66/166229666.db2.gz BHSCOIDRHMIXMK-GZTJUZNOSA-N 0 0 233.274 3.380 1 30 BGEFRN C(=N/c1cccnc1)\c1ccnc2ccccc12 ZINC000036382790 166229650 /nfs/dbraw/zinc/22/96/50/166229650.db2.gz QVAZBXGRWCIUSC-VCHYOVAHSA-N 0 0 233.274 3.380 1 30 BGEFRN COc1ccc(/C=N/Oc2ccccc2)cc1 ZINC000036439307 175049149 /nfs/dbraw/zinc/04/91/49/175049149.db2.gz JRMHBZHENZWWCW-RVDMUPIBSA-N 0 0 227.263 3.108 1 30 BGEFRN C=C1CC[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@H]3[C@@H]12 ZINC000038218909 290775266 /nfs/dbraw/zinc/77/52/66/290775266.db2.gz NETSQGRTUNRXEO-XDQVBPFNSA-N 0 0 230.307 3.017 1 30 biogenic,in-vitro BGEFRN 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3.241 1 30 BGEFRN CC1=C2CC[C@]3(C)[C@H](O)[C@@H](C)C[C@@H]3[C@@H]2CCC1=O ZINC000040676514 168091264 /nfs/dbraw/zinc/09/12/64/168091264.db2.gz MQUWOZCDCNPFTM-KRNPMLGVSA-N 0 0 248.366 3.099 1 30 BGEFRN CCCSc1ccc(C#N)c(OC)c1 ZINC000040827701 169341127 /nfs/dbraw/zinc/34/11/27/169341127.db2.gz SYEDQZDHJDTUDG-UHFFFAOYSA-N 0 0 207.298 3.069 1 30 in-vivo BGEFRN C=C(C)[C@@H]1CC(=O)c2cc(Cl)ccc2O1 ZINC000040828237 188043305 /nfs/dbraw/zinc/04/33/05/188043305.db2.gz PFEIFKWMEBHCAL-LBPRGKRZSA-N 0 0 222.671 3.250 1 30 BGEFRN C=C(C)[C@H]1CC(=O)c2cc(Cl)ccc2O1 ZINC000040828240 187354762 /nfs/dbraw/zinc/35/47/62/187354762.db2.gz PFEIFKWMEBHCAL-GFCCVEGCSA-N 0 0 222.671 3.250 1 30 BGEFRN C=C(C)[C@@H]1CC[C@@H](C)[C@@]2(O)CC(=O)C(C)=C2C1 ZINC000040834952 187264624 /nfs/dbraw/zinc/26/46/24/187264624.db2.gz ZRPQZLPROFXWRW-HCKVZZMMSA-N 0 0 234.339 3.019 1 30 BGEFRN C=C(C)[C@@H]1CC(=O)c2ccccc2S1 ZINC000040862985 188043003 /nfs/dbraw/zinc/04/30/03/188043003.db2.gz IKPBEMCZMZIRSW-LBPRGKRZSA-N 0 0 204.294 3.310 1 30 BGEFRN C=C1CC[C@@H](C(C)C)/C=C/[C@@](C)(O)CC[C@@H]1O ZINC000040873959 188396581 /nfs/dbraw/zinc/39/65/81/188396581.db2.gz NSIOXFVMCTYIOU-UVIYIIQCSA-N 0 0 238.371 3.057 1 30 biogenic,in-vitro BGEFRN O=C1CCCC/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000040955308 182725391 /nfs/dbraw/zinc/72/53/91/182725391.db2.gz DDFDJWLOLZEYJK-DHZHZOJOSA-N 0 0 231.251 3.121 1 30 BGEFRN COc1cc(SC(C)C)ccc1C#N ZINC000040979110 175012984 /nfs/dbraw/zinc/01/29/84/175012984.db2.gz MIAOMCWVGGHYSA-UHFFFAOYSA-N 0 0 207.298 3.067 1 30 in-vivo BGEFRN COc1cc(SCC2CCC2)ccc1C#N ZINC000040981131 175013467 /nfs/dbraw/zinc/01/34/67/175013467.db2.gz VLNPFRWDACXANC-UHFFFAOYSA-N 0 0 233.336 3.459 1 30 in-vivo BGEFRN C=C1[C@H](CCCCCCCC)[C@@H]1CC(N)=O ZINC000042764205 187266631 /nfs/dbraw/zinc/26/66/31/187266631.db2.gz LEGBFANSOIRDAX-QWHCGFSZSA-N 0 0 223.360 3.415 1 30 BGEFRN C=C[C@@]1(C)CC2=C(C[C@H]1C(=C)C)C(=O)C=CC2=O ZINC000042922524 560085691 /nfs/dbraw/zinc/08/56/91/560085691.db2.gz KZWBZRSKUWXBGO-BBRMVZONSA-N 0 0 242.318 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228.247 3.190 1 30 BGEFRN CC(C)[C@H]1CC[C@H](C)C/C1=[NH+]\CCCC(=O)[O-] ZINC000103195628 188323962 /nfs/dbraw/zinc/32/39/62/188323962.db2.gz PJBPJVMCCWFJOT-ZZDFFKCPSA-N 0 0 239.359 3.384 1 30 BGEFRN C=C(C)[C@@H]1CC=C(C)/C(=[NH+]/CCCC(=O)[O-])C1 ZINC000103195637 188150296 /nfs/dbraw/zinc/15/02/96/188150296.db2.gz YQLBTWHGPOIMPG-ODHUPUGDSA-N 0 0 235.327 3.225 1 30 BGEFRN CC1=C/C(=[NH+]/CCCC(=O)[O-])CC(C)(C)C1 ZINC000103195640 168089916 /nfs/dbraw/zinc/08/99/16/168089916.db2.gz VHHKAMMFHOSQJC-KAMYIIQDSA-N 0 0 223.316 3.059 1 30 BGEFRN COC1=CC(=O)c2cccc3cccc1c32 ZINC000103209308 174014535 /nfs/dbraw/zinc/01/45/35/174014535.db2.gz MEDDRBLADFZXGF-UHFFFAOYSA-N 0 0 210.232 3.023 1 30 BGEFRN c1ccc(CN=Nc2cnc3ccccc3n2)cc1 ZINC000103258038 166229414 /nfs/dbraw/zinc/22/94/14/166229414.db2.gz PJMRMTRYDZMQEX-LICLKQGHSA-N 0 0 248.289 3.076 1 30 BGEFRN C[C@@H]1C=CN(/N=C/c2cccc3ccccc23)O1 ZINC000103277703 188150609 /nfs/dbraw/zinc/15/06/09/188150609.db2.gz WRZMTQUXINCDFG-PILJQMSFSA-N 0 0 238.290 3.323 1 30 BGEFRN CCCCCCCCN1C(=O)C(C)=C(C)C1=O ZINC000103280004 168653148 /nfs/dbraw/zinc/65/31/48/168653148.db2.gz SYUDZVMBTHMMTA-UHFFFAOYSA-N 0 0 237.343 3.052 1 30 BGEFRN C=CCc1cccc(OCC)c1OCC ZINC000103282826 187291652 /nfs/dbraw/zinc/29/16/52/187291652.db2.gz RQSIKUKAIKLGQP-UHFFFAOYSA-N 0 0 206.285 3.213 1 30 BGEFRN C(=C/c1ccccc1)\C=N\Cc1cccnc1 ZINC000103286304 188323518 /nfs/dbraw/zinc/32/35/18/188323518.db2.gz YFQPWLSUCIMVRX-PVZXKMMOSA-N 0 0 222.291 3.366 1 30 BGEFRN C=CCSC(=S)n1cnc2ccccc21 ZINC000103287155 166427341 /nfs/dbraw/zinc/42/73/41/166427341.db2.gz DIEAWLJCTGTSRJ-UHFFFAOYSA-N 0 0 234.349 3.089 1 30 BGEFRN Clc1ccccc1/C=N/Cc1cccnc1 ZINC000103287701 180594009 /nfs/dbraw/zinc/59/40/09/180594009.db2.gz OCXCBBIBIAMODD-MHWRWJLKSA-N 0 0 230.698 3.354 1 30 BGEFRN C(=N/Cc1cccnc1)\c1c[nH]c2ccccc12 ZINC000103287820 166230357 /nfs/dbraw/zinc/23/03/57/166230357.db2.gz YBRQIMKPFIMIED-LICLKQGHSA-N 0 0 235.290 3.182 1 30 BGEFRN CC1=C2C(=O)[C@](O)(C(C)C)CC[C@@]2(C)CCC1 ZINC000103558032 290778953 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232.323 3.241 1 30 biogenic BGEFRN C=C1CC[C@@H](O)C(C)(C)/C=C\[C@H](C)CCC1=O ZINC000169291524 188162025 /nfs/dbraw/zinc/16/20/25/188162025.db2.gz SSWUIXHLQYARRL-RHWCBERRSA-N 0 0 236.355 3.265 1 30 BGEFRN C/C1=C/CC2=C(C/C(C)=C\CC1)C(=O)C=CC2=O ZINC000169298231 188337417 /nfs/dbraw/zinc/33/74/17/188337417.db2.gz IYBUBJTWRYPRSI-ODASSNHZSA-N 0 0 242.318 3.458 1 30 BGEFRN C/C1=C\CC2=C(C/C(C)=C/CC1)C(=O)C=CC2=O ZINC000169298232 188337831 /nfs/dbraw/zinc/33/78/31/188337831.db2.gz IYBUBJTWRYPRSI-HFQMJBPSSA-N 0 0 242.318 3.458 1 30 BGEFRN C=CCN(CC=C)C(=N)C(Cl)(Cl)Cl ZINC000169323826 166327274 /nfs/dbraw/zinc/32/72/74/166327274.db2.gz QKTIOBAFAVBKEC-UHFFFAOYSA-N 0 0 241.549 3.008 1 30 BGEFRN C/C=C/C=C/C=C1C(=O)CC(C)(C)CC1=O ZINC000169323960 187991293 /nfs/dbraw/zinc/99/12/93/187991293.db2.gz NDVPRXLWODBNLF-YTXTXJHMSA-N 0 0 218.296 3.003 1 30 BGEFRN N#Cc1ccc2c(c1)CCc1ccccc1N2 ZINC000169330420 181132826 /nfs/dbraw/zinc/13/28/26/181132826.db2.gz IUZWPMLDWFDESY-UHFFFAOYSA-N 0 0 220.275 3.400 1 30 BGEFRN C=C(C)/C=C/c1ccc2[nH]cc(CCO)c2c1 ZINC000169337059 188251331 /nfs/dbraw/zinc/25/13/31/188251331.db2.gz BJEPNPZEOVTCFL-ONEGZZNKSA-N 0 0 227.307 3.292 1 30 BGEFRN Cc1cc2ccc3c(c2o1)C(=O)C=C(C)C3=O ZINC000169350648 168092180 /nfs/dbraw/zinc/09/21/80/168092180.db2.gz KTOJRMXHYYQCOH-UHFFFAOYSA-N 0 0 226.231 3.067 1 30 BGEFRN CC(=O)[C@H]1CC[C@H]2[C@H]3CCC(=O)C=C3CC[C@H]2C1 ZINC000169355102 188520921 /nfs/dbraw/zinc/52/09/21/188520921.db2.gz FZBFFQIUPYHEAP-RKLWJJNISA-N 0 0 246.350 3.307 1 30 BGEFRN C=C(C)[C@@H](O)/C=C/C=C\c1ccccc1 ZINC000169355515 188252127 /nfs/dbraw/zinc/25/21/27/188252127.db2.gz QANYBZUFTNCOOT-JICJIDQMSA-N 0 0 200.281 3.193 1 30 BGEFRN C=C(C)[C@@H](O)/C=C\C=C\c1ccccc1 ZINC000169355516 188252348 /nfs/dbraw/zinc/25/23/48/188252348.db2.gz QANYBZUFTNCOOT-PWDRNSCTSA-N 0 0 200.281 3.193 1 30 BGEFRN C/C1=C/CC(C)(C)/C=C\[C@H](O)[C@@]2(C)O[C@H]2CC1 ZINC000169369247 188161756 /nfs/dbraw/zinc/16/17/56/188161756.db2.gz AXNPQOVZRSRGEF-IJPJSMHBSA-N 0 0 236.355 3.217 1 30 BGEFRN C/C1=C\CC(C)(C)/C=C\[C@H](O)[C@@]2(C)O[C@H]2CC1 ZINC000169369249 187991582 /nfs/dbraw/zinc/99/15/82/187991582.db2.gz AXNPQOVZRSRGEF-OUQTWGMTSA-N 0 0 236.355 3.217 1 30 BGEFRN CC1=C2CC[C@@]3(C)[C@H](C[C@@H](C)[C@@H]3O)[C@@H]2CCC1=O ZINC000169369318 168090616 /nfs/dbraw/zinc/09/06/16/168090616.db2.gz MQUWOZCDCNPFTM-CEMKBHKYSA-N 0 0 248.366 3.099 1 30 BGEFRN CC1=C2CC[C@]3(C)[C@H](C[C@H](C)[C@@H]3O)[C@@H]2CCC1=O ZINC000169369350 168090372 /nfs/dbraw/zinc/09/03/72/168090372.db2.gz MQUWOZCDCNPFTM-LRZXTXFSSA-N 0 0 248.366 3.099 1 30 BGEFRN CC1=C2CC[C@@]3(C)[C@H](C[C@H](C)[C@@H]3O)[C@@H]2CCC1=O ZINC000169369351 168091382 /nfs/dbraw/zinc/09/13/82/168091382.db2.gz MQUWOZCDCNPFTM-OFQRWPDDSA-N 0 0 248.366 3.099 1 30 BGEFRN C/C1=C\CC(C)(C)/C=C\C(=O)/C(C)=C\[C@H](O)C1 ZINC000169370455 187303886 /nfs/dbraw/zinc/30/38/86/187303886.db2.gz NBVYFPSAUFQMAK-IBUUQPOUSA-N 0 0 234.339 3.185 1 30 BGEFRN C=CCC[C@@H]1CN([Si](C)(C)C(C)(C)C)C1=O ZINC000195298962 166297190 /nfs/dbraw/zinc/29/71/90/166297190.db2.gz VOXGOKPQAMGQHD-LLVKDONJSA-N 0 0 239.435 3.416 1 30 BGEFRN C=CCC[C@H]1CN([Si](C)(C)C(C)(C)C)C1=O ZINC000195298972 166303888 /nfs/dbraw/zinc/30/38/88/166303888.db2.gz VOXGOKPQAMGQHD-NSHDSACASA-N 0 0 239.435 3.416 1 30 BGEFRN C/C=C(\C)C(=O)C[Si](C)(C)c1ccccc1 ZINC000195418639 188176594 /nfs/dbraw/zinc/17/65/94/188176594.db2.gz YDDPPSDEQUKYEV-LFYBBSHMSA-N 0 0 232.399 3.137 1 30 BGEFRN CC(C)=CC(=O)C[C@H](C)[C@@H]1C=C[C@@](C)(O)CC1 ZINC000230079639 571852672 /nfs/dbraw/zinc/85/26/72/571852672.db2.gz OZDOAMOSJAOPRV-GZBFAFLISA-N 0 0 236.355 3.265 1 30 endogenous,in-man BGEFRN CC(C)=CC(=O)C[C@H](C)[C@H]1C=C[C@@](C)(O)CC1 ZINC000230079647 571852747 /nfs/dbraw/zinc/85/27/47/571852747.db2.gz OZDOAMOSJAOPRV-KCQAQPDRSA-N 0 0 236.355 3.265 1 30 endogenous,in-man BGEFRN C=C(C)[C@@H]1CC[C@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1 ZINC000256091463 571856887 /nfs/dbraw/zinc/85/68/87/571856887.db2.gz YALFFHSIVPCNLF-BARDWOONSA-N 0 0 236.355 3.099 1 30 endogenous,in-man BGEFRN O=C(C=C(O)C=Cc1ccccc1)C(F)(F)F ZINC000004955724 342754960 /nfs/dbraw/zinc/75/49/60/342754960.db2.gz BSLHNHHXNKNPEM-QDJLDCPTSA-N 0 0 242.196 3.273 2 30 BGEFRN S[C@@]1(c2cccs2)CC=CS1 ZINC000086861264 385055570 /nfs/dbraw/zinc/05/55/70/385055570.db2.gz XTNIAAQPPXWDLX-QMMMGPOBSA-N 0 0 200.353 3.481 2 30 BGEFRN S[C@]1(c2cccs2)CC=CS1 ZINC000086861267 385053888 /nfs/dbraw/zinc/05/38/88/385053888.db2.gz XTNIAAQPPXWDLX-MRVPVSSYSA-N 0 0 200.353 3.481 2 30 BGEFRN C=C(O[C@H]1C[C@@H](C)CC(C)(C)C1)C(C)=O ZINC000086862453 385053902 /nfs/dbraw/zinc/05/39/02/385053902.db2.gz ACAPPOAWFGCBTA-SKDRFNHKSA-N 0 0 210.317 3.321 2 30 BGEFRN C=C(O[C@H]1C[C@H](C)CC(C)(C)C1)C(C)=O ZINC000086862454 188144237 /nfs/dbraw/zinc/14/42/37/188144237.db2.gz ACAPPOAWFGCBTA-CABZTGNLSA-N 0 0 210.317 3.321 2 30 BGEFRN C=C(O[C@@H]1C[C@@H](C)CC(C)(C)C1)C(C)=O ZINC000086862455 188144702 /nfs/dbraw/zinc/14/47/02/188144702.db2.gz ACAPPOAWFGCBTA-BXKDBHETSA-N 0 0 210.317 3.321 2 30 BGEFRN C=C(O[C@@H]1C[C@H](C)CC(C)(C)C1)C(C)=O ZINC000086862456 322963024 /nfs/dbraw/zinc/96/30/24/322963024.db2.gz ACAPPOAWFGCBTA-JOYOIKCWSA-N 0 0 210.317 3.321 2 30 BGEFRN CC(=O)C1=CCCC(Cc2ccco2)=C1 ZINC000086863333 385055594 /nfs/dbraw/zinc/05/55/94/385055594.db2.gz VAMWVWWUFNLEIK-UHFFFAOYSA-N 0 0 202.253 3.058 2 30 BGEFRN C=CCO[C@](O)(CCCC)C(C)(C)C ZINC000086864125 411261775 /nfs/dbraw/zinc/26/17/75/411261775.db2.gz PIPSGKKWFFBCRB-GFCCVEGCSA-N 0 0 200.322 3.114 2 30 BGEFRN C=CCO[C@@](O)(CCCC)C(C)(C)C ZINC000086864126 166422914 /nfs/dbraw/zinc/42/29/14/166422914.db2.gz PIPSGKKWFFBCRB-LBPRGKRZSA-N 0 0 200.322 3.114 2 30 BGEFRN N#CCc1ccsc1Cc1ccccc1 ZINC000086864228 188144362 /nfs/dbraw/zinc/14/43/62/188144362.db2.gz AZOCNAVOXHQZAR-UHFFFAOYSA-N 0 0 213.305 3.405 2 30 BGEFRN FC(F)(F)[C@@H](S)Cc1ccccc1 ZINC000086864244 385053860 /nfs/dbraw/zinc/05/38/60/385053860.db2.gz JUNCASGKJURDEU-QMMMGPOBSA-N 0 0 206.232 3.090 2 30 BGEFRN FC(F)(F)[C@H](S)Cc1ccccc1 ZINC000086864245 385053692 /nfs/dbraw/zinc/05/36/92/385053692.db2.gz JUNCASGKJURDEU-MRVPVSSYSA-N 0 0 206.232 3.090 2 30 BGEFRN C=C(OCc1cccc2ccccc21)C(C)=O ZINC000205416814 368414453 /nfs/dbraw/zinc/41/44/53/368414453.db2.gz FNGGENBHBHGWPF-UHFFFAOYSA-N 0 0 226.275 3.459 2 30 BGEFRN CC(=O)[C@H](C)ON1C(C)(C)CCCC1(C)C ZINC000205420380 368414487 /nfs/dbraw/zinc/41/44/87/368414487.db2.gz FFQICPCJIWEILH-NSHDSACASA-N 0 0 227.348 3.421 2 30 BGEFRN CC(=O)[C@@H](C)ON1C(C)(C)CCCC1(C)C ZINC000205420391 356456767 /nfs/dbraw/zinc/45/67/67/356456767.db2.gz FFQICPCJIWEILH-LLVKDONJSA-N 0 0 227.348 3.421 2 30 BGEFRN N#C[C@H](c1ccccc1)c1cnccc1Cl ZINC000205429790 350147988 /nfs/dbraw/zinc/14/79/88/350147988.db2.gz LPYFFYBBYOVWJB-LLVKDONJSA-N 0 0 228.682 3.390 2 30 BGEFRN N#C[C@@H](c1ccccc1)c1cnccc1Cl ZINC000205429802 350148224 /nfs/dbraw/zinc/14/82/24/350148224.db2.gz LPYFFYBBYOVWJB-NSHDSACASA-N 0 0 228.682 3.390 2 30 BGEFRN FC/C=C/C(F)(F)[C@H](F)C(F)(F)F ZINC000205449993 368414339 /nfs/dbraw/zinc/41/43/39/368414339.db2.gz UFBIZOCXMCGTSO-QPHDTYRISA-N 0 0 210.092 3.048 2 30 BGEFRN FC/C=C/C(F)(F)[C@@H](F)C(F)(F)F ZINC000205450004 348519732 /nfs/dbraw/zinc/51/97/32/348519732.db2.gz UFBIZOCXMCGTSO-ROFOPDMZSA-N 0 0 210.092 3.048 2 30 BGEFRN COc1ccc([C@@H](C#N)C2CCC2)cc1OC ZINC000205469187 348527890 /nfs/dbraw/zinc/52/78/90/348527890.db2.gz KTWFHCDAZQQEES-LBPRGKRZSA-N 0 0 231.295 3.111 2 30 BGEFRN Cc1cccc2cc3c(N)c(C#N)sc3nc12 ZINC000000421681 179227852 /nfs/dbraw/zinc/22/78/52/179227852.db2.gz MUWMCMNRTNFPQD-UHFFFAOYSA-N 0 0 239.303 3.212 3 30 BGEFRN C[C@H]1CCC[C@H](C)N1/N=C/c1ccccc1F ZINC000003291239 177129895 /nfs/dbraw/zinc/12/98/95/177129895.db2.gz SCHYLABKZRPYEQ-ATARQRRYSA-N 0 0 234.318 3.423 3 30 BGEFRN C[C@@]12CC[C@H]3[C@@H](CC3(C)C)[C@](C)(O)CC[C@@H]1O2 ZINC000003978582 560192762 /nfs/dbraw/zinc/19/27/62/560192762.db2.gz KGYCKUADVHYVLM-SZWZKDINSA-N 0 0 238.371 3.131 3 30 in-vitro BGEFRN C[C@@]12CC[C@H]3[C@H](CC3(C)C)[C@](C)(O)CC[C@@H]1O2 ZINC000003978583 560192741 /nfs/dbraw/zinc/19/27/41/560192741.db2.gz KGYCKUADVHYVLM-JQPXUNLUSA-N 0 0 238.371 3.131 3 30 in-vitro BGEFRN C[C@@]12CC[C@@H]3[C@@H](CC3(C)C)[C@](C)(O)CC[C@@H]1O2 ZINC000003978584 560192733 /nfs/dbraw/zinc/19/27/33/560192733.db2.gz KGYCKUADVHYVLM-GGUBGCTKSA-N 0 0 238.371 3.131 3 30 in-vitro BGEFRN C[C@@]12CC[C@@H]3[C@H](CC3(C)C)[C@](C)(O)CC[C@@H]1O2 ZINC000003978585 560192765 /nfs/dbraw/zinc/19/27/65/560192765.db2.gz KGYCKUADVHYVLM-CYHVGBIXSA-N 0 0 238.371 3.131 3 30 in-vitro BGEFRN O=Nc1ccc(NOC(=O)c2ccccc2)cc1 ZINC000006440893 182879785 /nfs/dbraw/zinc/87/97/85/182879785.db2.gz JDYAFHQNENWHAB-UHFFFAOYSA-N 0 0 242.234 3.268 3 30 aggregator BGEFRN C[C@@H]1CCC[C@@H](C)N1/N=C/c1ccccc1F ZINC000006586381 176114942 /nfs/dbraw/zinc/11/49/42/176114942.db2.gz SCHYLABKZRPYEQ-DYBVGFEPSA-N 0 0 234.318 3.423 3 30 BGEFRN CC1=C/C(=C/N(C)c2ccccc2)C(=O)S1 ZINC000012341370 168089225 /nfs/dbraw/zinc/08/92/25/168089225.db2.gz OSPOLNHPFDNMAQ-LUAWRHEFSA-N 0 0 231.320 3.184 3 30 aggregator BGEFRN C[C@@H]1CCC[C@H](C)N1/N=C/c1ccccc1F ZINC000013139964 177115059 /nfs/dbraw/zinc/11/50/59/177115059.db2.gz SCHYLABKZRPYEQ-MTCUZCOSSA-N 0 0 234.318 3.423 3 30 BGEFRN N#Cc1ccc2[nH]c(CO)c(-c3ccccc3)c2c1 ZINC000015935742 181131833 /nfs/dbraw/zinc/13/18/33/181131833.db2.gz HSCRKUKUXOGHOW-UHFFFAOYSA-N 0 0 248.285 3.199 3 30 BGEFRN O=C(/C=C1\OCc2ccccc21)c1ccccc1 ZINC000095603462 181847584 /nfs/dbraw/zinc/84/75/84/181847584.db2.gz WWPOXRDUIFCTJB-YBEGLDIGSA-N 0 0 236.270 3.441 3 30 BGEFRN